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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccc(Br)cc2O)c2ccccc21 | 7 | 7 | [0.05978859 0.27421876 0.20173469 0.38007813] | [0.05744123 0.42968754 0.94225705 0.61015628] | 1H NMR | 600 MHz | DMSO-d6 | 12.19 (br s, 1H), 10.25 (s, 1H), 7.55 (d, J = 7.8 Hz, 1H), 7.49 (d, J = 7.8 Hz, 1H), 7.35-7.31 (m, 2H), 7.18-7.12 (m, 2H), 7.08-7.05 (m, 2H), 6.96 (dd, J1 = 8.4 Hz, J2 = 1.8 Hz, 1H), 6.88 (d, J = 1.8 Hz, 1H), 6.56 (d, J = 8.4 Hz, 1H), 3.23 (s, 3H) | null | [('brs', [], '1H', 12.19, 12.19), ('s', [], '1H', 10.25, 10.25), ('d', ['7.8Hz'], '1H', 7.55, 7.55), ('d', ['7.8Hz'], '1H', 7.49, 7.49), ('m', [], '2H', 7.35, 7.31), ('m', [], '2H', 7.18, 7.12), ('m', [], '2H', 7.08, 7.05), ('dd', "['8.4Hz', '1.8Hz']", '1H', 6.96, 6.96), ('d', ['1.8Hz'], '1H', 6.88, 6.88), ('d', ['8.4H... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccc(Br)cc2O)c2ccccc21 | 7 | 7 | [0.05978859 0.27421876 0.20173469 0.38007813] | [0.05744123 0.42968754 0.94225705 0.61015628] | 13C NMR | 100 MHz | DMSO-d6 | 175.4, 156.4, 150.7, 144.2, 142.7, 135.6, 132.5, 131.3, 130.4, 128.7, 127.0, 126.6, 122.8, 122.7, 122.2, 121.7, 119.3, 118.8, 112.4, 108.8, 57.1, 27.1 | null | [(175.4, None, None), (156.4, None, None), (150.7, None, None), (144.2, None, None), (142.7, None, None), (135.6, None, None), (132.5, None, None), (131.3, None, None), (130.4, None, None), (128.7, None, None), (127.0, None, None), (126.6, None, None), (122.8, None, None), (122.7, None, None), (122.2, None, None), (121... | 22 | 22 | 22 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2c(O)cccc2F)c2ccccc21 | 7 | 7 | [0.05951243 0.62734376 0.2003539 0.71796879] | [0.05744123 0.76914068 0.94004779 0.91875003] | 1H NMR | 400 MHz | DMSO-d6 | 12.33 (br s, 1H), 10.23 (s, 1H), 7.44 (br s, 2H), 7.35-7.31 (m, 2H), 7.18-7.03 (m, 5H), 6.63-6.58 (m, 2H), 3.16 (s, 3H) | null | [('brs', [], '1H', 12.33, 12.33), ('s', [], '1H', 10.23, 10.23), ('brs', [], '2H', 7.44, 7.44), ('m', [], '2H', 7.35, 7.31), ('m', [], '5H', 7.18, 7.03), ('m', [], '2H', 6.63, 6.58), ('s', [], '3H', 3.16, 3.16)] | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2c(O)cccc2F)c2ccccc21 | 7 | 7 | [0.05951243 0.62734376 0.2003539 0.71796879] | [0.05744123 0.76914068 0.94004779 0.91875003] | 13C NMR | 150 MHz | DMSO-d6 | 174.7, 162.0 (d, 1JC-F = 244.2 Hz), 157.5, 152.2, 144.1, 142.7, 136.0, 130.5, 129.9 (d, 3JC-F = 11.6 Hz), 128.9, 126.3, 122.9, 122.3, 121.2, 119.0 (d, 3JC-F = 8.7 Hz), 114.4 (d, 2JC-F = 13.1 Hz), 112.7, 111.8, 108.9, 107.2 (d, 2JC-F = 24.8 Hz), 54.4, 27.1 | null | [(174.7, None, None), (162.0, 'd', 244.2), (157.5, None, None), (152.2, None, None), (144.1, None, None), (142.7, None, None), (136.0, None, None), (130.5, None, None), (129.9, 'd', 11.6), (128.9, None, None), (126.3, None, None), (122.9, None, None), (122.3, None, None), (121.2, None, None), (119.0, 'd', 8.7), (114.4,... | 22 | 22 | 22 |
10.1039_d3qo00502j | COc1cccc(C2(c3nc4ccccc4[nH]3)C(=O)N(C)c3ccccc32)c1O | 8 | 8 | [0.05958147 0.11035157 0.19883503 0.21777346] | [0.05688891 0.26718752 0.94170471 0.44843751] | 1H NMR | 400 MHz | DMSO-d6 | 12.15 (br s, 1H), 8.88 (s, 1H), 7.52 (br s, 2H), 7.37 (d, J = 7.6 Hz, 1H), 7.30 (t, J = 7.6 Hz, 1H), 7.15 (br s, 2H), 7.07-7.04 (m, 2H), 6.91 (d, J = 8.0 Hz, 1H), 6.70 (t, J = 8.0 Hz, 1H), 6.23 (d, J = 7.6 Hz, 1H), 3.71 (s, 3H), 3.22 (s, 3H) | null | [('brs', [], '1H', 12.15, 12.15), ('s', [], '1H', 8.88, 8.88), ('brs', [], '2H', 7.52, 7.52), ('d', ['7.6Hz'], '1H', 7.37, 7.37), ('t', ['7.6Hz'], '1H', 7.3, 7.3), ('brs', [], '2H', 7.15, 7.15), ('m', [], '2H', 7.07, 7.04), ('d', ['8.0Hz'], '1H', 6.91, 6.91), ('t', ['8.0Hz'], '1H', 6.7, 6.7), ('d', ['7.6Hz'], '1H', 6.2... | 19 | 15 | 19 |
10.1039_d3qo00502j | COc1cccc(C2(c3nc4ccccc4[nH]3)C(=O)N(C)c3ccccc32)c1O | 8 | 8 | [0.05958147 0.11035157 0.19883503 0.21777346] | [0.05688891 0.26718752 0.94170471 0.44843751] | 13C NMR | 100 MHz | DMSO-d6 | 175.7, 151.4, 148.3, 144.6, 144.1, 142.7, 135.6, 131.0, 128.6, 127.2, 126.7, 122.6, 121.7, 121.6, 121.2, 119.5, 119.1, 112.3, 112.0, 108.7, 57.5, 56.4, 27.1 | null | [(175.7, None, None), (151.4, None, None), (148.3, None, None), (144.6, None, None), (144.1, None, None), (142.7, None, None), (135.6, None, None), (131.0, None, None), (128.6, None, None), (127.2, None, None), (126.7, None, None), (122.6, None, None), (121.7, None, None), (121.6, None, None), (121.2, None, None), (119... | 23 | 23 | 23 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cccc(F)c2O)c2ccccc21 | 8 | 8 | [0.05965051 0.46640627 0.20684366 0.56953129] | [0.05744123 0.61875006 0.94225705 0.83281253] | 1H NMR | 400 MHz | DMSO-d6 | 12.23 (br s, 1H), 9.97 (s, 1H), 7.54 (br s, 2H), 7.37 (d, J = 7.2 Hz, 1H), 7.35-7.31 (m, 1H), 7.16-7.06 (m, 5H), 6.79-6.74 (m, 1H), 6.47 (d, J = 8.0 Hz, 1H), 3.25 (s, 3H) | null | [('brs', [], '1H', 12.23, 12.23), ('s', [], '1H', 9.97, 9.97), ('brs', [], '2H', 7.54, 7.54), ('d', ['7.2Hz'], '1H', 7.37, 7.37), ('m', [], '1H', 7.35, 7.31), ('m', [], '5H', 7.16, 7.06), ('m', [], '1H', 6.79, 6.74), ('d', ['8.0Hz'], '1H', 6.47, 6.47), ('s', [], '3H', 3.25, 3.25)] | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cccc(F)c2O)c2ccccc21 | 8 | 8 | [0.05965051 0.46640627 0.20684366 0.56953129] | [0.05744123 0.61875006 0.94225705 0.83281253] | 13C NMR | 100 MHz | DMSO-d6 | 175.4, 152.2 (d, 1JC-F = 237.0 Hz), 150.1, 144.0, 143.0 (d, 2JC-F = 16.4 Hz), 142.6, 135.5, 130.5, 130.3 (d, 4JC-F = 1.9 Hz), 128.8, 126.6, 125.0, 122.8, 121.6, 119.5 (d, 3JC-F = 6.9 Hz), 119.3, 118.4, 115.9 (d, 2JC-F = 17.9 Hz), 112.3, 108.9, 57.5 (d, 4JC-F = 3.2 Hz), 27.2 | null | [(175.4, None, None), (152.2, 'd', 237.0), (150.1, None, None), (144.0, None, None), (143.0, 'd', 16.4), (142.6, None, None), (135.5, None, None), (130.5, None, None), (130.3, 'd', 1.9), (128.8, None, None), (126.6, None, None), (125.0, None, None), (122.8, None, None), (121.6, None, None), (119.5, 'd', 6.9), (119.3, N... | 22 | 22 | 22 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cccc(F)c2O)c2ccccc21 | 8 | 8 | [0.05965051 0.46640627 0.20684366 0.56953129] | [0.05744123 0.61875006 0.94225705 0.83281253] | 19F NMR | 376 MHz | DMSO-d6 | -135.30--135.34 (m) | null | [([-135.3, -135.34], 'm', None)] | 1 | 1 | 1 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cccc(Cl)c2O)c2ccccc21 | 9 | 9 | [0.06068611 0.04550782 0.21319533 0.15156251] | [0.05578427 0.18750002 0.93949546 0.38085941] | 1H NMR | 400 MHz | DMSO-d6 | 12.24 (br s, 1H), 9.81 (br s, 1H), 7.54 (br s, 2H), 7.38-7.32 (m, 3H), 7.16-7.06 (m, 4H), 6.82 (t, J = 8.0 Hz, 1H), 6.63 (d, J = 8.0 Hz, 1H), 3.26 (s, 3H) | null | [('brs', [], '1H', 12.24, 12.24), ('brs', [], '1H', 9.81, 9.81), ('brs', [], '2H', 7.54, 7.54), ('m', [], '3H', 7.38, 7.32), ('m', [], '4H', 7.16, 7.06), ('t', ['8.0Hz'], '1H', 6.82, 6.82), ('d', ['8.0Hz'], '1H', 6.63, 6.63), ('s', [], '3H', 3.26, 3.26)] | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cccc(Cl)c2O)c2ccccc21 | 9 | 9 | [0.06068611 0.04550782 0.21319533 0.15156251] | [0.05578427 0.18750002 0.93949546 0.38085941] | 13C NMR | 100 MHz | DMSO-d6 | 175.7, 151.1, 151.0, 144.0, 142.7, 135.6, 130.3, 130.1, 129.9, 128.9, 128.5, 126.6, 122.9, 122.7, 122.0, 121.7, 120.9, 119.2, 112.4, 109.1, 57.9, 27.2 | null | [(175.7, None, None), (151.1, None, None), (151.0, None, None), (144.0, None, None), (142.7, None, None), (135.6, None, None), (130.3, None, None), (130.1, None, None), (129.9, None, None), (128.9, None, None), (128.5, None, None), (126.6, None, None), (122.9, None, None), (122.7, None, None), (122.0, None, None), (121... | 22 | 22 | 22 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cc3ccccc3cc2O)c2ccccc21 | 9 | 9 | [0.05965051 0.39960938 0.19938734 0.51210939] | [0.05744123 0.56250004 0.94280939 0.74218757] | 1H NMR | 600 MHz | DMSO-d6 | 12.30 (br s, 1H), 10.11 (s, 1H), 7.67 (d, J = 8.4 Hz, 1H), 7.63 (d, J = 7.8 Hz, 1H), 7.58-7.55 (m, 2H), 7.43-7.38 (m, 2H), 7.34 (t, J = 7.8 Hz, 1H), 7.28 (s, 1H), 7.24-7.20 (m, 3H), 7.11-7.05 (m, 3H), 3.29 (s, 3H) | null | [('brs', [], '1H', 12.3, 12.3), ('s', [], '1H', 10.11, 10.11), ('d', ['8.4Hz'], '1H', 7.67, 7.67), ('d', ['7.8Hz'], '1H', 7.63, 7.63), ('m', [], '2H', 7.58, 7.55), ('m', [], '2H', 7.43, 7.38), ('t', ['7.8Hz'], '1H', 7.34, 7.34), ('s', [], '1H', 7.28, 7.28), ('m', [], '3H', 7.24, 7.2), ('m', [], '3H', 7.11, 7.05), ('s',... | 19 | 17 | 19 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2cc3ccccc3cc2O)c2ccccc21 | 9 | 9 | [0.05965051 0.39960938 0.19938734 0.51210939] | [0.05744123 0.56250004 0.94280939 0.74218757] | 13C NMR | 150 MHz | DMSO-d6 | 175.8, 153.6, 151.2, 144.3, 142.8, 135.7, 134.5, 130.9, 130.1, 129.2, 128.7, 128.2, 127.7, 127.0, 126.6, 125.8, 123.7, 122.8, 122.7, 121.7, 119.3, 112.4, 110.2, 108.8, 58.1, 27.2 | null | [(175.8, None, None), (153.6, None, None), (151.2, None, None), (144.3, None, None), (142.8, None, None), (135.7, None, None), (134.5, None, None), (130.9, None, None), (130.1, None, None), (129.2, None, None), (128.7, None, None), (128.2, None, None), (127.7, None, None), (127.0, None, None), (126.6, None, None), (125... | 26 | 26 | 26 |
10.1039_d3qo00502j | Cc1ccc2c(c1)C(c1nc3ccccc3[nH]1)(c1ccccc1O)C(=O)N2C | 9 | 9 | [0.06027186 0.7605469 0.21043373 0.85781251] | [0.05688891 0.87890632 0.77435195 0.89296876] | 1H NMR | 600 MHz | DMSO-d6 | 12.12 (br s, 1H), 9.66 (s, 1H), 7.57 (d, J = 7.8 Hz, 1H), 7.50 (d, J = 7.2 Hz, 1H), 7.17-7.10 (m, 5H), 6.94 (d, J = 7.8 Hz, 1H), 6.74-6.72 (m, 2H), 6.60 (d, J = 7.2 Hz, 1H), 3.20 (s, 3H), 2.27 (s, 3H) | null | [('brs', [], '1H', 12.12, 12.12), ('s', [], '1H', 9.66, 9.66), ('d', ['7.8Hz'], '1H', 7.57, 7.57), ('d', ['7.2Hz'], '1H', 7.5, 7.5), ('m', [], '5H', 7.17, 7.1), ('d', ['7.8Hz'], '1H', 6.94, 6.94), ('m', [], '2H', 6.74, 6.72), ('d', ['7.2Hz'], '1H', 6.6, 6.6), ('s', [], '3H', 3.2, 3.2), ('s', [], '3H', 2.27, 2.27)] | 19 | 15 | 19 |
10.1039_d3qo00502j | Cc1ccc2c(c1)C(c1nc3ccccc3[nH]1)(c1ccccc1O)C(=O)N2C | 9 | 9 | [0.06027186 0.7605469 0.21043373 0.85781251] | [0.05688891 0.87890632 0.77435195 0.89296876] | 13C NMR | 100 MHz | DMSO-d6 | 175.9, 155.2, 151.3, 142.7, 141.9, 135.6, 131.4, 130.9, 129.6, 129.4, 128.8, 127.5, 127.2, 122.7, 121.6, 119.4, 119.2, 116.4, 112.4, 108.4, 57.6, 27.1, 21.3 | null | [(175.9, None, None), (155.2, None, None), (151.3, None, None), (142.7, None, None), (141.9, None, None), (135.6, None, None), (131.4, None, None), (130.9, None, None), (129.6, None, None), (129.4, None, None), (128.8, None, None), (127.5, None, None), (127.2, None, None), (122.7, None, None), (121.6, None, None), (119... | 23 | 23 | 23 |
10.1039_d3qo00502j | COc1ccc2c(c1)C(c1nc3ccccc3[nH]1)(c1ccccc1O)C(=O)N2C | 10 | 10 | [0.05944339 0.24101564 0.20573902 0.33789066] | [0.05688891 0.38906251 0.94115247 0.56796877] | 1H NMR | 400 MHz | DMSO-d6 | 12.16 (br s, 1H), 9.68 (s, 1H), 7.57-7.50 (m, 2H), 7.15-7.12 (m, 3H), 6.98-6.96 (m, 2H), 6.89 (d, J = 8.4 Hz, 1H), 6.75-6.74 (m, 2H), 6.63 (d, J = 7.2 Hz, 1H), 3.69 (s, 3H), 3.20 (s, 3H) | null | [('brs', [], '1H', 12.16, 12.16), ('s', [], '1H', 9.68, 9.68), ('m', [], '2H', 7.57, 7.5), ('m', [], '3H', 7.15, 7.12), ('m', [], '2H', 6.98, 6.96), ('d', ['8.4Hz'], '1H', 6.89, 6.89), ('m', [], '2H', 6.75, 6.74), ('d', ['7.2Hz'], '1H', 6.63, 6.63), ('s', [], '3H', 3.69, 3.69), ('s', [], '3H', 3.2, 3.2)] | 19 | 15 | 19 |
10.1039_d3qo00502j | COc1ccc2c(c1)C(c1nc3ccccc3[nH]1)(c1ccccc1O)C(=O)N2C | 10 | 10 | [0.05944339 0.24101564 0.20573902 0.33789066] | [0.05688891 0.38906251 0.94115247 0.56796877] | 13C NMR | 100 MHz | DMSO-d6 | 175.5, 155.7, 155.4, 151.3, 142.7, 137.8, 135.6, 132.3, 129.54, 129.49, 127.2, 122.7, 121.6, 119.4, 119.2, 116.4, 114.4, 112.3, 108.9, 57.9, 55.9, 27.2 | null | [(175.5, None, None), (155.7, None, None), (155.4, None, None), (151.3, None, None), (142.7, None, None), (137.8, None, None), (135.6, None, None), (132.3, None, None), (129.54, None, None), (129.49, None, None), (127.2, None, None), (122.7, None, None), (121.6, None, None), (119.4, None, None), (119.2, None, None), (1... | 23 | 23 | 22 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2cc(F)ccc21 | 10 | 10 | [0.05958147 0.58515629 0.19883503 0.67890629] | [0.05744123 0.72695314 0.93894312 0.87656256] | 1H NMR | 400 MHz | DMSO-d6 | 12.23 (br s, 1H), 9.76 (s, 1H), 7.55 (br s, 2H), 7.20-7.13 (m, 5H), 7.09-7.06 (m, 1H), 6.77-6.74 (m, 2H), 6.61 (d, J = 6.8 Hz, 1H), 3.23 (s, 3H) | null | [('brs', [], '1H', 12.23, 12.23), ('s', [], '1H', 9.76, 9.76), ('brs', [], '2H', 7.55, 7.55), ('m', [], '5H', 7.2, 7.13), ('m', [], '1H', 7.09, 7.06), ('m', [], '2H', 6.77, 6.74), ('d', ['6.8Hz'], '1H', 6.61, 6.61), ('s', [], '3H', 3.23, 3.23)] | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2cc(F)ccc21 | 10 | 10 | [0.05958147 0.58515629 0.19883503 0.67890629] | [0.05744123 0.72695314 0.93894312 0.87656256] | 13C NMR | 150 MHz | DMSO-d6 | 175.5, 158.8 (d, 1JC-F = 234.5 Hz), 155.2, 150.6, 142.6, 140.5, 135.5, 132.7 (d, 3JC-F = 7.7 Hz), 129.7, 129.6, 126.7, 122.9, 121.7, 121.1, 119.5, 119.3, 118.9, 116.3, 114.8 (d, 2JC-F = 23.0 Hz), 114.3 (d, 2JC-F = 25.7 Hz), 112.4, 109.5 (d, 3JC-F = 8.0 Hz), 57.8, 27.3 | null | [(175.5, None, None), (158.8, 'd', 234.5), (155.2, None, None), (150.6, None, None), (142.6, None, None), (140.5, None, None), (135.5, None, None), (132.7, 'd', 7.7), (129.7, None, None), (129.6, None, None), (126.7, None, None), (122.9, None, None), (121.7, None, None), (121.1, None, None), (119.5, None, None), (119.3... | 22 | 22 | 24 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2cc(F)ccc21 | 10 | 10 | [0.05958147 0.58515629 0.19883503 0.67890629] | [0.05744123 0.72695314 0.93894312 0.87656256] | 19F NMR | 376 MHz | DMSO-d6 | -113.08--113.14 (m) | null | [([-113.08, -113.14], 'm', None)] | 1 | 1 | 1 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2cc(Cl)ccc21 | 11 | 11 | [0.05937435 0.11015625 0.20573902 0.20664063] | [0.05688891 0.25664064 0.93839088 0.4371094 ] | 1H NMR | 400 MHz | DMSO-d6 | 12.26 (s, 1H), 9.80 (s, 1H), 7.61 (d, J = 7.6 Hz, 1H), 7.51 (d, J = 7.6 Hz, 1H), 7.39 (dd, J1 = 8.4 Hz, J2 = 2.0 Hz, 1H), 7.33 (d, J = 2.0 Hz, 1H), 7.21-7.12 (m, 3H), 7.10 (d, J = 8.4 Hz, 1H), 6.77-6.74 (m, 2H), 6.62-6.60 (m, 1H), 3.23 (s, 3H) | null | [('s', [], '1H', 12.26, 12.26), ('s', [], '1H', 9.8, 9.8), ('d', ['7.6Hz'], '1H', 7.61, 7.61), ('d', ['7.6Hz'], '1H', 7.51, 7.51), ('dd', "['8.4Hz', '2.0Hz']", '1H', 7.39, 7.39), ('d', ['2.0Hz'], '1H', 7.33, 7.33), ('m', [], '3H', 7.21, 7.12), ('d', ['8.4Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 6.77, 6.74), ('m', [], '1H... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2cc(Cl)ccc21 | 11 | 11 | [0.05937435 0.11015625 0.20573902 0.20664063] | [0.05688891 0.25664064 0.93839088 0.4371094 ] | 13C NMR | 100 MHz | DMSO-d6 | 175.5, 155.2, 150.5, 143.2, 142.6, 135.6, 132.9, 129.8, 129.6, 128.5, 126.65, 126.55, 126.4, 122.9, 121.8, 119.6, 119.3, 116.3, 112.4, 110.2, 57.6, 27.3 | null | [(175.5, None, None), (155.2, None, None), (150.5, None, None), (143.2, None, None), (142.6, None, None), (135.6, None, None), (132.9, None, None), (129.8, None, None), (129.6, None, None), (128.5, None, None), (126.65, None, None), (126.55, None, None), (126.4, None, None), (122.9, None, None), (121.8, None, None), (1... | 22 | 22 | 22 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2cc(Br)ccc21 | 11 | 11 | [0.05971955 0.45429688 0.19883503 0.54726564] | [0.05633659 0.59765629 0.94060013 0.80859382] | 1H NMR | 600 MHz | DMSO-d6 | 12.24 (br s, 1H), 9.78 (s, 1H), 7.60 (d, J = 7.8 Hz, 1H), 7.52 (dd, J1 = 8.4 Hz, J2 = 1.8 Hz, 1H), 7.50 (d, J = 8.4 Hz, 1H), 7.42 (d, J = 1.8 Hz, 1H), 7.19-7.14 (m, 3H), 7.07 (d, J = 8.4 Hz, 1H), 6.77-6.75 (m, 2H), 6.60 (d, J = 7.2 Hz, 1H), 3.22 (s, 3H) | null | [('brs', [], '1H', 12.24, 12.24), ('s', [], '1H', 9.78, 9.78), ('d', ['7.8Hz'], '1H', 7.6, 7.6), ('dd', "['8.4Hz', '1.8Hz']", '1H', 7.52, 7.52), ('d', ['8.4Hz'], '1H', 7.5, 7.5), ('d', ['1.8Hz'], '1H', 7.42, 7.42), ('m', [], '3H', 7.19, 7.14), ('d', ['8.4Hz'], '1H', 7.07, 7.07), ('m', [], '2H', 6.77, 6.75), ('d', ['7.2... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2cc(Br)ccc21 | 11 | 11 | [0.05971955 0.45429688 0.19883503 0.54726564] | [0.05633659 0.59765629 0.94060013 0.80859382] | 13C NMR | 100 MHz | DMSO-d6 | 175.4, 155.2, 150.5, 143.6, 142.6, 135.7, 133.2, 131.3, 129.8, 129.6, 129.1, 126.7, 122.9, 121.8, 119.6, 119.3, 116.3, 114.3, 112.4, 110.8, 57.5, 27.2 | null | [(175.4, None, None), (155.2, None, None), (150.5, None, None), (143.6, None, None), (142.6, None, None), (135.7, None, None), (133.2, None, None), (131.3, None, None), (129.8, None, None), (129.6, None, None), (129.1, None, None), (126.7, None, None), (122.9, None, None), (121.8, None, None), (119.6, None, None), (119... | 22 | 22 | 22 |
10.1039_d3qo00502j | COc1ccc2c(c1)N(C)C(=O)C2(c1nc2ccccc2[nH]1)c1ccccc1O | 11 | 12 | [0.05944339 0.82734379 0.19082639 0.92734381] | [0.05744123 0.07504883 0.94115247 0.25546877] | 1H NMR | 600 MHz | DMSO-d6 | 12.13 (br s, 1H), 9.67 (s, 1H), 7.57-7.51 (m, 2H), 7.25 (d, J = 7.8 Hz, 1H), 7.16-7.13 (m, 3H), 6.74-6.72 (m, 3H), 6.62 (br s, 2H), 3.81 (s, 3H), 3.24 (s, 3H) | null | [('brs', [], '1H', 12.13, 12.13), ('s', [], '1H', 9.67, 9.67), ('m', [], '2H', 7.57, 7.51), ('d', ['7.8Hz'], '1H', 7.25, 7.25), ('m', [], '3H', 7.16, 7.13), ('m', [], '3H', 6.74, 6.72), ('brs', [], '2H', 6.62, 6.62), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.24, 3.24)] | 19 | 15 | 19 |
10.1039_d3qo00502j | COc1ccc2c(c1)N(C)C(=O)C2(c1nc2ccccc2[nH]1)c1ccccc1O | 11 | 12 | [0.05944339 0.82734379 0.19082639 0.92734381] | [0.05744123 0.07504883 0.94115247 0.25546877] | 13C NMR | 100 MHz | DMSO-d6 | 176.4, 160.4, 155.2, 151.6, 145.3, 142.7, 135.7, 129.4, 129.3, 127.6, 127.3, 122.8, 122.6, 121.6, 119.4, 119.1, 116.3, 112.3, 107.1, 96.2, 57.0, 55.9, 27.2 | null | [(176.4, None, None), (160.4, None, None), (155.2, None, None), (151.6, None, None), (145.3, None, None), (142.7, None, None), (135.7, None, None), (129.4, None, None), (129.3, None, None), (127.6, None, None), (127.3, None, None), (122.8, None, None), (122.6, None, None), (121.6, None, None), (119.4, None, None), (119... | 23 | 23 | 23 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2ccc(F)cc21 | 12 | 12 | [0.05965051 0.2730469 0.19303567 0.37382815] | [0.05688891 0.42421876 0.93949546 0.66953131] | 1H NMR | 400 MHz | DMSO-d6 | 12.21 (br s, 1H), 9.75 (s, 1H), 7.55 (br s, 2H), 7.32 (dd, J1 = 8.0 Hz, J2 = 5.6 Hz, 1H), 7.15-7.11 (m, 3H), 7.05 (dd, J1 = 9.2 Hz, J2 = 2.0 Hz, 1H), 6.87-6.82 (m, 1H), 6.76-6.73 (m, 2H), 6.58 (d, J = 8.0 Hz, 1H), 3.23 (s, 3H) | null | [('brs', [], '1H', 12.21, 12.21), ('s', [], '1H', 9.75, 9.75), ('brs', [], '2H', 7.55, 7.55), ('dd', "['8.0Hz', '5.6Hz']", '1H', 7.32, 7.32), ('m', [], '3H', 7.15, 7.11), ('dd', "['9.2Hz', '2.0Hz']", '1H', 7.05, 7.05), ('m', [], '1H', 6.87, 6.82), ('m', [], '2H', 6.76, 6.73), ('d', ['8.0Hz'], '1H', 6.58, 6.58), ('s', [... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2ccc(F)cc21 | 12 | 12 | [0.05965051 0.2730469 0.19303567 0.37382815] | [0.05688891 0.42421876 0.93949546 0.66953131] | 13C NMR | 150 MHz | DMSO-d6 | 176.2, 163.0 (d, 1JC-F = 241.4 Hz), 155.1, 150.9, 145.9 (d, 3JC-F = 12.2 Hz), 142.6, 135.7, 129.54, 129.49, 127.9 (d, 3JC-F = 10.1 Hz), 127.2, 126.6, 122.8, 121.7, 119.5, 119.2, 116.3, 112.4, 108.4 (d, 2JC-F = 22.8 Hz), 97.4 (d, 2JC-F = 28.7 Hz), 57.0, 27.3 | null | [(176.2, None, None), (163.0, 'd', 241.4), (155.1, None, None), (150.9, None, None), (145.9, 'd', 12.2), (142.6, None, None), (135.7, None, None), (129.54, None, None), (129.49, None, None), (127.9, 'd', 10.1), (127.2, None, None), (126.6, None, None), (122.8, None, None), (121.7, None, None), (119.5, None, None), (119... | 22 | 22 | 22 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2ccc(F)cc21 | 12 | 12 | [0.05965051 0.2730469 0.19303567 0.37382815] | [0.05688891 0.42421876 0.93949546 0.66953131] | 19F NMR | 376 MHz | DMSO-d6 | -113.09--113.16 (m) | null | [([-113.09, -113.16], 'm', None)] | 1 | 1 | 1 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2ccc(Cl)cc21 | 12 | 12 | [0.05951243 0.68750007 0.19262143 0.78750001] | [0.05633659 0.83750006 0.93894312 0.91875003] | 1H NMR | 400 MHz | DMSO-d6 | 12.23 (br s, 1H), 9.76 (s, 1H), 7.57 (d, J = 7.6 Hz, 1H), 7.50 (d, J = 7.6 Hz, 1H), 7.30 (d, J = 8.0 Hz, 1H), 7.23 (d, J = 1.6 Hz, 1H), 7.18-7.09 (m, 4H), 6.76-6.73 (m, 2H), 6.58 (d, J = 6.8 Hz, 1H), 3.24 (s, 3H) | null | [('brs', [], '1H', 12.23, 12.23), ('s', [], '1H', 9.76, 9.76), ('d', ['7.6Hz'], '1H', 7.57, 7.57), ('d', ['7.6Hz'], '1H', 7.5, 7.5), ('d', ['8.0Hz'], '1H', 7.3, 7.3), ('d', ['1.6Hz'], '1H', 7.23, 7.23), ('m', [], '4H', 7.18, 7.09), ('m', [], '2H', 6.76, 6.73), ('d', ['6.8Hz'], '1H', 6.58, 6.58), ('s', [], '3H', 3.24, 3... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2ccc(Cl)cc21 | 12 | 12 | [0.05951243 0.68750007 0.19262143 0.78750001] | [0.05633659 0.83750006 0.93894312 0.91875003] | 13C NMR | 100 MHz | DMSO-d6 | 176.0, 155.1, 150.5, 145.7, 142.6, 135.7, 133.2, 129.7, 129.6, 129.5, 127.9, 126.9, 122.9, 122.2, 121.7, 119.5, 119.3, 116.3, 112.4, 109.1, 57.1, 27.3 | null | [(176.0, None, None), (155.1, None, None), (150.5, None, None), (145.7, None, None), (142.6, None, None), (135.7, None, None), (133.2, None, None), (129.7, None, None), (129.6, None, None), (129.5, None, None), (127.9, None, None), (126.9, None, None), (122.9, None, None), (122.2, None, None), (121.7, None, None), (119... | 22 | 22 | 22 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2ccc(Br)cc21 | 13 | 13 | [0.05978859 0.14179688 0.1989731 0.24726563] | [0.05633659 0.29570314 0.93894312 0.4761719 ] | 1H NMR | 400 MHz | DMSO-d6 | 12.23 (br s, 1H), 9.75 (s, 1H), 7.55-7.50 (m, 2H), 7.34 (s, 1H), 7.26-7.22 (m, 2H), 7.16-7.12 (m, 3H), 6.74 (t, J = 8.0 Hz, 2H), 6.57 (d, J = 7.2 Hz, 1H), 3.23 (s, 3H) | null | [('brs', [], '1H', 12.23, 12.23), ('s', [], '1H', 9.75, 9.75), ('m', [], '2H', 7.55, 7.5), ('s', [], '1H', 7.34, 7.34), ('m', [], '2H', 7.26, 7.22), ('m', [], '3H', 7.16, 7.12), ('t', ['8.0Hz'], '2H', 6.74, 6.74), ('d', ['7.2Hz'], '1H', 6.57, 6.57), ('s', [], '3H', 3.23, 3.23)] | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2ccc(Br)cc21 | 13 | 13 | [0.05978859 0.14179688 0.1989731 0.24726563] | [0.05633659 0.29570314 0.93894312 0.4761719 ] | 13C NMR | 100 MHz | DMSO-d6 | 175.8, 155.1, 150.4, 145.8, 142.5, 135.7, 130.2, 129.6, 129.5, 128.3, 126.8, 125.2, 122.9, 121.8, 121.5, 119.5, 119.2, 116.2, 112.4, 111.8, 57.2, 27.3 | null | [(175.8, None, None), (155.1, None, None), (150.4, None, None), (145.8, None, None), (142.5, None, None), (135.7, None, None), (130.2, None, None), (129.6, None, None), (129.5, None, None), (128.3, None, None), (126.8, None, None), (125.2, None, None), (122.9, None, None), (121.8, None, None), (121.5, None, None), (119... | 22 | 22 | 22 |
10.1039_d3qo00502j | Cc1cccc2c1N(C)C(=O)C2(c1nc2ccccc2[nH]1)c1ccccc1O | 13 | 13 | [0.05965051 0.49453126 0.20518669 0.58437501] | [0.05688891 0.63593754 0.94004779 0.81718753] | 1H NMR | 400 MHz | DMSO-d6 | 12.16 (br s, 1H), 9.71 (s, 1H), 7.55 (br s, 2H), 7.19-7.12 (m, 4H), 7.06 (d, J = 7.6 Hz, 1H), 6.94 (t, J = 7.6 Hz, 1H), 6.76-6.74 (m, 2H), 6.61 (d, J = 8.0 Hz, 1H), 3.52 (s, 3H), 2.59 (s, 3H) | null | [('brs', [], '1H', 12.16, 12.16), ('s', [], '1H', 9.71, 9.71), ('brs', [], '2H', 7.55, 7.55), ('m', [], '4H', 7.19, 7.12), ('d', ['7.6Hz'], '1H', 7.06, 7.06), ('t', ['7.6Hz'], '1H', 6.94, 6.94), ('m', [], '2H', 6.76, 6.74), ('d', ['8.0Hz'], '1H', 6.61, 6.61), ('s', [], '3H', 3.52, 3.52), ('s', [], '3H', 2.59, 2.59)] | 19 | 15 | 19 |
10.1039_d3qo00502j | Cc1cccc2c1N(C)C(=O)C2(c1nc2ccccc2[nH]1)c1ccccc1O | 13 | 13 | [0.05965051 0.49453126 0.20518669 0.58437501] | [0.05688891 0.63593754 0.94004779 0.81718753] | 13C NMR | 150 MHz | DMSO-d6 | 176.6, 155.2, 151.4, 142.7, 141.8, 135.6, 132.1, 131.4, 129.5, 129.4, 127.6, 124.9, 122.7, 122.4, 121.6, 119.6, 119.4, 119.2, 116.4, 112.4, 57.0, 30.2, 19.1 | null | [(176.6, None, None), (155.2, None, None), (151.4, None, None), (142.7, None, None), (141.8, None, None), (135.6, None, None), (132.1, None, None), (131.4, None, None), (129.5, None, None), (129.4, None, None), (127.6, None, None), (124.9, None, None), (122.7, None, None), (122.4, None, None), (121.6, None, None), (119... | 23 | 23 | 23 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2cccc(Cl)c21 | 13 | 14 | [0.05958147 0.83281253 0.20491053 0.92343756] | [0.05688891 0.075 0.94004779 0.25585939] | 1H NMR | 400 MHz | DMSO-d6 | 12.27 (s, 1H), 9.84 (s, 1H), 7.58 (d, J = 7.6 Hz, 1H), 7.51 (d, J = 7.6 Hz, 1H), 7.31 (d, J = 8.0 Hz, 1H), 7.25 (d, J = 7.2 Hz, 1H), 7.21-7.13 (m, 3H), 7.05 (t, J = 7.6 Hz, 1H), 6.77-6.72 (m, 2H), 6.57 (d, J = 7.6 Hz, 1H), 3.56 (s, 3H) | null | [('s', [], '1H', 12.27, 12.27), ('s', [], '1H', 9.84, 9.84), ('d', ['7.6Hz'], '1H', 7.58, 7.58), ('d', ['7.6Hz'], '1H', 7.51, 7.51), ('d', ['8.0Hz'], '1H', 7.31, 7.31), ('d', ['7.2Hz'], '1H', 7.25, 7.25), ('m', [], '3H', 7.21, 7.13), ('t', ['7.6Hz'], '1H', 7.05, 7.05), ('m', [], '2H', 6.77, 6.72), ('d', ['7.6Hz'], '1H'... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)C(c2nc3ccccc3[nH]2)(c2ccccc2O)c2cccc(Cl)c21 | 13 | 14 | [0.05958147 0.83281253 0.20491053 0.92343756] | [0.05688891 0.075 0.94004779 0.25585939] | 13C NMR | 100 MHz | DMSO-d6 | 176.4, 155.0, 150.2, 142.6, 139.9, 135.7, 133.7, 130.5, 129.7, 129.6, 127.1, 126.0, 123.8, 123.0, 121.8, 119.5, 119.3, 116.2, 114.3, 112.5, 57.2, 30.4 | null | [(176.4, None, None), (155.0, None, None), (150.2, None, None), (142.6, None, None), (139.9, None, None), (135.7, None, None), (133.7, None, None), (130.5, None, None), (129.7, None, None), (129.6, None, None), (127.1, None, None), (126.0, None, None), (123.8, None, None), (123.0, None, None), (121.8, None, None), (119... | 22 | 22 | 22 |
10.1039_d3qo00502j | O=C1Nc2ccccc2C1(c1nc2ccccc2[nH]1)c1ccccc1O | 14 | 14 | [0.05923627 0.2730469 0.19731614 0.36367189] | [0.05688891 0.41562502 0.94060013 0.59453128] | 1H NMR | 600 MHz | DMSO-d6 | 12.11 (br s, 1H), 10.73 (s, 1H), 9.69 (s, 1H), 7.57-7.52 (m, 2H), 7.33 (d, J = 7.2 Hz, 1H), 7.22 (t, J = 7.8 Hz, 1H), 7.16-7.13 (m, 3H), 6.98 (t, J = 7.8 Hz, 1H), 6.91 (d, J = 7.8 Hz, 1H), 6.77-6.74 (m, 2H), 6.64 (d, J = 7.8 Hz, 1H) | null | [('brs', [], '1H', 12.11, 12.11), ('s', [], '1H', 10.73, 10.73), ('s', [], '1H', 9.69, 9.69), ('m', [], '2H', 7.57, 7.52), ('d', ['7.2Hz'], '1H', 7.33, 7.33), ('t', ['7.8Hz'], '1H', 7.22, 7.22), ('m', [], '3H', 7.16, 7.13), ('t', ['7.8Hz'], '1H', 6.98, 6.98), ('d', ['7.8Hz'], '1H', 6.91, 6.91), ('m', [], '2H', 6.77, 6.... | 15 | 15 | 15 |
10.1039_d3qo00502j | O=C1Nc2ccccc2C1(c1nc2ccccc2[nH]1)c1ccccc1O | 14 | 14 | [0.05923627 0.2730469 0.19731614 0.36367189] | [0.05688891 0.41562502 0.94060013 0.59453128] | 13C NMR | 100 MHz | DMSO-d6 | 177.5, 155.5, 151.7, 142.7, 135.5, 131.9, 129.6, 129.4, 128.4, 127.3, 126.9, 122.6, 121.9, 121.6, 119.4, 119.1, 118.4, 116.4, 112.3, 109.6, 58.1 | null | [(177.5, None, None), (155.5, None, None), (151.7, None, None), (142.7, None, None), (135.5, None, None), (131.9, None, None), (129.6, None, None), (129.4, None, None), (128.4, None, None), (127.3, None, None), (126.9, None, None), (122.6, None, None), (121.9, None, None), (121.6, None, None), (119.4, None, None), (119... | 21 | 21 | 21 |
10.1039_d3qo00502j | CN1C(=O)c2ccccc2C(c2nc3ccccc3[nH]2)(c2ccccc2O)C1=O | 15 | 15 | [0.05937435 0.04382325 0.19745423 0.12998047] | [0.05633659 0.1734375 0.93894312 0.3621094 ] | 1H NMR | 400 MHz | DMSO-d6 | 12.31 (br s, 1H), 9.88 (s, 1H), 8.15 (d, J = 7.2 Hz, 1H), 7.61 (t, J = 7.2 Hz, 1H), 7.55-7.49 (m, 3H), 7.22-7.13 (m, 4H), 6.85 (t, J = 7.2 Hz, 1H), 6.79-6.74 (m, 2H), 3.32 (s, 3H) | null | [('brs', [], '1H', 12.31, 12.31), ('s', [], '1H', 9.88, 9.88), ('d', ['7.2Hz'], '1H', 8.15, 8.15), ('t', ['7.2Hz'], '1H', 7.61, 7.61), ('m', [], '3H', 7.55, 7.49), ('m', [], '4H', 7.22, 7.13), ('t', ['7.2Hz'], '1H', 6.85, 6.85), ('m', [], '2H', 6.79, 6.74), ('s', [], '3H', 3.32, 3.32)] | 17 | 15 | 17 |
10.1039_d3qo00502j | CN1C(=O)c2ccccc2C(c2nc3ccccc3[nH]2)(c2ccccc2O)C1=O | 15 | 15 | [0.05937435 0.04382325 0.19745423 0.12998047] | [0.05633659 0.1734375 0.93894312 0.3621094 ] | 13C NMR | 150 MHz | DMSO-d6 | 172.7, 164.6, 154.2, 151.4, 142.5, 140.8, 135.7, 133.6, 130.4, 130.3, 129.8, 129.6, 128.0, 127.7, 125.0, 123.3, 122.0, 119.6, 119.4, 116.2, 112.6, 57.4, 27.8 | null | [(172.7, None, None), (164.6, None, None), (154.2, None, None), (151.4, None, None), (142.5, None, None), (140.8, None, None), (135.7, None, None), (133.6, None, None), (130.4, None, None), (130.3, None, None), (129.8, None, None), (129.6, None, None), (128.0, None, None), (127.7, None, None), (125.0, None, None), (123... | 23 | 23 | 23 |
10.1039_d3qo00502j | Cc1cc2nc(C3(c4ccccc4O)C(=O)N(C)C(=O)c4ccccc43)[nH]c2cc1C | 15 | 15 | [0.05923627 0.37890629 0.21802814 0.46875004] | [0.05578427 0.49140629 0.90911788 0.53750001] | 1H NMR | 600 MHz | DMSO-d6 | 12.02 (br, 1H), 9.84 (s, 1H), 8.14 (d, J = 7.8 Hz, 1H), 7.60 (t, J = 7.2 Hz, 1H), 7.52-7.50 (m, 1H), 7.29 (s, 2H), 7.20 (t, J = 7.2 Hz, 1H), 7.11 (d, J = 7.2 Hz, 1H), 6.84 (t, J = 7.2 Hz, 1H), 6.742-6.737 (m, 2H), 3.32 (s, 3H), 2.27 (s, 6H) | null | [('br', [], '1H', 12.02, 12.02), ('s', [], '1H', 9.84, 9.84), ('d', ['7.8Hz'], '1H', 8.14, 8.14), ('t', ['7.2Hz'], '1H', 7.6, 7.6), ('m', [], '1H', 7.52, 7.5), ('s', [], '2H', 7.29, 7.29), ('t', ['7.2Hz'], '1H', 7.2, 7.2), ('d', ['7.2Hz'], '1H', 7.11, 7.11), ('t', ['7.2Hz'], '1H', 6.84, 6.84), ('m', [], '2H', 6.74, 6.7... | 21 | 15 | 21 |
10.1039_d3qo00502j | Cc1cc2nc(C3(c4ccccc4O)C(=O)N(C)C(=O)c4ccccc43)[nH]c2cc1C | 15 | 15 | [0.05923627 0.37890629 0.21802814 0.46875004] | [0.05578427 0.49140629 0.90911788 0.53750001] | 13C NMR | 150 MHz | DMSO-d6 | 172.7, 164.7, 154.2, 150.3, 141.2, 140.9, 134.2, 133.5, 131.9, 130.4, 130.3, 130.2, 129.7, 129.6, 128.0, 127.7, 124.9, 119.5, 119.3, 116.2, 112.5, 57.4, 27.8, 20.4 | null | [(172.7, None, None), (164.7, None, None), (154.2, None, None), (150.3, None, None), (141.2, None, None), (140.9, None, None), (134.2, None, None), (133.5, None, None), (131.9, None, None), (130.4, None, None), (130.3, None, None), (130.2, None, None), (129.7, None, None), (129.6, None, None), (128.0, None, None), (127... | 25 | 25 | 24 |
10.1039_d3qo00502j | Cc1ccc(O)c(C2(c3nc4ccccc4[nH]3)C(=O)N(C)C(=O)c3ccccc32)c1 | 15 | 15 | [0.06006475 0.75234376 0.20228702 0.84218751] | [0.05744123 0.86171876 0.92016427 0.90859376] | 1H NMR | 400 MHz | DMSO-d6 | 12.31 (s, 1H), 9.63 (s, 1H), 8.14 (d, J = 7.6 Hz, 1H), 7.60 (t, J = 7.6 Hz, 1H), 7.54-7.48 (m, 3H), 7.21 (t, J = 7.6 Hz, 1H), 7.17-7.11 (m, 2H), 7.01 (d, J = 8.0 Hz, 1H), 6.64 (d, J = 8.0 Hz, 1H), 6.62 (s, 1H), 3.30 (s, 3H), 2.16 (s, 3H) | null | [('s', [], '1H', 12.31, 12.31), ('s', [], '1H', 9.63, 9.63), ('d', ['7.6Hz'], '1H', 8.14, 8.14), ('t', ['7.6Hz'], '1H', 7.6, 7.6), ('m', [], '3H', 7.54, 7.48), ('t', ['7.6Hz'], '1H', 7.21, 7.21), ('m', [], '2H', 7.17, 7.11), ('d', ['8.0Hz'], '1H', 7.01, 7.01), ('d', ['8.0Hz'], '1H', 6.64, 6.64), ('s', [], '1H', 6.62, 6... | 19 | 15 | 19 |
10.1039_d3qo00502j | Cc1ccc(O)c(C2(c3nc4ccccc4[nH]3)C(=O)N(C)C(=O)c3ccccc32)c1 | 15 | 15 | [0.06006475 0.75234376 0.20228702 0.84218751] | [0.05744123 0.86171876 0.92016427 0.90859376] | 13C NMR | 100 MHz | DMSO-d6 | 172.7, 164.7, 152.0, 151.5, 142.5, 140.9, 135.6, 133.5, 130.4, 130.1, 130.0, 128.0, 127.8, 127.6, 124.9, 123.3, 121.9, 119.6, 116.1, 112.6, 57.4, 27.8, 20.9 | null | [(172.7, None, None), (164.7, None, None), (152.0, None, None), (151.5, None, None), (142.5, None, None), (140.9, None, None), (135.6, None, None), (133.5, None, None), (130.4, None, None), (130.1, None, None), (130.0, None, None), (128.0, None, None), (127.8, None, None), (127.6, None, None), (124.9, None, None), (123... | 24 | 24 | 23 |
10.1039_d3qo00502j | CN1C(=O)c2ccccc2C(c2nc3ccccc3[nH]2)(c2cc(F)ccc2O)C1=O | 16 | 16 | [0.05992666 0.24062501 0.20214894 0.3308594 ] | [0.05578427 0.41718751 0.93839088 0.66328129] | 1H NMR | 400 MHz | DMSO-d6 | 12.40 (br s, 1H), 9.94 (s, 1H), 8.17 (d, J = 7.6 Hz, 1H), 7.64 (t, J = 7.6 Hz, 1H), 7.55-7.52 (m, 3H), 7.22-7.20 (m, 2H), 7.16 (d, J = 7.6 Hz, 1H), 7.09 (td, J1 = 8.4 Hz, J2 = 2.8 Hz, 1H), 6.76 (dd, J1 = 8.8 Hz, J2 = 4.8 Hz, 1H), 6.67 (dd, J1 = 10.0 Hz, J2 = 2.8 Hz, 1H), 3.33 (s, 3H) | null | [('brs', [], '1H', 12.4, 12.4), ('s', [], '1H', 9.94, 9.94), ('d', ['7.6Hz'], '1H', 8.17, 8.17), ('t', ['7.6Hz'], '1H', 7.64, 7.64), ('m', [], '3H', 7.55, 7.52), ('m', [], '2H', 7.22, 7.2), ('d', ['7.6Hz'], '1H', 7.16, 7.16), ('td', "['8.4Hz', '2.8Hz']", '1H', 7.09, 7.09), ('dd', "['8.8Hz', '4.8Hz']", '1H', 6.76, 6.76)... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)c2ccccc2C(c2nc3ccccc3[nH]2)(c2cc(F)ccc2O)C1=O | 16 | 16 | [0.05992666 0.24062501 0.20214894 0.3308594 ] | [0.05578427 0.41718751 0.93839088 0.66328129] | 13C NMR | 100 MHz | DMSO-d6 | 172.1, 164.5, 155.5 (d, 1JC-F = 232.9 Hz), 150.9, 150.7 (d, 4JC-F = 2.3 Hz), 142.5, 140.2, 135.6, 133.8, 131.3 (d, 3JC-F = 7.0 Hz), 130.1, 128.3, 127.9, 125.0, 123,5, 122.1, 119.7, 117.5 (d, 3JC-F = 8.0 Hz), 116.5 (d, 2JC-F = 24.9 Hz), 116.0 (d, 2JC-F = 22.6 Hz), 112.6, 57.3, 27.8 | null | [(172.1, None, None), (164.5, None, None), (155.5, 'd', 232.9), (150.9, None, None), (150.7, 'd', 2.3), (142.5, None, None), (140.2, None, None), (135.6, None, None), (133.8, None, None), (131.3, 'd', 7.0), (130.1, None, None), (128.3, None, None), (127.9, None, None), (125.0, None, None), (123.0, None, None), (5.0, No... | 23 | 23 | 24 |
10.1039_d3qo00502j | CN1C(=O)c2ccccc2C(c2nc3ccccc3[nH]2)(c2cc(F)ccc2O)C1=O | 16 | 16 | [0.05992666 0.24062501 0.20214894 0.3308594 ] | [0.05578427 0.41718751 0.93839088 0.66328129] | 19F NMR | 376 MHz | DMSO-d6 | -125.04--125.10 (m) | null | [([-125.04, -125.1], 'm', None)] | 1 | 1 | 1 |
10.1039_d3qo00502j | CN1C(=O)c2ccccc2C(c2nc3ccccc3[nH]2)(c2cc(Cl)ccc2O)C1=O | 16 | 16 | [0.05971955 0.68085942 0.20380589 0.77070317] | [0.05688891 0.79062506 0.92016427 0.83593757] | 1H NMR | 400 MHz | DMSO-d6 | 12.38 (s, 1H), 10.27 (s, 1H), 8.17-8.15 (m, 1H), 7.67-7.63 (m, 1H), 7.58-7.52 (m, 3H), 7.30 (dd, J1 = 8.4 Hz, J2 = 2.4 Hz, 1H), 7.25-7.16 (m, 3H), 6.79-6.77 (m, 2H), 3.32 (s, 3H) | null | [('s', [], '1H', 12.38, 12.38), ('s', [], '1H', 10.27, 10.27), ('m', [], '1H', 8.17, 8.15), ('m', [], '1H', 7.67, 7.63), ('m', [], '3H', 7.58, 7.52), ('dd', "['8.4Hz', '2.4Hz']", '1H', 7.3, 7.3), ('m', [], '3H', 7.25, 7.16), ('m', [], '2H', 6.79, 6.77), ('s', [], '3H', 3.32, 3.32)] | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)c2ccccc2C(c2nc3ccccc3[nH]2)(c2cc(Cl)ccc2O)C1=O | 16 | 16 | [0.05971955 0.68085942 0.20380589 0.77070317] | [0.05688891 0.79062506 0.92016427 0.83593757] | 13C NMR | 100 MHz | DMSO-d6 | 172.1, 164.5, 153.4, 150.7, 142.5, 140.1, 135.6, 133.8, 131.9, 130.0, 129.6, 129.2, 128.3, 127.9, 125.0, 123.5, 122.9, 122.2, 119.7, 117.8, 112.7, 57.3, 27.9 | null | [(172.1, None, None), (164.5, None, None), (153.4, None, None), (150.7, None, None), (142.5, None, None), (140.1, None, None), (135.6, None, None), (133.8, None, None), (131.9, None, None), (130.0, None, None), (129.6, None, None), (129.2, None, None), (128.3, None, None), (127.9, None, None), (125.0, None, None), (123... | 23 | 23 | 23 |
10.1039_d3qo00502j | CN1C(=O)c2ccccc2C(c2nc3ccccc3[nH]2)(c2cc(Br)ccc2O)C1=O | 17 | 17 | [0.05985763 0.17460939 0.20187278 0.2652344 ] | [0.05688891 0.35039065 0.94115247 0.53007815] | 1H NMR | 600 MHz | DMSO-d6 | 12.37 (s, 1H), 10.28 (s, 1H), 8.15 (d, J = 8.4 Hz, 1H), 7.65 (t, J = 7.8 Hz, 1H), 7.57-7.52 (m, 3H), 7.41 (dd, J1 = 8.4 Hz, J2 = 1.8 Hz, 1H), 7.23 (t, J = 7.8 Hz, 1H), 7.18-7.14 (m, 2H), 6.89 (d, J = 1.8 Hz, 1H), 6.73 (d, J = 8.4 Hz, 1H), 3.31 (s, 3H) | null | [('s', [], '1H', 12.37, 12.37), ('s', [], '1H', 10.28, 10.28), ('d', ['8.4Hz'], '1H', 8.15, 8.15), ('t', ['7.8Hz'], '1H', 7.65, 7.65), ('m', [], '3H', 7.57, 7.52), ('dd', "['8.4Hz', '1.8Hz']", '1H', 7.41, 7.41), ('t', ['7.8Hz'], '1H', 7.23, 7.23), ('m', [], '2H', 7.18, 7.14), ('d', ['1.8Hz'], '1H', 6.89, 6.89), ('d', [... | 16 | 14 | 16 |
10.1039_d3qo00502j | CN1C(=O)c2ccccc2C(c2nc3ccccc3[nH]2)(c2cc(Br)ccc2O)C1=O | 17 | 17 | [0.05985763 0.17460939 0.20187278 0.2652344 ] | [0.05688891 0.35039065 0.94115247 0.53007815] | 13C NMR | 100 MHz | DMSO-d6 | 172.1, 164.5, 153.8, 150.7, 142.5, 140.1, 135.5, 133.9, 132.6, 132.4, 131.9, 130.0, 128.3, 127.9, 125.0, 123.5, 122.2, 119.7, 118.4, 112.7, 110.4, 57.3, 27.9 | null | [(172.1, None, None), (164.5, None, None), (153.8, None, None), (150.7, None, None), (142.5, None, None), (140.1, None, None), (135.5, None, None), (133.9, None, None), (132.6, None, None), (132.4, None, None), (131.9, None, None), (130.0, None, None), (128.3, None, None), (127.9, None, None), (125.0, None, None), (123... | 23 | 23 | 23 |
10.1039_d3qo00502j | Cc1ccc(C2(c3nc4ccccc4[nH]3)C(=O)N(C)C(=O)c3ccccc32)c(O)c1 | 17 | 17 | [0.06593314 0.54687504 0.21236686 0.65468751] | [0.05744123 0.73906253 0.93894312 0.91875003] | 1H NMR | 600 MHz | DMSO-d6 | 12.28 (br s, 1H), 9.76 (s, 1H), 8.15 (d, J = 7.8 Hz, 1H), 7.61 (t, J = 7.8 Hz, 1H), 7.55-7.53 (m, 2H), 7.51 (t, J = 7.8 Hz, 1H), 7.19-7.15 (m, 3H), 6.67 (s, 2H), 6.57 (s, 1H), 3.32 (s, 3H), 2.23 (s, 3H) | null | [('brs', [], '1H', 12.28, 12.28), ('s', [], '1H', 9.76, 9.76), ('d', ['7.8Hz'], '1H', 8.15, 8.15), ('t', ['7.8Hz'], '1H', 7.61, 7.61), ('m', [], '2H', 7.55, 7.53), ('t', ['7.8Hz'], '1H', 7.51, 7.51), ('m', [], '3H', 7.19, 7.15), ('s', [], '2H', 6.67, 6.67), ('s', [], '1H', 6.57, 6.57), ('s', [], '3H', 3.32, 3.32), ('s'... | 19 | 15 | 19 |
10.1039_d3qo00502j | Cc1ccc(C2(c3nc4ccccc4[nH]3)C(=O)N(C)C(=O)c3ccccc32)c(O)c1 | 17 | 17 | [0.06593314 0.54687504 0.21236686 0.65468751] | [0.05744123 0.73906253 0.93894312 0.91875003] | 13C NMR | 100 MHz | DMSO-d6 | 172.8, 164.7, 154.1, 151.6, 142.5, 141.0, 139.3, 135.6, 133.5, 130.4, 129.4, 128.0, 127.7, 127.6, 124.9, 123.2, 121.9, 120.0, 119.4, 116.8, 112.5, 57.2, 27.8, 21.2 | null | [(172.8, None, None), (164.7, None, None), (154.1, None, None), (151.6, None, None), (142.5, None, None), (141.0, None, None), (139.3, None, None), (135.6, None, None), (133.5, None, None), (130.4, None, None), (129.4, None, None), (128.0, None, None), (127.7, None, None), (127.6, None, None), (124.9, None, None), (123... | 24 | 24 | 24 |
10.1039_d3qo00502j | CC(C)N1C(=O)c2ccccc2C(c2nc3ccccc3[nH]2)(c2ccccc2O)C1=O | 18 | 18 | [0.05999571 0.04384766 0.21954699 0.13613282] | [0.05688891 0.15742188 0.94060013 0.40078126] | 1H NMR | 400 MHz | DMSO-d6 | 12.26 (s, 1H), 9.83 (s, 1H), 8.12 (d, J = 7.6 Hz, 1H), 7.60-7.56 (m, 1H), 7.55-7.53 (m, 2H), 7.49 (t, J = 7.6 Hz, 1H), 7.22-7.17 (m, 2H), 7.12 (t, J = 7.6 Hz, 1H), 7.07 (d, J = 7.6 Hz, 1H), 6.81 (t, J = 7.6 Hz, 1H), 6.76 (d, J = 8.4 Hz, 1H), 6.67 (d, J = 7.6 Hz, 1H), 5.16-5.06 (m, 1H), 1.42 (d, J = 7.2 Hz, 3H), 1.36 (d... | null | [('s', [], '1H', 12.26, 12.26), ('s', [], '1H', 9.83, 9.83), ('d', ['7.6Hz'], '1H', 8.12, 8.12), ('m', [], '1H', 7.6, 7.56), ('m', [], '2H', 7.55, 7.53), ('t', ['7.6Hz'], '1H', 7.49, 7.49), ('m', [], '2H', 7.22, 7.17), ('t', ['7.6Hz'], '1H', 7.12, 7.12), ('d', ['7.6Hz'], '1H', 7.07, 7.07), ('t', ['7.6Hz'], '1H', 6.81, ... | 21 | 16 | 21 |
10.1039_d3qo00502j | CC(C)N1C(=O)c2ccccc2C(c2nc3ccccc3[nH]2)(c2ccccc2O)C1=O | 18 | 18 | [0.05999571 0.04384766 0.21954699 0.13613282] | [0.05688891 0.15742188 0.94060013 0.40078126] | 13C NMR | 100 MHz | DMSO-d6 | 172.3, 164.7, 154.3, 151.5, 142.6, 140.7, 135.6, 133.3, 130.4, 130.0, 129.7, 129.5, 127.9, 127.8, 125.6, 123.2, 121.9, 119.6, 119.2, 116.2, 112.6, 58.0, 45.5, 20.3, 19.3 | null | [(172.3, None, None), (164.7, None, None), (154.3, None, None), (151.5, None, None), (142.6, None, None), (140.7, None, None), (135.6, None, None), (133.3, None, None), (130.4, None, None), (130.0, None, None), (129.7, None, None), (129.5, None, None), (127.9, None, None), (127.8, None, None), (125.6, None, None), (123... | 25 | 24 | 25 |
10.1039_d3qo00502j | COc1ccc(N2C(=O)c3ccccc3C(c3nc4ccccc4[nH]3)(c3ccccc3O)C2=O)cc1 | 18 | 18 | [0.05965051 0.41796879 0.24467754 0.50000004] | [0.05744123 0.58515629 0.94115247 0.79843756] | 1H NMR | 600 MHz | DMSO-d6 | 12.23 (s, 1H), 10.06 (s, 1H), 8.13 (d, J = 7.8 Hz, 1H), 7.66 (t, J = 7.8 Hz, 1H), 7.59 (d, J = 7.8 Hz, 1H), 7.54-7.52 (m, 2H), 7.22-7.21 (m, 3H), 7.15 (t, J = 7.8 Hz, 1H), 7.09 (d, J = 7.8 Hz, 2H), 7.03 (d, J = 7.8 Hz, 2H), 6.84 (t, J = 7.8 Hz, 1H), 6.79 (d, J = 8.4 Hz, 1H), 6.75 (d, J = 7.2 Hz, 1H), 3.79 (s, 3H) | null | [('s', [], '1H', 12.23, 12.23), ('s', [], '1H', 10.06, 10.06), ('d', ['7.8Hz'], '1H', 8.13, 8.13), ('t', ['7.8Hz'], '1H', 7.66, 7.66), ('d', ['7.8Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.54, 7.52), ('m', [], '3H', 7.22, 7.21), ('t', ['7.8Hz'], '1H', 7.15, 7.15), ('d', ['7.8Hz'], '2H', 7.09, 7.09), ('d', ['7.8Hz'], '2... | 21 | 17 | 21 |
10.1039_d3qo00502j | COc1ccc(N2C(=O)c3ccccc3C(c3nc4ccccc4[nH]3)(c3ccccc3O)C2=O)cc1 | 18 | 18 | [0.05965051 0.41796879 0.24467754 0.50000004] | [0.05744123 0.58515629 0.94115247 0.79843756] | 13C NMR | 150 MHz | DMSO-d6 | 172.5, 164.7, 159.4, 154.3, 151.4, 142.6, 140.8, 135.7, 133.8, 130.6, 130.4, 130.1, 129.8, 129.5, 128.8, 128.1, 128.0, 125.2, 123.3, 122.0, 119.6, 119.4, 116.4, 114.7, 112.7, 58.0, 55.9 | null | [(172.5, None, None), (164.7, None, None), (159.4, None, None), (154.3, None, None), (151.4, None, None), (142.6, None, None), (140.8, None, None), (135.7, None, None), (133.8, None, None), (130.6, None, None), (130.4, None, None), (130.1, None, None), (129.8, None, None), (129.5, None, None), (128.8, None, None), (128... | 29 | 27 | 27 |
10.1002_chem.201901467 | [Si](C#Cc1ccc2ccccc2c1-c1c(C#C)ccc2ccccc12)(C)(C)C(C)(C)C | 1 | 1 | [0.09430855 0.61171876 0.23045532 0.68046878] | [0.24633451 0.6039063 0.90801331 0.70390628] | 13C NMR | 100 MHz | CDCl3 | -5.0, 16.0, 25.6, 80.5, 82.8, 96.8, 104.8, 120.4, 121.4, 126.2, 126.4, 126.5, 126.6, 126.7, 127.9, 128.0, 128.4, 128.9, 132.4, 132.4, 132.9, 133.3, 140.4, 140.7 | null | [(-5.0, None, None), (16.0, None, None), (25.6, None, None), (80.5, None, None), (82.8, None, None), (96.8, None, None), (104.8, None, None), (120.4, None, None), (121.4, None, None), (126.2, None, None), (126.4, None, None), (126.5, None, None), (126.6, None, None), (126.7, None, None), (127.9, None, None), (128.0, No... | 30 | 27 | 24 |
10.1002_chem.201901467 | C1C=CC2C=C3C=CC=CC3=C(C#CC3C=CC(C#CC4C=CC5C=CC=CC=5C=4C4C5C=CC=CC=5C=CC=4C#CC4C=CC(C#CC5C6C=CC=CC=6C=C6C=CC=CC=56)=CC=4)=CC=3)C=2C=1 | 7 | 7 | [0.57551694 0.17890626 0.7876076 0.30585938] | [0.08616185 0.32539063 0.90911788 0.57460939] | 1H NMR | 400 MHz | CDCl3 | 6.80 (d, J = 8.2 Hz, 4H), 7.36-7.58 (m, 18H), 7.84 (d, J = 8.2 Hz, 2H), 7.98-8.05 (m, 8H), 8.41 (s, 2H), 8.56 (d, J = 8.7 Hz, 4H) | null | [('d', ['8.2Hz'], '4H', 6.8, 6.8), ('m', [], '18H', 7.58, 7.36), ('d', ['8.2Hz'], '2H', 7.84, 7.84), ('m', [], '8H', 8.05, 7.98), ('s', [], '2H', 8.41, 8.41), ('d', ['8.7Hz'], '4H', 8.56, 8.56)] | 38 | 13 | 38 |
10.1002_adsc.202100030 | c1cc2ccc3oc4cccc5ccc6oc(c1)c2c3c6c45 | 2 | 2 | [0.13874869 0.15058594 0.26616532 0.23945313] | [0.28191967 0.14453126 0.88003155 0.24648439] | 1H NMR | 400 MHz | C6D6 | 6.88 (d, J = 9.0 Hz, 2H), 6.84-6.79 (m, 4H), 6.69 (d, J = 9.0 Hz, 2H), 6.59-6.54 (m, 2H) | null | [('d', ['9.0Hz'], '2H', 6.88, 6.88), ('m', [], '4H', 6.84, 6.79), ('d', ['9.0Hz'], '2H', 6.69, 6.69), ('m', [], '2H', 6.59, 6.54)] | 10 | 5 | 10 |
10.1002_adsc.202100030 | c1cc2ccc3oc4cccc5ccc6oc(c1)c2c3c6c45 | 2 | 2 | [0.13874869 0.15058594 0.26616532 0.23945313] | [0.28191967 0.14453126 0.88003155 0.24648439] | 13C NMR | 101 MHz | C6D6 | 153.1, 144.6, 131.7, 127.4, 126.5, 122.1, 120.3, 117.5, 112.0, 108.9 | null | [(153.1, None, None), (144.6, None, None), (131.7, None, None), (127.4, None, None), (126.5, None, None), (122.1, None, None), (120.3, None, None), (117.5, None, None), (112.0, None, None), (108.9, None, None)] | 20 | 10 | 10 |
10.1002_adsc.202100030 | CC(=O)c1ccc(-c2cccn2C)cc1 | 5 | 5 | [0.12354715 0.44062501 0.26782368 0.52578126] | [0.11387343 0.42812501 0.88003155 0.58437501] | 1H NMR | 400 MHz | CDCl3 | 7.99 (dt, J = 8.5, 1.9 Hz, 2H), 7.50 (dt, J = 8.5, 1.9 Hz, 2H), 6.78-6.76 (m, 1H), 6.35 (dd, J = 1.8, 3.6 Hz, 1H), 6.23 (dd, J = 2.7, 3.6 Hz, 1H), 3.72 (s, 3H), 2.62 (s, 3H) | null | [('dt', ['8.5Hz', '1.9Hz'], '2H', 7.99, 7.99), ('dt', ['8.5Hz', '1.9Hz'], '2H', 7.5, 7.5), ('m', [], '1H', 6.78, 6.76), ('dd', ['1.8Hz', '3.6Hz'], '1H', 6.35, 6.35), ('dd', ['2.7Hz', '3.6Hz'], '1H', 6.23, 6.23), ('s', [], '3H', 3.72, 3.72), ('s', [], '3H', 2.62, 2.62)] | 13 | 7 | 13 |
10.1002_adsc.202100030 | CC(=O)c1ccc(-c2cccn2C)cc1 | 5 | 5 | [0.12354715 0.44062501 0.26782368 0.52578126] | [0.11387343 0.42812501 0.88003155 0.58437501] | 13C NMR | 101 MHz | CDCl3 | 197.6, 137.9, 134.9, 133.4, 128.6, 128.0, 125.3, 110.2, 108.4, 35.4, 26.6 | null | [(197.6, None, None), (137.9, None, None), (134.9, None, None), (133.4, None, None), (128.6, None, None), (128.0, None, None), (125.3, None, None), (110.2, None, None), (108.4, None, None), (35.4, None, None), (26.6, None, None)] | 13 | 11 | 11 |
10.1002_adsc.202100030 | Cn1cccc1-c1ccc(C=O)cc1 | 5 | 5 | [0.12409992 0.63359378 0.27445707 0.71953128] | [0.29131698 0.62226567 0.87947875 0.72382817] | 1H NMR | 400 MHz | CDCl3 | 10.02 (s, 1H), 7.90 (dt, J = 8.4, 1.8 Hz, 2H), 7.57 (dt, J = 8.4, 1.8 Hz, 2H), 6.80-6.78 (m, 1H), 6.39 (dd, J = 3.7, 1.8 Hz, 1H), 6.24 (dd, J = 3.7, 2.7 Hz, 1H), 3.75 (s, 3H) | null | [('s', [], '1H', 10.02, 10.02), ('dt', ['8.4Hz', '1.8Hz'], '2H', 7.9, 7.9), ('dt', ['8.4Hz', '1.8Hz'], '2H', 7.57, 7.57), ('m', [], '1H', 6.8, 6.78), ('dd', ['3.7Hz', '1.8Hz'], '1H', 6.39, 6.39), ('dd', ['3.7Hz', '2.7Hz'], '1H', 6.24, 6.24), ('s', [], '3H', 3.75, 3.75)] | 11 | 7 | 11 |
10.1002_adsc.202100030 | Cn1cccc1-c1ccc(C=O)cc1 | 5 | 5 | [0.12409992 0.63359378 0.27445707 0.71953128] | [0.29131698 0.62226567 0.87947875 0.72382817] | 13C NMR | 101 MHz | CDCl3 | 191.8, 139.2, 134.2, 133.2, 130.0, 128.2, 125.8, 110.7, 108.5, 35.6 | null | [(191.8, None, None), (139.2, None, None), (134.2, None, None), (133.2, None, None), (130.0, None, None), (128.2, None, None), (125.8, None, None), (110.7, None, None), (108.5, None, None), (35.6, None, None)] | 12 | 10 | 10 |
10.1002_adsc.202100030 | COC(=O)c1ccc(-c2cccn2C)cc1 | 6 | 6 | [0.12327076 0.57343754 0.29739759 0.65859376] | [0.31508669 0.56171879 0.87782044 0.66484378] | 1H NMR | 300 MHz | CDCl3 | 8.06 (d, J = 8.7 Hz, 2H), 7.48 (d, J = 8.7 Hz, 2H), 6.77 (dd, J = 2.7, 1.8 Hz, 1H), 6.34 (dd, J = 3.7, 1.8 Hz, 1H), 6.23 (dd, J = 3.7, 2.7 Hz, 1H), 3.93 (s, 3H), 3.72 (s, 3H) | null | [('d', ['8.7Hz'], '2H', 8.06, 8.06), ('d', ['8.7Hz'], '2H', 7.48, 7.48), ('dd', ['2.7Hz', '1.8Hz'], '1H', 6.77, 6.77), ('dd', ['3.7Hz', '1.8Hz'], '1H', 6.34, 6.34), ('dd', ['3.7Hz', '2.7Hz'], '1H', 6.23, 6.23), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.72, 3.72)] | 13 | 7 | 13 |
10.1002_adsc.202100030 | COC(=O)c1ccc(-c2cccn2C)cc1 | 6 | 6 | [0.12327076 0.57343754 0.29739759 0.65859376] | [0.31508669 0.56171879 0.87782044 0.66484378] | 13C NMR | 75 MHz | CDCl3 | 167.1, 137.8, 133.6, 129.9, 128.0, 128.0, 125.2, 110.2, 108.4, 52.3, 35.6 | null | [(167.1, None, None), (137.8, None, None), (133.6, None, None), (129.9, None, None), (128.0, None, None), (128.0, None, None), (125.2, None, None), (110.2, None, None), (108.4, None, None), (52.3, None, None), (35.6, None, None)] | 13 | 11 | 11 |
10.1002_adsc.202100030 | Cn1cccc1-c1ccccc1C#N | 7 | 7 | [0.12382353 0.20585939 0.22664128 0.27382814] | [0.11553178 0.19453126 0.88113716 0.36757814] | 1H NMR | 400 MHz | CDCl3 | 7.74 (ddd, J = 7.6, 1.4, 0.7 Hz, 1H), 7.61 (ddd, J = 8.0, 7.6, 1.4 Hz, 1H), 7.46-7.37 (m, 2H), 6.80 (dd, J = 2.7, 1.8 Hz, 1H), 6.41 (dd, J = 3.7, 1.8 Hz, 1H), 6.25 (dd, J = 3.7, 2.7 Hz, 1H), 3.62 (s, 3H) | null | [('ddd', ['7.6Hz', '1.4Hz', '0.7Hz'], '1H', 7.74, 7.74), ('ddd', ['8.0Hz', '7.6Hz', '1.4Hz'], '1H', 7.61, 7.61), ('m', [], '2H', 7.46, 7.37), ('dd', ['2.7Hz', '1.8Hz'], '1H', 6.8, 6.8), ('dd', ['3.7Hz', '1.8Hz'], '1H', 6.41, 6.41), ('dd', ['3.7Hz', '2.7Hz'], '1H', 6.25, 6.25), ('s', [], '3H', 3.62, 3.62)] | 10 | 8 | 10 |
10.1002_adsc.202100030 | Cn1cccc1-c1ccccc1C#N | 7 | 7 | [0.12382353 0.20585939 0.22664128 0.27382814] | [0.11553178 0.19453126 0.88113716 0.36757814] | 13C NMR | 101 MHz | CDCl3 | 136.9, 133.6, 132.4, 130.9, 129.9, 127.4, 124.8, 118.7, 112.8, 11.5, 108.3, 34.9 | null | [(136.9, None, None), (133.6, None, None), (132.4, None, None), (130.9, None, None), (129.9, None, None), (127.4, None, None), (124.8, None, None), (118.7, None, None), (112.8, None, None), (11.5, None, None), (108.3, None, None), (34.9, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202100030 | COc1cc(OC)c(-c2ccccc2C#N)c(OC)c1 | 7 | 7 | [0.12382353 0.70703132 0.28302523 0.77734382] | [0.297674 0.70625004 0.87892595 0.79062506] | 1H NMR | 400 MHz | CDCl3 | 7.70 (ddd, J = 7.7, 1.4, 0.7 Hz, 1H), 7.58 (td, J = 7.7, 1.4 Hz, 1H), 7.42-7.33 (m, 2H), 6.23 (s, 2H), 3.87 (s, 3H), 3.75 (s, 6H) | null | [('ddd', ['7.7Hz', '1.4Hz', '0.7Hz'], '1H', 7.7, 7.7), ('td', ['7.7Hz', '1.4Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.42, 7.33), ('s', [], '2H', 6.23, 6.23), ('s', [], '3H', 3.87, 3.87), ('s', [], '6H', 3.75, 3.75)] | 15 | 7 | 15 |
10.1002_adsc.202100030 | COc1cc(OC)c(-c2ccccc2C#N)c(OC)c1 | 7 | 7 | [0.12382353 0.70703132 0.28302523 0.77734382] | [0.297674 0.70625004 0.87892595 0.79062506] | 13C NMR | 101 MHz | CDCl3 | 161.9, 158.3, 138.8, 132.6, 132.5, 131.9, 126.9, 119.0, 114.7, 108.5, 90.8, 55.8, 55.4 | null | [(161.9, None, None), (158.3, None, None), (138.8, None, None), (132.6, None, None), (132.5, None, None), (131.9, None, None), (126.9, None, None), (119.0, None, None), (114.7, None, None), (108.5, None, None), (90.8, None, None), (55.8, None, None), (55.4, None, None)] | 16 | 13 | 13 |
10.1002_adsc.202100030 | [C-]#[N+]c1ccccc1P(OCC)(OCC)=O | 8 | 8 | [0.1249291 0.11796876 0.23714418 0.17890626] | [0.11663735 0.10703125 0.88113716 0.29804688] | 1H NMR | 300 MHz | CDCl3 | 8.16-8.06 (m, 1H), 7.85-7.76 (m, 1H), 7.73-7.60 (m, 2H), 4.34-4.12 (m, 4H), 1.37 (t, J = 7.1 Hz, 6H) | null | [('m', [], '1H', 8.16, 8.06), ('m', [], '1H', 7.85, 7.76), ('m', [], '2H', 7.73, 7.6), ('m', [], '4H', 4.34, 4.12), ('t', ['7.1Hz'], '6H', 1.37, 1.37)] | 14 | 6 | 14 |
10.1002_adsc.202100030 | [C-]#[N+]c1ccccc1P(OCC)(OCC)=O | 8 | 8 | [0.1249291 0.11796876 0.23714418 0.17890626] | [0.11663735 0.10703125 0.88113716 0.29804688] | 31P NMR | 162 MHz | CDCl3 | 12.6 | null | [(12.6, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202100030 | [C-]#[N+]c1ccccc1P(OCC)(OCC)=O | 8 | 8 | [0.1249291 0.11796876 0.23714418 0.17890626] | [0.11663735 0.10703125 0.88113716 0.29804688] | 13C NMR | 101 MHz | CDCl3 | 134.5 (d, JCP = 6.8 Hz), 134.4 (d, JCP = 9.4 Hz), 132.4 (d, JCP = 2.6 Hz), 132.3 (d, JCP = 189.0 Hz), 132.2 (d, JCP = 14.0 Hz), 117.1 (d, JCP = 6.0 Hz), 114.6 (d, JCP = 4.8 Hz), 63.2 (d, JCP = 6.0 Hz), 16.2 (d, JCP = 6.3 Hz) | null | [(134.5, 'd', 6.8), (134.4, 'd', 9.4), (132.4, 'd', 2.6), (132.3, 'd', 189.0), (132.2, 'd', 14.0), (117.1, 'd', 6.0), (114.6, 'd', 4.8), (63.2, 'd', 6.0), (16.2, 'd', 6.3)] | 11 | 9 | 9 |
10.1002_adsc.202100030 | CC(C1NC2C(=CC=CC=2)C=1)(C(OCC)=O)C(OCC)=O | 8 | 8 | [0.12327076 0.34726565 0.29463368 0.39726565] | [0.30983523 0.33593754 0.87782044 0.40312503] | 1H NMR | 400 MHz | CDCl3 | 9.09 (br, 1H), 7.58 (d, J = 7.9 Hz, 1H), 7.37 (d, J = 8.2 Hz, 1H), 7.18 (t, J = 7.7 Hz, 1H), 7.08 (t, J = 7.3 Hz, 1H), 6.48-6.46 (m, 1H), 4.24 (q, J = 7.1 Hz, 4H), 1.95 (s, 3H), 1.27 (t, J = 7.1 Hz, 6H) | null | [('br', [], '1H', 9.09, 9.09), ('d', ['7.9Hz'], '1H', 7.58, 7.58), ('d', ['8.2Hz'], '1H', 7.37, 7.37), ('t', ['7.7Hz'], '1H', 7.18, 7.18), ('t', ['7.3Hz'], '1H', 7.08, 7.08), ('m', [], '1H', 6.48, 6.46), ('q', ['7.1Hz'], '4H', 4.24, 4.24), ('s', [], '3H', 1.95, 1.95), ('t', ['7.1Hz'], '6H', 1.27, 1.27)] | 19 | 9 | 19 |
10.1002_adsc.202100030 | CC(C1NC2C(=CC=CC=2)C=1)(C(OCC)=O)C(OCC)=O | 8 | 8 | [0.12327076 0.34726565 0.29463368 0.39726565] | [0.30983523 0.33593754 0.87782044 0.40312503] | 13C NMR | 101 MHz | CDCl3 | 170.4, 136.2, 134.8, 127.5, 122.2, 120.6, 119.8, 111.1, 101.4, 62.2, 54.4, 21.2, 14.0 | null | [(170.4, None, None), (136.2, None, None), (134.8, None, None), (127.5, None, None), (122.2, None, None), (120.6, None, None), (119.8, None, None), (111.1, None, None), (101.4, None, None), (62.2, None, None), (54.4, None, None), (21.2, None, None), (14.0, None, None)] | 16 | 13 | 13 |
10.1002_adsc.202100030 | C(F)(F)(F)C1=C(C)C2C(=CC=CC=2)O1 | 9 | 9 | [0.12299437 0.41640626 0.25124017 0.46640627] | [0.114979 0.4058594 0.88003155 0.5621094 ] | 19F NMR | 376 MHz | CDCl3 | -62.0 (q, JHF = 2.0 Hz) | null | [(-62.0, 'q', 2.0)] | 3 | 1 | 1 |
10.1002_adsc.202100030 | Cc1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)oc2ccccc12 | 9 | 9 | [0.12354715 0.61132812 0.34189669 0.6972657 ] | [0.35848019 0.60078129 0.87782044 0.70234379] | 19F NMR | 376 MHz | CDCl3 | -80.8 (br s, 3F),-111.4 (t, J = 13.2 Hz, 2F),-122.2 (br, 2F),-122.8 (m, 4F),-126.2 (m, 2F) | null | [(-111.4, 't', 13.2), (-122.2, 'br', None), (-122.8, 'm', None), (-126.2, 'm', None), ([-80.8, -80.8], 'brs', [])] | 13 | 6 | 5 |
10.1002_adsc.202100030 | [C-]#[N+]c1ccc(C2CCCC(=O)C2)cc1 | 10 | 10 | [0.12299437 0.45859377 0.26782368 0.54453127] | [0.11719013 0.44531254 0.88113716 0.63671875] | 1H NMR | 400 MHz | CDCl3 | 7.64 (d, J = 8.2 Hz, 2H), 7.34 (d, J = 8.2 Hz, 2H), 3.08 (tt, J = 11.7, 3.8 Hz, 1H), 2.63-2.56 (m, 1H), 2.56-2.45 (m, 2H), 2.45-2.35 (m, 1H), 2.21-2.13 (m, 1H), 2.13-2.06 (m, 1H), 1.92-1.74 (m, 2H) | null | [('d', ['8.2Hz'], '2H', 7.64, 7.64), ('d', ['8.2Hz'], '2H', 7.34, 7.34), ('tt', ['11.7Hz', '3.8Hz'], '1H', 3.08, 3.08), ('m', [], '1H', 2.63, 2.56), ('m', [], '2H', 2.56, 2.45), ('m', [], '1H', 2.45, 2.35), ('m', [], '1H', 2.21, 2.13), ('m', [], '1H', 2.13, 2.06), ('m', [], '2H', 1.92, 1.74)] | 13 | 7 | 13 |
10.1002_adsc.202100030 | [C-]#[N+]c1ccc(C2CCCC(=O)C2)cc1 | 10 | 10 | [0.12299437 0.45859377 0.26782368 0.54453127] | [0.11719013 0.44531254 0.88113716 0.63671875] | 13C NMR | 101 MHz | CDCl3 | 209.8, 149.5, 132.6, 127.5, 118.8, 110.7, 48.2, 44.6, 41.1, 32.3, 25.3 | null | [(209.8, None, None), (149.5, None, None), (132.6, None, None), (127.5, None, None), (118.8, None, None), (110.7, None, None), (48.2, None, None), (44.6, None, None), (41.1, None, None), (32.3, None, None), (25.3, None, None)] | 13 | 11 | 11 |
10.1002_adsc.202100030 | C(c1ccc(C2CC(=O)C[C@@](C)(C)C2)cc1)#N | 10 | 10 | [0.12409992 0.68671879 0.28993502 0.77500006] | [0.30955885 0.67500004 0.88003155 0.77812503] | 1H NMR | 400 MHz | CDCl3 | 7.64 (d, J = 8.3 Hz, 2H), 7.35 (d, J = 8.3 Hz, 2H), 3.21 (tt, J = 12.5, 4.4 Hz, 1H), 2.57-2.50 (m, 1H), 2.46-2.30 (m, 2H), 2.22 (dt, J = 13.5, 2.0 Hz, 1H), 1.88-1.75 (m, 2H), 1.15 (s, 3H), 1.02 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.64, 7.64), ('d', ['8.3Hz'], '2H', 7.35, 7.35), ('tt', ['12.5Hz', '4.4Hz'], '1H', 3.21, 3.21), ('m', [], '1H', 2.57, 2.5), ('m', [], '2H', 2.46, 2.3), ('dt', ['13.5Hz', '2.0Hz'], '1H', 2.22, 2.22), ('m', [], '2H', 1.88, 1.75), ('s', [], '3H', 1.15, 1.15), ('s', [], '3H', 1.02, 1.02)] | 17 | 7 | 17 |
10.1002_adsc.202100030 | N#Cc1ccc(C2CCC(=O)C2)cc1 | 11 | 11 | [0.12354715 0.41718751 0.26865286 0.49765627] | [0.28634192 0.40546876 0.88003155 0.50859378] | 1H NMR | 400 MHz | CDCl3 | 7.65 (dt, J = 8.3, 1.9 Hz, 2H), 7.38 (d, J = 8.3 Hz, 2H), 3.54-3.43 (m, 1H), 2.71 (dd, J = 17.9, 8.9 Hz, 1H), 2.55-2.44 (m, 2H), 2.40-2.28 (m, 2H), 2.05-1.93 (m, 1H) | null | [('dt', ['8.3Hz', '1.9Hz'], '2H', 7.65, 7.65), ('d', ['8.3Hz'], '2H', 7.38, 7.38), ('m', [], '1H', 3.54, 3.43), ('dd', ['17.9Hz', '8.9Hz'], '1H', 2.71, 2.71), ('m', [], '2H', 2.55, 2.44), ('m', [], '2H', 2.4, 2.28), ('m', [], '1H', 2.05, 1.93)] | 11 | 6 | 11 |
10.1002_adsc.202100030 | N#Cc1ccc(C2CCC(=O)C2)cc1 | 11 | 11 | [0.12354715 0.41718751 0.26865286 0.49765627] | [0.28634192 0.40546876 0.88003155 0.50859378] | 13C NMR | 101 MHz | CDCl3 | 216.8, 148.5, 132.6, 127.6, 118.8, 110.7, 45.3, 42.2, 38.7, 30.8 | null | [(216.8, None, None), (148.5, None, None), (132.6, None, None), (127.6, None, None), (118.8, None, None), (110.7, None, None), (45.3, None, None), (42.2, None, None), (38.7, None, None), (30.8, None, None)] | 12 | 10 | 10 |
10.1002_adsc.202100030 | FC(C1C=CC(N2CCCC2)=CC=1)(F)F | 12 | 12 | [0.12354715 0.65859376 0.27058759 0.72109376] | [0.28800028 0.64765629 0.87837324 0.73359379] | 1H NMR | 400 MHz | CDCl3 | 7.43 (d, J = 8.6 Hz, 2H), 6.54 (d, J = 8.6 Hz, 2H), 3.34-3.29 (m, 4H), 2.05-2.01 (m, 4H) | null | [('d', ['8.6Hz'], '2H', 7.43, 7.43), ('d', ['8.6Hz'], '2H', 6.54, 6.54), ('m', [], '4H', 3.34, 3.29), ('m', [], '4H', 2.05, 2.01)] | 12 | 4 | 12 |
10.1002_adsc.202100030 | FC(C1C=CC(N2CCCC2)=CC=1)(F)F | 12 | 12 | [0.12354715 0.65859376 0.27058759 0.72109376] | [0.28800028 0.64765629 0.87837324 0.73359379] | 19F NMR | 376 MHz | CDCl3 | -60.6 | null | [(-60.6, None, None)] | 3 | 1 | 1 |
10.1002_adsc.202100030 | FC(C1C=CC(N2CCCC2)=CC=1)(F)F | 12 | 12 | [0.12354715 0.65859376 0.27058759 0.72109376] | [0.28800028 0.64765629 0.87837324 0.73359379] | 13C NMR | 101 MHz | CDCl3 | 149.7, 126.4 (q, JCF = 3.7 Hz), 125.4 (q, JCF = 270.0 Hz), 116.6 (q, JCF = 32.5 Hz), 110.8, 47.5, 25.5 | null | [(149.7, None, None), (126.4, 'q', 3.7), (125.4, 'q', 270.0), (116.6, 'q', 32.5), (110.8, None, None), (47.5, None, None), (25.5, None, None)] | 11 | 7 | 7 |
10.1002_adsc.202100030 | FC(C1C=CC(N2CCOCC2)=CC=1)(F)F | 13 | 13 | [0.12382353 0.11640626 0.27832657 0.18515625] | [0.11774292 0.10683594 0.88058436 0.28066408] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 8.6 Hz, 2H), 6.92 (d, J = 8.6 Hz, 2H), 3.89-3.85 (m, 4H), 3.26-3.22 (m, 4H) | null | [('d', ['8.6Hz'], '2H', 7.5, 7.5), ('d', ['8.6Hz'], '2H', 6.92, 6.92), ('m', [], '4H', 3.89, 3.85), ('m', [], '4H', 3.26, 3.22)] | 12 | 4 | 12 |
10.1002_adsc.202100030 | FC(C1C=CC(N2CCOCC2)=CC=1)(F)F | 13 | 13 | [0.12382353 0.11640626 0.27832657 0.18515625] | [0.11774292 0.10683594 0.88058436 0.28066408] | 19F NMR | 376 MHz | CDCl3 | -61.4 | null | [(-61.4, None, None)] | 3 | 1 | 1 |
10.1002_adsc.202100030 | FC(C1C=CC(N2CCOCC2)=CC=1)(F)F | 13 | 13 | [0.12382353 0.11640626 0.27832657 0.18515625] | [0.11774292 0.10683594 0.88058436 0.28066408] | 13C NMR | 101 MHz | CDCl3 | 153.3, 126.4 (m), 124.6 (q, JCF = 270.8 Hz), 121.0 (q, JCF = 32.6 Hz), 114.3, 66.6, 48.2 | null | [(153.3, None, None), (126.4, None, None), (124.6, 'q', 270.8), (121.0, 'q', 32.6), (114.3, None, None), (66.6, None, None), (48.2, None, None)] | 11 | 7 | 7 |
10.1002_adsc.202100030 | CN(Cc1ccccc1)c1ccc(C(F)(F)F)cc1 | 13 | 13 | [0.12327076 0.3277344 0.31619224 0.39726565] | [0.33194657 0.31796877 0.88003155 0.40390627] | 1H NMR | 400 MHz | CDCl3 | 7.42 (d, J = 8.7 Hz, 2H), 7.35-7.30 (m, 2H), 7.28-7.23 (m, 1H), 7.20-7.16 (m, 2H), 6.72 (d, J = 8.7 Hz, 2H), 4.59 (s, 2H), 3.09 (s, 3H) | null | [('d', ['8.7Hz'], '2H', 7.42, 7.42), ('m', [], '2H', 7.35, 7.3), ('m', [], '1H', 7.28, 7.23), ('m', [], '2H', 7.2, 7.16), ('d', ['8.7Hz'], '2H', 6.72, 6.72), ('s', [], '2H', 4.59, 4.59), ('s', [], '3H', 3.09, 3.09)] | 14 | 7 | 14 |
10.1002_adsc.202100030 | CN(Cc1ccccc1)c1ccc(C(F)(F)F)cc1 | 13 | 13 | [0.12327076 0.3277344 0.31619224 0.39726565] | [0.33194657 0.31796877 0.88003155 0.40390627] | 19F NMR | 376 MHz | CDCl3 | -60.8 | null | [(-60.8, None, None)] | 3 | 1 | 1 |
10.1002_adsc.202100030 | CN(Cc1ccccc1)c1ccc(C(F)(F)F)cc1 | 13 | 13 | [0.12327076 0.3277344 0.31619224 0.39726565] | [0.33194657 0.31796877 0.88003155 0.40390627] | 13C NMR | 101 MHz | CDCl3 | 151.6, 137.9, 128.8, 127.2, 126.5 (m), 126.4, 125.2 (q, JCF = 269.2 Hz), 117.8 (q, JCF = 32.6 Hz), 111.2, 56.1, 38.8 | null | [(151.6, None, None), (137.9, None, None), (128.8, None, None), (127.2, None, None), (126.5, None, None), (126.4, None, None), (125.2, 'q', 269.2), (117.8, 'q', 32.6), (111.2, None, None), (56.1, None, None), (38.8, None, None)] | 15 | 11 | 11 |
10.1002_adsc.202100030 | [C-]#[N+]c1ccc(N2CCCC2)cc1 | 13 | 13 | [0.12354715 0.55703126 0.26616532 0.61796878] | [0.28191967 0.54726564 0.87892595 0.63242193] | 1H NMR | 400 MHz | CDCl3 | 7.44 (m, 2H), 6.50 (m, 2H), 3.34-3.30 (m, 4H), 2.07-2.01 (m, 4H) | null | [('m', [], '2H', 7.44, 7.44), ('m', [], '2H', 6.5, 6.5), ('m', [], '4H', 3.34, 3.3), ('m', [], '4H', 2.07, 2.01)] | 12 | 4 | 12 |
10.1002_adsc.202100030 | [C-]#[N+]c1ccc(N2CCCC2)cc1 | 13 | 13 | [0.12354715 0.55703126 0.26616532 0.61796878] | [0.28191967 0.54726564 0.87892595 0.63242193] | 13C NMR | 101 MHz | CDCl3 | 150.0, 133.5, 121.0, 111.4, 96.5, 47.5, 25.4 | null | [(150.0, None, None), (133.5, None, None), (121.0, None, None), (111.4, None, None), (96.5, None, None), (47.5, None, None), (25.4, None, None)] | 11 | 7 | 7 |
10.1002_adsc.202100030 | COc1ccc(N2CCCC2)cc1 | 14 | 14 | [0.12299437 0.20390626 0.27528625 0.26484376] | [0.29325172 0.19472658 0.87892595 0.27988283] | 1H NMR | 400 MHz | CDCl3 | 6.87-6.82 (d, J = 9.0 Hz, 2H), 6.56-6.51 (m, 2H), 3.75 (s, 3H), 3.26-3.20 (m, 4H), 2.01-1.96 (m, 4H) | null | [('d', ['9.0Hz'], '2H', 6.87, 6.82), ('m', [], '2H', 6.56, 6.51), ('s', [], '3H', 3.75, 3.75), ('m', [], '4H', 3.26, 3.2), ('m', [], '4H', 2.01, 1.96)] | 15 | 5 | 15 |
10.1002_adsc.202100030 | COc1ccc(N2CCCC2)cc1 | 14 | 14 | [0.12299437 0.20390626 0.27528625 0.26484376] | [0.29325172 0.19472658 0.87892595 0.27988283] | 13C NMR | 101 MHz | CDCl3 | 150.8, 143.2, 115.0, 112.6, 56.0, 48.3, 25.4 | null | [(150.8, None, None), (143.2, None, None), (115.0, None, None), (112.6, None, None), (56.0, None, None), (48.3, None, None), (25.4, None, None)] | 11 | 7 | 7 |
10.1002_adsc.202100030 | C(c1ccc(NN=C(c2ccccc2)c2ccccc2)cc1)(F)(F)F | 14 | 14 | [0.1249291 0.39140628 0.33775081 0.48593752] | [0.35378154 0.38808595 0.87892595 0.49140629] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.52 (m, 6H), 7.47 (d, J = 8.6 Hz, 2H), 7.37-7.29 (m, 5H), 7.12 (d, J = 8.6 Hz, 2H) | null | [('m', [], '6H', 7.66, 7.52), ('d', ['8.6Hz'], '2H', 7.47, 7.47), ('m', [], '5H', 7.37, 7.29), ('d', ['8.6Hz'], '2H', 7.12, 7.12)] | 15 | 6 | 15 |
10.1002_adsc.202100030 | C(c1ccc(NN=C(c2ccccc2)c2ccccc2)cc1)(F)(F)F | 14 | 14 | [0.1249291 0.39140628 0.33775081 0.48593752] | [0.35378154 0.38808595 0.87892595 0.49140629] | 19F NMR | 376 MHz | CDCl3 | -61.2 | null | [(-61.2, None, None)] | 3 | 1 | 1 |
10.1002_adsc.202100030 | C(c1ccc(NN=C(c2ccccc2)c2ccccc2)cc1)(F)(F)F | 14 | 14 | [0.1249291 0.39140628 0.33775081 0.48593752] | [0.35378154 0.38808595 0.87892595 0.49140629] | 13C NMR | 101 MHz | CDCl3 | 147.0, 146.2, 137.9, 132.3, 129.8, 129.6, 129.0, 128.6, 128.3, 126.7, 126.6, 121.7, 121.4, 112.4 | null | [(147.0, None, None), (146.2, None, None), (137.9, None, None), (132.3, None, None), (129.8, None, None), (129.6, None, None), (129.0, None, None), (128.6, None, None), (128.3, None, None), (126.7, None, None), (126.6, None, None), (121.7, None, None), (121.4, None, None), (112.4, None, None)] | 20 | 10 | 14 |
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