idx int64 0 650k | data_source stringclasses 2 values | prompt stringlengths 259 1k | answer stringlengths 2 127 | ability stringclasses 1 value | extra_info dict |
|---|---|---|---|---|---|
0 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H18O2
H-NMR shifts (ppm): 1.72, 1.76, 2.81, 3.8, 4.49, 5.31, 6.81, 6.83, 7.04, 7.06
C-NMR shifts (ppm): 20.73, 26.5, 40.92, 64.0, 66.88, 115.92, 121.69, 130.34, 133.23, 138.99, 159.19
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(C)=CCOc1ccc(CCO)cc1 | nmr_structure_prediction | {
"c_shifts": [
20.73,
26.5,
40.92,
64,
66.88,
115.92,
121.69,
130.34,
133.23,
138.99,
159.19
],
"formula": "C13H18O2",
"h_shifts": [
1.72,
1.76,
2.81,
3.8,
4.49,
5.31,
6.8100000000000005,
6.83,
7.04,
7.06
],
"mol_id": "0000066"
} |
1 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H8O6
H-NMR shifts (ppm): 2.22, 7.02
C-NMR shifts (ppm): 17.84, 110.15, 113.03, 127.46, 138.99, 141.88, 159.19, 162.07, 182.26
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cc1cc(O)c2c(c1O)C(=O)C(O)=C(O)C2=O | nmr_structure_prediction | {
"c_shifts": [
17.84,
110.15,
113.03,
127.46,
138.99,
141.88,
159.19,
162.07,
182.26
],
"formula": "C11H8O6",
"h_shifts": [
2.22,
7.02
],
"mol_id": "0000098"
} |
2 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H11NO2
H-NMR shifts (ppm): 2.34, 2.36, 2.39, 2.8, 4.93, 4.96, 5.1, 5.13, 5.81, 5.83, 5.86, 7.53, 7.86, 8.48
C-NMR shifts (ppm): 35.15, 115.92, 127.46, 138.99, 144.76, 147.65, 150.53, 167.84
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| C=CCCc1ccc(C(=O)O)nc1 | nmr_structure_prediction | {
"c_shifts": [
35.15,
115.92,
127.46,
138.99,
144.76,
147.65,
150.53,
167.84
],
"formula": "C10H11NO2",
"h_shifts": [
2.34,
2.36,
2.39,
2.8,
4.93,
4.96,
5.1,
5.13,
5.8100000000000005,
5.83,
5.86,
7.53,
7.86,
8.48
],
"mol_id": "0000118"
} |
3 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C15H15NO2
H-NMR shifts (ppm): 2.09, 2.94, 3.89, 7.25, 7.27, 7.39, 7.49, 7.51, 8.05
C-NMR shifts (ppm): 14.96, 64.0, 110.15, 113.03, 115.92, 121.69, 124.57, 127.46, 138.99, 141.88, 144.76
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1c(C)c(C)c2[nH]c3ccccc3c2c1O | nmr_structure_prediction | {
"c_shifts": [
14.96,
64,
110.15,
113.03,
115.92,
121.69,
124.57,
127.46,
138.99,
141.88,
144.76
],
"formula": "C15H15NO2",
"h_shifts": [
2.09,
2.94,
3.89,
7.25,
7.27,
7.39,
7.49,
7.51,
8.05
],
"mol_id": "0000182"
} |
4 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C15H13N3O
H-NMR shifts (ppm): 2.81, 6.68, 7.47, 7.63, 7.65, 7.78, 7.84, 8.03, 8.05
C-NMR shifts (ppm): 32.27, 113.03, 121.69, 127.46, 133.23, 136.11, 150.53, 156.3, 164.96
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CNc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | nmr_structure_prediction | {
"c_shifts": [
32.27,
113.03,
121.69,
127.46,
133.23,
136.11,
150.53,
156.3,
164.96
],
"formula": "C15H13N3O",
"h_shifts": [
2.81,
6.68,
7.47,
7.63,
7.65,
7.78,
7.84,
8.03,
8.05
],
"mol_id": "0000225"
} |
5 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C7H8O
H-NMR shifts (ppm): 2.21, 6.75, 7.0, 7.03, 7.05, 7.09
C-NMR shifts (ppm): 17.84, 115.92, 121.69, 124.57, 130.34, 133.23, 156.3
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cc1ccccc1O | nmr_structure_prediction | {
"c_shifts": [
17.84,
115.92,
121.69,
124.57,
130.34,
133.23,
156.3
],
"formula": "C7H8O",
"h_shifts": [
2.21,
6.75,
7,
7.03,
7.05,
7.09
],
"mol_id": "0000234"
} |
6 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H11N
H-NMR shifts (ppm): 2.43, 2.53, 6.4, 7.14, 7.16, 7.3
C-NMR shifts (ppm): 14.96, 20.73, 101.49, 113.03, 121.69, 124.57, 133.23, 136.11, 138.99
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cc1cc2c(C)cccc2[nH]1 | nmr_structure_prediction | {
"c_shifts": [
14.96,
20.73,
101.49,
113.03,
121.69,
124.57,
133.23,
136.11,
138.99
],
"formula": "C10H11N",
"h_shifts": [
2.43,
2.5300000000000002,
6.4,
7.14,
7.16,
7.3
],
"mol_id": "0000246"
} |
7 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H14O2
H-NMR shifts (ppm): 0.99, 1.01, 1.64, 1.87, 1.89, 2.31, 4.86, 7.27, 7.44, 7.72
C-NMR shifts (ppm): 12.07, 23.61, 29.38, 81.3, 130.34, 133.23, 138.99, 144.76, 170.72
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCC1C=C(c2ccc(C)cc2)C(=O)O1 | nmr_structure_prediction | {
"c_shifts": [
12.07,
23.61,
29.38,
81.3,
130.34,
133.23,
138.99,
144.76,
170.72
],
"formula": "C13H14O2",
"h_shifts": [
0.99,
1.01,
1.6400000000000001,
1.87,
1.8900000000000001,
2.31,
4.86,
7.27,
7.44,
7.72
],
"mol_id": "0000256"
} |
8 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C6H6O3
H-NMR shifts (ppm): 4.59, 6.64, 7.18, 9.63
C-NMR shifts (ppm): 58.23, 113.03, 124.57, 156.3, 162.07, 179.38
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=Cc1ccc(CO)o1 | nmr_structure_prediction | {
"c_shifts": [
58.23,
113.03,
124.57,
156.3,
162.07,
179.38
],
"formula": "C6H6O3",
"h_shifts": [
4.59,
6.64,
7.18,
9.63
],
"mol_id": "0000309"
} |
9 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C8H10O2
H-NMR shifts (ppm): 3.81, 6.46, 7.01, 7.18
C-NMR shifts (ppm): 58.23, 101.49, 110.15, 130.34, 162.07
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1cccc(OC)c1 | nmr_structure_prediction | {
"c_shifts": [
58.23,
101.49,
110.15,
130.34,
162.07
],
"formula": "C8H10O2",
"h_shifts": [
3.81,
6.46,
7.01,
7.18
],
"mol_id": "0000342"
} |
10 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H18O4
H-NMR shifts (ppm): 0.89, 1.29, 1.31, 1.39, 1.41, 1.64, 1.66, 1.69, 2.8, 3.86, 4.78, 6.97
C-NMR shifts (ppm): 14.96, 23.61, 26.5, 29.38, 32.27, 52.46, 58.23, 118.8, 130.34, 141.88, 164.96, 167.84
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCCCc1occ(CO)c1C(=O)OC | nmr_structure_prediction | {
"c_shifts": [
14.96,
23.61,
26.5,
29.38,
32.27,
52.46,
58.23,
118.8,
130.34,
141.88,
164.96,
167.84
],
"formula": "C12H18O4",
"h_shifts": [
0.89,
1.29,
1.31,
1.3900000000000001,
1.4100000000000001,
1.6400000000000001,
1.6600000000000001,
1.69,
2.8,
3.86,
4.78,
6.97
],
"mol_id": "0000405"
} |
11 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C15H25NO2
H-NMR shifts (ppm): 0.89, 1.22, 1.25, 1.27, 1.29, 1.31, 1.34, 1.54, 1.56, 1.59, 2.34, 2.38, 2.41, 2.49, 2.52, 2.54, 3.46, 3.49, 4.71, 4.74, 4.76, 5.71, 5.73, 6.93
C-NMR shifts (ppm): 14.96, 23.61, 26.5, 29.38, 32.27, 40.92, 55.34, 69.76, 113.03, 127.46, 173.61, 208.22
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCCCCCC(=O)C(C)C(=O)N1C=CCC1 | nmr_structure_prediction | {
"c_shifts": [
14.96,
23.61,
26.5,
29.38,
32.27,
40.92,
55.34,
69.76,
113.03,
127.46,
173.61,
208.22
],
"formula": "C15H25NO2",
"h_shifts": [
0.89,
1.22,
1.25,
1.27,
1.29,
1.31,
1.34,
1.54,
1.56,
1.5899999999999999,
2.34,
2.38,
2.41,
2.49,
2.52,
2.54,
3.46,
3.49,
4.71,
4.74,
4.76,
5.71,
5.73,
6.93
],
"mol_id": "0000432"
} |
12 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H16O4
H-NMR shifts (ppm): 0.92, 0.94, 1.14, 1.31, 1.43, 1.45, 1.48, 1.65, 1.67, 3.42, 3.44, 5.34, 5.53, 5.64, 5.66
C-NMR shifts (ppm): 12.07, 17.84, 20.73, 29.38, 43.8, 75.53, 104.38, 124.57, 141.88, 164.96, 185.15, 213.99
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| C=C1C(O)=C(C(=O)C(C)CC)C(=O)OC1C | nmr_structure_prediction | {
"c_shifts": [
12.07,
17.84,
20.73,
29.38,
43.8,
75.53,
104.38,
124.57,
141.88,
164.96,
185.15,
213.99
],
"formula": "C12H16O4",
"h_shifts": [
0.92,
0.9400000000000001,
1.1400000000000001,
1.31,
1.43,
1.45,
1.48,
1.65,
1.67,
3.42,
3.44,
5.34,
5.53,
5.64,
5.66
],
"mol_id": "0000443"
} |
13 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H8O6
H-NMR shifts (ppm): 2.97, 3.01, 3.21, 3.26, 5.87, 5.99, 6.72
C-NMR shifts (ppm): 40.92, 78.42, 104.38, 107.26, 156.3, 164.96, 173.61
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=C(O)CC1OC(=O)c2c(O)cc(O)cc21 | nmr_structure_prediction | {
"c_shifts": [
40.92,
78.42,
104.38,
107.26,
156.3,
164.96,
173.61
],
"formula": "C10H8O6",
"h_shifts": [
2.9699999999999998,
3.01,
3.21,
3.26,
5.87,
5.99,
6.72
],
"mol_id": "0000455"
} |
14 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C9H8O4
H-NMR shifts (ppm): 4.37, 4.76, 6.07, 6.8
C-NMR shifts (ppm): 75.53, 78.42, 107.26, 115.92, 130.34, 147.65, 164.96, 173.61
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=c1cc(O)c2c(cc1O)COC2 | nmr_structure_prediction | {
"c_shifts": [
75.53,
78.42,
107.26,
115.92,
130.34,
147.65,
164.96,
173.61
],
"formula": "C9H8O4",
"h_shifts": [
4.37,
4.76,
6.07,
6.8
],
"mol_id": "0000462"
} |
15 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H10N2O
H-NMR shifts (ppm): 3.73, 6.83, 6.85, 7.21, 7.35, 7.4, 7.58, 7.88
C-NMR shifts (ppm): 38.03, 115.92, 118.8, 124.57, 127.46, 130.34, 136.11, 138.99, 141.88, 188.03
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cn1c2cccc(=O)c-2nc2ccccc21 | nmr_structure_prediction | {
"c_shifts": [
38.03,
115.92,
118.8,
124.57,
127.46,
130.34,
136.11,
138.99,
141.88,
188.03
],
"formula": "C13H10N2O",
"h_shifts": [
3.73,
6.83,
6.85,
7.21,
7.35,
7.4,
7.58,
7.88
],
"mol_id": "0000468"
} |
16 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H15NO5
H-NMR shifts (ppm): 2.05, 3.56, 3.58, 3.82, 3.85, 3.99, 4.12, 4.14, 4.34, 4.36, 6.96, 7.28, 7.3, 7.4, 7.42, 7.63, 7.65
C-NMR shifts (ppm): 23.61, 52.46, 64.0, 66.88, 118.8, 121.69, 130.34, 136.11, 162.07, 170.72, 173.61
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(=O)OCC(CO)NC(=O)c1ccccc1O | nmr_structure_prediction | {
"c_shifts": [
23.61,
52.46,
64,
66.88,
118.8,
121.69,
130.34,
136.11,
162.07,
170.72,
173.61
],
"formula": "C12H15NO5",
"h_shifts": [
2.05,
3.56,
3.58,
3.8200000000000003,
3.85,
3.99,
4.12,
4.14,
4.34,
4.36,
6.96,
7.28,
7.3,
7.4,
7.42,
7.63,
7.65
],
"mol_id": "0000513"
} |
17 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C15H19NO3
H-NMR shifts (ppm): 1.72, 1.76, 2.22, 3.88, 4.58, 5.34, 7.1
C-NMR shifts (ppm): 12.07, 20.73, 26.5, 46.69, 61.11, 64.0, 101.49, 121.69, 124.57, 127.46, 133.23, 138.99, 156.3, 159.19, 173.61
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O | nmr_structure_prediction | {
"c_shifts": [
12.07,
20.73,
26.5,
46.69,
61.11,
64,
101.49,
121.69,
124.57,
127.46,
133.23,
138.99,
156.3,
159.19,
173.61
],
"formula": "C15H19NO3",
"h_shifts": [
1.72,
1.76,
2.22,
3.88,
4.58,
5.34,
7.1
],
"mol_id": "0000531"
} |
18 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H12O2
H-NMR shifts (ppm): 2.05, 2.92, 4.19, 7.15, 7.21, 7.23
C-NMR shifts (ppm): 23.61, 38.03, 66.88, 127.46, 130.34, 138.99, 173.61
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(=O)OCCc1ccccc1 | nmr_structure_prediction | {
"c_shifts": [
23.61,
38.03,
66.88,
127.46,
130.34,
138.99,
173.61
],
"formula": "C10H12O2",
"h_shifts": [
2.05,
2.92,
4.19,
7.15,
7.21,
7.23
],
"mol_id": "0000602"
} |
19 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H14O3
H-NMR shifts (ppm): 0.94, 1.7, 1.73, 3.05, 3.88, 6.63, 6.65, 6.69, 6.71, 7.31
C-NMR shifts (ppm): 14.96, 20.73, 49.57, 58.23, 104.38, 113.03, 136.11, 162.07, 164.96, 208.22
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCC(=O)c1c(O)cccc1OC | nmr_structure_prediction | {
"c_shifts": [
14.96,
20.73,
49.57,
58.23,
104.38,
113.03,
136.11,
162.07,
164.96,
208.22
],
"formula": "C11H14O3",
"h_shifts": [
0.9400000000000001,
1.7000000000000002,
1.73,
3.05,
3.88,
6.63,
6.65,
6.69,
6.71,
7.31
],
"mol_id": "0000607"
} |
20 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C15H24O3
H-NMR shifts (ppm): 0.82, 1.2, 1.22, 1.31, 1.34, 1.36, 1.48, 1.58, 1.61, 1.86, 1.94, 2.58, 2.6, 3.92
C-NMR shifts (ppm): 9.19, 12.07, 23.61, 29.38, 32.27, 40.92, 58.23, 98.61, 118.8, 164.96, 185.15
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1oc(CCCCC(C)C)c(C)c(=O)c1C | nmr_structure_prediction | {
"c_shifts": [
9.19,
12.07,
23.61,
29.38,
32.27,
40.92,
58.23,
98.61,
118.8,
164.96,
185.15
],
"formula": "C15H24O3",
"h_shifts": [
0.8200000000000001,
1.2,
1.22,
1.31,
1.34,
1.3599999999999999,
1.48,
1.58,
1.6099999999999999,
1.8599999999999999,
1.94,
2.58,
2.6,
3.92
],
"mol_id": "0000621"
} |
21 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C8H6O3
H-NMR shifts (ppm): 5.28, 6.9, 6.92, 7.01, 7.48, 7.5
C-NMR shifts (ppm): 69.76, 110.15, 118.8, 124.57, 136.11, 159.19, 173.61
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=C1OCc2cccc(O)c21 | nmr_structure_prediction | {
"c_shifts": [
69.76,
110.15,
118.8,
124.57,
136.11,
159.19,
173.61
],
"formula": "C8H6O3",
"h_shifts": [
5.28,
6.9,
6.92,
7.01,
7.48,
7.5
],
"mol_id": "0000634"
} |
22 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H10O4
H-NMR shifts (ppm): 1.69, 3.5, 3.54, 3.57, 6.23, 6.28, 6.3, 6.4
C-NMR shifts (ppm): 20.73, 35.15, 75.53, 101.49, 110.15, 115.92, 138.99, 156.3, 164.96, 170.72
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC1OC(=O)Cc2cc(O)cc(O)c21 | nmr_structure_prediction | {
"c_shifts": [
20.73,
35.15,
75.53,
101.49,
110.15,
115.92,
138.99,
156.3,
164.96,
170.72
],
"formula": "C10H10O4",
"h_shifts": [
1.69,
3.5,
3.54,
3.5700000000000003,
6.23,
6.28,
6.3,
6.4
],
"mol_id": "0000648"
} |
23 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H16O4
H-NMR shifts (ppm): 1.23, 1.99, 2.02, 2.05, 2.24, 2.27, 2.3, 3.61, 3.62, 3.65, 3.68, 3.7, 4.77, 4.8, 4.89, 4.92, 5.02, 6.6, 6.88, 7.07
C-NMR shifts (ppm): 20.73, 40.92, 72.65, 75.53, 84.19, 115.92, 127.46, 130.34, 147.65, 153.42
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(O)C(O)CC1OCc2c(O)cccc21 | nmr_structure_prediction | {
"c_shifts": [
20.73,
40.92,
72.65,
75.53,
84.19,
115.92,
127.46,
130.34,
147.65,
153.42
],
"formula": "C12H16O4",
"h_shifts": [
1.23,
1.99,
2.02,
2.05,
2.24,
2.27,
2.3,
3.61,
3.62,
3.65,
3.68,
3.7,
4.77,
4.8,
4.89,
4.92,
5.02,
6.6,
6.88,
7.07
],
"mol_id": "0000649"
} |
24 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C14H14O4
H-NMR shifts (ppm): 0.93, 1.64, 1.67, 1.7, 2.56, 3.81, 6.06, 7.16, 7.19, 7.38
C-NMR shifts (ppm): 14.96, 20.73, 38.03, 40.92, 113.03, 118.8, 124.57, 130.34, 136.11, 138.99, 159.19, 170.72, 173.61, 182.26
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCc1cc(=O)c2c(CC(=O)O)cccc2o1 | nmr_structure_prediction | {
"c_shifts": [
14.96,
20.73,
38.03,
40.92,
113.03,
118.8,
124.57,
130.34,
136.11,
138.99,
159.19,
170.72,
173.61,
182.26
],
"formula": "C14H14O4",
"h_shifts": [
0.93,
1.6400000000000001,
1.67,
1.7000000000000002,
2.56,
3.81,
6.06,
7.16,
7.19,
7.38
],
"mol_id": "0000661"
} |
25 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H10O2
H-NMR shifts (ppm): 1.98, 5.27, 5.29, 6.96, 6.98, 7.75, 7.77, 7.93, 9.92
C-NMR shifts (ppm): 23.61, 87.07, 98.61, 113.03, 118.8, 121.69, 124.57, 133.23, 136.11, 162.07, 190.92
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| C=C(C)C#Cc1cc(C=O)ccc1O | nmr_structure_prediction | {
"c_shifts": [
23.61,
87.07,
98.61,
113.03,
118.8,
121.69,
124.57,
133.23,
136.11,
162.07,
190.92
],
"formula": "C12H10O2",
"h_shifts": [
1.98,
5.27,
5.29,
6.96,
6.98,
7.75,
7.77,
7.93,
9.92
],
"mol_id": "0000738"
} |
26 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H8N2O3
H-NMR shifts (ppm): 7.22, 7.24, 7.58, 7.6, 7.96, 7.98, 8.05, 8.07, 8.09
C-NMR shifts (ppm): 115.92, 121.69, 130.34, 136.11, 138.99, 144.76, 164.96, 170.72
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=C(O)c1c(O)ccc2nc3ccccc3nc12 | nmr_structure_prediction | {
"c_shifts": [
115.92,
121.69,
130.34,
136.11,
138.99,
144.76,
164.96,
170.72
],
"formula": "C13H8N2O3",
"h_shifts": [
7.22,
7.24,
7.58,
7.6,
7.96,
7.98,
8.05,
8.07,
8.09
],
"mol_id": "0000806"
} |
27 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C14H11NO3
H-NMR shifts (ppm): 4.74, 6.95, 7.17, 7.19, 7.37, 7.58, 7.81, 7.83
C-NMR shifts (ppm): 64.0, 113.03, 118.8, 121.69, 127.46, 130.34, 141.88, 153.42, 162.07, 164.96
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| OCc1ccc2oc(-c3ccc(O)cc3)nc2c1 | nmr_structure_prediction | {
"c_shifts": [
64,
113.03,
118.8,
121.69,
127.46,
130.34,
141.88,
153.42,
162.07,
164.96
],
"formula": "C14H11NO3",
"h_shifts": [
4.74,
6.95,
7.17,
7.19,
7.37,
7.58,
7.8100000000000005,
7.83
],
"mol_id": "0000844"
} |
28 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C16H13N
H-NMR shifts (ppm): 6.83, 7.07, 7.16, 7.18, 7.2, 7.22, 7.28, 7.37, 7.42, 7.7, 7.72, 7.79
C-NMR shifts (ppm): 113.03, 118.8, 121.69, 124.57, 127.46, 130.34, 136.11, 141.88, 144.76
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| c1ccc(Nc2ccc3ccccc3c2)cc1 | nmr_structure_prediction | {
"c_shifts": [
113.03,
118.8,
121.69,
124.57,
127.46,
130.34,
136.11,
141.88,
144.76
],
"formula": "C16H13N",
"h_shifts": [
6.83,
7.07,
7.16,
7.18,
7.2,
7.22,
7.28,
7.37,
7.42,
7.7,
7.72,
7.79
],
"mol_id": "0000861"
} |
29 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H12O4
H-NMR shifts (ppm): 1.41, 2.17, 3.84, 4.84, 6.04, 6.46
C-NMR shifts (ppm): 17.84, 29.38, 43.8, 58.23, 110.15, 133.23, 144.76, 162.07, 182.26, 188.03, 208.22
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COC1=CC(=O)C=C(C(C)C(C)=O)C1=O | nmr_structure_prediction | {
"c_shifts": [
17.84,
29.38,
43.8,
58.23,
110.15,
133.23,
144.76,
162.07,
182.26,
188.03,
208.22
],
"formula": "C11H12O4",
"h_shifts": [
1.4100000000000001,
2.17,
3.84,
4.84,
6.04,
6.46
],
"mol_id": "0000881"
} |
30 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H20O6
H-NMR shifts (ppm): 1.35, 1.37, 1.43, 1.56, 1.59, 1.62, 1.65, 1.69, 1.81, 1.84, 2.26, 2.28, 3.35, 3.64, 6.09
C-NMR shifts (ppm): 26.5, 29.38, 32.27, 35.15, 46.69, 52.46, 130.34, 141.88, 170.72, 173.61, 176.49
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| C=C(C(=O)O)C(CCCCCC(=O)OC)C(=O)OC | nmr_structure_prediction | {
"c_shifts": [
26.5,
29.38,
32.27,
35.15,
46.69,
52.46,
130.34,
141.88,
170.72,
173.61,
176.49
],
"formula": "C13H20O6",
"h_shifts": [
1.35,
1.37,
1.43,
1.56,
1.5899999999999999,
1.62,
1.65,
1.69,
1.81,
1.8399999999999999,
2.26,
2.2800000000000002,
3.35,
3.64,
6.09
],
"mol_id": "0000970"
} |
31 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H16N2
H-NMR shifts (ppm): 0.92, 1.41, 1.44, 1.74, 1.76, 1.78, 2.54, 2.57, 2.8, 2.82, 2.84, 8.34
C-NMR shifts (ppm): 14.96, 23.61, 29.38, 35.15, 141.88, 150.53, 153.42
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCCc1nc(C)cnc1C | nmr_structure_prediction | {
"c_shifts": [
14.96,
23.61,
29.38,
35.15,
141.88,
150.53,
153.42
],
"formula": "C10H16N2",
"h_shifts": [
0.92,
1.4100000000000001,
1.44,
1.74,
1.76,
1.78,
2.54,
2.5700000000000003,
2.8,
2.8200000000000003,
2.84,
8.34
],
"mol_id": "0000980"
} |
32 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C14H12O5
H-NMR shifts (ppm): 4.5, 4.52, 4.55, 4.58, 4.65, 4.69, 4.71, 5.33, 5.62, 6.33, 6.69, 6.71, 7.08, 7.19
C-NMR shifts (ppm): 58.23, 72.65, 92.84, 110.15, 115.92, 121.69, 130.34, 138.99, 150.53, 156.3, 170.72
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=C1C=C2COC(OCc3cccc(O)c3)C=C2O1 | nmr_structure_prediction | {
"c_shifts": [
58.23,
72.65,
92.84,
110.15,
115.92,
121.69,
130.34,
138.99,
150.53,
156.3,
170.72
],
"formula": "C14H12O5",
"h_shifts": [
4.5,
4.52,
4.55,
4.58,
4.65,
4.69,
4.71,
5.33,
5.62,
6.33,
6.69,
6.71,
7.08,
7.19
],
"mol_id": "0001004"
} |
33 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H8O4
H-NMR shifts (ppm): 2.34, 6.04, 6.28, 6.45
C-NMR shifts (ppm): 20.73, 95.73, 101.49, 104.38, 110.15, 162.07, 164.96, 167.84, 182.26
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cc1cc(=O)c2c(O)cc(O)cc2o1 | nmr_structure_prediction | {
"c_shifts": [
20.73,
95.73,
101.49,
104.38,
110.15,
162.07,
164.96,
167.84,
182.26
],
"formula": "C10H8O4",
"h_shifts": [
2.34,
6.04,
6.28,
6.45
],
"mol_id": "0001035"
} |
34 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H24O3
H-NMR shifts (ppm): 0.89, 1.11, 1.29, 1.32, 1.34, 1.36, 1.4, 1.42, 1.44, 1.53, 1.56, 1.59, 1.65, 1.68, 1.72, 1.74, 1.92, 2.26, 2.44, 2.46, 2.49, 2.54, 2.57, 4.65
C-NMR shifts (ppm): 9.19, 26.5, 29.38, 32.27, 35.15, 38.03, 43.8, 75.53, 84.19, 182.26
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCC(C)(O)CCCCCC1CCC(=O)O1 | nmr_structure_prediction | {
"c_shifts": [
9.19,
26.5,
29.38,
32.27,
35.15,
38.03,
43.8,
75.53,
84.19,
182.26
],
"formula": "C13H24O3",
"h_shifts": [
0.89,
1.11,
1.29,
1.32,
1.34,
1.3599999999999999,
1.4,
1.42,
1.44,
1.53,
1.56,
1.5899999999999999,
1.65,
1.6800000000000002,
1.72,
1.74,
1.92,
2.26,
2.44,
2.46,
2.49,
2.54,
2.5700000000000003,
4.65
],
"mol_id": "0001107"
} |
35 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C8H6N2O2
H-NMR shifts (ppm): 7.33, 7.35, 7.5, 7.52, 7.99, 8.01
C-NMR shifts (ppm): 115.92, 118.8, 124.57, 130.34, 136.11, 141.88, 153.42, 164.96
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=c1[nH]c(=O)c2ccccc2[nH]1 | nmr_structure_prediction | {
"c_shifts": [
115.92,
118.8,
124.57,
130.34,
136.11,
141.88,
153.42,
164.96
],
"formula": "C8H6N2O2",
"h_shifts": [
7.33,
7.35,
7.5,
7.52,
7.99,
8.01
],
"mol_id": "0001128"
} |
36 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H8O5
H-NMR shifts (ppm): 2.52, 7.27, 7.29, 7.77, 7.79, 8.08
C-NMR shifts (ppm): 14.96, 118.8, 121.69, 124.57, 127.46, 144.76, 153.42, 162.07, 182.26, 188.03
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cc1occ2c1C(=O)c1c(ccc(O)c1O)C2=O | nmr_structure_prediction | {
"c_shifts": [
14.96,
118.8,
121.69,
124.57,
127.46,
144.76,
153.42,
162.07,
182.26,
188.03
],
"formula": "C13H8O5",
"h_shifts": [
2.52,
7.27,
7.29,
7.77,
7.79,
8.08
],
"mol_id": "0001148"
} |
37 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C6H12O2
H-NMR shifts (ppm): 1.22, 2.16, 2.47
C-NMR shifts (ppm): 29.38, 32.27, 55.34, 69.76, 211.11
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(=O)CC(C)(C)O | nmr_structure_prediction | {
"c_shifts": [
29.38,
32.27,
55.34,
69.76,
211.11
],
"formula": "C6H12O2",
"h_shifts": [
1.22,
2.16,
2.47
],
"mol_id": "0001155"
} |
38 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C17H22O2
H-NMR shifts (ppm): 0.87, 1.29, 1.32, 1.35, 1.37, 1.4, 1.57, 1.6, 1.63, 1.85, 1.87, 2.19, 2.3, 2.32, 2.33, 5.36, 5.49
C-NMR shifts (ppm): 14.96, 23.61, 26.5, 29.38, 32.27, 35.15, 66.88, 69.76, 75.53, 78.42, 87.07, 95.73, 179.38, 216.88
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCC#CC#CC=C=CCCCCCCC(=O)O | nmr_structure_prediction | {
"c_shifts": [
14.96,
23.61,
26.5,
29.38,
32.27,
35.15,
66.88,
69.76,
75.53,
78.42,
87.07,
95.73,
179.38,
216.88
],
"formula": "C17H22O2",
"h_shifts": [
0.87,
1.29,
1.32,
1.35,
1.37,
1.4,
1.57,
1.6,
1.63,
1.85,
1.87,
2.19,
2.3,
2.32,
2.33,
5.36,
5.49
],
"mol_id": "0001192"
} |
39 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C15H20O2
H-NMR shifts (ppm): 1.4, 2.1, 2.24, 2.42, 3.0, 3.71, 3.78, 6.5
C-NMR shifts (ppm): 14.96, 17.84, 35.15, 43.8, 64.0, 121.69, 124.57, 133.23, 136.11, 141.88, 144.76, 150.53
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC1=Cc2c(C)c(CCO)c(C)c(O)c2C1C | nmr_structure_prediction | {
"c_shifts": [
14.96,
17.84,
35.15,
43.8,
64,
121.69,
124.57,
133.23,
136.11,
141.88,
144.76,
150.53
],
"formula": "C15H20O2",
"h_shifts": [
1.4,
2.1,
2.24,
2.42,
3,
3.71,
3.7800000000000002,
6.5
],
"mol_id": "0001221"
} |
40 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H18O2
H-NMR shifts (ppm): 0.89, 1.25, 1.27, 1.29, 1.33, 1.35, 1.53, 1.56, 1.59, 2.55, 2.57, 6.01, 6.03, 6.13, 6.15, 7.28, 7.3, 7.31
C-NMR shifts (ppm): 14.96, 23.61, 26.5, 29.38, 32.27, 38.03, 104.38, 115.92, 144.76, 164.96, 167.84
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCCCCCc1cccc(=O)o1 | nmr_structure_prediction | {
"c_shifts": [
14.96,
23.61,
26.5,
29.38,
32.27,
38.03,
104.38,
115.92,
144.76,
164.96,
167.84
],
"formula": "C12H18O2",
"h_shifts": [
0.89,
1.25,
1.27,
1.29,
1.33,
1.35,
1.53,
1.56,
1.5899999999999999,
2.55,
2.5700000000000003,
6.01,
6.03,
6.13,
6.15,
7.28,
7.3,
7.31
],
"mol_id": "0001277"
} |
41 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H22N2O
H-NMR shifts (ppm): 0.91, 0.93, 1.08, 1.41, 1.58, 1.61, 1.8, 1.83, 2.08, 2.11, 2.83, 3.2, 4.04, 8.04
C-NMR shifts (ppm): 12.07, 20.73, 23.61, 29.38, 38.03, 43.8, 55.34, 138.99, 150.53, 159.19
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCC(C)c1ncc(CC(C)C)nc1OC | nmr_structure_prediction | {
"c_shifts": [
12.07,
20.73,
23.61,
29.38,
38.03,
43.8,
55.34,
138.99,
150.53,
159.19
],
"formula": "C13H22N2O",
"h_shifts": [
0.91,
0.93,
1.08,
1.4100000000000001,
1.58,
1.6099999999999999,
1.8,
1.83,
2.08,
2.11,
2.83,
3.2,
4.04,
8.04
],
"mol_id": "0001400"
} |
42 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H14O2
H-NMR shifts (ppm): 1.08, 1.9, 2.25, 2.27, 2.29, 4.87, 6.1, 6.12, 6.25, 6.28, 6.55, 6.58, 6.96, 6.99, 7.01
C-NMR shifts (ppm): 14.96, 20.73, 26.5, 69.76, 121.69, 124.57, 127.46, 133.23, 144.76, 150.53, 170.72
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC=CC1=C(C=CCC)COC1=O | nmr_structure_prediction | {
"c_shifts": [
14.96,
20.73,
26.5,
69.76,
121.69,
124.57,
127.46,
133.23,
144.76,
150.53,
170.72
],
"formula": "C11H14O2",
"h_shifts": [
1.08,
1.9,
2.25,
2.27,
2.29,
4.87,
6.1,
6.12,
6.25,
6.28,
6.55,
6.58,
6.96,
6.99,
7.01
],
"mol_id": "0001424"
} |
43 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H14O4
H-NMR shifts (ppm): 1.53, 2.26, 2.94, 2.97, 3.22, 3.25, 3.94, 4.58, 4.6, 6.66
C-NMR shifts (ppm): 20.73, 23.61, 32.27, 58.23, 78.42, 110.15, 121.69, 124.57, 130.34, 147.65, 153.42, 170.72
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1cc(C)c2c(c1O)C(=O)OC(C)C2 | nmr_structure_prediction | {
"c_shifts": [
20.73,
23.61,
32.27,
58.23,
78.42,
110.15,
121.69,
124.57,
130.34,
147.65,
153.42,
170.72
],
"formula": "C12H14O4",
"h_shifts": [
1.53,
2.26,
2.94,
2.9699999999999998,
3.22,
3.25,
3.94,
4.58,
4.6,
6.66
],
"mol_id": "0001426"
} |
44 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H12O4
H-NMR shifts (ppm): 2.55, 3.86, 4.01, 4.93, 5.06, 6.42
C-NMR shifts (ppm): 12.07, 58.23, 98.61, 101.49, 113.03, 121.69, 138.99, 156.3, 159.19, 164.96, 167.84
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| C=C1OC(=O)c2c(OC)cc(OC)c(C)c21 | nmr_structure_prediction | {
"c_shifts": [
12.07,
58.23,
98.61,
101.49,
113.03,
121.69,
138.99,
156.3,
159.19,
164.96,
167.84
],
"formula": "C12H12O4",
"h_shifts": [
2.55,
3.86,
4.01,
4.93,
5.06,
6.42
],
"mol_id": "0001435"
} |
45 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C9H8O2
H-NMR shifts (ppm): 3.27, 3.29, 4.8, 5.03, 6.21, 6.37, 7.42
C-NMR shifts (ppm): 35.15, 78.42, 87.07, 110.15, 115.92, 153.42, 156.3, 164.96, 208.22
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| C=C=CCc1ccoc(=O)c1 | nmr_structure_prediction | {
"c_shifts": [
35.15,
78.42,
87.07,
110.15,
115.92,
153.42,
156.3,
164.96,
208.22
],
"formula": "C9H8O2",
"h_shifts": [
3.27,
3.29,
4.8,
5.03,
6.21,
6.37,
7.42
],
"mol_id": "0001449"
} |
46 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C8H11NO6
H-NMR shifts (ppm): 2.24, 2.29, 2.32, 2.35, 2.37, 2.51, 2.54, 2.56, 2.59, 2.61, 2.64, 2.66, 2.74, 2.77, 3.9
C-NMR shifts (ppm): 29.38, 32.27, 40.92, 55.34, 87.07, 176.49
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| NC(CC1(C(=O)O)CCC(=O)O1)C(=O)O | nmr_structure_prediction | {
"c_shifts": [
29.38,
32.27,
40.92,
55.34,
87.07,
176.49
],
"formula": "C8H11NO6",
"h_shifts": [
2.24,
2.29,
2.32,
2.35,
2.37,
2.51,
2.54,
2.56,
2.59,
2.61,
2.64,
2.66,
2.74,
2.77,
3.9
],
"mol_id": "0001519"
} |
47 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H26
H-NMR shifts (ppm): 0.89, 1.26, 1.27, 1.29
C-NMR shifts (ppm): 14.96, 23.61, 32.27
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCCCCCCCCCC | nmr_structure_prediction | {
"c_shifts": [
14.96,
23.61,
32.27
],
"formula": "C12H26",
"h_shifts": [
0.89,
1.26,
1.27,
1.29
],
"mol_id": "0001527"
} |
48 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H18O
H-NMR shifts (ppm): 0.89, 0.91, 1.26, 1.28, 1.31, 1.33, 1.36, 1.6, 1.61, 1.65, 2.62, 6.0, 6.22, 7.28
C-NMR shifts (ppm): 14.96, 23.61, 29.38, 32.27, 107.26, 110.15, 141.88, 159.19
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCCCCCc1ccco1 | nmr_structure_prediction | {
"c_shifts": [
14.96,
23.61,
29.38,
32.27,
107.26,
110.15,
141.88,
159.19
],
"formula": "C11H18O",
"h_shifts": [
0.89,
0.91,
1.26,
1.28,
1.31,
1.33,
1.3599999999999999,
1.6,
1.6099999999999999,
1.65,
2.62,
6,
6.22,
7.28
],
"mol_id": "0001556"
} |
49 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H16O6
H-NMR shifts (ppm): 1.24, 2.37, 3.8, 4.48, 4.5, 4.57, 4.59, 4.82, 4.85, 6.41
C-NMR shifts (ppm): 12.07, 20.73, 58.23, 69.76, 72.65, 75.53, 101.49, 104.38, 118.8, 141.88, 164.96, 167.84
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1cc(O)c2c(c1C)C(O)(C(C)O)COC2=O | nmr_structure_prediction | {
"c_shifts": [
12.07,
20.73,
58.23,
69.76,
72.65,
75.53,
101.49,
104.38,
118.8,
141.88,
164.96,
167.84
],
"formula": "C13H16O6",
"h_shifts": [
1.24,
2.37,
3.8,
4.48,
4.5,
4.57,
4.59,
4.82,
4.85,
6.41
],
"mol_id": "0001579"
} |
50 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C8H10O2
H-NMR shifts (ppm): 2.2, 6.26
C-NMR shifts (ppm): 9.19, 23.61, 107.26, 136.11, 156.3
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cc1cc(O)c(C)c(O)c1 | nmr_structure_prediction | {
"c_shifts": [
9.19,
23.61,
107.26,
136.11,
156.3
],
"formula": "C8H10O2",
"h_shifts": [
2.2,
6.26
],
"mol_id": "0001581"
} |
51 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H10N2O4
H-NMR shifts (ppm): 2.9, 3.98, 6.55, 9.25, 9.45
C-NMR shifts (ppm): 32.27, 55.34, 101.49, 121.69, 127.46, 141.88, 150.53, 153.42, 164.96, 185.15
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CNC1=CC(=O)c2cc(C(=O)OC)ncc2C1=O | nmr_structure_prediction | {
"c_shifts": [
32.27,
55.34,
101.49,
121.69,
127.46,
141.88,
150.53,
153.42,
164.96,
185.15
],
"formula": "C12H10N2O4",
"h_shifts": [
2.9,
3.98,
6.55,
9.25,
9.45
],
"mol_id": "0001625"
} |
52 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C16H16O3
H-NMR shifts (ppm): 2.95, 3.64, 4.24, 6.76, 7.05, 7.23, 7.25, 7.27, 7.29
C-NMR shifts (ppm): 35.15, 43.8, 66.88, 118.8, 127.46, 130.34, 133.23, 136.11, 156.3, 173.61
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=C(Cc1ccccc1)OCCc1ccc(O)cc1 | nmr_structure_prediction | {
"c_shifts": [
35.15,
43.8,
66.88,
118.8,
127.46,
130.34,
133.23,
136.11,
156.3,
173.61
],
"formula": "C16H16O3",
"h_shifts": [
2.95,
3.64,
4.24,
6.76,
7.05,
7.23,
7.25,
7.27,
7.29
],
"mol_id": "0001640"
} |
53 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H12O5
H-NMR shifts (ppm): 2.34, 3.87, 3.92, 6.37, 6.86
C-NMR shifts (ppm): 20.73, 58.23, 61.11, 98.61, 101.49, 107.26, 136.11, 156.3, 162.07, 167.84
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1cc2cc(C)oc(=O)c2c(O)c1OC | nmr_structure_prediction | {
"c_shifts": [
20.73,
58.23,
61.11,
98.61,
101.49,
107.26,
136.11,
156.3,
162.07,
167.84
],
"formula": "C12H12O5",
"h_shifts": [
2.34,
3.87,
3.92,
6.37,
6.86
],
"mol_id": "0001694"
} |
54 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H12O4
H-NMR shifts (ppm): 1.67, 4.37, 4.39, 4.57, 4.59, 6.7, 7.01, 7.03, 7.22, 7.44
C-NMR shifts (ppm): 29.38, 64.0, 75.53, 118.8, 127.46, 136.11, 147.65, 162.07, 167.84, 188.03
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC1(O)C(CO)=CC(=O)c2c(O)cccc21 | nmr_structure_prediction | {
"c_shifts": [
29.38,
64,
75.53,
118.8,
127.46,
136.11,
147.65,
162.07,
167.84,
188.03
],
"formula": "C12H12O4",
"h_shifts": [
1.67,
4.37,
4.39,
4.57,
4.59,
6.7,
7.01,
7.03,
7.22,
7.44
],
"mol_id": "0001710"
} |
55 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H22O
H-NMR shifts (ppm): 0.89, 0.92, 1.22, 1.24, 1.3, 1.32, 1.34, 1.37, 1.39, 1.42, 1.53, 1.55, 1.58, 1.61, 1.65, 1.68, 3.59
C-NMR shifts (ppm): 14.96, 23.61, 29.38, 35.15, 38.03, 72.65
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCCC(O)CCC(C)C | nmr_structure_prediction | {
"c_shifts": [
14.96,
23.61,
29.38,
35.15,
38.03,
72.65
],
"formula": "C10H22O",
"h_shifts": [
0.89,
0.92,
1.22,
1.24,
1.3,
1.32,
1.34,
1.37,
1.3900000000000001,
1.42,
1.53,
1.55,
1.58,
1.6099999999999999,
1.65,
1.6800000000000002,
3.59
],
"mol_id": "0001726"
} |
56 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C15H18O3
H-NMR shifts (ppm): 1.98, 2.25, 3.83, 3.86, 3.89, 5.27, 5.29, 6.35
C-NMR shifts (ppm): 14.96, 26.5, 58.23, 61.11, 87.07, 95.73, 98.61, 107.26, 121.69, 127.46, 141.88, 153.42, 156.3, 159.19
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| C=C(C)C#Cc1c(OC)cc(OC)c(OC)c1C | nmr_structure_prediction | {
"c_shifts": [
14.96,
26.5,
58.23,
61.11,
87.07,
95.73,
98.61,
107.26,
121.69,
127.46,
141.88,
153.42,
156.3,
159.19
],
"formula": "C15H18O3",
"h_shifts": [
1.98,
2.25,
3.83,
3.86,
3.89,
5.27,
5.29,
6.35
],
"mol_id": "0001732"
} |
57 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H14N2O2
H-NMR shifts (ppm): 1.99, 3.12, 3.5, 6.68, 6.7, 6.72, 7.23, 7.25, 7.68, 7.69
C-NMR shifts (ppm): 23.61, 35.15, 40.92, 115.92, 118.8, 133.23, 136.11, 150.53, 173.61, 202.45
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(=O)NCCC(=O)c1ccccc1N | nmr_structure_prediction | {
"c_shifts": [
23.61,
35.15,
40.92,
115.92,
118.8,
133.23,
136.11,
150.53,
173.61,
202.45
],
"formula": "C11H14N2O2",
"h_shifts": [
1.99,
3.12,
3.5,
6.68,
6.7,
6.72,
7.23,
7.25,
7.68,
7.69
],
"mol_id": "0001734"
} |
58 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C8H12N2
H-NMR shifts (ppm): 1.36, 2.57, 2.66, 2.9, 2.93, 8.34
C-NMR shifts (ppm): 14.96, 23.61, 29.38, 141.88, 150.53, 156.3
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCc1nc(C)cnc1C | nmr_structure_prediction | {
"c_shifts": [
14.96,
23.61,
29.38,
141.88,
150.53,
156.3
],
"formula": "C8H12N2",
"h_shifts": [
1.3599999999999999,
2.5700000000000003,
2.66,
2.9,
2.93,
8.34
],
"mol_id": "0001759"
} |
59 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H12O3
H-NMR shifts (ppm): 1.38, 2.46, 4.98, 5.01, 6.78, 6.8, 7.14, 7.19
C-NMR shifts (ppm): 20.73, 72.65, 115.92, 118.8, 130.34, 133.23, 156.3, 208.22
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cc1ccc(O)cc1C(=O)C(C)O | nmr_structure_prediction | {
"c_shifts": [
20.73,
72.65,
115.92,
118.8,
130.34,
133.23,
156.3,
208.22
],
"formula": "C10H12O3",
"h_shifts": [
1.38,
2.46,
4.98,
5.01,
6.78,
6.8,
7.14,
7.19
],
"mol_id": "0001766"
} |
60 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H8O2
H-NMR shifts (ppm): 1.81, 3.62, 3.69, 3.71, 3.93, 3.96, 4.31
C-NMR shifts (ppm): 6.3, 49.57, 55.34, 61.11, 64.0, 66.88, 72.65, 75.53, 78.42
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC#CC#CC#CC1OC1CO | nmr_structure_prediction | {
"c_shifts": [
6.3,
49.57,
55.34,
61.11,
64,
66.88,
72.65,
75.53,
78.42
],
"formula": "C10H8O2",
"h_shifts": [
1.81,
3.62,
3.69,
3.71,
3.93,
3.96,
4.31
],
"mol_id": "0001767"
} |
61 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C16H32O2
H-NMR shifts (ppm): 0.82, 1.2, 1.24, 1.26, 1.28, 1.49, 1.52, 2.26, 2.28, 3.64
C-NMR shifts (ppm): 23.61, 26.5, 29.38, 32.27, 35.15, 40.92, 52.46, 176.49
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COC(=O)CCCCCCCCCCCC(C)C | nmr_structure_prediction | {
"c_shifts": [
23.61,
26.5,
29.38,
32.27,
35.15,
40.92,
52.46,
176.49
],
"formula": "C16H32O2",
"h_shifts": [
0.8200000000000001,
1.2,
1.24,
1.26,
1.28,
1.49,
1.52,
2.26,
2.2800000000000002,
3.64
],
"mol_id": "0001806"
} |
62 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H16N2
H-NMR shifts (ppm): 1.39, 3.13, 8.44
C-NMR shifts (ppm): 23.61, 35.15, 144.76, 162.07
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(C)c1cnc(C(C)C)cn1 | nmr_structure_prediction | {
"c_shifts": [
23.61,
35.15,
144.76,
162.07
],
"formula": "C10H16N2",
"h_shifts": [
1.3900000000000001,
3.13,
8.44
],
"mol_id": "0001824"
} |
63 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H13NO4
H-NMR shifts (ppm): 1.31, 2.72, 3.01, 4.05, 6.31
C-NMR shifts (ppm): 23.61, 35.15, 127.46, 156.3, 173.61, 176.49
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(C)C1=CC(=O)N(CCC(=O)O)C1=O | nmr_structure_prediction | {
"c_shifts": [
23.61,
35.15,
127.46,
156.3,
173.61,
176.49
],
"formula": "C10H13NO4",
"h_shifts": [
1.31,
2.7199999999999998,
3.01,
4.05,
6.31
],
"mol_id": "0001840"
} |
64 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H10O4
H-NMR shifts (ppm): 3.96, 7.37, 7.49, 7.5, 7.56, 7.58, 7.92, 7.94, 8.18
C-NMR shifts (ppm): 58.23, 107.26, 124.57, 127.46, 138.99, 150.53, 156.3, 176.49
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1cc(C(=O)O)c(O)c2ccccc12 | nmr_structure_prediction | {
"c_shifts": [
58.23,
107.26,
124.57,
127.46,
138.99,
150.53,
156.3,
176.49
],
"formula": "C12H10O4",
"h_shifts": [
3.96,
7.37,
7.49,
7.5,
7.5600000000000005,
7.58,
7.92,
7.94,
8.18
],
"mol_id": "0001843"
} |
65 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H11NO3
H-NMR shifts (ppm): 3.02, 3.05, 3.27, 3.3, 4.36, 7.13, 7.17, 7.19, 7.35, 7.58
C-NMR shifts (ppm): 32.27, 72.65, 113.03, 121.69, 124.57, 127.46, 138.99, 173.61
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=C(O)C(O)Cc1c[nH]c2ccccc12 | nmr_structure_prediction | {
"c_shifts": [
32.27,
72.65,
113.03,
121.69,
124.57,
127.46,
138.99,
173.61
],
"formula": "C11H11NO3",
"h_shifts": [
3.02,
3.05,
3.27,
3.3,
4.36,
7.13,
7.17,
7.19,
7.35,
7.58
],
"mol_id": "0001886"
} |
66 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C5H11NO3
H-NMR shifts (ppm): 1.5, 1.52, 1.55, 1.57, 1.62, 1.64, 1.66, 1.69, 1.7, 1.73, 1.75, 1.92, 1.95, 1.97, 1.99, 3.5, 3.53, 3.55, 3.57, 3.73
C-NMR shifts (ppm): 32.27, 58.23, 64.0, 176.49
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| NC(CCCO)C(=O)O | nmr_structure_prediction | {
"c_shifts": [
32.27,
58.23,
64,
176.49
],
"formula": "C5H11NO3",
"h_shifts": [
1.5,
1.52,
1.55,
1.57,
1.62,
1.6400000000000001,
1.6600000000000001,
1.69,
1.7000000000000002,
1.73,
1.75,
1.92,
1.9500000000000002,
1.97,
1.99,
3.5,
3.5300000000000002,
3.55,
3.5700000000000003,
3.73
],
"mol_id": "0001898"
} |
67 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H14O6
H-NMR shifts (ppm): 3.37, 3.9, 4.53, 4.64, 6.23, 6.69
C-NMR shifts (ppm): 58.23, 61.11, 64.0, 92.84, 107.26, 110.15, 159.19, 162.07, 164.96, 170.72, 185.15
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COCc1c(OC)cc2oc(CO)cc(=O)c2c1O | nmr_structure_prediction | {
"c_shifts": [
58.23,
61.11,
64,
92.84,
107.26,
110.15,
159.19,
162.07,
164.96,
170.72,
185.15
],
"formula": "C13H14O6",
"h_shifts": [
3.37,
3.9,
4.53,
4.64,
6.23,
6.69
],
"mol_id": "0001943"
} |
68 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C15H24O
H-NMR shifts (ppm): 0.86, 1.33, 1.35, 1.37, 1.52, 1.54, 1.56, 1.58, 1.61, 1.63, 1.65, 1.69, 1.73, 2.05, 2.07, 2.21, 2.22, 2.25, 2.27, 2.3, 2.35, 2.46, 2.51, 3.09, 3.74, 3.76, 4.77, 4.91
C-NMR shifts (ppm): 14.96, 20.73, 23.61, 29.38, 35.15, 38.03, 40.92, 49.57, 78.42, 107.26, 124.57, 127.46, 150.53
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| C=C1CCCC2(C)C(O)CC(=C(C)C)CC12 | nmr_structure_prediction | {
"c_shifts": [
14.96,
20.73,
23.61,
29.38,
35.15,
38.03,
40.92,
49.57,
78.42,
107.26,
124.57,
127.46,
150.53
],
"formula": "C15H24O",
"h_shifts": [
0.86,
1.33,
1.35,
1.37,
1.52,
1.54,
1.56,
1.58,
1.6099999999999999,
1.63,
1.65,
1.69,
1.73,
2.05,
2.07,
2.21,
2.22,
2.25,
2.27,
2.3,
2.35,
2.46,
2.51,
3.09,
3.74,
3.76,
4.77,
4.91
],
"mol_id": "0001964"
} |
69 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H24O2
H-NMR shifts (ppm): 0.84, 0.86, 0.88, 1.1, 1.12, 1.15, 1.17, 1.2, 1.24, 1.28, 1.3, 1.33, 1.37, 1.4, 1.42, 1.63, 1.65, 1.68, 1.72, 1.74, 1.9, 1.92, 1.95, 2.24, 2.26, 2.28, 2.44, 2.46, 2.49, 2.54, 2.57, 2.6, 4.64, 4.65, 4.67
C-NMR shifts (ppm): 14.96, 20.73, 26.5, 29.38, 32.27, 35.15, 38.03, 84.19, 182.26
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCC(C)CCCCCC1CCC(=O)O1 | nmr_structure_prediction | {
"c_shifts": [
14.96,
20.73,
26.5,
29.38,
32.27,
35.15,
38.03,
84.19,
182.26
],
"formula": "C13H24O2",
"h_shifts": [
0.84,
0.86,
0.88,
1.1,
1.12,
1.15,
1.17,
1.2,
1.24,
1.28,
1.3,
1.33,
1.37,
1.4,
1.42,
1.63,
1.65,
1.6800000000000002,
1.72,
1.74,
1.9,
1.92,
1.9500000000000002,
2.24,
2.26,
2.2800000000000002,
2.44,
2.46,
2.49,
2.54,
2.5700000000000003,
2.6,
4.64,
4.65,
4.67
],
"mol_id": "0001969"
} |
70 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H13NO4
H-NMR shifts (ppm): 3.54, 3.56, 3.8, 3.82, 3.85, 3.87, 3.89, 6.96, 7.28, 7.3, 7.4, 7.42, 7.63, 7.65
C-NMR shifts (ppm): 55.34, 64.0, 118.8, 121.69, 130.34, 136.11, 162.07, 170.72
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=C(NC(CO)CO)c1ccccc1O | nmr_structure_prediction | {
"c_shifts": [
55.34,
64,
118.8,
121.69,
130.34,
136.11,
162.07,
170.72
],
"formula": "C10H13NO4",
"h_shifts": [
3.54,
3.56,
3.8,
3.8200000000000003,
3.85,
3.87,
3.89,
6.96,
7.28,
7.3,
7.4,
7.42,
7.63,
7.65
],
"mol_id": "0001984"
} |
71 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H26O3
H-NMR shifts (ppm): 0.87, 1.04, 1.07, 1.28, 1.32, 1.35, 1.37, 1.4, 1.51, 1.53, 1.55, 1.58, 1.86, 1.88, 1.9, 3.28, 3.3, 3.39, 3.41, 3.45, 3.47, 3.5, 3.62, 3.64, 4.47
C-NMR shifts (ppm): 14.96, 20.73, 26.5, 29.38, 32.27, 72.65, 75.53, 78.42, 110.15
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCCOC(OCC(C)C)C(C)(C)O | nmr_structure_prediction | {
"c_shifts": [
14.96,
20.73,
26.5,
29.38,
32.27,
72.65,
75.53,
78.42,
110.15
],
"formula": "C12H26O3",
"h_shifts": [
0.87,
1.04,
1.07,
1.28,
1.32,
1.35,
1.37,
1.4,
1.51,
1.53,
1.55,
1.58,
1.8599999999999999,
1.88,
1.9,
3.2800000000000002,
3.3,
3.39,
3.41,
3.45,
3.47,
3.5,
3.62,
3.64,
4.47
],
"mol_id": "0002015"
} |
72 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H11NO4
H-NMR shifts (ppm): 1.46, 5.08, 5.1, 7.2
C-NMR shifts (ppm): 20.73, 78.42, 124.57, 130.34, 170.72
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC1C=C(NC2=CC(C)OC2=O)C(=O)O1 | nmr_structure_prediction | {
"c_shifts": [
20.73,
78.42,
124.57,
130.34,
170.72
],
"formula": "C10H11NO4",
"h_shifts": [
1.46,
5.08,
5.1,
7.2
],
"mol_id": "0002041"
} |
73 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H11NO4
H-NMR shifts (ppm): 3.81, 5.27, 5.37, 7.04, 7.06, 7.31, 7.37, 7.51, 7.53
C-NMR shifts (ppm): 55.34, 107.26, 118.8, 124.57, 133.23, 136.11, 150.53, 156.3, 164.96, 170.72
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| C=C(Oc1cccc(C(N)=O)c1)C(=O)OC | nmr_structure_prediction | {
"c_shifts": [
55.34,
107.26,
118.8,
124.57,
133.23,
136.11,
150.53,
156.3,
164.96,
170.72
],
"formula": "C11H11NO4",
"h_shifts": [
3.81,
5.27,
5.37,
7.04,
7.06,
7.31,
7.37,
7.51,
7.53
],
"mol_id": "0002061"
} |
74 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H16O6
H-NMR shifts (ppm): 0.89, 1.33, 1.36, 1.38, 1.62, 1.65, 1.68, 2.69, 2.73, 2.91, 2.93, 2.97, 2.99, 5.27
C-NMR shifts (ppm): 14.96, 23.61, 26.5, 32.27, 38.03, 43.8, 78.42, 101.49, 173.61, 190.92, 199.57
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCCCCC(=O)C1=C(O)C(CC(=O)O)OC1=O | nmr_structure_prediction | {
"c_shifts": [
14.96,
23.61,
26.5,
32.27,
38.03,
43.8,
78.42,
101.49,
173.61,
190.92,
199.57
],
"formula": "C12H16O6",
"h_shifts": [
0.89,
1.33,
1.3599999999999999,
1.38,
1.62,
1.65,
1.6800000000000002,
2.69,
2.73,
2.91,
2.93,
2.9699999999999998,
2.99,
5.27
],
"mol_id": "0002113"
} |
75 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H14O6
H-NMR shifts (ppm): 3.33, 4.57, 4.6, 4.69, 4.72, 5.09, 6.42, 6.57, 6.75, 7.13, 9.63
C-NMR shifts (ppm): 55.34, 58.23, 64.0, 98.61, 110.15, 113.03, 124.57, 153.42, 156.3, 159.19, 179.38
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COC(OCc1ccc(C=O)o1)c1ccc(CO)o1 | nmr_structure_prediction | {
"c_shifts": [
55.34,
58.23,
64,
98.61,
110.15,
113.03,
124.57,
153.42,
156.3,
159.19,
179.38
],
"formula": "C13H14O6",
"h_shifts": [
3.33,
4.57,
4.6,
4.69,
4.72,
5.09,
6.42,
6.57,
6.75,
7.13,
9.63
],
"mol_id": "0002121"
} |
76 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C7H10O5
H-NMR shifts (ppm): 1.25, 3.82, 3.94, 3.97, 4.12, 4.22
C-NMR shifts (ppm): 17.84, 55.34, 61.11, 66.88, 78.42, 208.22
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(O)C1(O)C(O)C(=O)C2OC21 | nmr_structure_prediction | {
"c_shifts": [
17.84,
55.34,
61.11,
66.88,
78.42,
208.22
],
"formula": "C7H10O5",
"h_shifts": [
1.25,
3.8200000000000003,
3.94,
3.9699999999999998,
4.12,
4.22
],
"mol_id": "0002151"
} |
77 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C15H16O4
H-NMR shifts (ppm): 1.52, 2.02, 2.25, 2.87, 2.9, 2.97, 3.0, 4.89, 4.92, 5.02, 5.05, 7.41, 7.78
C-NMR shifts (ppm): 17.84, 20.73, 29.38, 40.92, 58.23, 95.73, 118.8, 121.69, 127.46, 144.76, 153.42, 156.3, 185.15
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cc1oc2c3c(ccc2c(=O)c1C)CC(C)(O)OC3 | nmr_structure_prediction | {
"c_shifts": [
17.84,
20.73,
29.38,
40.92,
58.23,
95.73,
118.8,
121.69,
127.46,
144.76,
153.42,
156.3,
185.15
],
"formula": "C15H16O4",
"h_shifts": [
1.52,
2.02,
2.25,
2.87,
2.9,
2.9699999999999998,
3,
4.89,
4.92,
5.02,
5.05,
7.41,
7.78
],
"mol_id": "0002165"
} |
78 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H16O6
H-NMR shifts (ppm): 1.64, 1.66, 1.68, 1.75, 1.83, 1.85, 2.34, 2.36, 3.38, 3.64, 6.09
C-NMR shifts (ppm): 23.61, 32.27, 35.15, 46.69, 52.46, 130.34, 138.99, 170.72, 173.61, 176.49
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| C=C(C(=O)O)C(CCCC(=O)OC)C(=O)OC | nmr_structure_prediction | {
"c_shifts": [
23.61,
32.27,
35.15,
46.69,
52.46,
130.34,
138.99,
170.72,
173.61,
176.49
],
"formula": "C11H16O6",
"h_shifts": [
1.6400000000000001,
1.6600000000000001,
1.6800000000000002,
1.75,
1.83,
1.85,
2.34,
2.36,
3.38,
3.64,
6.09
],
"mol_id": "0002208"
} |
79 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C16H12O2
H-NMR shifts (ppm): 5.36, 7.32, 7.35, 7.37, 7.39, 7.41, 7.43, 7.46, 7.53
C-NMR shifts (ppm): 75.53, 130.34, 133.23, 136.11, 156.3, 173.61
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=C1OCC(c2ccccc2)=C1c1ccccc1 | nmr_structure_prediction | {
"c_shifts": [
75.53,
130.34,
133.23,
136.11,
156.3,
173.61
],
"formula": "C16H12O2",
"h_shifts": [
5.36,
7.32,
7.35,
7.37,
7.39,
7.41,
7.43,
7.46,
7.53
],
"mol_id": "0002314"
} |
80 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H12O5
H-NMR shifts (ppm): 1.24, 3.7, 4.14, 4.16, 6.26, 6.28, 6.67, 6.69, 8.29, 8.31
C-NMR shifts (ppm): 14.96, 40.92, 61.11, 104.38, 113.03, 115.92, 136.11, 144.76, 159.19, 162.07, 173.61
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCOC(=O)Cc1cc(O)cc2oc(=O)ccc12 | nmr_structure_prediction | {
"c_shifts": [
14.96,
40.92,
61.11,
104.38,
113.03,
115.92,
136.11,
144.76,
159.19,
162.07,
173.61
],
"formula": "C13H12O5",
"h_shifts": [
1.24,
3.7,
4.14,
4.16,
6.26,
6.28,
6.67,
6.69,
8.29,
8.31
],
"mol_id": "0002382"
} |
81 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H12O3
H-NMR shifts (ppm): 2.07, 2.45, 3.91, 6.53
C-NMR shifts (ppm): 9.19, 23.61, 64.0, 115.92, 121.69, 141.88, 162.07, 167.84, 193.8
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1c(C)c(O)cc(C)c1C=O | nmr_structure_prediction | {
"c_shifts": [
9.19,
23.61,
64,
115.92,
121.69,
141.88,
162.07,
167.84,
193.8
],
"formula": "C10H12O3",
"h_shifts": [
2.07,
2.45,
3.91,
6.53
],
"mol_id": "0002487"
} |
82 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C5H8O3
H-NMR shifts (ppm): 1.14, 2.95, 2.97, 3.0
C-NMR shifts (ppm): 20.73, 38.03, 164.96, 196.69
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(C)C(=O)C(=O)O | nmr_structure_prediction | {
"c_shifts": [
20.73,
38.03,
164.96,
196.69
],
"formula": "C5H8O3",
"h_shifts": [
1.1400000000000001,
2.95,
2.9699999999999998,
3
],
"mol_id": "0002500"
} |
83 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C15H22O3
H-NMR shifts (ppm): 1.15, 1.54, 1.56, 1.58, 1.82, 1.84, 1.9, 1.95, 2.04, 3.46, 3.48, 3.67, 3.69, 6.12
C-NMR shifts (ppm): 20.73, 23.61, 29.38, 38.03, 49.57, 52.46, 69.76, 75.53, 127.46, 162.07, 188.03
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC1=CC(=O)C=C(C)C12CCC(C(C)(O)CO)C2 | nmr_structure_prediction | {
"c_shifts": [
20.73,
23.61,
29.38,
38.03,
49.57,
52.46,
69.76,
75.53,
127.46,
162.07,
188.03
],
"formula": "C15H22O3",
"h_shifts": [
1.15,
1.54,
1.56,
1.58,
1.82,
1.8399999999999999,
1.9,
1.9500000000000002,
2.04,
3.46,
3.48,
3.67,
3.69,
6.12
],
"mol_id": "0002631"
} |
84 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C9H8O5
H-NMR shifts (ppm): 2.56, 4.38
C-NMR shifts (ppm): 12.07, 69.76, 115.92, 118.8, 130.34, 138.99, 141.88, 147.65, 176.49
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cc1c(O)c(O)c(O)c2c1C(=O)OC2 | nmr_structure_prediction | {
"c_shifts": [
12.07,
69.76,
115.92,
118.8,
130.34,
138.99,
141.88,
147.65,
176.49
],
"formula": "C9H8O5",
"h_shifts": [
2.56,
4.38
],
"mol_id": "0002659"
} |
85 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H11NO2
H-NMR shifts (ppm): 3.73, 3.86, 6.58, 7.45, 7.6, 7.62, 7.69, 7.71, 8.11, 8.13
C-NMR shifts (ppm): 43.8, 58.23, 118.8, 127.46, 133.23, 141.88, 147.65, 179.38
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1cn(C)c2ccccc2c1=O | nmr_structure_prediction | {
"c_shifts": [
43.8,
58.23,
118.8,
127.46,
133.23,
141.88,
147.65,
179.38
],
"formula": "C11H11NO2",
"h_shifts": [
3.73,
3.86,
6.58,
7.45,
7.6,
7.62,
7.69,
7.71,
8.11,
8.13
],
"mol_id": "0002675"
} |
86 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C8H7NO
H-NMR shifts (ppm): 3.42, 6.97, 6.99, 7.22, 7.24, 7.35, 7.4, 7.42
C-NMR shifts (ppm): 38.03, 110.15, 124.57, 127.46, 130.34, 144.76, 179.38
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| O=C1Cc2ccccc2N1 | nmr_structure_prediction | {
"c_shifts": [
38.03,
110.15,
124.57,
127.46,
130.34,
144.76,
179.38
],
"formula": "C8H7NO",
"h_shifts": [
3.42,
6.97,
6.99,
7.22,
7.24,
7.35,
7.4,
7.42
],
"mol_id": "0002762"
} |
87 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C7H10O
H-NMR shifts (ppm): 2.0, 2.22, 5.91
C-NMR shifts (ppm): 12.07, 14.96, 113.03, 118.8, 147.65, 153.42
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cc1cc(C)c(C)o1 | nmr_structure_prediction | {
"c_shifts": [
12.07,
14.96,
113.03,
118.8,
147.65,
153.42
],
"formula": "C7H10O",
"h_shifts": [
2,
2.22,
5.91
],
"mol_id": "0002780"
} |
88 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H14O5
H-NMR shifts (ppm): 1.42, 2.17, 3.9, 4.9, 6.45
C-NMR shifts (ppm): 14.96, 29.38, 43.8, 61.11, 64.0, 133.23, 141.88, 147.65, 150.53, 185.15, 208.22
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COC1=C(OC)C(=O)C(C(C)C(C)=O)=CC1=O | nmr_structure_prediction | {
"c_shifts": [
14.96,
29.38,
43.8,
61.11,
64,
133.23,
141.88,
147.65,
150.53,
185.15,
208.22
],
"formula": "C12H14O5",
"h_shifts": [
1.42,
2.17,
3.9,
4.9,
6.45
],
"mol_id": "0002781"
} |
89 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H13NO2
H-NMR shifts (ppm): 1.16, 1.18, 1.21, 1.41, 1.43, 1.46, 2.55, 2.58, 2.6, 2.68, 2.71, 2.96, 2.99, 3.01, 3.04, 4.81, 4.96, 4.99, 5.14, 5.17, 5.83, 5.85, 5.88, 7.22
C-NMR shifts (ppm): 29.38, 35.15, 38.03, 78.42, 115.92, 136.11, 141.88, 144.76, 164.96
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| C=CCc1c[nH]c(=O)c2c1C(O)CC2 | nmr_structure_prediction | {
"c_shifts": [
29.38,
35.15,
38.03,
78.42,
115.92,
136.11,
141.88,
144.76,
164.96
],
"formula": "C11H13NO2",
"h_shifts": [
1.16,
1.18,
1.21,
1.4100000000000001,
1.43,
1.46,
2.55,
2.58,
2.6,
2.68,
2.71,
2.96,
2.99,
3.01,
3.04,
4.8100000000000005,
4.96,
4.99,
5.14,
5.17,
5.83,
5.85,
5.88,
7.22
],
"mol_id": "0002795"
} |
90 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C10H13NO3
H-NMR shifts (ppm): 1.24, 3.5, 3.52, 3.75, 3.78, 3.85, 3.87, 6.96, 7.28, 7.3, 7.4, 7.42, 7.63, 7.65
C-NMR shifts (ppm): 20.73, 49.57, 66.88, 118.8, 121.69, 130.34, 136.11, 162.07, 170.72
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(CO)NC(=O)c1ccccc1O | nmr_structure_prediction | {
"c_shifts": [
20.73,
49.57,
66.88,
118.8,
121.69,
130.34,
136.11,
162.07,
170.72
],
"formula": "C10H13NO3",
"h_shifts": [
1.24,
3.5,
3.52,
3.75,
3.7800000000000002,
3.85,
3.87,
6.96,
7.28,
7.3,
7.4,
7.42,
7.63,
7.65
],
"mol_id": "0002817"
} |
91 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C16H20O3
H-NMR shifts (ppm): 1.46, 1.72, 2.83, 3.31, 6.78, 7.14
C-NMR shifts (ppm): 20.73, 26.5, 29.38, 49.57, 81.3, 110.15, 121.69, 124.57, 133.23, 153.42, 193.8
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(C)=CCc1cc(O)cc2c1OC(C)(C)CC2=O | nmr_structure_prediction | {
"c_shifts": [
20.73,
26.5,
29.38,
49.57,
81.3,
110.15,
121.69,
124.57,
133.23,
153.42,
193.8
],
"formula": "C16H20O3",
"h_shifts": [
1.46,
1.72,
2.83,
3.31,
6.78,
7.14
],
"mol_id": "0002870"
} |
92 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H13N3O3
H-NMR shifts (ppm): 3.64, 3.81, 7.14, 7.16, 7.63, 7.79, 7.89, 8.58, 8.6, 8.73
C-NMR shifts (ppm): 58.23, 61.11, 110.15, 124.57, 138.99, 150.53, 156.3, 164.96, 167.84
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CONC(=O)c1cc(OC)cc(-c2ccccn2)n1 | nmr_structure_prediction | {
"c_shifts": [
58.23,
61.11,
110.15,
124.57,
138.99,
150.53,
156.3,
164.96,
167.84
],
"formula": "C13H13N3O3",
"h_shifts": [
3.64,
3.81,
7.14,
7.16,
7.63,
7.79,
7.89,
8.58,
8.6,
8.73
],
"mol_id": "0002876"
} |
93 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H19NO
H-NMR shifts (ppm): 0.97, 2.06, 2.37, 2.8, 3.39, 7.2, 7.23, 7.29
C-NMR shifts (ppm): 23.61, 26.5, 38.03, 43.8, 46.69, 127.46, 130.34, 141.88, 173.61
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(C)CC(=O)NCCc1ccccc1 | nmr_structure_prediction | {
"c_shifts": [
23.61,
26.5,
38.03,
43.8,
46.69,
127.46,
130.34,
141.88,
173.61
],
"formula": "C13H19NO",
"h_shifts": [
0.97,
2.06,
2.37,
2.8,
3.39,
7.2,
7.23,
7.29
],
"mol_id": "0002891"
} |
94 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H10O3
H-NMR shifts (ppm): 2.42, 2.5, 6.44, 6.75, 7.17
C-NMR shifts (ppm): 20.73, 107.26, 115.92, 121.69, 124.57, 133.23, 136.11, 159.19, 162.07
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| Cc1cc2c(C)cc(O)cc2c(=O)o1 | nmr_structure_prediction | {
"c_shifts": [
20.73,
107.26,
115.92,
121.69,
124.57,
133.23,
136.11,
159.19,
162.07
],
"formula": "C11H10O3",
"h_shifts": [
2.42,
2.5,
6.44,
6.75,
7.17
],
"mol_id": "0002892"
} |
95 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C8H10O4
H-NMR shifts (ppm): 1.33, 3.77, 4.43, 4.46, 5.55, 6.85
C-NMR shifts (ppm): 23.61, 58.23, 66.88, 89.96, 98.61, 164.96, 170.72
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1cc(C(C)O)oc(=O)c1 | nmr_structure_prediction | {
"c_shifts": [
23.61,
58.23,
66.88,
89.96,
98.61,
164.96,
170.72
],
"formula": "C8H10O4",
"h_shifts": [
1.33,
3.77,
4.43,
4.46,
5.55,
6.85
],
"mol_id": "0002914"
} |
96 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C14H16N2O
H-NMR shifts (ppm): 1.13, 3.12, 3.15, 3.17, 3.85, 7.25, 7.29, 7.32
C-NMR shifts (ppm): 20.73, 38.03, 40.92, 124.57, 127.46, 130.34, 136.11, 138.99, 159.19, 164.96
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CC(C)c1ncc(Cc2ccccc2)[nH]c1=O | nmr_structure_prediction | {
"c_shifts": [
20.73,
38.03,
40.92,
124.57,
127.46,
130.34,
136.11,
138.99,
159.19,
164.96
],
"formula": "C14H16N2O",
"h_shifts": [
1.13,
3.12,
3.15,
3.17,
3.85,
7.25,
7.29,
7.32
],
"mol_id": "0002926"
} |
97 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C13H16O5
H-NMR shifts (ppm): 2.09, 2.11, 2.32, 2.34, 2.75, 2.78, 2.8, 2.98, 3.01, 3.05, 3.71, 3.86, 5.0, 6.59
C-NMR shifts (ppm): 29.38, 32.27, 38.03, 58.23, 64.0, 69.76, 104.38, 115.92, 118.8, 150.53, 162.07, 164.96, 205.34
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1cc2c(c(O)c1CCO)C(=O)CCC2O | nmr_structure_prediction | {
"c_shifts": [
29.38,
32.27,
38.03,
58.23,
64,
69.76,
104.38,
115.92,
118.8,
150.53,
162.07,
164.96,
205.34
],
"formula": "C13H16O5",
"h_shifts": [
2.09,
2.11,
2.32,
2.34,
2.75,
2.7800000000000002,
2.8,
2.98,
3.01,
3.05,
3.71,
3.86,
5,
6.59
],
"mol_id": "0002968"
} |
98 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C12H11N3O2
H-NMR shifts (ppm): 3.8, 7.03, 7.14, 7.16, 7.62, 7.8, 8.27, 8.6, 8.73
C-NMR shifts (ppm): 58.23, 107.26, 121.69, 124.57, 138.99, 150.53, 156.3, 159.19, 167.84, 288.99, 338.03, 352.45, 355.34, 369.76, 381.3, 384.18, 387.07, 389.95, 398.6
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| COc1cc(C=NO)nc(-c2ccccn2)c1 | nmr_structure_prediction | {
"c_shifts": [
58.23,
107.26,
121.69,
124.57,
138.99,
150.53,
156.3,
159.19,
167.84,
288.99,
338.03,
352.45,
355.34,
369.76,
381.3,
384.18,
387.07,
389.95,
398.6
],
"formula": "C12H11N3O2",
"h_shifts": [
3.8,
7.03,
7.14,
7.16,
7.62,
7.8,
8.27,
8.6,
8.73
],
"mol_id": "0003023"
} |
99 | spectrabase | Given the following NMR spectroscopy data, predict the molecular structure (SMILES):
Molecular Formula: C11H15NO
H-NMR shifts (ppm): 1.02, 2.2, 2.22, 2.8, 3.38, 7.2, 7.23, 7.29
C-NMR shifts (ppm): 12.07, 38.03, 40.92, 43.8, 127.46, 130.34, 141.88, 176.49
Use the available NMR tools to find the structure. Provide your final answer as: Answer: <SMILES>
| CCC(=O)NCCc1ccccc1 | nmr_structure_prediction | {
"c_shifts": [
12.07,
38.03,
40.92,
43.8,
127.46,
130.34,
141.88,
176.49
],
"formula": "C11H15NO",
"h_shifts": [
1.02,
2.2,
2.22,
2.8,
3.38,
7.2,
7.23,
7.29
],
"mol_id": "0003125"
} |
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