id stringlengths 14 14 | fair_idx int64 0 499 | molecular_formula stringlengths 5 14 | solvent stringclasses 8
values | h_nmr_peaks listlengths 2 17 | c_nmr_peaks listlengths 3 36 | gt_smiles stringlengths 8 100 | gt_smiles_raw stringlengths 8 102 |
|---|---|---|---|---|---|---|---|
fairnmr500_000 | 0 | C24H30O | CDCl3 | [
{
"delta_ppm": 7.54,
"multiplicity": "dd",
"j_hz": [
5.2,
3.8
],
"n_hydrogens": 2,
"range_min_ppm": 7.54,
"range_max_ppm": 7.54
},
{
"delta_ppm": 7.26,
"multiplicity": "t",
"j_hz": [
7.2
],
"n_hydrogens": 4,
"range_min_ppm": 7.26,
"range_... | [
{
"delta_ppm": 198.4
},
{
"delta_ppm": 153
},
{
"delta_ppm": 150.1
},
{
"delta_ppm": 139.2
},
{
"delta_ppm": 138.4
},
{
"delta_ppm": 138
},
{
"delta_ppm": 133.4
},
{
"delta_ppm": 132.7
},
{
"delta_ppm": 130.4
},
{
"delta_ppm": 129.6
},
... | Cc1cccc(C(=O)C(=CC(C)(C)C)c2ccc(C(C)(C)C)cc2)c1 | C(=C(C(=O)c1cccc(C)c1)c1ccc(C(C)(C)C)cc1)C(C)(C)C |
fairnmr500_001 | 1 | C13H16BrN3 | CDCl3 | [
{
"delta_ppm": 8.19,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 8.19,
"range_max_ppm": 8.19
},
{
"delta_ppm": 8.09,
"multiplicity": "dd",
"j_hz": [
7.9,
1.8
],
"n_hydrogens": 1,
"range_min_ppm": 8.09,
"range_max_ppm": 8.09
... | [
{
"delta_ppm": 145.1
},
{
"delta_ppm": 133.3
},
{
"delta_ppm": 131.3
},
{
"delta_ppm": 130.4
},
{
"delta_ppm": 129.1
},
{
"delta_ppm": 127.5
},
{
"delta_ppm": 122.7
},
{
"delta_ppm": 121
},
{
"delta_ppm": 48.7
},
{
"delta_ppm": 38.9
},
... | CC(C)CCn1cc(-c2ccccc2Br)nn1 | CC(C)CCn1cc(-c2ccccc2Br)nn1 |
fairnmr500_002 | 2 | C24H24N2O3 | CDCl3 | [
{
"delta_ppm": 7.82,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.78,
"range_max_ppm": 7.86
},
{
"delta_ppm": 7.51,
"multiplicity": "d",
"j_hz": [
7.4
],
"n_hydrogens": 1,
"range_min_ppm": 7.51,
"range_max_ppm": 7.51
},
{
... | [
{
"delta_ppm": 169.6
},
{
"delta_ppm": 167.4
},
{
"delta_ppm": 148.4
},
{
"delta_ppm": 138.6
},
{
"delta_ppm": 133.7
},
{
"delta_ppm": 132.2
},
{
"delta_ppm": 132
},
{
"delta_ppm": 129.4
},
{
"delta_ppm": 129.3
},
{
"delta_ppm": 128.8
},
... | Cc1ccc(C(=O)NC(C(=O)OCc2ccccc2)N(C)c2ccccc2)cc1 | Cc1ccc(C(=O)NC(C(=O)OCc2ccccc2)N(C)c2ccccc2)cc1 |
fairnmr500_003 | 3 | C25H29F3N2O4S | CDCl3 | [
{
"delta_ppm": 8.42,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 8.42,
"range_max_ppm": 8.42
},
{
"delta_ppm": 8.14,
"multiplicity": "d",
"j_hz": [
8
],
"n_hydrogens": 2,
"range_min_ppm": 8.14,
"range_max_ppm": 8.14
},
{
"... | [
{
"delta_ppm": 166.1
},
{
"delta_ppm": 147
},
{
"delta_ppm": 141.7
},
{
"delta_ppm": 136.9
},
{
"delta_ppm": 135.3
},
{
"delta_ppm": 132.3
},
{
"delta_ppm": 131.6
},
{
"delta_ppm": 130.1
},
{
"delta_ppm": 128.6
},
{
"delta_ppm": 127.4
},
... | CC(C)=CCCC(C)CCOC(=O)c1ccc(C=NNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 | CC(C)=CCCC(C)CCOC(=O)c1ccc(C=NNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 |
fairnmr500_004 | 4 | C12H14 | CDCl3 | [
{
"delta_ppm": 7.345,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.31,
"range_max_ppm": 7.38
},
{
"delta_ppm": 7.279999999999999,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.25,
"range_max_ppm": 7.31
},
{
... | [
{
"delta_ppm": 144.5
},
{
"delta_ppm": 137.6
},
{
"delta_ppm": 131.3
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 128.2
},
{
"delta_ppm": 127
},
{
"delta_ppm": 126
},
{
"delta_ppm": 111
},
{
"delta_ppm": 41.5
},
{
"delta_ppm": 22.5
}
] | C=C(C)C/C=C/c1ccccc1 | c1(/C=C/CC(=C)C)ccccc1 |
fairnmr500_005 | 5 | C16H22N2 | CDCl3 | [
{
"delta_ppm": 7.33,
"multiplicity": "ddd",
"j_hz": [
8,
7.5,
0.6
],
"n_hydrogens": 1,
"range_min_ppm": 7.33,
"range_max_ppm": 7.33
},
{
"delta_ppm": 7.27,
"multiplicity": "ddd",
"j_hz": [
8,
2.2,
1.3
],
"n_hydrogens": 1,
"r... | [
{
"delta_ppm": 148.7
},
{
"delta_ppm": 140.7
},
{
"delta_ppm": 139.4
},
{
"delta_ppm": 139.3
},
{
"delta_ppm": 129.4
},
{
"delta_ppm": 128.2
},
{
"delta_ppm": 126.7
},
{
"delta_ppm": 122.5
},
{
"delta_ppm": 106.6
},
{
"delta_ppm": 50
},
... | Cc1cc(C)n(-c2cccc(CC(C)(C)C)c2)n1 | CC(C)(C)Cc1cccc(-n2nc(C)cc2C)c1 |
fairnmr500_006 | 6 | C29H38O3 | CDCl3 | [
{
"delta_ppm": 7.535,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.51,
"range_max_ppm": 7.56
},
{
"delta_ppm": 7.4399999999999995,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.42,
"range_max_ppm": 7.46
},
{
... | [
{
"delta_ppm": 175.7
},
{
"delta_ppm": 155
},
{
"delta_ppm": 154.6
},
{
"delta_ppm": 150.7
},
{
"delta_ppm": 128.8
},
{
"delta_ppm": 124
},
{
"delta_ppm": 122.8
},
{
"delta_ppm": 120.7
},
{
"delta_ppm": 120
},
{
"delta_ppm": 111.1
},
{
... | CCCCC(OC(=O)C12CC3CC(CC(C3)C1)C2)=C(CCCC)c1cc2ccccc2o1 | CCCCC(OC(=O)C12CC3CC(CC(C3)C1)C2)=C(CCCC)c1cc2ccccc2o1 |
fairnmr500_007 | 7 | C6H9N | CDCl3 | [
{
"delta_ppm": 7.49,
"multiplicity": "brs",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.49,
"range_max_ppm": 7.49
},
{
"delta_ppm": 5.73,
"multiplicity": "d",
"j_hz": [
2.8
],
"n_hydrogens": 2,
"range_min_ppm": 5.73,
"range_max_ppm": 5.73
},
{
... | [
{
"delta_ppm": 128.1
},
{
"delta_ppm": 105.7
},
{
"delta_ppm": 12.9
}
] | Cc1ccc(C)[nH]1 | Cc1ccc(C)[nH]1 |
fairnmr500_008 | 8 | C18H17NO2 | CDCl3 | [
{
"delta_ppm": 7.72,
"multiplicity": "d",
"j_hz": [
8.4
],
"n_hydrogens": 2,
"range_min_ppm": 7.72,
"range_max_ppm": 7.72
},
{
"delta_ppm": 7.66,
"multiplicity": "d",
"j_hz": [
8.4
],
"n_hydrogens": 2,
"range_min_ppm": 7.66,
"range_max_ppm": 7.... | [
{
"delta_ppm": 177
},
{
"delta_ppm": 151.6
},
{
"delta_ppm": 144.8
},
{
"delta_ppm": 136.6
},
{
"delta_ppm": 132.6
},
{
"delta_ppm": 128.3
},
{
"delta_ppm": 127.7
},
{
"delta_ppm": 122.3
},
{
"delta_ppm": 118.9
},
{
"delta_ppm": 111
},
... | CC(C)(C)C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 | C(c1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1)#N |
fairnmr500_009 | 9 | C34H33NO3S | CDCl3 | [
{
"delta_ppm": 7.8,
"multiplicity": "d",
"j_hz": [
8
],
"n_hydrogens": 2,
"range_min_ppm": 7.8,
"range_max_ppm": 7.8
},
{
"delta_ppm": 7.449999999999999,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.43,
"range_max_ppm": 7.47
},... | [
{
"delta_ppm": 150.5
},
{
"delta_ppm": 144.5
},
{
"delta_ppm": 139.9
},
{
"delta_ppm": 139.7
},
{
"delta_ppm": 139.1
},
{
"delta_ppm": 134.4
},
{
"delta_ppm": 131.3
},
{
"delta_ppm": 129.7
},
{
"delta_ppm": 129.4
},
{
"delta_ppm": 128.3
}... | C=C(c1ccccc1)C(O)c1ccccc1CCCCN(C#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 | Cc1ccc(S(=O)(=O)N(C#Cc2ccccc2)CCCCc2ccccc2C(O)C(c2ccccc2)=C)cc1 |
fairnmr500_010 | 10 | C13H25F3S | CDCl3 | [
{
"delta_ppm": 1.635,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 1.6,
"range_max_ppm": 1.67
},
{
"delta_ppm": 1.45,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 6,
"range_min_ppm": 1.45,
"range_max_ppm": 1.45
},
{
"delta_ppm": 1... | [
{
"delta_ppm": 130.4
},
{
"delta_ppm": 52.2
},
{
"delta_ppm": 43.3
},
{
"delta_ppm": 31.9
},
{
"delta_ppm": 29.8
},
{
"delta_ppm": 29.6
},
{
"delta_ppm": 29.5
},
{
"delta_ppm": 29.4
},
{
"delta_ppm": 29.4
},
{
"delta_ppm": 29.3
},
{
... | CCCCCCCCCC(C)(C)SC(F)(F)F | S(C(C)(C)CCCCCCCCC)C(F)(F)F |
fairnmr500_011 | 11 | C11H9F3O4S | CDCl3 | [
{
"delta_ppm": 7.635,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.57,
"range_max_ppm": 7.7
},
{
"delta_ppm": 7.4,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.32,
"range_max_ppm": 7.48
},
{
"delta_ppm": 7.... | [
{
"delta_ppm": 197.8
},
{
"delta_ppm": 147.6
},
{
"delta_ppm": 134.6
},
{
"delta_ppm": 131.8
},
{
"delta_ppm": 131
},
{
"delta_ppm": 128.8
},
{
"delta_ppm": 128.1
},
{
"delta_ppm": 128.1
},
{
"delta_ppm": 122.3
},
{
"delta_ppm": 118.5
},
... | CC(=O)/C=C/c1ccccc1OS(=O)(=O)C(F)(F)F | O(c1ccccc1/C=C/C(C)=O)S(=O)(=O)C(F)(F)F |
fairnmr500_012 | 12 | C23H19FO4 | CDCl3 | [
{
"delta_ppm": 7.859999999999999,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.83,
"range_max_ppm": 7.89
},
{
"delta_ppm": 7.41,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.37,
"range_max_ppm": 7.45
},
{
"... | [
{
"delta_ppm": 216.7
},
{
"delta_ppm": 166.5
},
{
"delta_ppm": 162.2
},
{
"delta_ppm": 134.5
},
{
"delta_ppm": 132.1
},
{
"delta_ppm": 131.7
},
{
"delta_ppm": 131.5
},
{
"delta_ppm": 130.9
},
{
"delta_ppm": 130.3
},
{
"delta_ppm": 128.1
}... | COC(=O)c1ccccc1C#CCC1(Cc2ccc(F)cc2)C(=O)CCC1=O | C(=O)(OC)c1ccccc1C#CCC1(Cc2ccc(F)cc2)C(=O)CCC1=O |
fairnmr500_013 | 13 | C25H18N2O2 | CDCl3 | [
{
"delta_ppm": 8.64,
"multiplicity": "d",
"j_hz": [
0.9
],
"n_hydrogens": 1,
"range_min_ppm": 8.64,
"range_max_ppm": 8.64
},
{
"delta_ppm": 8.51,
"multiplicity": "dt",
"j_hz": [
4.7,
1.4
],
"n_hydrogens": 1,
"range_min_ppm": 8.51,
"range_... | [
{
"delta_ppm": 168.1
},
{
"delta_ppm": 167.3
},
{
"delta_ppm": 155.6
},
{
"delta_ppm": 149.6
},
{
"delta_ppm": 140.9
},
{
"delta_ppm": 137.2
},
{
"delta_ppm": 136.8
},
{
"delta_ppm": 136
},
{
"delta_ppm": 134.9
},
{
"delta_ppm": 130
},
... | Cc1cccc2c(-c3ccccc3)c3c(cc12)C(=O)N(Cc1ccccn1)C3=O | Cc1cccc2c(-c3ccccc3)c3c(cc12)C(=O)N(Cc1ccccn1)C3=O |
fairnmr500_014 | 14 | C16H17N | CDCl3 | [
{
"delta_ppm": 7.37,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.36,
"range_max_ppm": 7.38
},
{
"delta_ppm": 7.285,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 3,
"range_min_ppm": 7.25,
"range_max_ppm": 7.32
},
{
"delta_ppm": ... | [
{
"delta_ppm": 147.4
},
{
"delta_ppm": 141.6
},
{
"delta_ppm": 139.7
},
{
"delta_ppm": 134.1
},
{
"delta_ppm": 130
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 128
},
{
"delta_ppm": 127.9
},
{
"delta_ppm": 127.3
},
{
"delta_ppm": 126.6
},
... | C=C(c1ccccc1)c1cc(CC)ccc1N | C(=C)(c1ccccc1)c1cc(CC)ccc1N |
fairnmr500_015 | 15 | C24H24N4O2 | CDCl3 | [
{
"delta_ppm": 13.48,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 13.48,
"range_max_ppm": 13.48
},
{
"delta_ppm": 8.94,
"multiplicity": "d",
"j_hz": [
8.3
],
"n_hydrogens": 1,
"range_min_ppm": 8.94,
"range_max_ppm": 8.94
},
{
... | [
{
"delta_ppm": 169.4
},
{
"delta_ppm": 165.5
},
{
"delta_ppm": 159.9
},
{
"delta_ppm": 156.7
},
{
"delta_ppm": 146.7
},
{
"delta_ppm": 139.1
},
{
"delta_ppm": 137
},
{
"delta_ppm": 135.5
},
{
"delta_ppm": 131.7
},
{
"delta_ppm": 129.6
},
... | COc1cccc(C(=O)Nc2ccccc2-c2ccnc3cc(C(C)(C)C)nn23)c1 | COc1cccc(C(=O)Nc2ccccc2-c2ccnc3cc(C(C)(C)C)nn23)c1 |
fairnmr500_016 | 16 | C24H30O5 | CDCl3 | [
{
"delta_ppm": 7.2,
"multiplicity": "d",
"j_hz": [
8.4
],
"n_hydrogens": 2,
"range_min_ppm": 7.2,
"range_max_ppm": 7.2
},
{
"delta_ppm": 6.99,
"multiplicity": "d",
"j_hz": [
8.4
],
"n_hydrogens": 2,
"range_min_ppm": 6.99,
"range_max_ppm": 6.99
... | [
{
"delta_ppm": 169.5
},
{
"delta_ppm": 148.9
},
{
"delta_ppm": 143.7
},
{
"delta_ppm": 127.6
},
{
"delta_ppm": 121.3
},
{
"delta_ppm": 115.5
},
{
"delta_ppm": 111.3
},
{
"delta_ppm": 108.3
},
{
"delta_ppm": 42.3
},
{
"delta_ppm": 36.7
},
... | CC(=O)Oc1ccc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)C3CC4CC(C3)CC2C4)cc1 | O(C(C)=O)c1ccc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)C3CC4CC(C3)CC2C4)cc1 |
fairnmr500_017 | 17 | C7H16O2 | CDCl3 | [
{
"delta_ppm": 3.67,
"multiplicity": "t",
"j_hz": [
7.2
],
"n_hydrogens": 4,
"range_min_ppm": 3.67,
"range_max_ppm": 3.67
},
{
"delta_ppm": 3.04,
"multiplicity": "brs",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 3.04,
"range_max_ppm": 3.04
},
{
... | [
{
"delta_ppm": 59.2
},
{
"delta_ppm": 43.9
},
{
"delta_ppm": 31.6
},
{
"delta_ppm": 28.1
}
] | CC(C)(CCO)CCO | CC(C)(CCO)CCO |
fairnmr500_018 | 18 | C16H19FO4 | CDCl3 | [
{
"delta_ppm": 7.98,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.94,
"range_max_ppm": 8.02
},
{
"delta_ppm": 7.109999999999999,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.06,
"range_max_ppm": 7.16
},
{
"... | [
{
"delta_ppm": 195.8
},
{
"delta_ppm": 166
},
{
"delta_ppm": 153.3
},
{
"delta_ppm": 137.8
},
{
"delta_ppm": 133.1
},
{
"delta_ppm": 131.1
},
{
"delta_ppm": 118.3
},
{
"delta_ppm": 115.9
},
{
"delta_ppm": 82.4
},
{
"delta_ppm": 69.3
},
... | C=C(COC(=O)OC(C)(C)C)CC(=O)c1ccc(F)cc1 | C=C(COC(=O)OC(C)(C)C)CC(=O)c1ccc(F)cc1 |
fairnmr500_019 | 19 | C8H11NO2 | CDCl3 | [
{
"delta_ppm": 5.34,
"multiplicity": "brs",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 5.34,
"range_max_ppm": 5.34
},
{
"delta_ppm": 4.22,
"multiplicity": "brs",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 4.22,
"range_max_ppm": 4.22
},
{
"delta_ppm... | [
{
"delta_ppm": 175.2
},
{
"delta_ppm": 83.7
},
{
"delta_ppm": 82
},
{
"delta_ppm": 70
},
{
"delta_ppm": 39.2
},
{
"delta_ppm": 28.8
},
{
"delta_ppm": 28.2
},
{
"delta_ppm": 18
}
] | C#CCCN1C(=O)CCC1O | C#CCCN1C(=O)CCC1O |
fairnmr500_020 | 20 | C19H11F3N2O4 | CDCl3 | [
{
"delta_ppm": 8.53,
"multiplicity": "t",
"j_hz": [
2
],
"n_hydrogens": 1,
"range_min_ppm": 8.53,
"range_max_ppm": 8.53
},
{
"delta_ppm": 8.5,
"multiplicity": "t",
"j_hz": [
1.6
],
"n_hydrogens": 1,
"range_min_ppm": 8.5,
"range_max_ppm": 8.5
... | [
{
"delta_ppm": 155.9
},
{
"delta_ppm": 148.8
},
{
"delta_ppm": 142.7
},
{
"delta_ppm": 140.6
},
{
"delta_ppm": 140
},
{
"delta_ppm": 136.8
},
{
"delta_ppm": 131.7
},
{
"delta_ppm": 126.4
},
{
"delta_ppm": 124.1
},
{
"delta_ppm": 123.9
},
... | Cn1c2ccccc2c2c(=O)oc(C(F)(F)F)c(-c3ccc([N+](=O)[O-])cc3)c21 | O=[N+]([O-])c1ccc(-c2c(C(F)(F)F)oc(=O)c3c4ccccc4n(C)c23)cc1 |
fairnmr500_021 | 21 | C23H15ClN2 | CDCl3 | [
{
"delta_ppm": 8.89,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 8.89,
"range_max_ppm": 8.89
},
{
"delta_ppm": 8.7,
"multiplicity": "d",
"j_hz": [
8.4
],
"n_hydrogens": 1,
"range_min_ppm": 8.7,
"range_max_ppm": 8.7
},
{
"d... | [
{
"delta_ppm": 159.1
},
{
"delta_ppm": 155
},
{
"delta_ppm": 146
},
{
"delta_ppm": 143.4
},
{
"delta_ppm": 136.9
},
{
"delta_ppm": 134.2
},
{
"delta_ppm": 133.7
},
{
"delta_ppm": 132.1
},
{
"delta_ppm": 131.9
},
{
"delta_ppm": 130.1
},
... | Cc1cc2c(ccc3ccccc32)nc1-c1ccc2cccc(Cl)c2n1 | Cc1cc2c(ccc3ccccc32)nc1-c1ccc2cccc(Cl)c2n1 |
fairnmr500_022 | 22 | C6H7NO | CDCl3 | [
{
"delta_ppm": 8.445,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 8.41,
"range_max_ppm": 8.48
},
{
"delta_ppm": 7.715,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.7,
"range_max_ppm": 7.73
},
{
"delta_ppm": ... | [
{
"delta_ppm": 147.6
},
{
"delta_ppm": 147.5
},
{
"delta_ppm": 137.2
},
{
"delta_ppm": 135.1
},
{
"delta_ppm": 123.5
},
{
"delta_ppm": 61.6
}
] | OCc1cccnc1 | OCc1cccnc1 |
fairnmr500_023 | 23 | C24H17F3O5S2 | CDCl3 | [
{
"delta_ppm": 8.01,
"multiplicity": "d",
"j_hz": [
8
],
"n_hydrogens": 2,
"range_min_ppm": 8.01,
"range_max_ppm": 8.01
},
{
"delta_ppm": 7.95,
"multiplicity": "d",
"j_hz": [
6.4
],
"n_hydrogens": 2,
"range_min_ppm": 7.95,
"range_max_ppm": 7.95... | [
{
"delta_ppm": 188.8
},
{
"delta_ppm": 166.2
},
{
"delta_ppm": 146.2
},
{
"delta_ppm": 138.5
},
{
"delta_ppm": 137.1
},
{
"delta_ppm": 134.98
},
{
"delta_ppm": 134.96
},
{
"delta_ppm": 134.6
},
{
"delta_ppm": 134.4
},
{
"delta_ppm": 131.8
... | COC(=O)c1ccc(/C(=C(\SC(F)(F)F)C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 | C(=O)(OC)c1ccc(/C(=C(\SC(F)(F)F)C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 |
fairnmr500_024 | 24 | C15H19NO3 | CDCl3 | [
{
"delta_ppm": 8.95,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 8.95,
"range_max_ppm": 8.95
},
{
"delta_ppm": 6.71,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 6.71,
"range_max_ppm": 6.71
},
{
"delta_ppm": 2... | [
{
"delta_ppm": 175.1
},
{
"delta_ppm": 162.5
},
{
"delta_ppm": 159.8
},
{
"delta_ppm": 151.2
},
{
"delta_ppm": 108.8
},
{
"delta_ppm": 107.8
},
{
"delta_ppm": 107.4
},
{
"delta_ppm": 47.1
},
{
"delta_ppm": 32.5
},
{
"delta_ppm": 26.4
},
... | CC1(C)OC(=O)c2cnc(C3CCCCC3)cc2O1 | CC1(C)OC(=O)c2cnc(C3CCCCC3)cc2O1 |
fairnmr500_025 | 25 | C17H17NO3 | CDCl3 | [
{
"delta_ppm": 7.9,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.9,
"range_max_ppm": 7.9
},
{
"delta_ppm": 7.86,
"multiplicity": "d",
"j_hz": [
7.7
],
"n_hydrogens": 2,
"range_min_ppm": 7.86,
"range_max_ppm": 7.86
},
{
"d... | [
{
"delta_ppm": 171.6
},
{
"delta_ppm": 165.7
},
{
"delta_ppm": 136.89
},
{
"delta_ppm": 134.9
},
{
"delta_ppm": 131.84
},
{
"delta_ppm": 130.33
},
{
"delta_ppm": 129.9
},
{
"delta_ppm": 128.77
},
{
"delta_ppm": 127.01
},
{
"delta_ppm": 120.... | CCOC(=O)Cc1ccc(NC(=O)c2ccccc2)cc1 | O(CC)C(=O)Cc1ccc(NC(=O)c2ccccc2)cc1 |
fairnmr500_026 | 26 | C31H36F3NOSi | CDCl3 | [
{
"delta_ppm": 7.525,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 4,
"range_min_ppm": 7.5,
"range_max_ppm": 7.55
},
{
"delta_ppm": 7.359999999999999,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 3,
"range_min_ppm": 7.33,
"range_max_ppm": 7.39
},
{
"... | [
{
"delta_ppm": 168.9
},
{
"delta_ppm": 156.3
},
{
"delta_ppm": 156
},
{
"delta_ppm": 152.1
},
{
"delta_ppm": 146.6
},
{
"delta_ppm": 144.4
},
{
"delta_ppm": 139.1
},
{
"delta_ppm": 138.9
},
{
"delta_ppm": 132.5
},
{
"delta_ppm": 129.71
},... | COc1ccc(/N=C(\C)c2ccc(C(C)(C)C)cc2C(=C[Si](C)(C)C)c2ccc(C(F)(F)F)cc2)cc1 | C[Si](C)(C)C=C(c1c(/C(=N/c2ccc(OC)cc2)C)ccc(C(C)(C)C)c1)c1ccc(C(F)(F)F)cc1 |
fairnmr500_027 | 27 | C17H11Cl4N3O | CDCl3 | [
{
"delta_ppm": 8.21,
"multiplicity": "d",
"j_hz": [
8
],
"n_hydrogens": 1,
"range_min_ppm": 8.21,
"range_max_ppm": 8.21
},
{
"delta_ppm": 7.81,
"multiplicity": "d",
"j_hz": [
7.6
],
"n_hydrogens": 1,
"range_min_ppm": 7.81,
"range_max_ppm": 7.81... | [
{
"delta_ppm": 157.1
},
{
"delta_ppm": 144.6
},
{
"delta_ppm": 144.2
},
{
"delta_ppm": 134.6
},
{
"delta_ppm": 132.4
},
{
"delta_ppm": 132.1
},
{
"delta_ppm": 128.9
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 126.5
},
{
"delta_ppm": 125.8
}... | CC1=Cn2c(nc3c(Cl)cccc3c2=O)C2=CC=CC(C(Cl)(Cl)Cl)N12 | CC1=Cn2c(nc3c(Cl)cccc3c2=O)C2=CC=CC(C(Cl)(Cl)Cl)N12 |
fairnmr500_028 | 28 | C25H18N2O3 | CDCl3 | [
{
"delta_ppm": 8.96,
"multiplicity": "d",
"j_hz": [
8.4
],
"n_hydrogens": 1,
"range_min_ppm": 8.96,
"range_max_ppm": 8.96
},
{
"delta_ppm": 7.64,
"multiplicity": "t",
"j_hz": [
8.2
],
"n_hydrogens": 1,
"range_min_ppm": 7.64,
"range_max_ppm": 7.... | [
{
"delta_ppm": 199.4
},
{
"delta_ppm": 167.8
},
{
"delta_ppm": 166.5
},
{
"delta_ppm": 144.7
},
{
"delta_ppm": 136.8
},
{
"delta_ppm": 135.5
},
{
"delta_ppm": 133.6
},
{
"delta_ppm": 131.7
},
{
"delta_ppm": 129.5
},
{
"delta_ppm": 129.1
}... | Cn1c2ccccc2c2c3c(c4c(c21)C(=O)N(c1ccccc1)C4=O)CCCC3=O | Cn1c2ccccc2c2c3c(c4c(c12)C(=O)N(c1ccccc1)C4=O)CCCC3=O |
fairnmr500_029 | 29 | C15H9F3O2S4 | CDCl3 | [
{
"delta_ppm": 7.74,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.74,
"range_max_ppm": 7.74
},
{
"delta_ppm": 7.62,
"multiplicity": "d",
"j_hz": [
2
],
"n_hydrogens": 1,
"range_min_ppm": 7.62,
"range_max_ppm": 7.62
},
{
"... | [
{
"delta_ppm": 150.9
},
{
"delta_ppm": 144.4
},
{
"delta_ppm": 134.9
},
{
"delta_ppm": 133.9
},
{
"delta_ppm": 131.7
},
{
"delta_ppm": 128.9
},
{
"delta_ppm": 127.8
},
{
"delta_ppm": 127.2
},
{
"delta_ppm": 126.3
},
{
"delta_ppm": 126.2
}... | O=S(=O)(Sc1c(C(F)(F)F)csc1-c1ccsc1)c1ccccc1 | FC(F)(F)c1csc(-c2ccsc2)c1SS(c1ccccc1)(=O)=O |
fairnmr500_030 | 30 | C17H15F3O | CDCl3 | [
{
"delta_ppm": 7.53,
"multiplicity": "d",
"j_hz": [
8
],
"n_hydrogens": 2,
"range_min_ppm": 7.53,
"range_max_ppm": 7.53
},
{
"delta_ppm": 7.4,
"multiplicity": "d",
"j_hz": [
8
],
"n_hydrogens": 2,
"range_min_ppm": 7.4,
"range_max_ppm": 7.4
},... | [
{
"delta_ppm": 143.8
},
{
"delta_ppm": 140.7
},
{
"delta_ppm": 131.8
},
{
"delta_ppm": 129
},
{
"delta_ppm": 128.9
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 127.8
},
{
"delta_ppm": 126.2
},
{
"delta_ppm": 125.8
},
{
"delta_ppm": 125.4
},
... | O[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1)c1ccccc1 | O[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1)c1ccccc1 |
fairnmr500_031 | 31 | C20H32O2Si | CDCl3 | [
{
"delta_ppm": 7.3,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.27,
"range_max_ppm": 7.33
},
{
"delta_ppm": 6.81,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 6.77,
"range_max_ppm": 6.85
},
{
"delta_ppm": 6.... | [
{
"delta_ppm": 159.3
},
{
"delta_ppm": 149.8
},
{
"delta_ppm": 147.5
},
{
"delta_ppm": 133.9
},
{
"delta_ppm": 128.4
},
{
"delta_ppm": 116.7
},
{
"delta_ppm": 113.3
},
{
"delta_ppm": 110
},
{
"delta_ppm": 55.4
},
{
"delta_ppm": 42.2
},
... | C=C[C@@](C)(C=C(O[Si](C)(C)C)c1ccc(OC)cc1)CCCC | CCCC[C@](C=C(O[Si](C)(C)C)c1ccc(OC)cc1)(C=C)C |
fairnmr500_032 | 32 | C22H17NOS | CDCl3 | [
{
"delta_ppm": 7.96,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.96,
"range_max_ppm": 7.96
},
{
"delta_ppm": 7.65,
"multiplicity": "d",
"j_hz": [
7.5
],
"n_hydrogens": 2,
"range_min_ppm": 7.65,
"range_max_ppm": 7.65
},
{
... | [
{
"delta_ppm": 162.1
},
{
"delta_ppm": 136.8
},
{
"delta_ppm": 136.4
},
{
"delta_ppm": 135.2
},
{
"delta_ppm": 134.8
},
{
"delta_ppm": 130.3
},
{
"delta_ppm": 128.94
},
{
"delta_ppm": 128.89
},
{
"delta_ppm": 128.4
},
{
"delta_ppm": 127.2
... | O=C1C(=Cc2ccccc2)Sc2ccccc2N1Cc1ccccc1 | C(=C1Sc2ccccc2N(Cc2ccccc2)C1=O)c1ccccc1 |
fairnmr500_033 | 33 | C17H16N2O2 | DMSO-d6 | [
{
"delta_ppm": 11.4,
"multiplicity": "brs",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 11.4,
"range_max_ppm": 11.4
},
{
"delta_ppm": 9.48,
"multiplicity": "brs",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 9.48,
"range_max_ppm": 9.48
},
{
"delta_ppm... | [
{
"delta_ppm": 164.3
},
{
"delta_ppm": 154.1
},
{
"delta_ppm": 140
},
{
"delta_ppm": 129.7
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 127
},
{
"delta_ppm": 122.7
},
{
"delta_ppm": 119.8
},
{
"delta_ppm": 111.7
},
{
"delta_ppm": 110.8
},
... | COc1ccc2[nH]c(C)c(C(=O)Nc3ccccc3)c2c1 | COc1ccc2[nH]c(C)c(C(=O)Nc3ccccc3)c2c1 |
fairnmr500_034 | 34 | C20H18F3NO2 | CDCl3 | [
{
"delta_ppm": 8,
"multiplicity": "d",
"j_hz": [
8.2
],
"n_hydrogens": 1,
"range_min_ppm": 8,
"range_max_ppm": 8
},
{
"delta_ppm": 7.63,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.63,
"range_max_ppm": 7.63
},
{
"delta_p... | [
{
"delta_ppm": 206
},
{
"delta_ppm": 163
},
{
"delta_ppm": 135.8
},
{
"delta_ppm": 132.2
},
{
"delta_ppm": 130.5
},
{
"delta_ppm": 128.8
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 128.2
},
{
"delta_ppm": 126.9
},
{
"delta_ppm": 125.7
},
... | CC(=CC(=O)c1ccccc1C(=O)Nc1ccccc1C)CC(F)(F)F | c1(C(=O)Nc2ccccc2C)ccccc1C(=O)C=C(C)CC(F)(F)F |
fairnmr500_035 | 35 | C14H19F2NO2 | DMSO-d6 | [
{
"delta_ppm": 10.04,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 10.04,
"range_max_ppm": 10.04
},
{
"delta_ppm": 7.58,
"multiplicity": "d",
"j_hz": [
8
],
"n_hydrogens": 2,
"range_min_ppm": 7.58,
"range_max_ppm": 7.58
},
{
... | [
{
"delta_ppm": 162.3
},
{
"delta_ppm": 135.4
},
{
"delta_ppm": 134.1
},
{
"delta_ppm": 129.5
},
{
"delta_ppm": 121.2
},
{
"delta_ppm": 118.6
},
{
"delta_ppm": 76
},
{
"delta_ppm": 25.4
},
{
"delta_ppm": 21
},
{
"delta_ppm": 7.9
}
] | CCC(O)(CC)C(F)(F)C(=O)Nc1ccc(C)cc1 | CCC(O)(CC)C(F)(F)C(=O)Nc1ccc(C)cc1 |
fairnmr500_036 | 36 | C36H27N | C2D2Cl4 | [
{
"delta_ppm": 8.39,
"multiplicity": "d",
"j_hz": [
7.7
],
"n_hydrogens": 4,
"range_min_ppm": 8.39,
"range_max_ppm": 8.39
},
{
"delta_ppm": 7.924999999999999,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 8,
"range_min_ppm": 7.81,
"range_max_ppm": 8.04... | [
{
"delta_ppm": 148.9
},
{
"delta_ppm": 139.8
},
{
"delta_ppm": 139.1
},
{
"delta_ppm": 132.3
},
{
"delta_ppm": 132
},
{
"delta_ppm": 131.8
},
{
"delta_ppm": 131.7
},
{
"delta_ppm": 130.8
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 128.4
},
... | CN(C)c1c(-c2ccc3cc4ccccc4cc3c2)cccc1-c1ccc2cc3ccccc3cc2c1 | CN(C)c1c(-c2ccc3cc4ccccc4cc3c2)cccc1-c1ccc2cc3ccccc3cc2c1 |
fairnmr500_037 | 37 | C12H10O2S | CDCl3 | [
{
"delta_ppm": 9.9,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 9.9,
"range_max_ppm": 9.9
},
{
"delta_ppm": 7.73,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.66,
"range_max_ppm": 7.8
},
{
"delta_ppm": 7.56,... | [
{
"delta_ppm": 183.2
},
{
"delta_ppm": 156.1
},
{
"delta_ppm": 149.4
},
{
"delta_ppm": 142.4
},
{
"delta_ppm": 136.1
},
{
"delta_ppm": 130.3
},
{
"delta_ppm": 128.4
},
{
"delta_ppm": 125.7
},
{
"delta_ppm": 121.7
},
{
"delta_ppm": 120.9
}... | COc1ccccc1-c1ccc(C=O)s1 | COc1ccccc1-c1ccc(C=O)s1 |
fairnmr500_038 | 38 | C25H30F3NO3SSi | CDCl3 | [
{
"delta_ppm": 11.23,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 11.23,
"range_max_ppm": 11.23
},
{
"delta_ppm": 8.27,
"multiplicity": "dd",
"j_hz": [
8,
2
],
"n_hydrogens": 1,
"range_min_ppm": 8.27,
"range_max_ppm": 8.27
... | [
{
"delta_ppm": 179.9
},
{
"delta_ppm": 140.6
},
{
"delta_ppm": 140.1
},
{
"delta_ppm": 135.8
},
{
"delta_ppm": 134.9
},
{
"delta_ppm": 131.7
},
{
"delta_ppm": 130.3
},
{
"delta_ppm": 130
},
{
"delta_ppm": 129.7
},
{
"delta_ppm": 124.3
},
... | CC(C)[Si](C#CC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)(C(C)C)C(C)C | C(#CC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)[Si](C(C)C)(C(C)C)C(C)C |
fairnmr500_039 | 39 | C10H15O4P-2 | CD3OD | [
{
"delta_ppm": 2.13,
"multiplicity": "br",
"j_hz": [],
"n_hydrogens": 3,
"range_min_ppm": 2.13,
"range_max_ppm": 2.13
},
{
"delta_ppm": 2.08,
"multiplicity": "br",
"j_hz": [],
"n_hydrogens": 6,
"range_min_ppm": 2.08,
"range_max_ppm": 2.08
},
{
"delta_ppm":... | [
{
"delta_ppm": 78
},
{
"delta_ppm": 44.7
},
{
"delta_ppm": 37.2
},
{
"delta_ppm": 32.5
}
] | O=P([O-])([O-])OC12CC3CC(CC(C3)C1)C2 | O=P([O-])([O-])OC12CC3CC(CC(C3)C1)C2 |
fairnmr500_040 | 40 | C17H17NO2 | CDCl3 | [
{
"delta_ppm": 8.9,
"multiplicity": "brs",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 8.9,
"range_max_ppm": 8.9
},
{
"delta_ppm": 8.37,
"multiplicity": "d",
"j_hz": [
8.4
],
"n_hydrogens": 2,
"range_min_ppm": 8.37,
"range_max_ppm": 8.37
},
{
... | [
{
"delta_ppm": 187
},
{
"delta_ppm": 159
},
{
"delta_ppm": 151.9
},
{
"delta_ppm": 134.9
},
{
"delta_ppm": 134.2
},
{
"delta_ppm": 131.8
},
{
"delta_ppm": 130.9
},
{
"delta_ppm": 129.7
},
{
"delta_ppm": 128.1
},
{
"delta_ppm": 119.9
},
... | CCc1ccc(C(=O)C(=O)Nc2ccc(C)cc2)cc1 | CCc1ccc(C(=O)C(=O)Nc2ccc(C)cc2)cc1 |
fairnmr500_041 | 41 | C18H17ClN2O2 | CDCl3 | [
{
"delta_ppm": 7.28,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 9,
"range_min_ppm": 7.28,
"range_max_ppm": 7.28
},
{
"delta_ppm": 4.62,
"multiplicity": "d",
"j_hz": [
1.9
],
"n_hydrogens": 2,
"range_min_ppm": 4.62,
"range_max_ppm": 4.62
},
{
... | [
{
"delta_ppm": 177.5
},
{
"delta_ppm": 174.7
},
{
"delta_ppm": 137.2
},
{
"delta_ppm": 135.4
},
{
"delta_ppm": 133.3
},
{
"delta_ppm": 129.6
},
{
"delta_ppm": 128.8
},
{
"delta_ppm": 128.8
},
{
"delta_ppm": 128.7
},
{
"delta_ppm": 128.1
}... | O=C1C[C@H](NCc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1 | c1ccc(CN2C(=O)[C@@H](NCc3ccc(Cl)cc3)CC2=O)cc1 |
fairnmr500_042 | 42 | C25H35O4P | CDCl3 | [
{
"delta_ppm": 7.33,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 4,
"range_min_ppm": 7.29,
"range_max_ppm": 7.37
},
{
"delta_ppm": 7.234999999999999,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 4,
"range_min_ppm": 7.2,
"range_max_ppm": 7.27
},
{
"d... | [
{
"delta_ppm": 150.9
},
{
"delta_ppm": 129.7
},
{
"delta_ppm": 125.2
},
{
"delta_ppm": 120.2
},
{
"delta_ppm": 81.2
},
{
"delta_ppm": 44.2
},
{
"delta_ppm": 37.6
},
{
"delta_ppm": 33.3
},
{
"delta_ppm": 33.2
},
{
"delta_ppm": 33.1
},
{
... | CC(C)CC(CCC1CCCCC1)OP(=O)(Oc1ccccc1)Oc1ccccc1 | CC(C)CC(CCC1CCCCC1)OP(Oc1ccccc1)(Oc1ccccc1)=O |
fairnmr500_043 | 43 | C8H9N3OS | CDCl3 | [
{
"delta_ppm": 7.6,
"multiplicity": "dd",
"j_hz": [
7.6,
1.6
],
"n_hydrogens": 2,
"range_min_ppm": 7.6,
"range_max_ppm": 7.6
},
{
"delta_ppm": 7.515000000000001,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 3,
"range_min_ppm": 7.49,
"range_max_p... | [
{
"delta_ppm": 142.8
},
{
"delta_ppm": 131.2
},
{
"delta_ppm": 129.3
},
{
"delta_ppm": 123.7
},
{
"delta_ppm": 55.8
},
{
"delta_ppm": 44.2
}
] | [N-]=[N+]=NCCS(=O)c1ccccc1 | N(CCS(=O)c1ccccc1)=[N+]=[N-] |
fairnmr500_044 | 44 | C19H21NO2 | CDCl3 | [
{
"delta_ppm": 10.63,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 10.63,
"range_max_ppm": 10.63
},
{
"delta_ppm": 8.51,
"multiplicity": "d",
"j_hz": [
8.8
],
"n_hydrogens": 1,
"range_min_ppm": 8.51,
"range_max_ppm": 8.51
},
{
... | [
{
"delta_ppm": 199.59
},
{
"delta_ppm": 168.93
},
{
"delta_ppm": 144.85
},
{
"delta_ppm": 138.61
},
{
"delta_ppm": 137.7
},
{
"delta_ppm": 132.44
},
{
"delta_ppm": 131.11
},
{
"delta_ppm": 130.12
},
{
"delta_ppm": 129.91
},
{
"delta_ppm": 1... | CC(=O)Nc1ccc(C(C)(C)C)cc1C(=O)c1ccccc1 | C(C)(C)(C)c1ccc(NC(C)=O)c(C(=O)c2ccccc2)c1 |
fairnmr500_045 | 45 | C10H11Br | CDCl3 | [
{
"delta_ppm": 7.35,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.34,
"range_max_ppm": 7.36
},
{
"delta_ppm": 7.18,
"multiplicity": "t",
"j_hz": [
7.5
],
"n_hydrogens": 1,
"range_min_ppm": 7.18,
"range_max_ppm": 7.18
},
{
... | [
{
"delta_ppm": 143.4
},
{
"delta_ppm": 131.5
},
{
"delta_ppm": 129.9
},
{
"delta_ppm": 129.1
},
{
"delta_ppm": 129
},
{
"delta_ppm": 127.2
},
{
"delta_ppm": 127.1
},
{
"delta_ppm": 122.4
},
{
"delta_ppm": 38.6
},
{
"delta_ppm": 17.9
}
] | C/C=C/Cc1cccc(Br)c1 | C/C=C/Cc1cccc(Br)c1 |
fairnmr500_046 | 46 | C19H24N2O5S2 | CDCl3 | [
{
"delta_ppm": 7.26,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.23,
"range_max_ppm": 7.29
},
{
"delta_ppm": 7.19,
"multiplicity": "dd",
"j_hz": [
5.1,
1.2
],
"n_hydrogens": 1,
"range_min_ppm": 7.19,
"range_max_ppm": 7.19
... | [
{
"delta_ppm": 165.5
},
{
"delta_ppm": 163
},
{
"delta_ppm": 160.6
},
{
"delta_ppm": 142.4
},
{
"delta_ppm": 139.1
},
{
"delta_ppm": 138.2
},
{
"delta_ppm": 136.8
},
{
"delta_ppm": 130
},
{
"delta_ppm": 129.6
},
{
"delta_ppm": 128.3
},
... | CCOC(=O)/C(=C/[C@@H](c1ccc(OC)cc1)c1cccs1)NS(=O)(=O)N(C)C | COC1C=CC([C@@H](C2SC=CC=2)/C=C(\NS(N(C)C)(=O)=O)/C(OCC)=O)=CC=1 |
fairnmr500_047 | 47 | C17H20OSe | CDCl3 | [
{
"delta_ppm": 7.48,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.46,
"range_max_ppm": 7.5
},
{
"delta_ppm": 7.34,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 4,
"range_min_ppm": 7.33,
"range_max_ppm": 7.35
},
{
"delta_ppm": 7.... | [
{
"delta_ppm": 142.6
},
{
"delta_ppm": 132.4
},
{
"delta_ppm": 131.2
},
{
"delta_ppm": 129.1
},
{
"delta_ppm": 128.6
},
{
"delta_ppm": 127.9
},
{
"delta_ppm": 126.7
},
{
"delta_ppm": 126.7
},
{
"delta_ppm": 78.9
},
{
"delta_ppm": 69.9
},
... | CC(C)O[C@@H](C[Se]c1ccccc1)c1ccccc1 | [Se](C[C@H](OC(C)C)c1ccccc1)c1ccccc1 |
fairnmr500_048 | 48 | C21H15NO2 | CDCl3 | [
{
"delta_ppm": 8.42,
"multiplicity": "dd",
"j_hz": [
4.3,
1.8
],
"n_hydrogens": 1,
"range_min_ppm": 8.42,
"range_max_ppm": 8.42
},
{
"delta_ppm": 8.13,
"multiplicity": "d",
"j_hz": [
7.9
],
"n_hydrogens": 1,
"range_min_ppm": 8.13,
"range_... | [
{
"delta_ppm": 167.62
},
{
"delta_ppm": 151.62
},
{
"delta_ppm": 146.89
},
{
"delta_ppm": 146.44
},
{
"delta_ppm": 140.57
},
{
"delta_ppm": 135.26
},
{
"delta_ppm": 134.92
},
{
"delta_ppm": 130.98
},
{
"delta_ppm": 128.83
},
{
"delta_ppm": ... | COC(=O)c1ccc(-c2cccc3ccc4cccnc4c23)cc1 | C(c1ccc(-c2cccc3ccc4cccnc4c23)cc1)(OC)=O |
fairnmr500_049 | 49 | C21H19F3N2O3S | CDCl3 | [
{
"delta_ppm": 8,
"multiplicity": "d",
"j_hz": [
8
],
"n_hydrogens": 1,
"range_min_ppm": 8,
"range_max_ppm": 8
},
{
"delta_ppm": 7.77,
"multiplicity": "d",
"j_hz": [
8.6
],
"n_hydrogens": 2,
"range_min_ppm": 7.77,
"range_max_ppm": 7.77
},
{... | [
{
"delta_ppm": 157.1
},
{
"delta_ppm": 145.1
},
{
"delta_ppm": 135.4
},
{
"delta_ppm": 135
},
{
"delta_ppm": 133.2
},
{
"delta_ppm": 130
},
{
"delta_ppm": 128.4
},
{
"delta_ppm": 126.8
},
{
"delta_ppm": 124.9
},
{
"delta_ppm": 124.5
},
... | C/C(=C\CNC(=O)C(F)(F)F)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 | Cc1ccc(S(=O)(=O)n2cc(/C(C)=C/CNC(=O)C(F)(F)F)c3c2cccc3)cc1 |
fairnmr500_050 | 50 | C16H11Cl3N2O2 | CDCl3 | [
{
"delta_ppm": 8.16,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 8.14,
"range_max_ppm": 8.18
},
{
"delta_ppm": 7.83,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.81,
"range_max_ppm": 7.85
},
{
"delta_ppm": 7... | [
{
"delta_ppm": 154
},
{
"delta_ppm": 149
},
{
"delta_ppm": 142.8
},
{
"delta_ppm": 133.1
},
{
"delta_ppm": 131.4
},
{
"delta_ppm": 130.1
},
{
"delta_ppm": 129.4
},
{
"delta_ppm": 128.1
},
{
"delta_ppm": 125.7
},
{
"delta_ppm": 125.3
},
... | O=C(OCC(Cl)(Cl)Cl)n1c(-c2ccccc2)nc2ccccc21 | C1(C=CC=CC=1)C1N(C(OCC(Cl)(Cl)Cl)=O)C2C(=CC=CC=2)N=1 |
fairnmr500_051 | 51 | C5H10OS | CDCl3 | [
{
"delta_ppm": 5.795,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 5.75,
"range_max_ppm": 5.84
},
{
"delta_ppm": 5.115,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 5.1,
"range_max_ppm": 5.13
},
{
"delta_ppm": ... | [
{
"delta_ppm": 134.1
},
{
"delta_ppm": 117.5
},
{
"delta_ppm": 60.2
},
{
"delta_ppm": 34.2
},
{
"delta_ppm": 33.7
}
] | C=CCSCCO | C=CCSCCO |
fairnmr500_052 | 52 | C18H13NO3 | CDCl3 | [
{
"delta_ppm": 11.19,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 11.19,
"range_max_ppm": 11.19
},
{
"delta_ppm": 8.15,
"multiplicity": "dd",
"j_hz": [
8.4,
1.6
],
"n_hydrogens": 1,
"range_min_ppm": 8.15,
"range_max_ppm": 8.... | [
{
"delta_ppm": 152.8
},
{
"delta_ppm": 141
},
{
"delta_ppm": 140.5
},
{
"delta_ppm": 138.2
},
{
"delta_ppm": 134.7
},
{
"delta_ppm": 134.2
},
{
"delta_ppm": 132.6
},
{
"delta_ppm": 129.7
},
{
"delta_ppm": 128.8
},
{
"delta_ppm": 127.5
},
... | O=[N+]([O-])c1cccc(-c2ccc(-c3ccccc3)cc2)c1O | c1([N+](=O)[O-])cccc(-c2ccc(-c3ccccc3)cc2)c1O |
fairnmr500_053 | 53 | C23H18N2OS | CDCl3 | [
{
"delta_ppm": 7.95,
"multiplicity": "dd",
"j_hz": [
8.6,
2.2
],
"n_hydrogens": 2,
"range_min_ppm": 7.95,
"range_max_ppm": 7.95
},
{
"delta_ppm": 7.859999999999999,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 6,
"range_min_ppm": 7.81,
"range_ma... | [
{
"delta_ppm": 195.8
},
{
"delta_ppm": 153
},
{
"delta_ppm": 142.9
},
{
"delta_ppm": 139.6
},
{
"delta_ppm": 137.5
},
{
"delta_ppm": 136.3
},
{
"delta_ppm": 132.8
},
{
"delta_ppm": 132.5
},
{
"delta_ppm": 131.2
},
{
"delta_ppm": 130.2
},
... | CSc1cc(-c2ccccc2)nn1-c1ccc(C(=O)c2ccccc2)cc1 | c1(C(=O)c2ccc(-n3nc(-c4ccccc4)cc3SC)cc2)ccccc1 |
fairnmr500_054 | 54 | C19H22BrNO3 | CDCl3 | [
{
"delta_ppm": 7.33,
"multiplicity": "d",
"j_hz": [
1.9
],
"n_hydrogens": 1,
"range_min_ppm": 7.33,
"range_max_ppm": 7.33
},
{
"delta_ppm": 7.16,
"multiplicity": "dd",
"j_hz": [
8.3,
1.9
],
"n_hydrogens": 1,
"range_min_ppm": 7.16,
"range_... | [
{
"delta_ppm": 160.8
},
{
"delta_ppm": 149.94
},
{
"delta_ppm": 146.16
},
{
"delta_ppm": 137.03
},
{
"delta_ppm": 130.6
},
{
"delta_ppm": 127.04
},
{
"delta_ppm": 124.49
},
{
"delta_ppm": 121.75
},
{
"delta_ppm": 104.79
},
{
"delta_ppm": 99... | COc1cc(OC)cc(C(O)c2ccc(Br)cc2N2CCCC2)c1 | O(C)c1cc(OC)cc(C(O)c2ccc(Br)cc2N2CCCC2)c1 |
fairnmr500_055 | 55 | C19H22N2O | CDCl3 | [
{
"delta_ppm": 7.305,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 3,
"range_min_ppm": 7.28,
"range_max_ppm": 7.33
},
{
"delta_ppm": 7.21,
"multiplicity": "d",
"j_hz": [
7
],
"n_hydrogens": 2,
"range_min_ppm": 7.21,
"range_max_ppm": 7.21
},
{
... | [
{
"delta_ppm": 170.2
},
{
"delta_ppm": 145.8
},
{
"delta_ppm": 139.5
},
{
"delta_ppm": 137.7
},
{
"delta_ppm": 129.5
},
{
"delta_ppm": 128.7
},
{
"delta_ppm": 128.3
},
{
"delta_ppm": 127.4
},
{
"delta_ppm": 119.5
},
{
"delta_ppm": 114.5
}... | Cc1cccc(NC2CCCC(=O)N2Cc2ccccc2)c1 | Cc1cccc(NC2CCCC(=O)N2Cc2ccccc2)c1 |
fairnmr500_056 | 56 | C17H19BO3S | CDCl3 | [
{
"delta_ppm": 7.77,
"multiplicity": "d",
"j_hz": [
7.5
],
"n_hydrogens": 2,
"range_min_ppm": 7.77,
"range_max_ppm": 7.77
},
{
"delta_ppm": 7.57,
"multiplicity": "d",
"j_hz": [
3.6
],
"n_hydrogens": 1,
"range_min_ppm": 7.57,
"range_max_ppm": 7.... | [
{
"delta_ppm": 188
},
{
"delta_ppm": 147.1
},
{
"delta_ppm": 138.3
},
{
"delta_ppm": 135.2
},
{
"delta_ppm": 134.8
},
{
"delta_ppm": 132.1
},
{
"delta_ppm": 129.1
},
{
"delta_ppm": 128.2
},
{
"delta_ppm": 71.8
},
{
"delta_ppm": 65.5
},
... | CC1CC(C)(C)OB(c2ccc(C(=O)c3ccccc3)s2)O1 | CC1CC(C)(C)OB(c2ccc(C(=O)c3ccccc3)s2)O1 |
fairnmr500_057 | 57 | C13H8Cl2N2 | CDCl3 | [
{
"delta_ppm": 8.14,
"multiplicity": "d",
"j_hz": [
6.8
],
"n_hydrogens": 1,
"range_min_ppm": 8.14,
"range_max_ppm": 8.14
},
{
"delta_ppm": 7.68,
"multiplicity": "d",
"j_hz": [
9.2
],
"n_hydrogens": 1,
"range_min_ppm": 7.68,
"range_max_ppm": 7.... | [
{
"delta_ppm": 143.76
},
{
"delta_ppm": 139.44
},
{
"delta_ppm": 133.95
},
{
"delta_ppm": 132.46
},
{
"delta_ppm": 131.79
},
{
"delta_ppm": 130.09
},
{
"delta_ppm": 130.05
},
{
"delta_ppm": 126.75
},
{
"delta_ppm": 124.93
},
{
"delta_ppm": ... | Clc1ccccc1-c1nc2ccccn2c1Cl | Clc1ccccc1-c1nc2ccccn2c1Cl |
fairnmr500_058 | 58 | C24H16F6N2O | CDCl3 | [
{
"delta_ppm": 7.595000000000001,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.57,
"range_max_ppm": 7.62
},
{
"delta_ppm": 7.545,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.52,
"range_max_ppm": 7.57
},
{
... | [
{
"delta_ppm": 149.1
},
{
"delta_ppm": 144.9
},
{
"delta_ppm": 143.5
},
{
"delta_ppm": 139.8
},
{
"delta_ppm": 139.4
},
{
"delta_ppm": 138.9
},
{
"delta_ppm": 138.7
},
{
"delta_ppm": 129.6
},
{
"delta_ppm": 128.9
},
{
"delta_ppm": 128.6
}... | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1 | O(c1ccc(-c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)cc1)C(F)(F)F |
fairnmr500_059 | 59 | C28H28N4O6S | CDCl3 | [
{
"delta_ppm": 7.86,
"multiplicity": "d",
"j_hz": [
8.2
],
"n_hydrogens": 1,
"range_min_ppm": 7.86,
"range_max_ppm": 7.86
},
{
"delta_ppm": 7.470000000000001,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.45,
"range_max_ppm": 7.49... | [
{
"delta_ppm": 160.7
},
{
"delta_ppm": 146.3
},
{
"delta_ppm": 143.9
},
{
"delta_ppm": 134.6
},
{
"delta_ppm": 134.5
},
{
"delta_ppm": 132.1
},
{
"delta_ppm": 128.9
},
{
"delta_ppm": 128.6
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 127.9
}... | CCOC(=O)C1(C(=O)OCC)N2C=Cc3ccccc3C2=C(CCc2cn(Cc3ccccc3)nn2)S1(=O)=O | n1(Cc2ccccc2)cc(CCC2=C3c4ccccc4C=CN3C(C(=O)OCC)(C(=O)OCC)S2(=O)=O)nn1 |
fairnmr500_060 | 60 | C11H11FO2 | CDCl3 | [
{
"delta_ppm": 9.9,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 9.9,
"range_max_ppm": 9.9
},
{
"delta_ppm": 7.475,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.43,
"range_max_ppm": 7.52
},
{
"delta_ppm": 7.2... | [
{
"delta_ppm": 190.6
},
{
"delta_ppm": 158.4
},
{
"delta_ppm": 155
},
{
"delta_ppm": 147.7
},
{
"delta_ppm": 139.7
},
{
"delta_ppm": 133.2
},
{
"delta_ppm": 125.3
},
{
"delta_ppm": 116.6
},
{
"delta_ppm": 113.7
},
{
"delta_ppm": 72.8
},
... | C=C(C)COc1cc(C=O)ccc1F | C=C(C)COc1cc(C=O)ccc1F |
fairnmr500_061 | 61 | C11H13FO2 | not_known | [
{
"delta_ppm": 7.34,
"multiplicity": "d",
"j_hz": [
9
],
"n_hydrogens": 2,
"range_min_ppm": 7.34,
"range_max_ppm": 7.34
},
{
"delta_ppm": 6.9,
"multiplicity": "d",
"j_hz": [
5.7
],
"n_hydrogens": 2,
"range_min_ppm": 6.9,
"range_max_ppm": 6.9
... | [
{
"delta_ppm": 207.5
},
{
"delta_ppm": 159.6
},
{
"delta_ppm": 131
},
{
"delta_ppm": 129.6
},
{
"delta_ppm": 125.6
},
{
"delta_ppm": 125.5
},
{
"delta_ppm": 113.9
},
{
"delta_ppm": 100.4
},
{
"delta_ppm": 55.3
},
{
"delta_ppm": 24.2
},
... | COc1ccc(C(C)(F)C(C)=O)cc1 | COc1ccc(C(C)(F)C(C)=O)cc1 |
fairnmr500_062 | 62 | C20H19O2P | CDCl3 | [
{
"delta_ppm": 7.75,
"multiplicity": "ddd",
"j_hz": [
13.4,
7.6,
1.8
],
"n_hydrogens": 1,
"range_min_ppm": 7.75,
"range_max_ppm": 7.75
},
{
"delta_ppm": 7.68,
"multiplicity": "ddd",
"j_hz": [
12.5,
8.2,
1.3
],
"n_hydrogens": 2,
... | [
{
"delta_ppm": 161.01
},
{
"delta_ppm": 141.96
},
{
"delta_ppm": 135.08
},
{
"delta_ppm": 134.28
},
{
"delta_ppm": 133.67
},
{
"delta_ppm": 132.01
},
{
"delta_ppm": 131.88
},
{
"delta_ppm": 131.44
},
{
"delta_ppm": 129.85
},
{
"delta_ppm": ... | COc1ccccc1[P@@](=O)(c1ccccc1)c1ccc(C)cc1 | COc1ccccc1[P@@](=O)(c1ccccc1)c1ccc(C)cc1 |
fairnmr500_063 | 63 | C9H5IO4 | CD3COCD3 | [
{
"delta_ppm": 12.35,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 12.35,
"range_max_ppm": 12.35
},
{
"delta_ppm": 9.85,
"multiplicity": "brs",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 9.85,
"range_max_ppm": 9.85
},
{
"delta_pp... | [
{
"delta_ppm": 178.4
},
{
"delta_ppm": 165.31
},
{
"delta_ppm": 162.86
},
{
"delta_ppm": 160.1
},
{
"delta_ppm": 158.93
},
{
"delta_ppm": 104.48
},
{
"delta_ppm": 100.27
},
{
"delta_ppm": 94.74
},
{
"delta_ppm": 83.38
}
] | O=c1c(I)coc2cc(O)cc(O)c12 | O=c1c(I)coc2cc(O)cc(O)c12 |
fairnmr500_064 | 64 | C19H18N2 | CDCl3 | [
{
"delta_ppm": 7.67,
"multiplicity": "dt",
"j_hz": [
7.8,
1
],
"n_hydrogens": 1,
"range_min_ppm": 7.67,
"range_max_ppm": 7.67
},
{
"delta_ppm": 7.51,
"multiplicity": "dt",
"j_hz": [
1.8,
0.9
],
"n_hydrogens": 1,
"range_min_ppm": 7.51,
... | [
{
"delta_ppm": 137.9
},
{
"delta_ppm": 135.3
},
{
"delta_ppm": 129.6
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 128.3
},
{
"delta_ppm": 127.9
},
{
"delta_ppm": 123.9
},
{
"delta_ppm": 120.9
},
{
"delta_ppm": 120
},
{
"delta_ppm": 119.9
},
... | Cc1ccc2c(c1)c(-c1cc3ccccc3n1C)cn2C | Cc1ccc2c(c1)c(-c1cc3ccccc3n1C)cn2C |
fairnmr500_065 | 65 | C8H9FN2OS | CDCl3 | [
{
"delta_ppm": 7.48,
"multiplicity": "d",
"j_hz": [
4.7
],
"n_hydrogens": 1,
"range_min_ppm": 7.48,
"range_max_ppm": 7.48
},
{
"delta_ppm": 7.47,
"multiplicity": "d",
"j_hz": [
3.8
],
"n_hydrogens": 1,
"range_min_ppm": 7.47,
"range_max_ppm": 7.... | [
{
"delta_ppm": 220.95
},
{
"delta_ppm": 150.26
},
{
"delta_ppm": 128.38
},
{
"delta_ppm": 126.74
},
{
"delta_ppm": 116.17
},
{
"delta_ppm": 114.49
},
{
"delta_ppm": 59.36
},
{
"delta_ppm": 43.79
}
] | COC(=S)C/C=C\n1cc(F)cn1 | COC(=S)C/C=C\n1cc(F)cn1 |
fairnmr500_066 | 66 | C15H13NO2S | CDCl3 | [
{
"delta_ppm": 8.66,
"multiplicity": "d",
"j_hz": [
8
],
"n_hydrogens": 1,
"range_min_ppm": 8.66,
"range_max_ppm": 8.66
},
{
"delta_ppm": 8.59,
"multiplicity": "d",
"j_hz": [
9
],
"n_hydrogens": 1,
"range_min_ppm": 8.59,
"range_max_ppm": 8.59
... | [
{
"delta_ppm": 150.3
},
{
"delta_ppm": 143.2
},
{
"delta_ppm": 133.3
},
{
"delta_ppm": 131.2
},
{
"delta_ppm": 129.9
},
{
"delta_ppm": 129
},
{
"delta_ppm": 127.9
},
{
"delta_ppm": 126.9
},
{
"delta_ppm": 125.4
},
{
"delta_ppm": 124.3
},
... | CS(=O)(=O)Cc1nc2ccccc2c2ccccc12 | CS(=O)(=O)Cc1nc2ccccc2c2ccccc12 |
fairnmr500_067 | 67 | C14H12F5NO2 | CDCl3 | [
{
"delta_ppm": 7.07,
"multiplicity": "dd",
"j_hz": [
16,
11
],
"n_hydrogens": 1,
"range_min_ppm": 7.07,
"range_max_ppm": 7.07
},
{
"delta_ppm": 6.44,
"multiplicity": "d",
"j_hz": [
16
],
"n_hydrogens": 1,
"range_min_ppm": 6.44,
"range_max... | [
{
"delta_ppm": 145.65
},
{
"delta_ppm": 143.63
},
{
"delta_ppm": 140.77
},
{
"delta_ppm": 138.78
},
{
"delta_ppm": 136.7
},
{
"delta_ppm": 133.52
},
{
"delta_ppm": 128.99
},
{
"delta_ppm": 116.61
},
{
"delta_ppm": 112.19
},
{
"delta_ppm": 6... | CON(C)C(=O)/C(C)=C\C=C\c1c(F)c(F)c(F)c(F)c1F | N(C)(OC)C(=O)/C(C)=C\C=C\c1c(F)c(F)c(F)c(F)c1F |
fairnmr500_068 | 68 | C26H31NO2 | CDCl3 | [
{
"delta_ppm": 8.43,
"multiplicity": "d",
"j_hz": [
5.4
],
"n_hydrogens": 1,
"range_min_ppm": 8.43,
"range_max_ppm": 8.43
},
{
"delta_ppm": 8.15,
"multiplicity": "d",
"j_hz": [
9
],
"n_hydrogens": 1,
"range_min_ppm": 8.15,
"range_max_ppm": 8.15... | [
{
"delta_ppm": 166.5
},
{
"delta_ppm": 161.4
},
{
"delta_ppm": 141.7
},
{
"delta_ppm": 136.2
},
{
"delta_ppm": 132.6
},
{
"delta_ppm": 130.4
},
{
"delta_ppm": 129.6
},
{
"delta_ppm": 129.4
},
{
"delta_ppm": 128.2
},
{
"delta_ppm": 127.4
}... | CCCCC[C@H](CCCOC(=O)c1ccccc1)Cc1nccc2ccccc12 | C(CCCC)[C@H](CCCOC(=O)c1ccccc1)Cc1nccc2ccccc12 |
fairnmr500_069 | 69 | C26H24N2O4 | CDCl3 | [
{
"delta_ppm": 9.86,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 9.86,
"range_max_ppm": 9.86
},
{
"delta_ppm": 8.08,
"multiplicity": "d",
"j_hz": [
8.1
],
"n_hydrogens": 1,
"range_min_ppm": 8.08,
"range_max_ppm": 8.08
},
{
... | [
{
"delta_ppm": 190.8
},
{
"delta_ppm": 155.3
},
{
"delta_ppm": 153.9
},
{
"delta_ppm": 149.9
},
{
"delta_ppm": 146.5
},
{
"delta_ppm": 139.8
},
{
"delta_ppm": 139.7
},
{
"delta_ppm": 139
},
{
"delta_ppm": 133.3
},
{
"delta_ppm": 130.2
},
... | COc1cc(C=O)ccc1OCCCn1c(=O)c(-c2ccc(C)cc2)nc2ccccc21 | C(c1ccc(OCCCn2c(=O)c(-c3ccc(C)cc3)nc3ccccc23)c(OC)c1)=O |
fairnmr500_070 | 70 | C16H17NO2 | CDCl3 | [
{
"delta_ppm": 7.205,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 5,
"range_min_ppm": 7.12,
"range_max_ppm": 7.29
},
{
"delta_ppm": 5.77,
"multiplicity": "ddt",
"j_hz": [
16.4,
10.9,
5.6
],
"n_hydrogens": 1,
"range_min_ppm": 5.77,
"range_... | [
{
"delta_ppm": 166.5
},
{
"delta_ppm": 138
},
{
"delta_ppm": 134.3
},
{
"delta_ppm": 130.7
},
{
"delta_ppm": 130.3
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 127.9
},
{
"delta_ppm": 119.5
},
{
"delta_ppm": 117.7
},
{
"delta_ppm": 116.9
},
... | C=CCOC(=O)C(C#N)(Cc1ccccc1)C(=C)C | c1(CC(C#N)(C(=C)C)C(=O)OCC=C)ccccc1 |
fairnmr500_071 | 71 | C19H26O2 | CDCl3 | [
{
"delta_ppm": 7.04,
"multiplicity": "d",
"j_hz": [
8.3
],
"n_hydrogens": 2,
"range_min_ppm": 7.04,
"range_max_ppm": 7.04
},
{
"delta_ppm": 6.76,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 6.71,
"range_max_ppm": 6.81
},
{
... | [
{
"delta_ppm": 154
},
{
"delta_ppm": 133.6
},
{
"delta_ppm": 129.6
},
{
"delta_ppm": 115.2
},
{
"delta_ppm": 85.6
},
{
"delta_ppm": 82.5
},
{
"delta_ppm": 77.8
},
{
"delta_ppm": 50.9
},
{
"delta_ppm": 39.8
},
{
"delta_ppm": 33.9
},
{
... | COC1(C#CCCCc2ccc(O)cc2)CCCCCC1 | O(C1(C#CCCCc2ccc(O)cc2)CCCCCC1)C |
fairnmr500_072 | 72 | C26H22O5 | CDCl3 | [
{
"delta_ppm": 7.54,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.51,
"range_max_ppm": 7.57
},
{
"delta_ppm": 7.390000000000001,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 8,
"range_min_ppm": 7.28,
"range_max_ppm": 7.5
},
{
"d... | [
{
"delta_ppm": 199.6
},
{
"delta_ppm": 175.8
},
{
"delta_ppm": 156.6
},
{
"delta_ppm": 150.2
},
{
"delta_ppm": 148.21
},
{
"delta_ppm": 143.7
},
{
"delta_ppm": 143.6
},
{
"delta_ppm": 128.9
},
{
"delta_ppm": 128.7
},
{
"delta_ppm": 128.2
... | COc1cc2c(cc1OC)C(=O)C1(C2)CC(c2ccccc2)(c2ccccc2)OC1=O | COc1cc2c(cc1OC)C(=O)C1(C2)CC(c2ccccc2)(c2ccccc2)OC1=O |
fairnmr500_073 | 73 | C12H17NO3 | CDCl3 | [
{
"delta_ppm": 7.42,
"multiplicity": "d",
"j_hz": [
8.9
],
"n_hydrogens": 2,
"range_min_ppm": 7.42,
"range_max_ppm": 7.42
},
{
"delta_ppm": 6.87,
"multiplicity": "d",
"j_hz": [
8.9
],
"n_hydrogens": 2,
"range_min_ppm": 6.87,
"range_max_ppm": 6.... | [
{
"delta_ppm": 176.2
},
{
"delta_ppm": 158.9
},
{
"delta_ppm": 134.6
},
{
"delta_ppm": 126.9
},
{
"delta_ppm": 113.8
},
{
"delta_ppm": 63.9
},
{
"delta_ppm": 55.4
},
{
"delta_ppm": 52.7
},
{
"delta_ppm": 32.6
},
{
"delta_ppm": 8.6
}
] | CCC(N)(C(=O)OC)c1ccc(OC)cc1 | c1(OC)ccc(C(N)(CC)C(=O)OC)cc1 |
fairnmr500_074 | 74 | C16H12F3NO | CDCl3 | [
{
"delta_ppm": 8.235,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 3,
"range_min_ppm": 8.16,
"range_max_ppm": 8.31
},
{
"delta_ppm": 7.654999999999999,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.59,
"range_max_ppm": 7.72
},
{
... | [
{
"delta_ppm": 159.21
},
{
"delta_ppm": 144.6
},
{
"delta_ppm": 138.01
},
{
"delta_ppm": 135.63
},
{
"delta_ppm": 135.05
},
{
"delta_ppm": 132.99
},
{
"delta_ppm": 132.75
},
{
"delta_ppm": 127.71
},
{
"delta_ppm": 127.39
},
{
"delta_ppm": 1... | COc1ccc2nc(C(F)(F)F)c3cccc(C)c3c2c1 | C(F)(F)(F)c1nc2ccc(OC)cc2c2c(C)cccc12 |
fairnmr500_075 | 75 | C11H14BrNO3 | CDCl3 | [
{
"delta_ppm": 7.39,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.39,
"range_max_ppm": 7.39
},
{
"delta_ppm": 7.06,
"multiplicity": "dd",
"j_hz": [
8,
1.7
],
"n_hydrogens": 1,
"range_min_ppm": 7.06,
"range_max_ppm": 7.06
... | [
{
"delta_ppm": 153.8
},
{
"delta_ppm": 149.9
},
{
"delta_ppm": 137.8
},
{
"delta_ppm": 127
},
{
"delta_ppm": 124.3
},
{
"delta_ppm": 118
},
{
"delta_ppm": 116.4
},
{
"delta_ppm": 42.6
},
{
"delta_ppm": 42.3
},
{
"delta_ppm": 14
},
{
... | CCN(CC)C(=O)Oc1c(O)cccc1Br | CCN(CC)C(=O)Oc1c(O)cccc1Br |
fairnmr500_076 | 76 | C16H12ClNO | CDCl3 | [
{
"delta_ppm": 8.184999999999999,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 8.17,
"range_max_ppm": 8.2
},
{
"delta_ppm": 7.525,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.5,
"range_max_ppm": 7.55
},
{
"d... | [
{
"delta_ppm": 157
},
{
"delta_ppm": 140.7
},
{
"delta_ppm": 133.1
},
{
"delta_ppm": 132.1
},
{
"delta_ppm": 131.8
},
{
"delta_ppm": 130.3
},
{
"delta_ppm": 129.7
},
{
"delta_ppm": 128.3
},
{
"delta_ppm": 128.1
},
{
"delta_ppm": 127
},
... | C=C[C@@H]1OC(c2ccccc2)=Nc2cccc(Cl)c21 | C=C[C@@H]1OC(c2ccccc2)=Nc2cccc(Cl)c21 |
fairnmr500_077 | 77 | C13H14ClNO2 | CDCl3 | [
{
"delta_ppm": 8,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 8,
"range_max_ppm": 8
},
{
"delta_ppm": 7.87,
"multiplicity": "d",
"j_hz": [
7.7
],
"n_hydrogens": 1,
"range_min_ppm": 7.87,
"range_max_ppm": 7.87
},
{
"delta_p... | [
{
"delta_ppm": 178.46
},
{
"delta_ppm": 160.38
},
{
"delta_ppm": 135.04
},
{
"delta_ppm": 132.71
},
{
"delta_ppm": 130.12
},
{
"delta_ppm": 127.9
},
{
"delta_ppm": 127.78
},
{
"delta_ppm": 125.98
},
{
"delta_ppm": 64.01
},
{
"delta_ppm": 40... | CC(C)CC1N=C(c2cccc(Cl)c2)OC1=O | CC(C)CC1N=C(c2cccc(Cl)c2)OC1=O |
fairnmr500_078 | 78 | C17H21NO5 | CDCl3 | [
{
"delta_ppm": 7.98,
"multiplicity": "d",
"j_hz": [
8.8
],
"n_hydrogens": 1,
"range_min_ppm": 7.98,
"range_max_ppm": 7.98
},
{
"delta_ppm": 6.82,
"multiplicity": "dd",
"j_hz": [
9,
2.2
],
"n_hydrogens": 1,
"range_min_ppm": 6.82,
"range_ma... | [
{
"delta_ppm": 194.5
},
{
"delta_ppm": 171.6
},
{
"delta_ppm": 170.3
},
{
"delta_ppm": 164.2
},
{
"delta_ppm": 146.1
},
{
"delta_ppm": 130.5
},
{
"delta_ppm": 125.2
},
{
"delta_ppm": 113.9
},
{
"delta_ppm": 112.5
},
{
"delta_ppm": 61.8
},... | CCOC(=O)C1(CC(C)=O)CCc2cc(OC)ccc2C(=O)N1 | CCOC(=O)C1(CC(C)=O)CCc2cc(OC)ccc2C(=O)N1 |
fairnmr500_079 | 79 | C13H12N4 | DMSO-d6 | [
{
"delta_ppm": 8.06,
"multiplicity": "d",
"j_hz": [
7.3
],
"n_hydrogens": 2,
"range_min_ppm": 8.06,
"range_max_ppm": 8.06
},
{
"delta_ppm": 8.05,
"multiplicity": "brs",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 8.05,
"range_max_ppm": 8.05
},
{
... | [
{
"delta_ppm": 164.8
},
{
"delta_ppm": 150.7
},
{
"delta_ppm": 133.1
},
{
"delta_ppm": 131.6
},
{
"delta_ppm": 128.9
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 128.3
},
{
"delta_ppm": 127.5
},
{
"delta_ppm": 122.4
}
] | N=C(N/N=N/c1ccccc1)c1ccccc1 | N=C(N/N=N/c1ccccc1)c1ccccc1 |
fairnmr500_080 | 80 | C28H33O2P | CDCl3 | [
{
"delta_ppm": 7.965,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.93,
"range_max_ppm": 8
},
{
"delta_ppm": 7.335,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.3,
"range_max_ppm": 7.37
},
{
"delta_ppm": 7,
... | [
{
"delta_ppm": 166.75
},
{
"delta_ppm": 144.68
},
{
"delta_ppm": 138.2
},
{
"delta_ppm": 136.05
},
{
"delta_ppm": 133.25
},
{
"delta_ppm": 131.81
},
{
"delta_ppm": 131.06
},
{
"delta_ppm": 130.21
},
{
"delta_ppm": 129.25
},
{
"delta_ppm": 6... | Cc1cc(C)cc(P(c2ccc(C(=O)OCCC(C)C)cc2)c2cc(C)cc(C)c2)c1 | Cc1cc(C)cc(P(c2ccc(C(=O)OCCC(C)C)cc2)c2cc(C)cc(C)c2)c1 |
fairnmr500_081 | 81 | C20H16BrN | CDCl3 | [
{
"delta_ppm": 8.77,
"multiplicity": "ddd",
"j_hz": [
4.8,
1.7,
0.9
],
"n_hydrogens": 1,
"range_min_ppm": 8.77,
"range_max_ppm": 8.77
},
{
"delta_ppm": 7.77,
"multiplicity": "td",
"j_hz": [
7.7,
1.8
],
"n_hydrogens": 1,
"range_min... | [
{
"delta_ppm": 158.9
},
{
"delta_ppm": 149.5
},
{
"delta_ppm": 139.6
},
{
"delta_ppm": 137.9
},
{
"delta_ppm": 136.7
},
{
"delta_ppm": 136
},
{
"delta_ppm": 132.6
},
{
"delta_ppm": 131.7
},
{
"delta_ppm": 130.9
},
{
"delta_ppm": 129.6
},
... | Cc1ccc(/C=C/c2ccc(Br)cc2)c(-c2ccccn2)c1 | Cc1ccc(/C=C/c2ccc(Br)cc2)c(-c2ccccn2)c1 |
fairnmr500_082 | 82 | C14H12Cl2N2O2 | DMSO-d6 | [
{
"delta_ppm": 8.55,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 8.55,
"range_max_ppm": 8.55
},
{
"delta_ppm": 8.46,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 8.46,
"range_max_ppm": 8.46
},
{
"delta_ppm": 7... | [
{
"delta_ppm": 166.1
},
{
"delta_ppm": 153.2
},
{
"delta_ppm": 151.8
},
{
"delta_ppm": 134.7
},
{
"delta_ppm": 131.2
},
{
"delta_ppm": 118.9
},
{
"delta_ppm": 116.9
},
{
"delta_ppm": 110.7
},
{
"delta_ppm": 109.7
},
{
"delta_ppm": 51.4
}
... | COC(=O)c1ccc(NNc2cc(Cl)cc(Cl)c2)cc1 | C(=O)(OC)C1C=CC(NNC2C=C(Cl)C=C(Cl)C=2)=CC=1 |
fairnmr500_083 | 83 | C11H8I2O2 | CDCl3 | [
{
"delta_ppm": 7.22,
"multiplicity": "d",
"j_hz": [
8
],
"n_hydrogens": 2,
"range_min_ppm": 7.22,
"range_max_ppm": 7.22
},
{
"delta_ppm": 7.12,
"multiplicity": "d",
"j_hz": [
8
],
"n_hydrogens": 2,
"range_min_ppm": 7.12,
"range_max_ppm": 7.12
... | [
{
"delta_ppm": 168.8
},
{
"delta_ppm": 140.4
},
{
"delta_ppm": 136.1
},
{
"delta_ppm": 129.7
},
{
"delta_ppm": 129.6
},
{
"delta_ppm": 127.4
},
{
"delta_ppm": 99.3
},
{
"delta_ppm": 91.6
},
{
"delta_ppm": 21.3
}
] | Cc1ccc(C2OC(=O)C(I)=C2I)cc1 | Cc1ccc(C2OC(=O)C(I)=C2I)cc1 |
fairnmr500_084 | 84 | C18H14N2O | CDCl3 | [
{
"delta_ppm": 8.54,
"multiplicity": "d",
"j_hz": [
8.4
],
"n_hydrogens": 1,
"range_min_ppm": 8.54,
"range_max_ppm": 8.54
},
{
"delta_ppm": 7.8,
"multiplicity": "d",
"j_hz": [
7.8
],
"n_hydrogens": 1,
"range_min_ppm": 7.8,
"range_max_ppm": 7.8
... | [
{
"delta_ppm": 162.4
},
{
"delta_ppm": 137.5
},
{
"delta_ppm": 137.1
},
{
"delta_ppm": 136.6
},
{
"delta_ppm": 133.9
},
{
"delta_ppm": 133
},
{
"delta_ppm": 132.44
},
{
"delta_ppm": 132.42
},
{
"delta_ppm": 130.1
},
{
"delta_ppm": 128.2
}... | Cc1c(-c2cccc(C#N)c2)n(C)c(=O)c2ccccc12 | Cc1c(-c2cccc(C#N)c2)n(C)c(=O)c2ccccc12 |
fairnmr500_085 | 85 | C30H35NO2 | CDCl3 | [
{
"delta_ppm": 8.309999999999999,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 8.28,
"range_max_ppm": 8.34
},
{
"delta_ppm": 7.9399999999999995,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.91,
"range_max_ppm": 7.97
... | [
{
"delta_ppm": 164
},
{
"delta_ppm": 147.6
},
{
"delta_ppm": 144.8
},
{
"delta_ppm": 139.3
},
{
"delta_ppm": 138.6
},
{
"delta_ppm": 135.8
},
{
"delta_ppm": 135.4
},
{
"delta_ppm": 132.9
},
{
"delta_ppm": 130.7
},
{
"delta_ppm": 130.5
},
... | C=CCc1c(OC(=O)c2ccc(N(CCC)CCC)cc2)ccc(C)c1Cc1ccccc1 | c1(Cc2ccccc2)c(C)ccc(OC(=O)c2ccc(N(CCC)CCC)cc2)c1CC=C |
fairnmr500_086 | 86 | C16H16N2O | CDCl3 | [
{
"delta_ppm": 8.48,
"multiplicity": "d",
"j_hz": [
5
],
"n_hydrogens": 1,
"range_min_ppm": 8.48,
"range_max_ppm": 8.48
},
{
"delta_ppm": 7.59,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 3,
"range_min_ppm": 7.56,
"range_max_ppm": 7.62
},
{
"... | [
{
"delta_ppm": 157.3
},
{
"delta_ppm": 156.8
},
{
"delta_ppm": 148.8
},
{
"delta_ppm": 136.3
},
{
"delta_ppm": 130
},
{
"delta_ppm": 129.7
},
{
"delta_ppm": 128.5
},
{
"delta_ppm": 126.4
},
{
"delta_ppm": 125.3
},
{
"delta_ppm": 121.7
},
... | C[C@@]1(Cc2ccccn2)CC(c2ccccc2)=NO1 | c1(C2=NO[C@](C)(Cc3ccccn3)C2)ccccc1 |
fairnmr500_087 | 87 | C22H21N3O2 | CDCl3 | [
{
"delta_ppm": 8.21,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 8.17,
"range_max_ppm": 8.25
},
{
"delta_ppm": 7.415,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.4,
"range_max_ppm": 7.43
},
{
"delta_ppm": 7... | [
{
"delta_ppm": 147.9
},
{
"delta_ppm": 146.9
},
{
"delta_ppm": 136.1
},
{
"delta_ppm": 135
},
{
"delta_ppm": 130
},
{
"delta_ppm": 129.9
},
{
"delta_ppm": 128.7
},
{
"delta_ppm": 128.1
},
{
"delta_ppm": 126.3
},
{
"delta_ppm": 125.8
},
... | CC(C)(CC(C#N)C#N)C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1 | [N+](c1ccc(/C=C/C(c2ccccc2)C(CC(C#N)C#N)(C)C)cc1)(=O)[O-] |
fairnmr500_088 | 88 | C9H8F3NO4S | CDCl3 | [
{
"delta_ppm": 7.470000000000001,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 3,
"range_min_ppm": 7.45,
"range_max_ppm": 7.49
},
{
"delta_ppm": 7.37,
"multiplicity": "ddd",
"j_hz": [
7.9,
5.9,
2.3
],
"n_hydrogens": 1,
"range_min_ppm": 7.37,
... | [
{
"delta_ppm": 137.31
},
{
"delta_ppm": 130.92
},
{
"delta_ppm": 128.1
},
{
"delta_ppm": 127.62
},
{
"delta_ppm": 123.88
},
{
"delta_ppm": 119.9
},
{
"delta_ppm": 115.4
},
{
"delta_ppm": 107.8
},
{
"delta_ppm": 56.6
}
] | COC1ON(S(=O)(=O)C(F)(F)F)c2ccccc21 | COC1c2c(cccc2)N(S(=O)(=O)C(F)(F)F)O1 |
fairnmr500_089 | 89 | C20H26N4O3S | CDCl3 | [
{
"delta_ppm": 8.6,
"multiplicity": "d",
"j_hz": [
6.2
],
"n_hydrogens": 1,
"range_min_ppm": 8.6,
"range_max_ppm": 8.6
},
{
"delta_ppm": 8.38,
"multiplicity": "dd",
"j_hz": [
6.2,
1
],
"n_hydrogens": 1,
"range_min_ppm": 8.38,
"range_max_p... | [
{
"delta_ppm": 166
},
{
"delta_ppm": 156.9
},
{
"delta_ppm": 143.9
},
{
"delta_ppm": 134.8
},
{
"delta_ppm": 133.3
},
{
"delta_ppm": 132.3
},
{
"delta_ppm": 131.8
},
{
"delta_ppm": 126.5
},
{
"delta_ppm": 126.2
},
{
"delta_ppm": 118
},
... | O=C(c1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12)N1CCCCC1 | O=C(c1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12)N1CCCCC1 |
fairnmr500_090 | 90 | C20H20N2O3 | CDCl3 | [
{
"delta_ppm": 8.43,
"multiplicity": "d",
"j_hz": [
8.3
],
"n_hydrogens": 1,
"range_min_ppm": 8.43,
"range_max_ppm": 8.43
},
{
"delta_ppm": 7.53,
"multiplicity": "d",
"j_hz": [
7.8
],
"n_hydrogens": 1,
"range_min_ppm": 7.53,
"range_max_ppm": 7.... | [
{
"delta_ppm": 158.7
},
{
"delta_ppm": 151.5
},
{
"delta_ppm": 141.3
},
{
"delta_ppm": 135.6
},
{
"delta_ppm": 135.5
},
{
"delta_ppm": 129.3
},
{
"delta_ppm": 127.3
},
{
"delta_ppm": 124.3
},
{
"delta_ppm": 123.1
},
{
"delta_ppm": 120.4
}... | COc1ccc(C2(C)CN(OC)C(=O)n3c2cc2ccccc23)cc1 | O(c1ccc(C2(C)CN(OC)C(=O)n3c2cc2ccccc32)cc1)C |
fairnmr500_091 | 91 | C16H10F2O | CDCl3 | [
{
"delta_ppm": 7.73,
"multiplicity": "d",
"j_hz": [
8.8
],
"n_hydrogens": 2,
"range_min_ppm": 7.73,
"range_max_ppm": 7.73
},
{
"delta_ppm": 7.285,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 3,
"range_min_ppm": 7.26,
"range_max_ppm": 7.31
},
{
... | [
{
"delta_ppm": 163.8
},
{
"delta_ppm": 149.9
},
{
"delta_ppm": 137.9
},
{
"delta_ppm": 132.7
},
{
"delta_ppm": 130.4
},
{
"delta_ppm": 128.9
},
{
"delta_ppm": 128.2
},
{
"delta_ppm": 127
},
{
"delta_ppm": 124.1
},
{
"delta_ppm": 123.7
},
... | Oc1ccc2ccccc2c1-c1cc(F)cc(F)c1 | Oc1ccc2ccccc2c1-c1cc(F)cc(F)c1 |
fairnmr500_092 | 92 | C17H9F6NS | CDCl3 | [
{
"delta_ppm": 9.06,
"multiplicity": "d",
"j_hz": [
2.2
],
"n_hydrogens": 1,
"range_min_ppm": 9.06,
"range_max_ppm": 9.06
},
{
"delta_ppm": 8.6,
"multiplicity": "d",
"j_hz": [
2.2
],
"n_hydrogens": 1,
"range_min_ppm": 8.6,
"range_max_ppm": 8.6
... | [
{
"delta_ppm": 154.9
},
{
"delta_ppm": 148
},
{
"delta_ppm": 144.8
},
{
"delta_ppm": 143.2
},
{
"delta_ppm": 139.2
},
{
"delta_ppm": 131.1
},
{
"delta_ppm": 130.6
},
{
"delta_ppm": 130.4
},
{
"delta_ppm": 129.3
},
{
"delta_ppm": 127.9
},
... | FC(F)(F)Sc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)cc2c1 | S(c1ccc2ncc(-c3ccc(C(F)(F)F)cc3)cc2c1)C(F)(F)F |
fairnmr500_093 | 93 | C24H27NO4S2 | CDCl3 | [
{
"delta_ppm": 7.68,
"multiplicity": "brs",
"j_hz": [],
"n_hydrogens": 4,
"range_min_ppm": 7.68,
"range_max_ppm": 7.68
},
{
"delta_ppm": 7.56,
"multiplicity": "t",
"j_hz": [
11.2
],
"n_hydrogens": 2,
"range_min_ppm": 7.56,
"range_max_ppm": 7.56
},
{
... | [
{
"delta_ppm": 151.2
},
{
"delta_ppm": 140.6
},
{
"delta_ppm": 134.2
},
{
"delta_ppm": 133.5
},
{
"delta_ppm": 128.7
},
{
"delta_ppm": 128.2
},
{
"delta_ppm": 125
},
{
"delta_ppm": 60.3
},
{
"delta_ppm": 34.6
},
{
"delta_ppm": 31.4
},
{... | C[C@H](c1ccc(C(C)(C)C)cc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 | C[C@H](c1ccc(C(C)(C)C)cc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 |
fairnmr500_094 | 94 | C18H23NO5S2Si | CDCl3 | [
{
"delta_ppm": 11.55,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 11.55,
"range_max_ppm": 11.55
},
{
"delta_ppm": 8.21,
"multiplicity": "d",
"j_hz": [
2
],
"n_hydrogens": 1,
"range_min_ppm": 8.21,
"range_max_ppm": 8.21
},
{
... | [
{
"delta_ppm": 242.02
},
{
"delta_ppm": 146.26
},
{
"delta_ppm": 140.02
},
{
"delta_ppm": 137.51
},
{
"delta_ppm": 136.19
},
{
"delta_ppm": 131.5
},
{
"delta_ppm": 129.96
},
{
"delta_ppm": 129.07
},
{
"delta_ppm": 128.03
},
{
"delta_ppm": 1... | Cc1ccc(S(=O)(=O)Nc2cc(S(C)(=O)=O)ccc2C(=O)[Si](C)(C)C)cc1 | C(=O)(c1ccc(S(C)(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1)[Si](C)(C)C |
fairnmr500_095 | 95 | C22H15ClN2 | CDCl3 | [
{
"delta_ppm": 8.91,
"multiplicity": "d",
"j_hz": [
8.1
],
"n_hydrogens": 1,
"range_min_ppm": 8.91,
"range_max_ppm": 8.91
},
{
"delta_ppm": 8.39,
"multiplicity": "d",
"j_hz": [
6.9
],
"n_hydrogens": 1,
"range_min_ppm": 8.39,
"range_max_ppm": 8.... | [
{
"delta_ppm": 148.3
},
{
"delta_ppm": 143.1
},
{
"delta_ppm": 141.3
},
{
"delta_ppm": 139.4
},
{
"delta_ppm": 134.4
},
{
"delta_ppm": 132.9
},
{
"delta_ppm": 130.5
},
{
"delta_ppm": 130.4
},
{
"delta_ppm": 129.7
},
{
"delta_ppm": 128.8
}... | Cc1ccn2c(c1)nc1c3ccccc3c(-c3cccc(Cl)c3)cc12 | Cc1ccn2c(c1)nc1c3ccccc3c(-c3cccc(Cl)c3)cc12 |
fairnmr500_096 | 96 | C20H14N4O3S | DMSO-d6 | [
{
"delta_ppm": 10.64,
"multiplicity": "s",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 10.64,
"range_max_ppm": 10.64
},
{
"delta_ppm": 8.21,
"multiplicity": "d",
"j_hz": [
7.8
],
"n_hydrogens": 1,
"range_min_ppm": 8.21,
"range_max_ppm": 8.21
},
{
... | [
{
"delta_ppm": 177.9
},
{
"delta_ppm": 148.4
},
{
"delta_ppm": 139.1
},
{
"delta_ppm": 135.4
},
{
"delta_ppm": 133.9
},
{
"delta_ppm": 132.2
},
{
"delta_ppm": 131.1
},
{
"delta_ppm": 130.2
},
{
"delta_ppm": 128.6
},
{
"delta_ppm": 126
}
] | [C-]#[N+]C1=C(N)N2C(=CC13C(=O)Nc1ccc(C)cc13)c1ccccc1S2(=O)=O | [C-]#[N+]C1=C(N)N2C(=CC13C(=O)Nc1ccc(C)cc13)c1ccccc1S2(=O)=O |
fairnmr500_097 | 97 | C20H16N2O4 | CDCl3 | [
{
"delta_ppm": 7.95,
"multiplicity": "d",
"j_hz": [
8.1
],
"n_hydrogens": 1,
"range_min_ppm": 7.95,
"range_max_ppm": 7.95
},
{
"delta_ppm": 7.7,
"multiplicity": "brs",
"j_hz": [],
"n_hydrogens": 1,
"range_min_ppm": 7.7,
"range_max_ppm": 7.7
},
{
... | [
{
"delta_ppm": 153.8
},
{
"delta_ppm": 149.9
},
{
"delta_ppm": 134.9
},
{
"delta_ppm": 134.4
},
{
"delta_ppm": 132.7
},
{
"delta_ppm": 128.8
},
{
"delta_ppm": 128.1
},
{
"delta_ppm": 126.8
},
{
"delta_ppm": 126.7
},
{
"delta_ppm": 126.6
}... | CCOC(=O)N1c2ccccc2C=C[C@H]1C#Cc1ccccc1[N+](=O)[O-] | [N+](c1ccccc1C#C[C@@H]1C=Cc2ccccc2N1C(OCC)=O)(=O)[O-] |
fairnmr500_098 | 98 | C18H33NO2S | CDCl3 | [
{
"delta_ppm": 4.06,
"multiplicity": "d",
"j_hz": [
13.1
],
"n_hydrogens": 2,
"range_min_ppm": 4.06,
"range_max_ppm": 4.06
},
{
"delta_ppm": 2.6399999999999997,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 3,
"range_min_ppm": 2.57,
"range_max_ppm": 2.... | [
{
"delta_ppm": 155
},
{
"delta_ppm": 79.3
},
{
"delta_ppm": 44
},
{
"delta_ppm": 43.7
},
{
"delta_ppm": 36.7
},
{
"delta_ppm": 35.3
},
{
"delta_ppm": 33.8
},
{
"delta_ppm": 32
},
{
"delta_ppm": 28.6
},
{
"delta_ppm": 27.4
},
{
"delt... | CC(C)(C)OC(=O)N1CCC(CCSC2CCCCC2)CC1 | C(=O)(OC(C)(C)C)N1CCC(CCSC2CCCCC2)CC1 |
fairnmr500_099 | 99 | C15H21NOS | CDCl3 | [
{
"delta_ppm": 7.21,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 7.17,
"range_max_ppm": 7.25
},
{
"delta_ppm": 6.72,
"multiplicity": "m",
"j_hz": [],
"n_hydrogens": 2,
"range_min_ppm": 6.68,
"range_max_ppm": 6.76
},
{
"delta_ppm": 2... | [
{
"delta_ppm": 202.7
},
{
"delta_ppm": 150.9
},
{
"delta_ppm": 135.7
},
{
"delta_ppm": 112.8
},
{
"delta_ppm": 52
},
{
"delta_ppm": 40.3
},
{
"delta_ppm": 29.5
},
{
"delta_ppm": 25.6
},
{
"delta_ppm": 25.5
}
] | CN(C)c1ccc(SC(=O)C2CCCCC2)cc1 | CN(C)c1ccc(SC(=O)C2CCCCC2)cc1 |
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