Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_chem.201203640 | Cc1ccc(C)c(N)c1 | 1 | 1 | [0.14811582 0.61132816 0.24744946 0.64882814] | [0.14457721 0.66171881 0.85431985 0.78203128] | 1H NMR | not_known | CDCl3 | 6.94 (d, J = 7.5 Hz, 1H), 6.55-6.52 (m, 2H), 3.55 (br s, 2H), 2.26 (s, 3H), 2.14 (s, 3H) | null | [('d', ['7.5Hz'], '1H', 6.94, 6.94), ('m', [], '2H', 6.55, 6.52), ('brs', [], '2H', 3.55, 3.55), ('s', [], '3H', 2.26, 2.26), ('s', [], '3H', 2.14, 2.14)] | 11 | 6 | 11 |
10.1002_chem.201203640 | Cc1ccc(C)c(N)c1 | 1 | 1 | [0.14811582 0.61132816 0.24744946 0.64882814] | [0.14457721 0.66171881 0.85431985 0.78203128] | 13C NMR | not_known | CDCl3 | 144.5, 136.8, 130.5, 119.6, 119.5, 115.9, 21.2, 17.1 | null | [(144.5, None, None), (136.8, None, None), (130.5, None, None), (119.6, None, None), (119.5, None, None), (115.9, None, None), (21.2, None, None), (17.1, None, None)] | 8 | 8 | 8 |
10.1002_chem.201203640 | O(Cc1ccc(N)cc1)Cc1ccccc1 | 1 | 1 | [0.14836857 0.81718753 0.26767005 0.85156258] | [0.14508272 0.86562502 0.85229781 0.90625008] | 1H NMR | not_known | CDCl3 | 7.39-7.35 (m, 4H), 7.30 (m, 1H), 7.18 (m, 2H), 6.69 (dt, J = 2.0, 8.4 Hz, 2H), 4.53 (s, 2H), 4.45 (s, 2H), 3.68 (br s, 2H) | null | [('m', [], '4H', 7.39, 7.35), ('m', [], '1H', 7.3, 7.3), ('m', [], '2H', 7.18, 7.18), ('dt', ['2.0Hz', '8.4Hz'], '2H', 6.69, 6.69), ('s', [], '2H', 4.53, 4.53), ('s', [], '2H', 4.45, 4.45), ('brs', [], '2H', 3.68, 3.68)] | 15 | 8 | 15 |
10.1002_chem.201203640 | O(Cc1ccc(N)cc1)Cc1ccccc1 | 1 | 1 | [0.14836857 0.81718753 0.26767005 0.85156258] | [0.14508272 0.86562502 0.85229781 0.90625008] | 13C NMR | not_known | CDCl3 | 146.2, 138.7, 129.7, 128.5, 128.3, 128.0, 127.7, 115.2, 72.2, 71.8 | null | [(146.2, None, None), (138.7, None, None), (129.7, None, None), (128.5, None, None), (128.3, None, None), (128.0, None, None), (127.7, None, None), (115.2, None, None), (72.2, None, None), (71.8, None, None)] | 14 | 10 | 10 |
10.1002_chem.201203640 | C(c1ccc(N)cc1)#N | 2 | 2 | [0.14862133 0.22226563 0.24593291 0.25976564] | [0.14482997 0.2732422 0.85431985 0.39277345] | 1H NMR | not_known | CDCl3 | 7.39 (m, 2H), 6.64 (m, 2H), 4.22 (br s, 2H) | null | [('m', [], '2H', 7.39, 7.39), ('m', [], '2H', 6.64, 6.64), ('brs', [], '2H', 4.22, 4.22)] | 6 | 3 | 6 |
10.1002_chem.201203640 | C(c1ccc(N)cc1)#N | 2 | 2 | [0.14862133 0.22226563 0.24593291 0.25976564] | [0.14482997 0.2732422 0.85431985 0.39277345] | 13C NMR | not_known | CDCl3 | 150.7, 133.9, 120.4, 114.5, 100.0 | null | [(150.7, None, None), (133.9, None, None), (120.4, None, None), (114.5, None, None), (100.0, None, None)] | 7 | 5 | 5 |
10.1002_chem.201203640 | c1(C(=O)c2ccc(N)cc2)ccccc1 | 2 | 2 | [0.14685203 0.42812502 0.25124082 0.47968755] | [0.14508272 0.4914063 0.85381442 0.63671879] | 1H NMR | not_known | CDCl3 | 7.74-7.71 (m, 4H), 7.54 (m, 1H), 7.46 (m, 2H), 6.84 (m, 2H), 4.20 (br s, 2H) | null | [('m', [], '4H', 7.74, 7.71), ('m', [], '1H', 7.54, 7.54), ('m', [], '2H', 7.46, 7.46), ('m', [], '2H', 6.84, 6.84), ('brs', [], '2H', 4.2, 4.2)] | 11 | 6 | 11 |
10.1002_chem.201203640 | c1(C(=O)c2ccc(N)cc2)ccccc1 | 2 | 2 | [0.14685203 0.42812502 0.25124082 0.47968755] | [0.14508272 0.4914063 0.85381442 0.63671879] | 13C NMR | not_known | CDCl3 | 195.5, 151.1, 139.0, 133.1, 131.6, 129.7, 128.2, 127.5, 113.8 | null | [(195.5, None, None), (151.1, None, None), (139.0, None, None), (133.1, None, None), (131.6, None, None), (129.7, None, None), (128.2, None, None), (127.5, None, None), (113.8, None, None)] | 13 | 9 | 9 |
10.1002_chem.201203640 | Nc1ccc2ncccc2c1 | 2 | 2 | [0.14710479 0.67304692 0.24770223 0.71054694] | [0.14457721 0.72421881 0.85330888 0.87031255] | 1H NMR | not_known | CDCl3 | 8.69 (dd, J = 1.6, 4.2 Hz, 1H), 7.95-7.91 (m, 2H), 7.29 (dd, J = 4.2, 8.3 Hz, 1H), 7.18 (dd, J = 2.6, 8.9 Hz, 1H), 6.92 (d, J = 2.6 Hz, 1H), 3.93 (br s, 2H) | null | [('dd', ['1.6Hz', '4.2Hz'], '1H', 8.69, 8.69), ('m', [], '2H', 7.95, 7.91), ('dd', ['4.2Hz', '8.3Hz'], '1H', 7.29, 7.29), ('dd', ['2.6Hz', '8.9Hz'], '1H', 7.18, 7.18), ('d', ['2.6Hz'], '1H', 6.92, 6.92), ('brs', [], '2H', 3.93, 3.93)] | 8 | 7 | 8 |
10.1002_chem.201203640 | Nc1ccc2ncccc2c1 | 2 | 2 | [0.14710479 0.67304692 0.24770223 0.71054694] | [0.14457721 0.72421881 0.85330888 0.87031255] | 13C NMR | not_known | CDCl3 | 146.9, 144.7, 143.6, 133.9, 130.7, 129.9, 121.7, 121.5, 107.5 | null | [(146.9, None, None), (144.7, None, None), (143.6, None, None), (133.9, None, None), (130.7, None, None), (129.9, None, None), (121.7, None, None), (121.5, None, None), (107.5, None, None)] | 9 | 9 | 9 |
10.1002_chem.201203640 | c1(-c2ccc(N)cc2)ccccc1 | 3 | 3 | [0.14836857 0.11835938 0.24391087 0.15585939] | [0.14432446 0.16835939 0.85431985 0.2886719 ] | 1H NMR | not_known | CDCl3 | 7.60 (m, 2H), 7.49-7.43 (m, 4H), 7.32 (m, 1H), 6.79 (dt, J = 2.7, 8.5 Hz, 2H), 3.74 (br s, 2H) | null | [('m', [], '2H', 7.6, 7.6), ('m', [], '4H', 7.49, 7.43), ('m', [], '1H', 7.32, 7.32), ('dt', ['2.7Hz', '8.5Hz'], '2H', 6.79, 6.79), ('brs', [], '2H', 3.74, 3.74)] | 11 | 6 | 11 |
10.1002_chem.201203640 | c1(-c2ccc(N)cc2)ccccc1 | 3 | 3 | [0.14836857 0.11835938 0.24391087 0.15585939] | [0.14432446 0.16835939 0.85431985 0.2886719 ] | 13C NMR | not_known | CDCl3 | 145.0, 141.3, 131.6, 128.8, 128.1, 126.5, 126.4, 115.5 | null | [(145.0, None, None), (141.3, None, None), (131.6, None, None), (128.8, None, None), (128.1, None, None), (126.5, None, None), (126.4, None, None), (115.5, None, None)] | 12 | 8 | 8 |
10.1002_chem.201203640 | S(c1cccc(N)c1)C | 3 | 3 | [0.1476103 0.32421875 0.2537684 0.35781252] | [0.14457721 0.37187503 0.85431985 0.51796877] | 1H NMR | not_known | CDCl3 | 7.08 (t, J = 7.9 Hz, 1H), 6.67 (m, 1H), 6.60 (t, J = 2.0 Hz, 1H), 6.47 (dd, J = 2.2, 5.6 Hz, 1H), 3.67 (br s, 2H), 2.46 (s, 3H) | null | [('t', ['7.9Hz'], '1H', 7.08, 7.08), ('m', [], '1H', 6.67, 6.67), ('t', ['2.0Hz'], '1H', 6.6, 6.6), ('dd', ['2.2Hz', '5.6Hz'], '1H', 6.47, 6.47), ('brs', [], '2H', 3.67, 3.67), ('s', [], '3H', 2.46, 2.46)] | 9 | 6 | 9 |
10.1002_chem.201203640 | S(c1cccc(N)c1)C | 3 | 3 | [0.1476103 0.32421875 0.2537684 0.35781252] | [0.14457721 0.37187503 0.85431985 0.51796877] | 13C NMR | not_known | CDCl3 | 146.9, 139.5, 129.8, 116.8, 113.1, 112.2, 15.8 | null | [(146.9, None, None), (139.5, None, None), (129.8, None, None), (116.8, None, None), (113.1, None, None), (112.2, None, None), (15.8, None, None)] | 7 | 7 | 7 |
10.1002_chem.201203640 | Nc1ccc(-c2ccccc2N)cc1 | 3 | 3 | [0.14659928 0.55351566 0.26337318 0.60742191] | [0.14508272 0.62187503 0.85381442 0.76875005] | 1H NMR | not_known | CDCl3 | 7.29 (m, 2H), 7.18-7.14 (m, 2H), 6.85 (td, J = 1.2, 7.4 Hz, 1H), 6.80 (m, 3H), 3.75 (br s, 4H) | null | [('m', [], '2H', 7.29, 7.29), ('m', [], '2H', 7.18, 7.14), ('td', ['1.2Hz', '7.4Hz'], '1H', 6.85, 6.85), ('m', [], '3H', 6.8, 6.8), ('brs', [], '4H', 3.75, 3.75)] | 12 | 8 | 12 |
10.1002_chem.201203640 | Nc1ccc(-c2ccccc2N)cc1 | 3 | 3 | [0.14659928 0.55351566 0.26337318 0.60742191] | [0.14508272 0.62187503 0.85381442 0.76875005] | 13C NMR | not_known | CDCl3 | 145.6, 143.8, 130.6, 130.2, 129.7, 128.0, 127.9, 118.7, 115.6, 115.5 | null | [(145.6, None, None), (143.8, None, None), (130.6, None, None), (130.2, None, None), (129.7, None, None), (128.0, None, None), (127.9, None, None), (118.7, None, None), (115.6, None, None), (115.5, None, None)] | 12 | 10 | 10 |
10.1002_chem.201203640 | CNc1cccc(N)c1 | 3 | 3 | [0.14659928 0.80312502 0.24744946 0.84687505] | [0.14457721 0.85937508 0.85330888 0.90000006] | 1H NMR | not_known | CDCl3 | 6.98 (t, J = 7.8 Hz, 1H), 6.10-5.97 (m, 2H), 5.96 (d, J = 2.5 Hz, 1H), 3.60 (br s, 3H), 2.80 (s, 3H) | null | [('t', ['7.8Hz'], '1H', 6.98, 6.98), ('m', [], '2H', 6.1, 5.97), ('d', ['2.5Hz'], '1H', 5.96, 5.96), ('brs', [], '3H', 3.6, 3.6), ('s', [], '3H', 2.8, 2.8)] | 10 | 7 | 10 |
10.1002_chem.201203640 | CNc1cccc(N)c1 | 3 | 3 | [0.14659928 0.80312502 0.24744946 0.84687505] | [0.14457721 0.85937508 0.85330888 0.90000006] | 13C NMR | not_known | CDCl3 | 150.7, 147.6, 130.1, 104.9, 103.8, 99.1, 30.8 | null | [(150.7, None, None), (147.6, None, None), (130.1, None, None), (104.9, None, None), (103.8, None, None), (99.1, None, None), (30.8, None, None)] | 7 | 7 | 7 |
10.1002_chem.201203640 | Nc1ccc(F)cc1 | 4 | 4 | [0.14786306 0.22265627 0.2348116 0.25937502] | [0.14457721 0.27148439 0.85330888 0.39179688] | 1H NMR | not_known | CDCl3 | 6.88-6.83 (m, 2H), 6.64-6.60 (m, 2H), 3.54 (br s, 2H) | null | [('m', [], '2H', 6.88, 6.83), ('m', [], '2H', 6.64, 6.6), ('brs', [], '2H', 3.54, 3.54)] | 6 | 3 | 6 |
10.1002_chem.201203640 | Nc1ccc(F)cc1 | 4 | 4 | [0.14786306 0.22265627 0.2348116 0.25937502] | [0.14457721 0.27148439 0.85330888 0.39179688] | 13C NMR | not_known | CDCl3 | 156.6 (d, JCF = 235.2 Hz), 142.5, 116.2 (d, JCF = 7.5 Hz), 115.8 (d, JCF = 22.6 Hz) | null | [(156.6, 'd', 235.2), (142.5, None, None), (116.2, 'd', 7.5), (115.8, 'd', 22.6)] | 6 | 4 | 4 |
10.1002_chem.201203640 | O(c1ccc(F)cc1N)Cc1ccccc1 | 4 | 4 | [0.1476103 0.42656253 0.2370864 0.46406251] | [0.14457721 0.4757813 0.85533092 0.67265628] | 1H NMR | not_known | CDCl3 | 7.44-7.38 (m, 4H), 7.35 (m, 1H), 6.75 (dd, J = 8.8, 5.5 Hz, 1H), 6.46 (dd, J = 9.8, 3.0 Hz, 1H), 6.36 (td, J = 8.5, 3.0 Hz, 1H), 5.04 (s, 2H), 3.93 (br s, 2H) | null | [('m', [], '4H', 7.44, 7.38), ('m', [], '1H', 7.35, 7.35), ('dd', ['8.8Hz', '5.5Hz'], '1H', 6.75, 6.75), ('dd', ['9.8Hz', '3.0Hz'], '1H', 6.46, 6.46), ('td', ['8.5Hz', '3.0Hz'], '1H', 6.36, 6.36), ('s', [], '2H', 5.04, 5.04), ('brs', [], '2H', 3.93, 3.93)] | 12 | 8 | 12 |
10.1002_chem.201203640 | O(c1ccc(F)cc1N)Cc1ccccc1 | 4 | 4 | [0.1476103 0.42656253 0.2370864 0.46406251] | [0.14457721 0.4757813 0.85533092 0.67265628] | 13C NMR | not_known | CDCl3 | 158.1 (d, JCF = 236.4 Hz), 142.6, 138.0 (d, JCF = 11.3 Hz), 137.1, 128.7, 128.2, 127.8, 112.9 (d, JCF = 10.1 Hz), 103.5 (d, JCF = 22.6 Hz), 102.3 (d, JCF = 26.4 Hz), 71.3 | null | [(158.1, 'd', 236.4), (142.6, None, None), (138.0, 'd', 11.3), (137.1, None, None), (128.7, None, None), (128.2, None, None), (127.8, None, None), (112.9, 'd', 10.1), (103.5, 'd', 22.6), (102.3, 'd', 26.4), (71.3, None, None)] | 13 | 11 | 11 |
10.1002_chem.201203640 | Cc1ccc(N)cc1F | 4 | 4 | [0.14786306 0.70937502 0.2348116 0.74375006] | [0.14457721 0.75859378 0.84117655 0.90390631] | 1H NMR | not_known | CDCl3 | 6.93 (m, 1H), 6.38-6.35 (m, 2H), 3.61 (br s, 2H), 2.14 (s, 3H) | null | [('m', [], '1H', 6.93, 6.93), ('m', [], '2H', 6.38, 6.35), ('brs', [], '2H', 3.61, 3.61), ('s', [], '3H', 2.14, 2.14)] | 8 | 5 | 8 |
10.1002_chem.201203640 | Cc1ccc(N)cc1F | 4 | 4 | [0.14786306 0.70937502 0.2348116 0.74375006] | [0.14457721 0.75859378 0.84117655 0.90390631] | 13C NMR | not_known | CDCl3 | 162.0 (d, JCF = 242.7 Hz), 146.0 (d, JCF = 10.1 Hz), 131.9 (d, JCF = 6.3 Hz), 114.3 (d, JCF = 17.6 Hz), 110.8, 102.3 (d, JCF = 25.1 Hz), 13.8 | null | [(162.0, 'd', 242.7), (146.0, 'd', 10.1), (131.9, 'd', 6.3), (114.3, 'd', 17.6), (110.8, None, None), (102.3, 'd', 25.1), (13.8, None, None)] | 7 | 7 | 7 |
10.1002_chem.201203640 | Nc1cccc2ccccc12 | 5 | 5 | [0.14647289 0.37304691 0.21497013 0.42226564] | [0.14457721 0.43437503 0.85431985 0.58046877] | 1H NMR | not_known | CDCl3 | 7.85-7.82 (m, 2H), 7.51-7.46 (m, 2H), 7.37-7.31 (m, 2H), 6.80 (dd, J = 7.1, 1.4 Hz, 1H), 4.13 (br s, 2H) | null | [('m', [], '2H', 7.85, 7.82), ('m', [], '2H', 7.51, 7.46), ('m', [], '2H', 7.37, 7.31), ('dd', ['7.1Hz', '1.4Hz'], '1H', 6.8, 6.8), ('brs', [], '2H', 4.13, 4.13)] | 9 | 8 | 9 |
10.1002_chem.201203640 | Nc1cccc2ccccc12 | 5 | 5 | [0.14647289 0.37304691 0.21497013 0.42226564] | [0.14457721 0.43437503 0.85431985 0.58046877] | 13C NMR | not_known | CDCl3 | 142.2, 134.5, 128.7, 126.4, 126.0, 125.0, 123.7, 120.9, 119.1, 109.8 | null | [(142.2, None, None), (134.5, None, None), (128.7, None, None), (126.4, None, None), (126.0, None, None), (125.0, None, None), (123.7, None, None), (120.9, None, None), (119.1, None, None), (109.8, None, None)] | 10 | 10 | 10 |
10.1002_chem.201203640 | O(c1ccc(N)cc1)c1ccccc1 | 5 | 5 | [0.14862133 0.61562505 0.25275738 0.65312503] | [0.14482997 0.66484378 0.85431985 0.80859383] | 1H NMR | not_known | CDCl3 | 7.31-7.27 (m, 2H), 7.02 (m, 1H), 6.95-6.93 (m, 2H), 6.90-6.87 (m, 2H), 6.70-6.67 (m, 2H), 3.60 (br s, 2H) | null | [('m', [], '2H', 7.31, 7.27), ('m', [], '1H', 7.02, 7.02), ('m', [], '2H', 6.95, 6.93), ('m', [], '2H', 6.9, 6.87), ('m', [], '2H', 6.7, 6.67), ('brs', [], '2H', 3.6, 3.6)] | 11 | 6 | 11 |
10.1002_chem.201203640 | O(c1ccc(N)cc1)c1ccccc1 | 5 | 5 | [0.14862133 0.61562505 0.25275738 0.65312503] | [0.14482997 0.66484378 0.85431985 0.80859383] | 13C NMR | not_known | CDCl3 | 159.0, 148.7, 142.8, 129.6, 122.2, 121.3, 117.3, 116.4 | null | [(159.0, None, None), (148.7, None, None), (142.8, None, None), (129.6, None, None), (122.2, None, None), (121.3, None, None), (117.3, None, None), (116.4, None, None)] | 12 | 8 | 8 |
10.1002_chem.201203640 | C(C)C1C(N)=CC=CC=1 | 6 | 6 | [0.14685203 0.09291993 0.21711858 0.12929688] | [0.14482997 0.14062501 0.85431985 0.31250002] | 1H NMR | not_known | CDCl3 | 7.08 (d, J = 7.5 Hz, 1H), 7.05 (td, J = 7.5, 1.5 Hz, 1H), 6.77 (td, J = 7.5, 1.0 Hz, 1H), 6.69 (dd, J = 7.8, 1.3 Hz, 1H), 3.62 (br s, 2H), 2.53 (q, J = 7.5 Hz, 2H), 1.26 (t, J = 7.6 Hz, 3H) | null | [('d', ['7.5Hz'], '1H', 7.08, 7.08), ('td', ['7.5Hz', '1.5Hz'], '1H', 7.05, 7.05), ('td', ['7.5Hz', '1.0Hz'], '1H', 6.77, 6.77), ('dd', ['7.8Hz', '1.3Hz'], '1H', 6.69, 6.69), ('brs', [], '2H', 3.62, 3.62), ('q', ['7.5Hz'], '2H', 2.53, 2.53), ('t', ['7.6Hz'], '3H', 1.26, 1.26)] | 11 | 7 | 11 |
10.1002_chem.201203640 | C(C)C1C(N)=CC=CC=1 | 6 | 6 | [0.14685203 0.09291993 0.21711858 0.12929688] | [0.14482997 0.14062501 0.85431985 0.31250002] | 13C NMR | not_known | CDCl3 | 144.1, 128.5, 128.2, 126.9, 118.9, 115.5, 24.1, 13.1 | null | [(144.1, None, None), (128.5, None, None), (128.2, None, None), (126.9, None, None), (118.9, None, None), (115.5, None, None), (24.1, None, None), (13.1, None, None)] | 8 | 8 | 8 |
10.1002_chem.201203640 | COc1cc(C(C)=O)ccc1N | 6 | 6 | [0.14634651 0.34824221 0.24694395 0.39902346] | [0.14457721 0.41171877 0.85431985 0.55546878] | 1H NMR | not_known | CDCl3 | 7.46-7.44 (m, 2H), 6.65 (m, 1H), 4.31 (br s, 2H), 3.90 (s, 3H), 2.52 (s, 3H) | null | [('m', [], '2H', 7.46, 7.44), ('m', [], '1H', 6.65, 6.65), ('brs', [], '2H', 4.31, 4.31), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 2.52, 2.52)] | 11 | 6 | 11 |
10.1002_chem.201203640 | COc1cc(C(C)=O)ccc1N | 6 | 6 | [0.14634651 0.34824221 0.24694395 0.39902346] | [0.14457721 0.41171877 0.85431985 0.55546878] | 13C NMR | not_known | CDCl3 | 196.7, 146.6, 141.8, 128.0, 124.3, 112.6, 109.3, 55.7, 26.2 | null | [(196.7, None, None), (146.6, None, None), (141.8, None, None), (128.0, None, None), (124.3, None, None), (112.6, None, None), (109.3, None, None), (55.7, None, None), (26.2, None, None)] | 9 | 9 | 9 |
10.1002_chem.201203640 | Nc1ccc(-n2cccc2)cc1 | 6 | 6 | [0.14735754 0.5933594 0.26059284 0.64414065] | [0.14457721 0.65625 0.85330888 0.80234381] | 1H NMR | not_known | CDCl3 | 7.21-7.18 (m, 2H), 6.99 (t, J = 2.2 Hz, 2H), 6.74-6.71 (m, 2H), 6.33 (t, J = 2.2 Hz, 2H), 3.69 (br s, 2H) | null | [('m', [], '2H', 7.21, 7.18), ('t', ['2.2Hz'], '2H', 6.99, 6.99), ('m', [], '2H', 6.74, 6.71), ('t', ['2.2Hz'], '2H', 6.33, 6.33), ('brs', [], '2H', 3.69, 3.69)] | 10 | 5 | 10 |
10.1002_chem.201203640 | Nc1ccc(-n2cccc2)cc1 | 6 | 6 | [0.14735754 0.5933594 0.26059284 0.64414065] | [0.14457721 0.65625 0.85330888 0.80234381] | 13C NMR | not_known | CDCl3 | 144.7, 133.1, 122.5, 119.8, 115.8, 109.6 | null | [(144.7, None, None), (133.1, None, None), (122.5, None, None), (119.8, None, None), (115.8, None, None), (109.6, None, None)] | 10 | 6 | 6 |
10.1002_chem.201203640 | Nc1cccc2cccnc12 | 7 | 7 | [0.1469784 0.09306641 0.21572841 0.14287111] | [0.14508272 0.15546876 0.8477482 0.32656252] | 1H NMR | not_known | CDCl3 | 8.77 (dd, J = 4.2, 1.7 Hz, 1H), 8.07 (dd, J = 8.3, 1.7 Hz, 1H), 7.38-7.32 (m, 2H), 7.16 (dd, J = 8.2, 1.0 Hz, 1H), 6.93 (dd, J = 7.5, 1.1 Hz, 1H), 5.00 (br s, 2H) | null | [('dd', ['4.2Hz', '1.7Hz'], '1H', 8.77, 8.77), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.07, 8.07), ('m', [], '2H', 7.38, 7.32), ('dd', ['8.2Hz', '1.0Hz'], '1H', 7.16, 7.16), ('dd', ['7.5Hz', '1.1Hz'], '1H', 6.93, 6.93), ('brs', [], '2H', 5.0, 5.0)] | 8 | 7 | 8 |
10.1002_chem.201203640 | Nc1cccc2cccnc12 | 7 | 7 | [0.1469784 0.09306641 0.21572841 0.14287111] | [0.14508272 0.15546876 0.8477482 0.32656252] | 13C NMR | not_known | CDCl3 | 147.6, 144.1, 138.5, 136.1, 129.0, 127.5, 121.5, 116.2, 110.1 | null | [(147.6, None, None), (144.1, None, None), (138.5, None, None), (136.1, None, None), (129.0, None, None), (127.5, None, None), (121.5, None, None), (116.2, None, None), (110.1, None, None)] | 9 | 9 | 9 |
10.1002_chem.201203640 | Cc1ncccc1N | 7 | 7 | [0.14685203 0.36328129 0.21509652 0.40000002] | [0.14609375 0.41171877 0.8477482 0.53203128] | 1H NMR | not_known | CDCl3 | 7.94 (dd, J = 4.7, 1.4 Hz, 1H), 6.96 (m, 1H), 6.91 (m, 1H), 3.60 (br s, 2H), 2.41 (s, 3H) | null | [('dd', ['4.7Hz', '1.4Hz'], '1H', 7.94, 7.94), ('m', [], '1H', 6.96, 6.96), ('m', [], '1H', 6.91, 6.91), ('brs', [], '2H', 3.6, 3.6), ('s', [], '3H', 2.41, 2.41)] | 8 | 5 | 8 |
10.1002_adsc.202300665 | O(C/C=C/c1ccc(OC)cc1)Cc1ccccc1 | 2 | 2 | [0.14277459 0.11210938 0.35127521 0.15644532] | [0.14028915 0.17187502 0.85609524 0.21875002] | 1H NMR | 300 MHz | CDCl3 | 7.49-7.32 (m, 7H), 6.93 (d, J = 8.8 Hz, 2H), 6.65 (bd, J = 15.9 Hz, 1H), 6.28 (dt, J = 15.9, 6.1 Hz, 1H), 4.64 (s, 2H), 4.25 (dd, J = 6.2, 1.4 Hz, 2H), 3.84 (s, 3H) | null | [('m', [], '7H', 7.49, 7.32), ('d', ['8.8Hz'], '2H', 6.93, 6.93), ('brd', ['15.9Hz'], '1H', 6.65, 6.65), ('dt', ['15.9Hz', '6.1Hz'], '1H', 6.28, 6.28), ('s', [], '2H', 4.64, 4.64), ('dd', ['6.2Hz', '1.4Hz'], '2H', 4.25, 4.25), ('s', [], '3H', 3.84, 3.84)] | 18 | 10 | 18 |
10.1002_adsc.202300665 | O(C/C=C/c1cccc(OC)c1)Cc1ccccc1 | 2 | 2 | [0.14249844 0.30234377 0.3507229 0.34375004] | [0.14084148 0.35976564 0.85609524 0.40664064] | 1H NMR | 300 MHz | CDCl3 | 7.40-7.29 (m, 5H), 7.22 (d, J = 7.9 Hz, 1H), 6.99 (bd, J = 7.7 Hz, 1H), 6.94 (t, J = 2.1 Hz, 1H), 6.80 (dd, J = 8.3, 2.5 Hz, 1H), 6.61 (bd, J = 15.9 Hz, 1H), 6.33 (dt, J = 15.9, 5.9 Hz, 1H), 4.58 (s, 2H), 4.20 (dd, J = 5.9, 1.5 Hz, 2H), 3.82 (s, 3H) | null | [('m', [], '5H', 7.4, 7.29), ('d', ['7.9Hz'], '1H', 7.22, 7.22), ('brd', ['7.7Hz'], '1H', 6.99, 6.99), ('t', ['2.1Hz'], '1H', 6.94, 6.94), ('dd', ['8.3Hz', '2.5Hz'], '1H', 6.8, 6.8), ('brd', ['15.9Hz'], '1H', 6.61, 6.61), ('dt', ['15.9Hz', '5.9Hz'], '1H', 6.33, 6.33), ('s', [], '2H', 4.58, 4.58), ('dd', ['5.9Hz', '1.5H... | 18 | 12 | 18 |
10.1002_adsc.202300665 | O(C/C=C/c1ccc(OC)c(OC)c1)Cc1ccccc1 | 2 | 2 | [0.14277459 0.50703129 0.35155138 0.55234377] | [0.13973684 0.56757817 0.85609524 0.61445317] | 1H NMR | 300 MHz | CDCl3 | 7.41-7.28 (m, 5H), 6.97-6.90 (m, 2H), 6.82 (d, J = 8.2 Hz, 1H), 6.57 (bd, J = 15.9 Hz, 1H), 6.21 (dt, J = 15.9, 6.2 Hz, 1H), 4.58 (s, 2H), 4.19 (dd, J = 6.1, 1.4 Hz, 2H), 3.90 (s, 3H), 3.88 (s, 3H) | null | [('m', [], '5H', 7.41, 7.28), ('m', [], '2H', 6.97, 6.9), ('d', ['8.2Hz'], '1H', 6.82, 6.82), ('brd', ['15.9Hz'], '1H', 6.57, 6.57), ('dt', ['15.9Hz', '6.2Hz'], '1H', 6.21, 6.21), ('s', [], '2H', 4.58, 4.58), ('dd', ['6.1Hz', '1.4Hz'], '2H', 4.19, 4.19), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 3.88, 3.88)] | 20 | 12 | 20 |
10.1002_adsc.202300665 | O(C/C=C/c1ccc(OC)c(OC)c1)Cc1ccccc1 | 2 | 2 | [0.14277459 0.50703129 0.35155138 0.55234377] | [0.13973684 0.56757817 0.85609524 0.61445317] | 13C NMR | 75 MHz | CDCl3 | 148.6, 148.4, 138.0, 131.8, 129.3, 127.9 (2C), 127.3 (2C), 127.1, 123.6, 119.3, 110.7, 108.4, 71.6, 70.4, 55.3, 55.2 | null | [(148.6, None, None), (148.4, None, None), (138.0, None, None), (131.8, None, None), (129.3, None, None), (127.9, None, None), (127.3, None, None), (127.1, None, None), (123.6, None, None), (119.3, None, None), (110.7, None, None), (108.4, None, None), (71.6, None, None), (70.4, None, None), (55.3, None, None), (55.2, ... | 18 | 16 | 16 |
10.1002_adsc.202300665 | O(C/C=C/c1cc(OC)c(OC)c(OC)c1)Cc1ccccc1 | 2 | 2 | [0.14305075 0.78515632 0.35017058 0.84765632] | [0.14084148 0.86250004 0.85609524 0.90937504] | 1H NMR | 300 MHz | CDCl3 | 7.40-7.28 (m, 5H), 6.62 (s, 2H), 6.56 (bd, J = 15.9 Hz, 1H), 6.24 (dt, J = 15.8, 6.0 Hz, 1H), 4.58 (s, 2H), 4.20 (dd, J = 6.0, 1.4 Hz, 2H), 3.87 (s, 6H), 3.85 (s, 3H) | null | [('m', [], '5H', 7.4, 7.28), ('s', [], '2H', 6.62, 6.62), ('brd', ['15.9Hz'], '1H', 6.56, 6.56), ('dt', ['15.8Hz', '6.0Hz'], '1H', 6.24, 6.24), ('s', [], '2H', 4.58, 4.58), ('dd', ['6.0Hz', '1.4Hz'], '2H', 4.2, 4.2), ('s', [], '6H', 3.87, 3.87), ('s', [], '3H', 3.85, 3.85)] | 22 | 10 | 22 |
10.1002_adsc.202300665 | O(C/C=C/c1cc(OC)c(OC)c(OC)c1)Cc1ccccc1 | 2 | 2 | [0.14305075 0.78515632 0.35017058 0.84765632] | [0.14084148 0.86250004 0.85609524 0.90937504] | 13C NMR | 75 MHz | CDCl3 | 152.9 (2C), 137.9, 137.4, 132.1, 131.8, 128.0 (2C), 127.3 (2C), 127.2, 125.2, 103.1 (2C), 71.7, 70.2, 60.3, 55.5 (2C) | null | [(152.9, None, None), (137.9, None, None), (137.4, None, None), (132.1, None, None), (131.8, None, None), (128.0, None, None), (127.3, None, None), (127.2, None, None), (125.2, None, None), (103.1, None, None), (71.7, None, None), (70.2, None, None), (60.3, None, None), (55.5, None, None)] | 19 | 14 | 14 |
10.1002_adsc.202300665 | O(C/C=C/c1ccc(C)cc1)Cc1ccccc1 | 3 | 3 | [0.14194611 0.22656252 0.31813604 0.26328127] | [0.14028915 0.27812501 0.85609524 0.32500003] | 1H NMR | 300 MHz | CDCl3 | 7.40-7.28 (m, 7H), 7.13 (d, J = 7.9 Hz, 2H), 6.61 (bd, J = 15.8 Hz, 1H), 6.29 (dt, J = 15.9, 6.1 Hz, 1H), 4.58 (s, 2H), 4.20 (dd, J = 6.1, 1.4 Hz, 2H), 2.35 (s, 3H) | null | [('m', [], '7H', 7.4, 7.28), ('d', ['7.9Hz'], '2H', 7.13, 7.13), ('brd', ['15.8Hz'], '1H', 6.61, 6.61), ('dt', ['15.9Hz', '6.1Hz'], '1H', 6.29, 6.29), ('s', [], '2H', 4.58, 4.58), ('dd', ['6.1Hz', '1.4Hz'], '2H', 4.2, 4.2), ('s', [], '3H', 2.35, 2.35)] | 18 | 10 | 18 |
10.1002_adsc.202300665 | O(C/C=C/c1ccccc1)Cc1ccccc1 | 3 | 3 | [0.14249844 0.40781252 0.30101414 0.44687502] | [0.14028915 0.46289066 0.85609524 0.50976566] | 1H NMR | 300 MHz | CDCl3 | 7.42-7.21 (m, 10H), 6.64 (bd, J = 15.9 Hz, 1H), 6.33 (dt, J = 15.8, 5.9 Hz, 1H), 4.58 (s, 2H), 4.20 (dd, J = 6.0, 1.5 Hz, 2H) | null | [('m', [], '10H', 7.42, 7.21), ('brd', ['15.9Hz'], '1H', 6.64, 6.64), ('dt', ['15.8Hz', '5.9Hz'], '1H', 6.33, 6.33), ('s', [], '2H', 4.58, 4.58), ('dd', ['6.0Hz', '1.5Hz'], '2H', 4.2, 4.2)] | 16 | 10 | 16 |
10.1002_adsc.202300665 | c1ccc(COC/C=C/c2ccc(F)cc2)cc1 | 3 | 3 | [0.14166995 0.59218751 0.32365924 0.63437506] | [0.14028915 0.64882814 0.85609524 0.69570314] | 1H NMR | 300 MHz | CDCl3 | 7.39-7.27 (m, 7H), 7.05-6.96 (m, 2H), 6.60 (bd, J = 16.0 Hz, 1H), 6.25 (dt, J = 15.9, 6.0 Hz, 1H), 4.58 (s, 2H), 4.19 (dd, J = 6.0, 1.5 Hz, 2H) | null | [('m', [], '7H', 7.39, 7.27), ('m', [], '2H', 7.05, 6.96), ('brd', ['16.0Hz'], '1H', 6.6, 6.6), ('dt', ['15.9Hz', '6.0Hz'], '1H', 6.25, 6.25), ('s', [], '2H', 4.58, 4.58), ('dd', ['6.0Hz', '1.5Hz'], '2H', 4.19, 4.19)] | 15 | 9 | 15 |
10.1002_adsc.202300665 | c1ccc(COC/C=C/c2ccc(Cl)cc2)cc1 | 3 | 3 | [0.14249844 0.77890631 0.333601 0.82265626] | [0.14084148 0.83671878 0.85664758 0.88359378] | 1H NMR | 300 MHz | CDCl3 | 7.40-7.28 (m, 9H), 6.59 (dt, J = 15.9, 1.6 Hz, 1H), 6.31 (dt, J = 15.9, 5.9 Hz, 1H), 4.58 (s, 2H), 4.19 (dd, J = 5.9, 1.5 Hz, 2H) | null | [('m', [], '9H', 7.4, 7.28), ('dt', ['15.9Hz', '1.6Hz'], '1H', 6.59, 6.59), ('dt', ['15.9Hz', '5.9Hz'], '1H', 6.31, 6.31), ('s', [], '2H', 4.58, 4.58), ('dd', ['5.9Hz', '1.5Hz'], '2H', 4.19, 4.19)] | 15 | 9 | 15 |
10.1002_adsc.202300665 | O(C/C=C/c1ccc(Br)cc1)Cc1ccccc1 | 4 | 4 | [0.14277459 0.15644532 0.333601 0.19746094] | [0.14084148 0.2123047 0.85609524 0.25878908] | 1H NMR | 300 MHz | CDCl3 | 7.43 (d, J = 8.5 Hz, 2H), 7.39-7.22 (m, 7H), 6.57 (bd, J = 16.0 Hz, 1H), 6.32 (dt, J = 16.0, 5.9 Hz, 1H), 4.57 (s, 2H), 4.18 (dd, J = 5.9, 1.4 Hz, 2H) | null | [('d', ['8.5Hz'], '2H', 7.43, 7.43), ('m', [], '7H', 7.39, 7.22), ('brd', ['16.0Hz'], '1H', 6.57, 6.57), ('dt', ['16.0Hz', '5.9Hz'], '1H', 6.32, 6.32), ('s', [], '2H', 4.57, 4.57), ('dd', ['5.9Hz', '1.4Hz'], '2H', 4.18, 4.18)] | 15 | 9 | 15 |
10.1002_adsc.202300665 | O(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccccc1 | 4 | 4 | [0.14249844 0.34218751 0.34409505 0.38828127] | [0.14084148 0.40312503 0.85609524 0.45000003] | 1H NMR | 300 MHz | CDCl3 | 7.61 (d, J = 8.3 Hz, 2H), 7.52 (bd, J = 8.2 Hz, 2H), 7.45-7.32 (m, 5H), 6.72 (d, J = 16.0 Hz, 1H), 6.46 (dt, J = 16.0, 5.6 Hz, 1H), 4.64 (s, 2H), 4.26 (dd, J = 5.7, 1.5 Hz, 2H) | null | [('d', ['8.3Hz'], '2H', 7.61, 7.61), ('brd', ['8.2Hz'], '2H', 7.52, 7.52), ('m', [], '5H', 7.45, 7.32), ('d', ['16.0Hz'], '1H', 6.72, 6.72), ('dt', ['16.0Hz', '5.6Hz'], '1H', 6.46, 6.46), ('s', [], '2H', 4.64, 4.64), ('dd', ['5.7Hz', '1.5Hz'], '2H', 4.26, 4.26)] | 15 | 9 | 15 |
10.1002_adsc.202300665 | C[Si](C)(C)OC/C=C/c1ccccc1 | 4 | 4 | [0.14222228 0.53281252 0.31178436 0.57187502] | [0.14084148 0.58750002 0.85609524 0.65156254] | 1H NMR | 300 MHz | CDCl3 | 7.41-7.36 (m, 2H), 7.34-7.28 (m, 2H), 7.26-7.19 (m, 1H), 6.58 (bd, J = 15.8 Hz, 1H), 6.29 (dt, J = 15.8, 5.4 Hz, 1H), 4.32 (dd, J = 5.4, 1.6 Hz, 2H), 0.17 (s, 9H) | null | [('m', [], '2H', 7.41, 7.36), ('m', [], '2H', 7.34, 7.28), ('m', [], '1H', 7.26, 7.19), ('brd', ['15.8Hz'], '1H', 6.58, 6.58), ('dt', ['15.8Hz', '5.4Hz'], '1H', 6.29, 6.29), ('dd', ['5.4Hz', '1.6Hz'], '2H', 4.32, 4.32), ('s', [], '9H', 0.17, 0.17)] | 18 | 7 | 18 |
10.1002_adsc.202300665 | Cc1cc(C)cc(COC/C=C/c2ccccc2)c1 | 4 | 4 | [0.14222228 0.73437507 0.37695807 0.79140626] | [0.14028915 0.80546878 0.85499062 0.86953126] | 1H NMR | 300 MHz | CDCl3 | 7.44-7.39 (m, 2H), 7.37-7.30 (m, 2H), 7.28-7.22 (m, 1H), 7.00 (d, J = 1.5 Hz, 2H), 6.95 (s, 1H), 6.64 (dt, J = 15.9, 1.4 Hz, 1H), 6.35 (dt, J = 15.9, 6.0 Hz, 1H), 4.51 (s, 2H), 4.21 (dd, J = 6.0, 1.4 Hz, 2H), 2.33 (s, 6H) | null | [('m', [], '2H', 7.44, 7.39), ('m', [], '2H', 7.37, 7.3), ('m', [], '1H', 7.28, 7.22), ('d', ['1.5Hz'], '2H', 7.0, 7.0), ('s', [], '1H', 6.95, 6.95), ('dt', ['15.9Hz', '1.4Hz'], '1H', 6.64, 6.64), ('dt', ['15.9Hz', '6.0Hz'], '1H', 6.35, 6.35), ('s', [], '2H', 4.51, 4.51), ('dd', ['6.0Hz', '1.4Hz'], '2H', 4.21, 4.21), (... | 20 | 10 | 20 |
10.1002_adsc.202300665 | Cc1cc(C)cc(COC/C=C/c2ccccc2)c1 | 4 | 4 | [0.14222228 0.73437507 0.37695807 0.79140626] | [0.14028915 0.80546878 0.85499062 0.86953126] | 13C NMR | 75 MHz | CDCl3 | 138.1, 137.7 (2C), 136.7, 132.2, 129.2, 128.4 (2C), 127.5, 126.4 (2C), 126.1, 125.6 (2C), 72.2, 70.7, 21.2 (2C) | null | [(138.1, None, None), (137.7, None, None), (136.7, None, None), (132.2, None, None), (129.2, None, None), (128.4, None, None), (127.5, None, None), (126.4, None, None), (126.1, None, None), (125.6, None, None), (72.2, None, None), (70.7, None, None), (21.2, None, None)] | 18 | 13 | 13 |
10.1002_adsc.202300665 | O(C/C=C/c1ccc(OC)cc1)[Si](C(C)(C)C)(C)C | 5 | 5 | [0.14249844 0.24335938 0.38717598 0.28750001] | [0.14028915 0.30234377 0.85609524 0.36718754] | 1H NMR | 300 MHz | CDCl3 | 7.34-7.28 (m, 2H), 6.88-6.82 (m, 2H), 6.52 (bd, J = 15.8 Hz, 1H), 6.15 (dt, J = 15.8, 5.3 Hz, 1H), 4.33 (dd, J = 5.3, 1.7 Hz, 2H), 3.81 (s, 3H), 0.93 (s, 9H), 0.11 (s, 6H) | null | [('m', [], '2H', 7.34, 7.28), ('m', [], '2H', 6.88, 6.82), ('brd', ['15.8Hz'], '1H', 6.52, 6.52), ('dt', ['15.8Hz', '5.3Hz'], '1H', 6.15, 6.15), ('dd', ['5.3Hz', '1.7Hz'], '2H', 4.33, 4.33), ('s', [], '3H', 3.81, 3.81), ('s', [], '9H', 0.93, 0.93), ('s', [], '6H', 0.11, 0.11)] | 26 | 8 | 26 |
10.1002_adsc.202300665 | COc1ccc(/C=C/CO)cc1 | 5 | 5 | [0.14277459 0.65468751 0.33884802 0.69843754] | [0.14028915 0.71406254 0.85609524 0.76093754] | 1H NMR | 300 MHz | CDCl3 | 7.36-7.30 (m, 2H), 6.90-6.83 (m, 2H), 6.56 (bd, J = 15.8 Hz, 1H), 6.24 (dt, J = 15.9, 6.0 Hz, 1H), 4.34-4.27 (m, 2H), 3.81 (s, 3H), 1.41 (t, J = 5.9 Hz, 1H, OH) | null | [('m', [], '2H', 7.36, 7.3), ('m', [], '2H', 6.9, 6.83), ('brd', ['15.8Hz'], '1H', 6.56, 6.56), ('dt', ['15.9Hz', '6.0Hz'], '1H', 6.24, 6.24), ('m', [], '2H', 4.34, 4.27), ('s', [], '3H', 3.81, 3.81), ('t', ['5.9Hz'], '1H', 1.41, 1.41)] | 12 | 7 | 12 |
10.1002_adsc.202300665 | c1ccc(COCC=C(c2ccccc2)c2ccccc2)cc1 | 6 | 6 | [0.14222228 0.1123047 0.30073797 0.19921877] | [0.14028915 0.21484377 0.85499062 0.26132815] | 1H NMR | 300 MHz | CDCl3 | 7.38-7.24 (m, 13H), 7.21-7.15 (m, 2H), 6.27 (t, J = 6.7 Hz, 1H), 4.49 (s, 2H), 4.12 (d, J = 6.7 Hz, 2H) | null | [('m', [], '13H', 7.38, 7.24), ('m', [], '2H', 7.21, 7.15), ('t', ['6.7Hz'], '1H', 6.27, 6.27), ('s', [], '2H', 4.49, 4.49), ('d', ['6.7Hz'], '2H', 4.12, 4.12)] | 20 | 9 | 20 |
10.1002_adsc.202300665 | O(C/C(C)=C/c1ccccc1)Cc1ccccc1 | 6 | 6 | [0.14277459 0.34414064 0.3004618 0.37851565] | [0.14028915 0.3933594 0.85664758 0.4402344 ] | 1H NMR | 300 MHz | CDCl3 | 7.41-7.28 (m, 9H), 7.26-7.19 (m, 1H), 6.55 (bs, 1H), 4.56 (s, 2H), 4.09 (s, 2H), 1.93 (d, J = 1.4 Hz, 3H) | null | [('m', [], '9H', 7.41, 7.28), ('m', [], '1H', 7.26, 7.19), ('brs', [], '1H', 6.55, 6.55), ('s', [], '2H', 4.56, 4.56), ('s', [], '2H', 4.09, 4.09), ('d', ['1.4Hz'], '3H', 1.93, 1.93)] | 18 | 10 | 18 |
10.1002_adsc.202300665 | O(C1C=CCCC1)CC1C=CC=CC=1 | 6 | 6 | [0.14249844 0.52265629 0.19220719 0.58046876] | [0.14084148 0.59609376 0.85664758 0.64296876] | 1H NMR | 300 MHz | CDCl3 | 7.41-7.27 (m, 5H), 5.92-5.77 (m, 2H), 4.61, 4.55 (ABq, JAB = 12.0 Hz, 2H), 3.96 (bs, 1H), 2.13-1.93 (m, 2H), 1.90-1.70 (m, 3H), 1.65-1.48 (m, 1H) | null | [('m', [], '5H', 7.41, 7.27), ('m', [], '2H', 5.92, 5.77), ('ABq', ['12.0Hz'], '2H', 4.55, 4.55), ('brs', [], '1H', 3.96, 3.96), ('m', [], '2H', 2.13, 1.93), ('m', [], '3H', 1.9, 1.7), ('m', [], '1H', 1.65, 1.48)] | 16 | 10 | 16 |
10.1002_adsc.202300665 | c1ccc(COC/C=C/CCCCC)cc1 | 6 | 6 | [0.14166995 0.72539065 0.3410573 0.74179693] | [0.14028915 0.75625001 0.85609524 0.80390629] | 1H NMR | 300 MHz | CDCl3 | 7.37-7.27 (m, 5H), 5.79-5.67 (m, 1H), 5.65-5.53 (m, 1H), 4.50 (s, 2H), 3.97 (dd, J = 6.1, 1.0 Hz, 2H), 2.10-2.01 (m, 2H), 1.43-1.23 (m, 6H), 0.93-0.85 (m, 3H) | null | [('m', [], '5H', 7.37, 7.27), ('m', [], '1H', 5.79, 5.67), ('m', [], '1H', 5.65, 5.53), ('s', [], '2H', 4.5, 4.5), ('dd', ['6.1Hz', '1.0Hz'], '2H', 3.97, 3.97), ('m', [], '2H', 2.1, 2.01), ('m', [], '6H', 1.43, 1.23), ('m', [], '3H', 0.93, 0.85)] | 22 | 12 | 22 |
10.1002_adsc.202300665 | O(C/C=C/c1ccco1)Cc1ccccc1 | 7 | 7 | [0.14249844 0.11289063 0.29383398 0.14687501] | [0.14084148 0.16132813 0.85664758 0.20859375] | 1H NMR | 300 MHz | CDCl3 | 7.39-7.27 (m, 6H), 6.47 (dt, J = 15.8, 1.5 Hz, 1H), 6.37 (dd, J = 3.3, 1.9 Hz, 1H), 6.31-6.20 (m, 2H), 4.57 (s, 2H), 4.17 (dd, J = 5.8, 1.5 Hz, 2H) | null | [('m', [], '6H', 7.39, 7.27), ('dt', ['15.8Hz', '1.5Hz'], '1H', 6.47, 6.47), ('dd', ['3.3Hz', '1.9Hz'], '1H', 6.37, 6.37), ('m', [], '2H', 6.31, 6.2), ('s', [], '2H', 4.57, 4.57), ('dd', ['5.8Hz', '1.5Hz'], '2H', 4.17, 4.17)] | 14 | 10 | 14 |
10.1002_adsc.202300665 | O(C/C=C/c1cccs1)Cc1ccccc1 | 7 | 7 | [0.14249844 0.29140626 0.29383398 0.32343751] | [0.14028915 0.33828126 0.85609524 0.38593751] | 1H NMR | 300 MHz | CDCl3 | 7.39-7.28 (m, 5H), 7.20-7.12 (m, 1H), 6.98-6.94 (m, 2H), 6.77 (bd, J = 15.8 Hz, 1H), 6.17 (dt, J = 15.7, 6.0 Hz, 1H), 4.57 (s, 2H), 4.16 (dd, J = 6.0, 1.5 Hz, 2H) | null | [('m', [], '5H', 7.39, 7.28), ('m', [], '1H', 7.2, 7.12), ('m', [], '2H', 6.98, 6.94), ('brd', ['15.8Hz'], '1H', 6.77, 6.77), ('dt', ['15.7Hz', '6.0Hz'], '1H', 6.17, 6.17), ('s', [], '2H', 4.57, 4.57), ('dd', ['6.0Hz', '1.5Hz'], '2H', 4.16, 4.16)] | 14 | 10 | 14 |
10.1002_adsc.202300665 | c1ccc(COC/C=C/c2cc3ccccc3s2)cc1 | 7 | 7 | [0.14249844 0.46914064 0.33581025 0.51601564] | [0.14028915 0.53046879 0.85609524 0.57734379] | 1H NMR | 300 MHz | CDCl3 | 7.78-7.73 (m, 1H), 7.71-7.65 (m, 1H), 7.41-7.27 (m, 7H), 7.15 (s, 1H), 6.87 (bd, J = 15.8 Hz, 1H), 6.25 (dt, J = 15.7, 5.7 Hz, 1H), 4.60 (s, 2H), 4.21 (dd, J = 5.8, 1.6 Hz, 2H) | null | [('m', [], '1H', 7.78, 7.73), ('m', [], '1H', 7.71, 7.65), ('m', [], '7H', 7.41, 7.27), ('s', [], '1H', 7.15, 7.15), ('brd', ['15.8Hz'], '1H', 6.87, 6.87), ('dt', ['15.7Hz', '5.7Hz'], '1H', 6.25, 6.25), ('s', [], '2H', 4.6, 4.6), ('dd', ['5.8Hz', '1.6Hz'], '2H', 4.21, 4.21)] | 16 | 12 | 16 |
10.1002_adsc.202300665 | c1ccc(COC/C=C/c2cc3ccccc3s2)cc1 | 7 | 7 | [0.14249844 0.46914064 0.33581025 0.51601564] | [0.14028915 0.53046879 0.85609524 0.57734379] | 13C NMR | 75 MHz | CDCl3 | 142.1, 140.1, 139.0, 138.2, 128.6, 128.5 (2C), 127.9 (2C), 127.8, 125.9, 124.8, 124.5, 123.6, 123.0, 122.3, 72.5, 70.2 | null | [(142.1, None, None), (140.1, None, None), (139.0, None, None), (138.2, None, None), (128.6, None, None), (128.5, None, None), (127.9, None, None), (127.8, None, None), (125.9, None, None), (124.8, None, None), (124.5, None, None), (123.6, None, None), (123.0, None, None), (122.3, None, None), (72.5, None, None), (70.2... | 18 | 16 | 16 |
10.1002_adsc.202300665 | O(CC1C=CC=CC=1)CC1C(C2C=CC=CC=2)(C2C=CC=CC=2)C1 | 18 | 18 | [0.14249844 0.53281252 0.299081 0.61250004] | [0.13973684 0.62734376 0.8555429 0.70859381] | 1H NMR | 300 MHz | CDCl3 | 7.45-7.40 (m, 2H), 7.37-7.19 (m, 12H), 7.18-7.10 (m, 1H), 4.40, 4.34 (ABq, JAB = 11.9 Hz, 2H), 3.33 (dd, J = 10.1, 6.2 Hz, 1H), 3.20 (dd, J = 10.0, 7.8 Hz, 1H), 2.07-1.92 (m, 1H), 1.40-1.30 (m, 2H) | null | [('m', [], '2H', 7.45, 7.4), ('m', [], '12H', 7.37, 7.19), ('m', [], '1H', 7.18, 7.1), ('ABq', ['11.9Hz'], '2H', 4.34, 4.34), ('dd', ['10.1Hz', '6.2Hz'], '1H', 3.33, 3.33), ('dd', ['10.0Hz', '7.8Hz'], '1H', 3.2, 3.2), ('m', [], '1H', 2.07, 1.92), ('m', [], '2H', 1.4, 1.3)] | 22 | 10 | 22 |
10.1002_adsc.202300665 | O(CC1C=CC=CC=1)CC1C(C2C=CC=CC=2)(C2C=CC=CC=2)C1 | 18 | 18 | [0.14249844 0.53281252 0.299081 0.61250004] | [0.13973684 0.62734376 0.8555429 0.70859381] | 13C NMR | 75 MHz | CDCl3 | 146.7, 141.3, 138.6, 130.7 (2C), 128.5 (2C), 128.4 (2C), 128.4 (2C), 127.9 (2C), 127.8 (2C), 127.6, 126.7, 126.0, 73.1, 71.6, 35.8, 25.7, 18.5 | null | [(146.7, None, None), (141.3, None, None), (138.6, None, None), (130.7, None, None), (128.5, None, None), (128.4, None, None), (128.4, None, None), (127.9, None, None), (127.8, None, None), (127.6, None, None), (126.7, None, None), (126.0, None, None), (73.1, None, None), (71.6, None, None), (35.8, None, None), (25.7, ... | 23 | 13 | 17 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1ccccc1 | 2 | 2 | [0.14249844 0.16357422 0.30985125 0.23710939] | [0.13918451 0.25664064 0.88150191 0.38945315] | 1H NMR | 400 MHz | CDCl3 | 7.99-7.95 (m, 2H), 7.70-7.66 (m, 1H), 7.60-7.56 (m, 2H), 7.30-7.26 (m, 2H), 7.15-7.10 (m, 1H), 6.77-6.74 (m, 2H), 3.93 (s, 3H) | null | [('m', [], '2H', 7.99, 7.95), ('m', [], '1H', 7.7, 7.66), ('m', [], '2H', 7.6, 7.56), ('m', [], '2H', 7.3, 7.26), ('m', [], '1H', 7.15, 7.1), ('m', [], '2H', 6.77, 6.74), ('s', [], '3H', 3.93, 3.93)] | 13 | 7 | 13 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1ccccc1 | 2 | 2 | [0.14249844 0.16357422 0.30985125 0.23710939] | [0.13918451 0.25664064 0.88150191 0.38945315] | 13C NMR | 100 MHz | CDCl3 | 150.7, 145.5, 144.9, 134.3, 129.3, 129.2, 127.9, 125.1, 121.4, 57.3 | null | [(150.7, None, None), (145.5, None, None), (144.9, None, None), (134.3, None, None), (129.3, None, None), (129.2, None, None), (127.9, None, None), (125.1, None, None), (121.4, None, None), (57.3, None, None)] | 14 | 10 | 10 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.14249844 0.40312503 0.33056323 0.47656254] | [0.13918451 0.49609379 0.88150191 0.62890625] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.84 (m, 2H), 7.37-7.35 (m, 2H), 7.30-7.27 (m, 2H), 7.13-7.09 (m, 1H), 6.76-6.74 (m, 2H), 3.94 (s, 3H), 2.48 (s, 3H) | null | [('m', [], '2H', 7.86, 7.84), ('m', [], '2H', 7.37, 7.35), ('m', [], '2H', 7.3, 7.27), ('m', [], '1H', 7.13, 7.09), ('m', [], '2H', 6.76, 6.74), ('s', [], '3H', 3.94, 3.94), ('s', [], '3H', 2.48, 2.48)] | 15 | 7 | 15 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.14249844 0.40312503 0.33056323 0.47656254] | [0.13918451 0.49609379 0.88150191 0.62890625] | 13C NMR | 100 MHz | CDCl3 | 150.9, 145.6, 144.9, 142.6, 129.7, 129.2, 129.1, 128.0, 125.0, 121.4, 57.22, 21.89 | null | [(150.9, None, None), (145.6, None, None), (144.9, None, None), (142.6, None, None), (129.7, None, None), (129.2, None, None), (129.1, None, None), (128.0, None, None), (125.0, None, None), (121.4, None, None), (57.22, None, None), (21.89, None, None)] | 15 | 11 | 12 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1ccc(OC)cc1 | 2 | 2 | [0.14277459 0.63945315 0.35017058 0.71992192] | [0.13973684 0.73515628 0.88094957 0.86796878] | 1H NMR | 400 MHz | CDCl3 | 7.92-7.88 (m, 2H), 7.30-7.26 (m, 2H), 7.14-7.09 (m, 1H), 7.03-6.99 (m, 2H), 6.77-6.75 (m, 2H), 3.96 (s, 3H), 3.91 (s, 3H) | null | [('m', [], '2H', 7.92, 7.88), ('m', [], '2H', 7.3, 7.26), ('m', [], '1H', 7.14, 7.09), ('m', [], '2H', 7.03, 6.99), ('m', [], '2H', 6.77, 6.75), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 3.91, 3.91)] | 15 | 7 | 15 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1ccc(OC)cc1 | 2 | 2 | [0.14277459 0.63945315 0.35017058 0.71992192] | [0.13973684 0.73515628 0.88094957 0.86796878] | 13C NMR | 100 MHz | CDCl3 | 164.2, 151.1, 145.0, 137.1, 130.4, 129.3, 125.0, 121.4, 114.2, 57.2, 56.0 | null | [(164.2, None, None), (151.1, None, None), (145.0, None, None), (137.1, None, None), (130.4, None, None), (129.3, None, None), (125.0, None, None), (121.4, None, None), (114.2, None, None), (57.2, None, None), (56.0, None, None)] | 15 | 11 | 11 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1cccc(C)c1 | 3 | 3 | [0.14249844 0.11289063 0.33028706 0.18632814] | [0.13918451 0.20625001 0.88205425 0.33945315] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.84 (m, 2H), 7.37-7.35 (m, 2H), 7.31-7.28 (m, 2H), 7.12-7.05(m, 1H), 6.76-6.74 (m, 2H), 3.94 (s, 3H), 2.48 (s, 3H) | null | [('m', [], '2H', 7.86, 7.84), ('m', [], '2H', 7.37, 7.35), ('m', [], '2H', 7.31, 7.28), ('m', [], '1H', 7.12, 7.05), ('m', [], '2H', 6.76, 6.74), ('s', [], '3H', 3.94, 3.94), ('s', [], '3H', 2.48, 2.48)] | 15 | 9 | 15 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1cccc(C)c1 | 3 | 3 | [0.14249844 0.11289063 0.33028706 0.18632814] | [0.13918451 0.20625001 0.88205425 0.33945315] | 13C NMR | 100 MHz | CDCl3 | 151.0, 145.6, 145.0, 142.7, 129.7, 129.3, 129.2, 128.0, 125.0, 121.4, 57.2, 21.9 | null | [(151.0, None, None), (145.6, None, None), (145.0, None, None), (142.7, None, None), (129.7, None, None), (129.3, None, None), (129.2, None, None), (128.0, None, None), (125.0, None, None), (121.4, None, None), (57.2, None, None), (21.9, None, None)] | 15 | 13 | 12 |
10.1039_d4cc03570d | COC(=Nc1ccccc1)SS(=O)(=O)c1ccccc1C | 3 | 3 | [0.14249844 0.35234378 0.31040356 0.42578129] | [0.13918451 0.44453126 0.88150191 0.57890628] | 1H NMR | 400 MHz | CDCl3 | 7.98 (m , 2H), 7.67 (m, 1H), 7.58 (m, 2H), 7.16 (m, 1H), 7.10 (m, 1H), 7.04 (m, 1H), 6.60 (m, 1H), 3.96 (s, 3H), 2.07 (s, 3H) | null | [('m', [], '2H', 7.98, 7.98), ('m', [], '1H', 7.67, 7.67), ('m', [], '2H', 7.58, 7.58), ('m', [], '1H', 7.16, 7.16), ('m', [], '1H', 7.1, 7.1), ('m', [], '1H', 7.04, 7.04), ('m', [], '1H', 6.6, 6.6), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 2.07, 2.07)] | 15 | 9 | 15 |
10.1039_d4cc03570d | COC(=Nc1ccccc1)SS(=O)(=O)c1ccccc1C | 3 | 3 | [0.14249844 0.35234378 0.31040356 0.42578129] | [0.13918451 0.44453126 0.88150191 0.57890628] | 13C NMR | 100 MHz | CDCl3 | 150.3, 145.5, 143.5, 134.3, 130.8, 129.5, 129.2, 127.9, 126.6, 125.2, 120.9, 57.2, 17.7 | null | [(150.3, None, None), (145.5, None, None), (143.5, None, None), (134.3, None, None), (130.8, None, None), (129.5, None, None), (129.2, None, None), (127.9, None, None), (126.6, None, None), (125.2, None, None), (120.9, None, None), (57.2, None, None), (17.7, None, None)] | 15 | 13 | 13 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1ccc2ccccc2c1 | 3 | 3 | [0.14277459 0.59140627 0.34961824 0.66640626] | [0.13918451 0.68515631 0.88371117 0.84140631] | 1H NMR | 400 MHz | CDCl3 | 8.49-8.48 (m, 1H), 7.96-7.93 (m, 2H), 7.90-7.86 (m, 2H), 7.67-7.57 (m, 2H), 7.23-7.19 (m, 2H), 7.07-7.03 (m, 1H), 6.70-6.67 (m, 2H), 3.86 (s, 3H) | null | [('m', [], '1H', 8.49, 8.48), ('m', [], '2H', 7.96, 7.93), ('m', [], '2H', 7.9, 7.86), ('m', [], '2H', 7.67, 7.57), ('m', [], '2H', 7.23, 7.19), ('m', [], '1H', 7.07, 7.03), ('m', [], '2H', 6.7, 6.67), ('s', [], '3H', 3.86, 3.86)] | 15 | 11 | 15 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1)SS(=O)(=O)c1ccc2ccccc2c1 | 3 | 3 | [0.14277459 0.59140627 0.34961824 0.66640626] | [0.13918451 0.68515631 0.88371117 0.84140631] | 13C NMR | 100 MHz | CDCl3 | 144.9, 142.2, 135.5, 131.9, 129.9, 129.8, 129.7, 129.4, 129.3, 129.1, 128.2, 128.1, 125.0, 122.5, 121.4, 57.3 | null | [(144.9, None, None), (142.2, None, None), (135.5, None, None), (131.9, None, None), (129.9, None, None), (129.8, None, None), (129.7, None, None), (129.4, None, None), (129.3, None, None), (129.1, None, None), (128.2, None, None), (128.1, None, None), (125.0, None, None), (122.5, None, None), (121.4, None, None), (57.... | 18 | 16 | 16 |
10.1039_d4cc03570d | CO/C(=N/c1ccc(OC)cc1)SS(=O)(=O)c1ccc(C)cc1 | 4 | 4 | [0.14332691 0.47109376 0.3725395 0.54453127] | [0.14084148 0.56406252 0.88094957 0.69765626] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.83 (d, J = 8.4 Hz, 2H), 7.36-7.34 (m, 2H), 6.83-6.79 (m, 2H), 6.71-6.67 (m, 2H), 3.92 (s, 3H), 3.77 (s, 3H), 2.47 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.85, 7.83), ('m', [], '2H', 7.36, 7.34), ('m', [], '2H', 6.83, 6.79), ('m', [], '2H', 6.71, 6.67), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 2.47, 2.47)] | 17 | 7 | 17 |
10.1039_d4cc03570d | CO/C(=N/c1ccc(OC)cc1)SS(=O)(=O)c1ccc(C)cc1 | 4 | 4 | [0.14332691 0.47109376 0.3725395 0.54453127] | [0.14084148 0.56406252 0.88094957 0.69765626] | 13C NMR | 100 MHz | CDCl3 | 157.1, 150.9, 145.5, 142.7, 138.1, 129.7, 128.0, 122.5, 114.5, 57.2, 55.5, 21.9 | null | [(157.1, None, None), (150.9, None, None), (145.5, None, None), (142.7, None, None), (138.1, None, None), (129.7, None, None), (128.0, None, None), (122.5, None, None), (114.5, None, None), (57.2, None, None), (55.5, None, None), (21.9, None, None)] | 16 | 12 | 12 |
10.1039_d4cc03570d | CO/C(=N/c1ccc(Br)cc1)SS(=O)(=O)c1ccc(C)cc1 | 4 | 4 | [0.14277459 0.71054693 0.37088256 0.7839844 ] | [0.13918451 0.80312501 0.88039733 0.88906251] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.82 (m, 2H), 7.39-7.37 (m, 3H), 7.36-7.34 (m, 1H), 6.65-6.62 (m, 2H), 3.93 (s, 3H), 2.48 (s, 3H) | null | [('m', [], '2H', 7.86, 7.82), ('m', [], '3H', 7.39, 7.37), ('m', [], '1H', 7.36, 7.34), ('m', [], '2H', 6.65, 6.62), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 2.48, 2.48)] | 14 | 6 | 14 |
10.1039_d4cc03570d | CO/C(=N/c1ccc(Br)cc1)SS(=O)(=O)c1ccc(C)cc1 | 4 | 4 | [0.14277459 0.71054693 0.37088256 0.7839844 ] | [0.13918451 0.80312501 0.88039733 0.88906251] | 13C NMR | 100 MHz | CDCl3 | 151.5, 145.8, 144.1, 142.6, 132.3, 129.8, 128.0, 123.2, 118.2, 57.4, 21.9 | null | [(151.5, None, None), (145.8, None, None), (144.1, None, None), (142.6, None, None), (132.3, None, None), (129.8, None, None), (128.0, None, None), (123.2, None, None), (118.2, None, None), (57.4, None, None), (21.9, None, None)] | 15 | 11 | 11 |
10.1039_d4cc03570d | CO/C(=N/c1ccc(Cl)cc1)SS(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.14277459 0.16054689 0.37143488 0.23476564] | [0.13918451 0.25351565 0.88039733 0.38632815] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.82 (m, 2H), 7.37-7.35 (m, 2H), 7.25-7.22 (m, 2H), 6.71-6.67 (m, 2H), 3.93 (s, 3H), 2.48 (s, 3H) | null | [('m', [], '2H', 7.86, 7.82), ('m', [], '2H', 7.37, 7.35), ('m', [], '2H', 7.25, 7.22), ('m', [], '2H', 6.71, 6.67), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 2.48, 2.48)] | 14 | 6 | 14 |
10.1039_d4cc03570d | CO/C(=N/c1ccc(Cl)cc1)SS(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.14277459 0.16054689 0.37143488 0.23476564] | [0.13918451 0.25351565 0.88039733 0.38632815] | 13C NMR | 100 MHz | CDCl3 | 151.5, 145.7, 143.5, 142.5, 130.3, 129.7, 129.3, 127.9, 122.7, 57.3, 21.8 | null | [(151.5, None, None), (145.7, None, None), (143.5, None, None), (142.5, None, None), (130.3, None, None), (129.7, None, None), (129.3, None, None), (127.9, None, None), (122.7, None, None), (57.3, None, None), (21.8, None, None)] | 15 | 11 | 11 |
10.1039_d4cc03570d | CO/C(=N/c1ccc(F)cc1)SS(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.14443155 0.40000002 0.3609408 0.47421877] | [0.13973684 0.49296878 0.88094957 0.64921878] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.83 (m, 2H), 7.37-7.35 (m, 2H), 6.99-6.94 (m, 2H), 6.73-6.69 (m, 2H), 3.93 (s, 3H), 2.47(s, 3H) | null | [('m', [], '2H', 7.85, 7.83), ('m', [], '2H', 7.37, 7.35), ('m', [], '2H', 6.99, 6.94), ('m', [], '2H', 6.73, 6.69), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 2.47, 2.47)] | 14 | 6 | 14 |
10.1039_d4cc03570d | CO/C(=N/c1ccc(F)cc1)SS(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.14443155 0.40000002 0.3609408 0.47421877] | [0.13973684 0.49296878 0.88094957 0.64921878] | 13C NMR | 100 MHz | CDCl3 | 160.3 (d, J = 242), 151.5, 145.7, 142.6, 141.10, 141.07, 129.9, 128.0, 123.0, 122.8, 115.5 (d, J = 21.0), 57.3, 21.9 | null | [(160.3, 'd', 242.0), (151.5, None, None), (145.7, None, None), (142.6, None, None), (141.1, None, None), (141.07, None, None), (129.9, None, None), (128.0, None, None), (123.0, None, None), (122.8, None, None), (115.5, 'd', 21.0), (57.3, None, None), (21.9, None, None)] | 15 | 11 | 13 |
10.1039_d4cc03570d | CO/C(=N/c1ccc(F)cc1)SS(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.14443155 0.40000002 0.3609408 0.47421877] | [0.13973684 0.49296878 0.88094957 0.64921878] | 19F NMR | 376 MHz | not_known | -116.05 | null | [(-116.05, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03570d | CO/C(=N/c1ccc(C(F)(F)F)cc1)SS(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.14498388 0.66328129 0.38137661 0.73671876] | [0.13918451 0.75546881 0.88150191 0.91015632] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.83 (m, 2H), 7.54-7.52 (m, 2H), 7.38-7.36 (m, 2H), 6.86-6.84 (m, 2H), 3.96 (s, 3H), 2.48 (s, 3H) | null | [('m', [], '2H', 7.85, 7.83), ('m', [], '2H', 7.54, 7.52), ('m', [], '2H', 7.38, 7.36), ('m', [], '2H', 6.86, 6.84), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 2.48, 2.48)] | 14 | 6 | 14 |
10.1039_d4cc03570d | CO/C(=N/c1ccc(C(F)(F)F)cc1)SS(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.14498388 0.66328129 0.38137661 0.73671876] | [0.13918451 0.75546881 0.88150191 0.91015632] | 19F NMR | 376 MHz | not_known | -61.90 | null | [(-61.9, None, None)] | 3 | 1 | 1 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1C)SS(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.14249844 0.10351563 0.33028706 0.19414064] | [0.14028915 0.20625001 0.88260659 0.36093752] | 1H NMR | 400 MHz | CDCl3 | 7.87-7.85 (m, 2H), 7.37-7.35 (m, 2H), 7.17-7.15 (m, 1H), 7.12-7.08 (m, 1H), 7.07-7.02 (m, 1H), 6.63-6.60 (m, 1H), 3.98 (s, 3H), 2.47 (s, 3H), 2.08 (s, 3H) | null | [('m', [], '2H', 7.87, 7.85), ('m', [], '2H', 7.37, 7.35), ('m', [], '1H', 7.17, 7.15), ('m', [], '1H', 7.12, 7.08), ('m', [], '1H', 7.07, 7.02), ('m', [], '1H', 6.63, 6.6), ('s', [], '3H', 3.98, 3.98), ('s', [], '3H', 2.47, 2.47), ('s', [], '3H', 2.08, 2.08)] | 17 | 9 | 17 |
10.1039_d4cc03570d | CO/C(=N/c1ccccc1C)SS(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.14249844 0.10351563 0.33028706 0.19414064] | [0.14028915 0.20625001 0.88260659 0.36093752] | 13C NMR | 100 MHz | CDCl3 | 150.5, 145.6, 143.5, 142.6, 130.7, 129.7, 129.4, 127.9, 126.6, 125.1, 120.8, 57.2, 21.8, 17.8 | null | [(150.5, None, None), (145.6, None, None), (143.5, None, None), (142.6, None, None), (130.7, None, None), (129.7, None, None), (129.4, None, None), (127.9, None, None), (126.6, None, None), (125.1, None, None), (120.8, None, None), (57.2, None, None), (21.8, None, None), (17.8, None, None)] | 16 | 14 | 14 |
10.1039_d4cc03570d | COC(=Nc1ccccc1Cl)SS(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.14222228 0.36914066 0.33056323 0.45664065] | [0.14028915 0.46914064 0.88039733 0.60273442] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.84 (m, 2H), 7.37-7.34 (m, 3H), 7.20-7.15 (m, 1H), 7.07-7.03 (m, 1H), 6.79-6.77 (m, 1H), 3.99 (s, 3H), 2.48 (s, 3H) | null | [('m', [], '2H', 7.86, 7.84), ('m', [], '3H', 7.37, 7.34), ('m', [], '1H', 7.2, 7.15), ('m', [], '1H', 7.07, 7.03), ('m', [], '1H', 6.79, 6.77), ('s', [], '3H', 3.99, 3.99), ('s', [], '3H', 2.48, 2.48)] | 14 | 8 | 14 |
10.1039_d4cc03570d | COC(=Nc1ccccc1Cl)SS(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.14222228 0.36914066 0.33056323 0.45664065] | [0.14028915 0.46914064 0.88039733 0.60273442] | 13C NMR | 100 MHz | CDCl3 | 152.7, 145.7, 142.5, 142.2, 130.1, 129.8, 128.0, 127.5, 126.1, 125.9, 122.7, 57.6, 21.9 | null | [(152.7, None, None), (145.7, None, None), (142.5, None, None), (142.2, None, None), (130.1, None, None), (129.8, None, None), (128.0, None, None), (127.5, None, None), (126.1, None, None), (125.9, None, None), (122.7, None, None), (57.6, None, None), (21.9, None, None)] | 15 | 13 | 13 |
10.1039_d4cc03570d | CO/C(=N/c1cccc(C)c1)SS(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.14194611 0.61562501 0.35017058 0.68906256] | [0.14028915 0.70859381 0.88094957 0.84218751] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.84 (m, 2H), 7.37-7.35 (m, 2H), 7.17-7.14 (m, 1H), 6.94-6.92 (m, 1H), 6.57-6.53 (m, 2H), 3.93 (s, 3H), 2.48 (s, 3H), 2.31 (s, 3H) | null | [('m', [], '2H', 7.86, 7.84), ('m', [], '2H', 7.37, 7.35), ('m', [], '1H', 7.17, 7.14), ('m', [], '1H', 6.94, 6.92), ('m', [], '2H', 6.57, 6.53), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 2.48, 2.48), ('s', [], '3H', 2.31, 2.31)] | 17 | 9 | 17 |
10.1039_d4cc03570d | CO/C(=N/c1cccc(C)c1)SS(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.14194611 0.61562501 0.35017058 0.68906256] | [0.14028915 0.70859381 0.88094957 0.84218751] | 13C NMR | 100 MHz | CDCl3 | 150.7, 145.5, 144.8, 142.6, 139.2, 129.6, 129.0, 127.9, 125.7, 121.9, 118.3, 57.1, 21.8, 21.4 | null | [(150.7, None, None), (145.5, None, None), (144.8, None, None), (142.6, None, None), (139.2, None, None), (129.6, None, None), (129.0, None, None), (127.9, None, None), (125.7, None, None), (121.9, None, None), (118.3, None, None), (57.1, None, None), (21.8, None, None), (21.4, None, None)] | 16 | 14 | 14 |
10.1039_d4cc03570d | CO/C(=N/c1cccc(Cl)c1)SS(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.14360308 0.11269532 0.36121697 0.18671876] | [0.14028915 0.20625001 0.88039733 0.33984379] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.84 (m, 2H), 7.37-7.33 (m, 3H), 7.20-7.16 (m, 1H), 7.07-7.03 (m, 1H), 6.79-6.77 (m, 1H), 3.99 (s, 3H), 2.48 (s, 3H) | null | [('m', [], '2H', 7.86, 7.84), ('m', [], '3H', 7.37, 7.33), ('m', [], '1H', 7.2, 7.16), ('m', [], '1H', 7.07, 7.03), ('m', [], '1H', 6.79, 6.77), ('s', [], '3H', 3.99, 3.99), ('s', [], '3H', 2.48, 2.48)] | 14 | 8 | 14 |
10.1039_d4cc03570d | CO/C(=N/c1cccc(Cl)c1)SS(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.14360308 0.11269532 0.36121697 0.18671876] | [0.14028915 0.20625001 0.88039733 0.33984379] | 13C NMR | 100 MHz | CDCl3 | 152.7, 145.7, 142.5, 142.2, 130.0, 129.7, 128.0, 127.5, 126.1, 125.8, 122.7, 57.6, 21.8 | null | [(152.7, None, None), (145.7, None, None), (142.5, None, None), (142.2, None, None), (130.0, None, None), (129.7, None, None), (128.0, None, None), (127.5, None, None), (126.1, None, None), (125.8, None, None), (122.7, None, None), (57.6, None, None), (21.8, None, None)] | 15 | 13 | 13 |
10.1039_d4cc03570d | CO/C(=N/c1cccc2ccccc12)SS(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.14305075 0.35000001 0.35017058 0.44648438] | [0.13918451 0.46484379 0.88150191 0.62265631] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.81 (m, 3H), 7.77-7.75 (m, 1H), 7.65-7.63 (m, 1H), 7.53-7.48 (m, 1H), 7.47-7.43 (m, 1H), 7.38-7.31 (m, 3H), 6.81-6.78 (m, 1H), 4.12 (s, 3H), 2.46 (s, 3H) | null | [('m', [], '3H', 7.84, 7.81), ('m', [], '1H', 7.77, 7.75), ('m', [], '1H', 7.65, 7.63), ('m', [], '1H', 7.53, 7.48), ('m', [], '1H', 7.47, 7.43), ('m', [], '3H', 7.38, 7.31), ('m', [], '1H', 6.81, 6.78), ('s', [], '3H', 4.12, 4.12), ('s', [], '3H', 2.46, 2.46)] | 17 | 11 | 17 |
10.1039_d4cc03570d | CO/C(=N/c1cccc2ccccc12)SS(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.14305075 0.35000001 0.35017058 0.44648438] | [0.13918451 0.46484379 0.88150191 0.62265631] | 13C NMR | 100 MHz | CDCl3 | 145.5, 142.5, 141.3, 134.2, 129.7, 128.1, 127.9, 127.0, 126.6, 126.0, 125.6, 125.3, 123.3, 116.6, 57.5, 21 | null | [(145.5, None, None), (142.5, None, None), (141.3, None, None), (134.2, None, None), (129.7, None, None), (128.1, None, None), (127.9, None, None), (127.0, None, None), (126.6, None, None), (126.0, None, None), (125.6, None, None), (125.3, None, None), (123.3, None, None), (116.6, None, None), (57.5, None, None), (21.0... | 19 | 17 | 16 |
10.1039_d4cc03570d | CCO/C(=N/c1ccccc1)SS(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.14249844 0.63515626 0.33028706 0.70859381] | [0.13918451 0.72812506 0.88150191 0.86171876] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.86 (m, 2H), 7.36-7.34 (m, 2H), 7.29-7.26 (m, 2H), 7.13-7.10 (m, 1H), 6.79-6.75 (m, 2H), 4.41-4.37 (m, 2H), 2.47 (s, 3H), 1.37-1.34 (s, 3H) | null | [('m', [], '2H', 7.88, 7.86), ('m', [], '2H', 7.36, 7.34), ('m', [], '2H', 7.29, 7.26), ('m', [], '1H', 7.13, 7.1), ('m', [], '2H', 6.79, 6.75), ('m', [], '2H', 4.41, 4.37), ('s', [], '3H', 2.47, 2.47), ('s', [], '3H', 1.37, 1.34)] | 17 | 8 | 17 |
10.1039_d4cc03570d | CCO/C(=N/c1ccccc1)SS(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.14249844 0.63515626 0.33028706 0.70859381] | [0.13918451 0.72812506 0.88150191 0.86171876] | 13C NMR | 100 MHz | CDCl3 | 150.2, 145.5, 145.1, 142.6, 129.6, 129.2, 128.0, 124.9, 121.4, 66.8, 21.9, 14.0 | null | [(150.2, None, None), (145.5, None, None), (145.1, None, None), (142.6, None, None), (129.6, None, None), (129.2, None, None), (128.0, None, None), (124.9, None, None), (121.4, None, None), (66.8, None, None), (21.9, None, None), (14.0, None, None)] | 16 | 12 | 12 |
10.1039_d4cc03570d | Cc1ccc(S(=O)(=O)SC(=Nc2ccccc2)OCc2ccccc2)cc1 | 8 | 8 | [0.14305075 0.11054688 0.33139171 0.20683595] | [0.14028915 0.22578126 0.88150191 0.38125001] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.53(m, 2H), 7.45-7.42 (m, 5H), 7.32-7.29 (m, 2H), 7.16-7.12 (m, 1H), 7.03-7.01 (m, 2H), 6.81-6.80 (m, 2H), 5.33 (s, 2H), 2.38 (s, 3H) | null | [('m', [], '2H', 7.55, 7.53), ('m', [], '5H', 7.45, 7.42), ('m', [], '2H', 7.32, 7.29), ('m', [], '1H', 7.16, 7.12), ('m', [], '2H', 7.03, 7.01), ('m', [], '2H', 6.81, 6.8), ('s', [], '2H', 5.33, 5.33), ('s', [], '3H', 2.38, 2.38)] | 19 | 10 | 19 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.