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.201805823 | CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c2c(c(C(C)=O)c1)CCCC2 | 41 | 41 | [0.6484231 0.50078128 0.79644473 0.63828131] | [0.11819637 0.67187507 0.87874031 0.91250001] | 13C NMR | 176 MHz | CDCl3 | 202.3, 166.6, 147.8, 147.2, 143.0, 141.6, 139.1, 137.6, 129.5, 127.6, 127.5, 123.6, 61.3, 30.5, 29.4, 28.5, 22.4, 22.2, 13.9 | null | [(202.3, None, None), (166.6, None, None), (147.8, None, None), (147.2, None, None), (143.0, None, None), (141.6, None, None), (139.1, None, None), (137.6, None, None), (129.5, None, None), (127.6, None, None), (127.5, None, None), (123.6, None, None), (61.3, None, None), (30.5, None, None), (29.4, None, None), (28.5, ... | 21 | 19 | 19 |
10.1002_chem.201805823 | c1(-c2c(C(OCC)=O)cc(C(C)=O)c3c2COCC3)ccccc1 | 43 | 43 | [0.61638856 0.09414063 0.76882876 0.18144532] | [0.11709173 0.21015626 0.87874031 0.56093751] | 1H NMR | 400 MHz | CDCl3 | 8.18 (s, 1H), 7.41-7.36 (m, 3H), 7.14-7.09 (m, 2H), 4.40 (q, J = 1.1 Hz, 2H), 3.99 (q, J = 7.1 Hz, 2H), 3.87 (t, J = 5.8 Hz, 2H), 3.24-3.18 (m, 2H), 2.66 (s, 3H), 0.90 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 8.18, 8.18), ('m', [], '3H', 7.41, 7.36), ('m', [], '2H', 7.14, 7.09), ('q', ['1.1Hz'], '2H', 4.4, 4.4), ('q', ['7.1Hz'], '2H', 3.99, 3.99), ('t', ['5.8Hz'], '2H', 3.87, 3.87), ('m', [], '2H', 3.24, 3.18), ('s', [], '3H', 2.66, 2.66), ('t', ['7.2Hz'], '3H', 0.9, 0.9)] | 20 | 10 | 20 |
10.1002_chem.201805823 | c1(-c2c(C(OCC)=O)cc(C(C)=O)c3c2COCC3)ccccc1 | 43 | 43 | [0.61638856 0.09414063 0.76882876 0.18144532] | [0.11709173 0.21015626 0.87874031 0.56093751] | 13C NMR | 126 MHz | CDCl3 | 200.7, 167.4, 142.8, 138.2, 137.9, 136.1, 135.7, 129.3, 129.2, 128.3, 127.8, 125.4, 67.9, 64.6, 61.1, 29.9, 28.0, 13.7 | null | [(200.7, None, None), (167.4, None, None), (142.8, None, None), (138.2, None, None), (137.9, None, None), (136.1, None, None), (135.7, None, None), (129.3, None, None), (129.2, None, None), (128.3, None, None), (127.8, None, None), (125.4, None, None), (67.9, None, None), (64.6, None, None), (61.1, None, None), (29.9, ... | 20 | 18 | 18 |
10.1002_anie.201704036 | c1ccc(-n2c(C(=C)COC3(C)C=CC(=O)C=C3)cc3ccccc3c2=O)nc1 | 20 | 20 | [0.15119747 0.64296876 0.35348449 0.72968754] | [0.14691699 0.72031256 0.84781045 0.87656256] | 1H NMR | 400 MHz | CDCl3 | 8.54 (dd, J = 4.8, 1.2 Hz, 1H), 8.39 (d, J = 8.0 Hz, 1H), 7.85-7.78 (m, 1H), 7.68 (dd, J = 11.0, 4.1 Hz, 1H), 7.52 (dd, J = 11.9, 7.9 Hz, 2H), 7.38-7.31 (m, 2H), 6.63 (d, J = 10.2 Hz, 2H), 6.51 (s, 1H), 6.22 (d, J = 10.1 Hz, 2H), 5.34 (d, J = 1.3 Hz, 1H), 5.28 (d, J = 1.2 Hz, 1H), 3.61 (s, 2H), 1.38 (s, 3H) | null | [('dd', ['4.8Hz', '1.2Hz'], '1H', 8.54, 8.54), ('d', ['8.0Hz'], '1H', 8.39, 8.39), ('m', [], '1H', 7.85, 7.78), ('dd', ['11.0Hz', '4.1Hz'], '1H', 7.68, 7.68), ('dd', ['11.9Hz', '7.9Hz'], '2H', 7.52, 7.52), ('m', [], '2H', 7.38, 7.31), ('d', ['10.2Hz'], '2H', 6.63, 6.63), ('s', [], '1H', 6.51, 6.51), ('d', ['10.1Hz'], '... | 20 | 14 | 20 |
10.1002_anie.201704036 | c1ccc(-n2c(C(=C)COC3(C)C=CC(=O)C=C3)cc3ccccc3c2=O)nc1 | 20 | 20 | [0.15119747 0.64296876 0.35348449 0.72968754] | [0.14691699 0.72031256 0.84781045 0.87656256] | 13C NMR | 100 MHz | CDCl3 | 185.0, 163.0, 152.2, 151.3, 149.3, 141.7, 140.9, 137.9, 136.8, 133.1, 130.3, 128.3 | null | [(185.0, None, None), (163.0, None, None), (152.2, None, None), (151.3, None, None), (149.3, None, None), (141.7, None, None), (140.9, None, None), (137.9, None, None), (136.8, None, None), (133.1, None, None), (130.3, None, None), (128.3, None, None)] | 24 | 22 | 12 |
10.1002_adsc.201300501 | CC(C)Nc1nc2ccccc2s1 | 1 | 1 | [0.11636096 0.15390625 0.28468359 0.21132814] | [0.11401162 0.24140626 0.25124017 0.25468751] | 1H NMR | 300 MHz | CDCl3 | 1.32 (d, J = 6.3 Hz, 6 H), 3.85-4.00 (m, 1 H), 5.33 (br. s, 1 H), 7.07 (t, J = 7.2 Hz, 1 H), 7.28 (t, J = 7.2 Hz, 1 H), 7.52 (d, J = 8.1 Hz, 1 H), 7.57 (d, J = 7.8 Hz, 1 H) | null | [('d', ['6.3Hz'], '6H', 1.32, 1.32), ('m', [], '1H', 4.0, 3.85), ('brs', [], '1H', 5.33, 5.33), ('t', ['7.2Hz'], '1H', 7.07, 7.07), ('t', ['7.2Hz'], '1H', 7.28, 7.28), ('d', ['8.1Hz'], '1H', 7.52, 7.52), ('d', ['7.8Hz'], '1H', 7.57, 7.57)] | 12 | 7 | 12 |
10.1002_adsc.201300501 | CC(C)Nc1nc2ccccc2s1 | 1 | 1 | [0.11636096 0.15390625 0.28468359 0.21132814] | [0.11401162 0.24140626 0.25124017 0.25468751] | 13C NMR | 75 MHz | CDCl3 | 23.05, 47.62, 118.82, 120.73, 121.38, 125.88, 130.44, 152.56, 166.53 | null | [(23.05, None, None), (47.62, None, None), (118.82, None, None), (120.73, None, None), (121.38, None, None), (125.88, None, None), (130.44, None, None), (152.56, None, None), (166.53, None, None)] | 10 | 9 | 9 |
10.1002_adsc.201300501 | CC(C)CNc1nc2ccccc2s1 | 2 | 2 | [0.11580817 0.06826172 0.30264905 0.12548829] | [0.11442621 0.14414063 0.25704441 0.15742188] | 1H NMR | 300 MHz | CDCl3 | 1.01 (d, J = 6.6 Hz, 6 H), 1.91-2.02 (m, 1 H), 3.23 (d, J = 6.9 Hz, 2 H), 5.50 (br. s, 1 H), 7.07 (t, J = 7.8 Hz, 1 H), 7.29 (t, J = 7.5 Hz, 1 H), 7.52 (d, J = 8.1 Hz, 1 H), 7.58 (d, J = 7.2 Hz, 1 H) | null | [('d', ['6.6Hz'], '6H', 1.01, 1.01), ('m', [], '1H', 2.02, 1.91), ('d', ['6.9Hz'], '2H', 3.23, 3.23), ('brs', [], '1H', 5.5, 5.5), ('t', ['7.8Hz'], '1H', 7.07, 7.07), ('t', ['7.5Hz'], '1H', 7.29, 7.29), ('d', ['8.1Hz'], '1H', 7.52, 7.52), ('d', ['7.2Hz'], '1H', 7.58, 7.58)] | 14 | 8 | 14 |
10.1002_adsc.201300501 | CC(C)CNc1nc2ccccc2s1 | 2 | 2 | [0.11580817 0.06826172 0.30264905 0.12548829] | [0.11442621 0.14414063 0.25704441 0.15742188] | 13C NMR | 75 MHz | CDCl3 | 20.12, 28.61, 53.28, 118.80, 120.75, 121.39, 125.94, 130.39, 152.55, 167.85 | null | [(20.12, None, None), (28.61, None, None), (53.28, None, None), (118.8, None, None), (120.75, None, None), (121.39, None, None), (125.94, None, None), (130.39, None, None), (152.55, None, None), (167.85, None, None)] | 11 | 10 | 10 |
10.1002_adsc.201300501 | CC(C)Nc1nccs1 | 3 | 3 | [0.11580817 0.31289064 0.23631502 0.37070315] | [0.11276786 0.41640626 0.94415447 0.51562504] | 1H NMR | 300 MHz | CDCl3 | 1.28 (d, J = 6.6 Hz, 6 H), 3.66-3.77 (m, 1 H), 5.03 (br. s, 1 H), 6.48 (d, J = 3.6 Hz, 1 H), 7.10 (d, J = 3.6 Hz, 1 H) | null | [('d', ['6.6Hz'], '6H', 1.28, 1.28), ('m', [], '1H', 3.77, 3.66), ('brs', [], '1H', 5.03, 5.03), ('d', ['3.6Hz'], '1H', 6.48, 6.48), ('d', ['3.6Hz'], '1H', 7.1, 7.1)] | 10 | 5 | 10 |
10.1002_adsc.201300501 | CC(C)Nc1nccs1 | 3 | 3 | [0.11580817 0.31289064 0.23631502 0.37070315] | [0.11276786 0.41640626 0.94415447 0.51562504] | 13C NMR | 75 MHz | CDCl3 | 22.88, 47.90, 106.24, 139.08, 169.42 | null | [(22.88, None, None), (47.9, None, None), (106.24, None, None), (139.08, None, None), (169.42, None, None)] | 6 | 5 | 5 |
10.1002_adsc.201300501 | CNc1nc2ccc(F)cc2s1 | 4 | 4 | [0.11580817 0.18681642 0.28578914 0.23281251] | [0.11442621 0.25234376 0.25732078 0.26562502] | 1H NMR | 300 MHz | CDCl3 | 3.11 (s, 3 H), 5.88 (br. s, 1H), 7.03 (td, J = 9 Hz, J = 2.4 Hz, 1H), 7.31 (dd, J = 8.1 Hz, J = 2.7 Hz, 1H), 7.46 (dd, J = 8.7 Hz, J = 4.8 Hz, 1H) | null | [('s', [], '3H', 3.11, 3.11), ('brs', [], '1H', 5.88, 5.88), ('td', "['9Hz', '2.4Hz']", '1H', 7.03, 7.03), ('dd', "['8.1Hz', '2.7Hz']", '1H', 7.31, 7.31), ('dd', "['8.7Hz', '4.8Hz']", '1H', 7.46, 7.46)] | 7 | 5 | 7 |
10.1002_adsc.201300501 | CNc1nc2ccc(F)cc2s1 | 4 | 4 | [0.11580817 0.18681642 0.28578914 0.23281251] | [0.11442621 0.25234376 0.25732078 0.26562502] | 19F NMR | 376 MHz | CDCl3 | -121.56 | null | [(-121.56, None, None)] | 1 | 1 | 1 |
10.1002_adsc.201300501 | c1(CCNc2nc3ccc(F)cc3s2)ccccc1 | 4 | 4 | [0.11580817 0.68671879 0.34162028 0.73281251] | [0.1147026 0.75234376 0.25732078 0.76562507] | 1H NMR | 300 MHz | CDCl3 | 3.02 (t, J = 6.9 Hz, 2H), 3.71 (t, J = 6.9 Hz, 2H), 5.30 (br. s, 1H), 7.03 (td, J = 9.0 Hz, J = 2.7 Hz, 1H), 7.24-7.37 (m, 6H), 7.46 (dd, J = 8.7 Hz, J = 4.8 Hz, 1H) | null | [('t', ['6.9Hz'], '2H', 3.02, 3.02), ('t', ['6.9Hz'], '2H', 3.71, 3.71), ('brs', [], '1H', 5.3, 5.3), ('td', "['9.0Hz', '2.7Hz']", '1H', 7.03, 7.03), ('m', [], '6H', 7.37, 7.24), ('dd', "['8.7Hz', '4.8Hz']", '1H', 7.46, 7.46)] | 13 | 9 | 13 |
10.1002_adsc.201300501 | c1(CCNc2nc3ccc(F)cc3s2)ccccc1 | 4 | 4 | [0.11580817 0.68671879 0.34162028 0.73281251] | [0.1147026 0.75234376 0.25732078 0.76562507] | 19F NMR | 376 MHz | CDCl3 | -121.30 | null | [(-121.3, None, None)] | 1 | 1 | 1 |
10.1002_adsc.201300501 | Fc1ccc2nc(-n3cccn3)sc2c1 | 5 | 5 | [0.11608456 0.41210941 0.31453388 0.45820313] | [0.1147026 0.47734378 0.25732078 0.49062501] | 1H NMR | 300 MHz | CDCl3 | 6.55 (m, 1H), 7.22 (td, J = 9 Hz, J = 2.7 Hz, 1H), 7.54 (dd, J = 8.1 Hz, J = 2.7 Hz, 1H), 7.79 (m, 1H), 7.84 (dd, J = 9 Hz, J = 4.8 Hz, 1H), 8.46 (m, 1H) | null | [('m', [], '1H', 6.55, 6.55), ('td', "['9Hz', '2.7Hz']", '1H', 7.22, 7.22), ('dd', "['8.1Hz', '2.7Hz']", '1H', 7.54, 7.54), ('m', [], '1H', 7.79, 7.79), ('dd', "['9Hz', '4.8Hz']", '1H', 7.84, 7.84), ('m', [], '1H', 8.46, 8.46)] | 6 | 6 | 6 |
10.1002_adsc.201300501 | CCNc1nc(-c2ccc(Cl)cc2)cs1 | 6 | 6 | [0.11608456 0.11621095 0.3482537 0.19394532] | [0.11414982 0.21210938 0.27805017 0.22851564] | 1H NMR | 300 MHz | CDCl3 | 1.28 (t, J = 7.2 Hz, 3H), 3.28-3.37 (m, 2H), 5.54 (br. s, 1H), 6.69 (s, 1H), 7.35 (d, J = 8.7 Hz, 2H), 7.74 (d, J = 8.7 Hz, 2H) | null | [('t', ['7.2Hz'], '3H', 1.28, 1.28), ('m', [], '2H', 3.37, 3.28), ('brs', [], '1H', 5.54, 5.54), ('s', [], '1H', 6.69, 6.69), ('d', ['8.7Hz'], '2H', 7.35, 7.35), ('d', ['8.7Hz'], '2H', 7.74, 7.74)] | 11 | 6 | 11 |
10.1002_adsc.201300501 | CCNc1nc(-c2ccc(Cl)cc2)cs1 | 6 | 6 | [0.11608456 0.11621095 0.3482537 0.19394532] | [0.11414982 0.21210938 0.27805017 0.22851564] | 13C NMR | 75 MHz | CDCl3 | 14.67, 40.79, 101.01, 127.29 (2C), 128.64 (2C), 133.23, 133.51, 150.41, 169.75 | null | [(14.67, None, None), (40.79, None, None), (101.01, None, None), (127.29, None, None), (128.64, None, None), (133.23, None, None), (133.51, None, None), (150.41, None, None), (169.75, None, None)] | 11 | 9 | 9 |
10.1002_adsc.201300501 | Clc1ccc(-c2csc(-n3cccn3)n2)cc1 | 6 | 6 | [0.11608456 0.41953127 0.34991204 0.49921879] | [0.11387343 0.51640628 0.25814996 0.53046879] | 1H NMR | 300 MHz | CDCl3 | 6.52 (m, 1H), 7.25 (s, 1H), 7.43 (d, J = 8.7 Hz, 2H), 7.76 (d, J = 1.8 Hz, 1H), 7.86 (d, J = 8.7 Hz, 2H), 8.44 (d, J = 2.7 Hz, 1H) | null | [('m', [], '1H', 6.52, 6.52), ('s', [], '1H', 7.25, 7.25), ('d', ['8.7Hz'], '2H', 7.43, 7.43), ('d', ['1.8Hz'], '1H', 7.76, 7.76), ('d', ['8.7Hz'], '2H', 7.86, 7.86), ('d', ['2.7Hz'], '1H', 8.44, 8.44)] | 8 | 6 | 8 |
10.1002_adsc.201300501 | Clc1ccc(-c2csc(-n3cccn3)n2)cc1 | 6 | 6 | [0.11608456 0.41953127 0.34991204 0.49921879] | [0.11387343 0.51640628 0.25814996 0.53046879] | 13C NMR | 75 MHz | CDCl3 | 108.67, 109.49, 127.38 (2C), 127.47, 128.94 (2C), 132.50, 134.15, 142.79, 151.47, 161.15 | null | [(108.67, None, None), (109.49, None, None), (127.38, None, None), (127.47, None, None), (128.94, None, None), (132.5, None, None), (134.15, None, None), (142.79, None, None), (151.47, None, None), (161.15, None, None)] | 12 | 10 | 10 |
10.1002_anie.201710866 | [Si](C1C=CC=CC=1)(C)(C)/C(=C(/F)\F)/F | 4 | 4 | [0.14249844 0.15039063 0.25020073 0.19296875] | [0.14084148 0.20878907 0.8555429 0.24160158] | 1H NMR | 400 MHz | CDCl3 | 0.53 (s, 6H), 7.38-7.59 (m, 5H) | null | [('s', [], '6H', 0.53, 0.53), ('m', [], '5H', 7.59, 7.38)] | 11 | 4 | 11 |
10.1002_adsc.202200127 | Nc1ccccc1-c1cccnc1F | 2 | 2 | [0.1208199 0.13671876 0.23128378 0.20195314] | [0.1187487 0.25390627 0.42252443 0.26875001] | 1H NMR | 600 MHz | CDCl3 | 8.24 (d, J = 4.7 Hz, 1H), 7.84 (ddd, J = 9.3, 7.6, 1.7 Hz, 1H), 7.29 (ddd, J = 6.9, 5.0, 1.6 Hz, 1H), 7.23 (td, J = 7.8, 1.2 Hz, 1H), 7.11 (d, J = 7.6 Hz, 1H), 6.85 (t, J = 7.4 Hz, 1H), 6.80 (d, J = 8.1 Hz, 1H), 3.66 (br. s, 2H) | null | [('d', ['4.7Hz'], '1H', 8.24, 8.24), ('ddd', ['9.3Hz', '7.6Hz', '1.7Hz'], '1H', 7.84, 7.84), ('ddd', ['6.9Hz', '5.0Hz', '1.6Hz'], '1H', 7.29, 7.29), ('td', ['7.8Hz', '1.2Hz'], '1H', 7.23, 7.23), ('d', ['7.6Hz'], '1H', 7.11, 7.11), ('t', ['7.4Hz'], '1H', 6.85, 6.85), ('d', ['8.1Hz'], '1H', 6.8, 6.8), ('brs', [], '2H', 3... | 9 | 8 | 9 |
10.1002_adsc.202200127 | Nc1ccccc1-c1cccnc1F | 2 | 2 | [0.1208199 0.13671876 0.23128378 0.20195314] | [0.1187487 0.25390627 0.42252443 0.26875001] | 13C NMR | 151 MHz | CDCl3 | 160.8 (d, J = 240 Hz), 147.1 (d, J = 14.4 Hz), 144.2, 142.7 (d, J = 4.8 Hz), 131.1, 130.0, 121.9 (d, J = 4.3 Hz), 121.7 (d, J = 31.6 Hz), 119.6 (d, J = 3.8 Hz), 118.9, 116.3 | null | [(160.8, 'd', 240.0), (147.1, 'd', 14.4), (144.2, None, None), (142.7, 'd', 4.8), (131.1, None, None), (130.0, None, None), (121.9, 'd', 4.3), (121.7, 'd', 31.6), (119.6, 'd', 3.8), (118.9, None, None), (116.3, None, None)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | Nc1ccc(Cl)cc1-c1cccnc1F | 2 | 2 | [0.12068181 0.80781254 0.23059338 0.89375004] | [0.24522985 0.80625006 0.87929265 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 8.26 (d, J = 4.7 Hz, 1H), 7.82 (ddd, J = 9.2, 7.5, 1.5 Hz, 1H), 7.34-7.27 (m, 1H), 7.17 (dd, J = 8.6, 2.3 Hz, 1H), 7.09 (d, J = 2.3 Hz, 1H), 6.73 (d, J = 8.6 Hz, 1H), 3.66 (br. s, 2H) | null | [('d', ['4.7Hz'], '1H', 8.26, 8.26), ('ddd', ['9.2Hz', '7.5Hz', '1.5Hz'], '1H', 7.82, 7.82), ('m', [], '1H', 7.34, 7.27), ('dd', ['8.6Hz', '2.3Hz'], '1H', 7.17, 7.17), ('d', ['2.3Hz'], '1H', 7.09, 7.09), ('d', ['8.6Hz'], '1H', 6.73, 6.73), ('brs', [], '2H', 3.66, 3.66)] | 8 | 7 | 8 |
10.1002_adsc.202200127 | Nc1ccc(Cl)cc1-c1cccnc1F | 2 | 2 | [0.12068181 0.80781254 0.23059338 0.89375004] | [0.24522985 0.80625006 0.87929265 0.91250001] | 13C NMR | 126 MHz | CDCl3 | 160.6 (d, J = 240 Hz), 147.6 (d, J = 14.5 Hz), 142.9, 142.6 (d, J = 4.5 Hz), 130.6 (d, J = 0.7 Hz), 129.8, 123.4, 122.1 (d, J = 4.4 Hz), 120.9 (d, J = 4.0 Hz), 120.5 (d, J = 31.6 Hz), 117.4 | null | [(160.6, 'd', 240.0), (147.6, 'd', 14.5), (142.9, None, None), (142.6, 'd', 4.5), (130.6, 'd', 0.7), (129.8, None, None), (123.4, None, None), (122.1, 'd', 4.4), (120.9, 'd', 4.0), (120.5, 'd', 31.6), (117.4, None, None)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | Nc1cccc(F)c1-c1cccnc1F | 3 | 3 | [0.12054373 0.37890629 0.23073147 0.44765626] | [0.16569586 0.38046877 0.87929265 0.48515628] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 4.8 Hz, 1H), 7.85 (ddd, J = 9.2, 7.5, 1.8 Hz, 1H), 7.30 (ddd, J = 6.9, 4.9, 1.8 Hz, 1H), 7.18 (td, J = 8.2, 6.5 Hz, 1H), 6.61 (d, J = 8.3 Hz, 1H), 6.60 (t, J = 9.1 Hz, 1H), 3.96 (br. s, 2H) | null | [('d', ['4.8Hz'], '1H', 8.28, 8.28), ('ddd', ['9.2Hz', '7.5Hz', '1.8Hz'], '1H', 7.85, 7.85), ('ddd', ['6.9Hz', '4.9Hz', '1.8Hz'], '1H', 7.3, 7.3), ('td', ['8.2Hz', '6.5Hz'], '1H', 7.18, 7.18), ('d', ['8.3Hz'], '1H', 6.61, 6.61), ('t', ['9.1Hz'], '1H', 6.6, 6.6), ('brs', [], '2H', 3.96, 3.96)] | 8 | 7 | 8 |
10.1002_adsc.202200127 | Nc1cccc(F)c1-c1cccnc1F | 3 | 3 | [0.12054373 0.37890629 0.23073147 0.44765626] | [0.16569586 0.38046877 0.87929265 0.48515628] | 13C NMR | 126 MHz | CDCl3 | 161.2 (d, J = 241 Hz), 160.9 (d, J = 245 Hz), 148.0 (d, J = 14.4 Hz), 145.5 (d, J = 5.2 Hz), 143.6 (d, J = 4.3 Hz), 130.7 (d, J = 10.6 Hz), 121.8 (d, J = 4.4 Hz), 114.9 (d, J = 31.1 Hz), 111.7 (d, J = 2.8 Hz), 107.8 (dd, J = 19.6, 3.9 Hz), 105.6 (d, J = 22.5 Hz) | null | [(161.2, 'd', 241.0), (160.9, 'd', 245.0), (148.0, 'd', 14.4), (145.5, 'd', 5.2), (143.6, 'd', 4.3), (130.7, 'd', 10.6), (121.8, 'd', 4.4), (114.9, 'd', 31.1), (111.7, 'd', 2.8), (107.8, 'dd', [19.6, 3.9]), (105.6, 'd', 22.5)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | Nc1c(F)cc(F)cc1-c1cccnc1F | 3 | 4 | [0.12095797 0.80390629 0.25268619 0.88984379] | [0.11819637 0.08808594 0.42252443 0.10234375] | 1H NMR | 400 MHz | CDCl3 | 8.29 (d, J = 4.8 Hz, 1H), 7.84 (ddd, J = 9.4, 7.5, 1.8 Hz, 1H), 7.32 (ddd, J = 6.9, 4.9, 1.7 Hz, 1H), 6.88 (ddd, J = 10.9, 8.3, 2.8 Hz, 1H), 6.71 (d, J = 8.7 Hz, 1H), 3.59 (br. s, 2H) | null | [('d', ['4.8Hz'], '1H', 8.29, 8.29), ('ddd', ['9.4Hz', '7.5Hz', '1.8Hz'], '1H', 7.84, 7.84), ('ddd', ['6.9Hz', '4.9Hz', '1.7Hz'], '1H', 7.32, 7.32), ('ddd', ['10.9Hz', '8.3Hz', '2.8Hz'], '1H', 6.88, 6.88), ('d', ['8.7Hz'], '1H', 6.71, 6.71), ('brs', [], '2H', 3.59, 3.59)] | 7 | 6 | 7 |
10.1002_adsc.202200127 | O(c1ccc(-c2cccnc2F)c(N)c1)C | 4 | 4 | [0.12095797 0.41953127 0.27671208 0.48984377] | [0.29576709 0.41796879 0.87929265 0.50859378] | 1H NMR | 400 MHz | CDCl3 | 8.21 (d, J = 4.8 Hz, 1H), 7.82 (ddd, J = 9.3, 7.5, 1.7 Hz, 1H), 7.28-7.24 (m, 1H), 7.05 (d, J = 8.4 Hz, 1H), 6.48 (dd, J = 8.4, 2.3 Hz, 1H), 6.41 (d, J = 2.3 Hz, 1H), 4.16 (br. s, 2H), 3.82 (s, 3H) | null | [('d', ['4.8Hz'], '1H', 8.21, 8.21), ('ddd', ['9.3Hz', '7.5Hz', '1.7Hz'], '1H', 7.82, 7.82), ('m', [], '1H', 7.28, 7.24), ('d', ['8.4Hz'], '1H', 7.05, 7.05), ('dd', ['8.4Hz', '2.3Hz'], '1H', 6.48, 6.48), ('d', ['2.3Hz'], '1H', 6.41, 6.41), ('brs', [], '2H', 4.16, 4.16), ('s', [], '3H', 3.82, 3.82)] | 11 | 8 | 11 |
10.1002_adsc.202200127 | O(c1ccc(-c2cccnc2F)c(N)c1)C | 4 | 4 | [0.12095797 0.41953127 0.27671208 0.48984377] | [0.29576709 0.41796879 0.87929265 0.50859378] | 13C NMR | 126 MHz | CDCl3 | 161.2, 161.0 (d, J = 239 Hz), 146.8 (d, J = 14.4 Hz), 144.4, 142.8 (d, J = 4.8 Hz), 132.2, 121.9 (d, J = 4.3 Hz), 121.3 (d, J = 31.4 Hz), 113.1 (d, J = 3.9 Hz), 105.6, 102.1, 55.4 | null | [(161.2, None, None), (161.0, 'd', 239.0), (146.8, 'd', 14.4), (144.4, None, None), (142.8, 'd', 4.8), (132.2, None, None), (121.9, 'd', 4.3), (121.3, 'd', 31.4), (113.1, 'd', 3.9), (105.6, None, None), (102.1, None, None), (55.4, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202200127 | O(c1ccc(N)c(-c2cccnc2F)c1)C(F)(F)F | 5 | 5 | [0.12068181 0.11484375 0.2416398 0.20058595] | [0.25793321 0.11425782 0.87763573 0.20351564] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 4.7 Hz, 1H), 7.84 (ddd, J = 9.4, 7.4, 1.9 Hz, 1H), 7.32 (ddd, J = 6.9, 4.9, 1.7 Hz, 1H), 7.11 (dd, J = 8.8, 1.9 Hz, 1H), 7.01 (d, J = 2.1 Hz, 1H), 6.81 (d, J = 8.8 Hz, 1H), 3.92 (br. s, 2H) | null | [('d', ['4.7Hz'], '1H', 8.27, 8.27), ('ddd', ['9.4Hz', '7.4Hz', '1.9Hz'], '1H', 7.84, 7.84), ('ddd', ['6.9Hz', '4.9Hz', '1.7Hz'], '1H', 7.32, 7.32), ('dd', ['8.8Hz', '1.9Hz'], '1H', 7.11, 7.11), ('d', ['2.1Hz'], '1H', 7.01, 7.01), ('d', ['8.8Hz'], '1H', 6.81, 6.81), ('brs', [], '2H', 3.92, 3.92)] | 8 | 7 | 8 |
10.1002_adsc.202200127 | O(c1ccc(N)c(-c2cccnc2F)c1)C(F)(F)F | 5 | 5 | [0.12068181 0.11484375 0.2416398 0.20058595] | [0.25793321 0.11425782 0.87763573 0.20351564] | 13C NMR | 126 MHz | CDCl3 | 160.6 (d, J = 240 Hz), 147.8 (d, J = 14.5 Hz), 142.6 (d, J = 4.4 Hz), 142.5, 141.6 (q, J = 1.9 Hz), 124.0, 123.1, 122.1 (d, J = 4.5 Hz), 120.8 (q, J = 256 Hz), 120.6 (d, J = 3.9 Hz), 120.2 (d, J = 31.5 Hz), 117.2 | null | [(160.6, 'd', 240.0), (147.8, 'd', 14.5), (142.6, 'd', 4.4), (142.5, None, None), (141.6, 'q', 1.9), (124.0, None, None), (123.1, None, None), (122.1, 'd', 4.5), (120.8, 'q', 256.0), (120.6, 'd', 3.9), (120.2, 'd', 31.5), (117.2, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202200127 | Nc1ccccc1-c1ccc(Cl)nc1F | 5 | 5 | [0.12206261 0.56171879 0.266218 0.62734376] | [0.28057831 0.56250004 0.87818797 0.6328125 ] | 1H NMR | 400 MHz | CDCl3 | 7.82 (t, J = 8.5 Hz, 1H), 7.33 (d, J = 7.8 Hz, 1H), 7.23 (t, J = 7.7 Hz, 1H), 7.08 (d, J = 7.6 Hz, 1H), 6.85 (t, J = 7.6 Hz, 1H), 6.81 (d, J = 8.1 Hz, 1H), 3.64 (br. s, 2H) | null | [('t', ['8.5Hz'], '1H', 7.82, 7.82), ('d', ['7.8Hz'], '1H', 7.33, 7.33), ('t', ['7.7Hz'], '1H', 7.23, 7.23), ('d', ['7.6Hz'], '1H', 7.08, 7.08), ('t', ['7.6Hz'], '1H', 6.85, 6.85), ('d', ['8.1Hz'], '1H', 6.81, 6.81), ('brs', [], '2H', 3.64, 3.64)] | 8 | 7 | 8 |
10.1002_adsc.202200127 | Nc1ccccc1-c1ccc(Cl)nc1F | 5 | 5 | [0.12206261 0.56171879 0.266218 0.62734376] | [0.28057831 0.56250004 0.87818797 0.6328125 ] | 13C NMR | 126 MHz | CDCl3 | 159.4 (d, J = 247 Hz), 147.9 (d, J = 13.6 Hz), 144.7 (d, J = 4.8 Hz), 144.2, 131.0 (d, J = 0.8 Hz), 130.3, 122.3 (d, J = 5.1 Hz), 120.1 (d, J = 29.8 Hz), 119.1, 118.3 (d, J = 3.9 Hz), 116.4 | null | [(159.4, 'd', 247.0), (147.9, 'd', 13.6), (144.7, 'd', 4.8), (144.2, None, None), (131.0, 'd', 0.8), (130.3, None, None), (122.3, 'd', 5.1), (120.1, 'd', 29.8), (119.1, None, None), (118.3, 'd', 3.9), (116.4, None, None)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | Nc1ccccc1-c1ccc(F)nc1F | 6 | 6 | [0.12178646 0.21015626 0.25765704 0.27578126] | [0.273122 0.21093752 0.87818797 0.28164064] | 1H NMR | 400 MHz | CDCl3 | 7.94 (app q, J = 7.9 Hz, 1H), 7.25 (td, J = 7.7, 1.2 Hz, 1H), 7.10 (d, J = 7.5 Hz, 1H), 6.93 (dd, J = 8.0, 2.8 Hz, 1H), 6.89 (td, J = 7.6, 0.8 Hz, 1H), 6.85 (d, J = 8.1 Hz, 1H), 4.03 (br. s, 2H) | null | [('app q', ['7.9Hz'], '1H', 7.94, 7.94), ('td', ['7.7Hz', '1.2Hz'], '1H', 7.25, 7.25), ('d', ['7.5Hz'], '1H', 7.1, 7.1), ('dd', ['8.0Hz', '2.8Hz'], '1H', 6.93, 6.93), ('td', ['7.6Hz', '0.8Hz'], '1H', 6.89, 6.89), ('d', ['8.1Hz'], '1H', 6.85, 6.85), ('brs', [], '2H', 4.03, 4.03)] | 8 | 7 | 8 |
10.1002_adsc.202200127 | Cc1ccc(-c2ccc(F)nc2F)c(N)c1 | 6 | 6 | [0.12123413 0.68515631 0.2902439 0.75390632] | [0.1180583 0.82343754 0.42197211 0.83906254] | 1H NMR | 400 MHz | CDCl3 | 7.92 (app q, J = 8.0 Hz, 1H), 6.99 (d, J = 7.7 Hz, 1H), 6.91 (dd, J = 8.0, 2.8 Hz, 1H), 6.71 (d, J = 7.8 Hz, 1H), 6.67 (s, 1H), 3.96 (br. s, 2H), 2.33 (s, 3H) | null | [('app q', ['8.0Hz'], '1H', 7.92, 7.92), ('d', ['7.7Hz'], '1H', 6.99, 6.99), ('dd', ['8.0Hz', '2.8Hz'], '1H', 6.91, 6.91), ('d', ['7.8Hz'], '1H', 6.71, 6.71), ('s', [], '1H', 6.67, 6.67), ('brs', [], '2H', 3.96, 3.96), ('s', [], '3H', 2.33, 2.33)] | 10 | 7 | 10 |
10.1002_adsc.202200127 | Nc1cc(Cl)ccc1-c1ccc(F)nc1F | 7 | 7 | [0.12123413 0.28242188 0.28306376 0.35195314] | [0.11861062 0.42109376 0.42252443 0.43515627] | 1H NMR | 400 MHz | CDCl3 | 7.91 (dt, J = 9.1, 7.9 Hz, 1H), 7.00 (d, J = 8.3 Hz, 1H), 6.94 (dd, J = 8.0, 2.9 Hz, 1H), 6.91-6.74 (m, 2H), 3.93 (br. s, 2H) | null | [('dt', ['9.1Hz', '7.9Hz'], '1H', 7.91, 7.91), ('d', ['8.3Hz'], '1H', 7.0, 7.0), ('dd', ['8.0Hz', '2.9Hz'], '1H', 6.94, 6.94), ('m', [], '2H', 6.91, 6.74), ('brs', [], '2H', 3.93, 3.93)] | 7 | 6 | 7 |
10.1002_adsc.202200127 | Nc1ccc(F)cc1-c1ccc(F)nc1F | 7 | 7 | [0.1215103 0.71132814 0.2573809 0.79804692] | [0.11736789 0.85000001 0.42307674 0.89062507] | 1H NMR | 400 MHz | CDCl3 | 7.94 (app q, J = 8.3 Hz, 1H), 7.00 (td, J = 8.4, 2.9 Hz, 1H), 6.94 (dd, J = 8.1, 1.5 Hz, 1H), 6.90-6.82 (m, 2H), 4.41 (br. s, 2H) | null | [('app q', ['8.3Hz'], '1H', 7.94, 7.94), ('td', ['8.4Hz', '2.9Hz'], '1H', 7.0, 7.0), ('dd', ['8.1Hz', '1.5Hz'], '1H', 6.94, 6.94), ('m', [], '2H', 6.9, 6.82), ('brs', [], '2H', 4.41, 4.41)] | 7 | 6 | 7 |
10.1002_adsc.202200127 | O(c1ccc(N)c(-c2ccc(F)nc2F)c1)C | 8 | 8 | [0.1215103 0.34609376 0.26097098 0.43203126] | [0.11861062 0.48476564 0.42362906 0.49882815] | 1H NMR | 400 MHz | CDCl3 | 7.95 (dt, J = 9.2, 8.0 Hz, 1H), 6.92 (dd, J = 8.0, 2.8 Hz, 1H), 6.86 (dd, J = 8.7, 2.7 Hz, 1H), 6.80 (d, J = 8.7 Hz, 1H), 6.68 (d, J = 2.7 Hz, 1H), 3.80 (br. s, 2H), 3.77 (s, 3H) | null | [('dt', ['9.2Hz', '8.0Hz'], '1H', 7.95, 7.95), ('dd', ['8.0Hz', '2.8Hz'], '1H', 6.92, 6.92), ('dd', ['8.7Hz', '2.7Hz'], '1H', 6.86, 6.86), ('d', ['8.7Hz'], '1H', 6.8, 6.8), ('d', ['2.7Hz'], '1H', 6.68, 6.68), ('brs', [], '2H', 3.8, 3.8), ('s', [], '3H', 3.77, 3.77)] | 10 | 7 | 10 |
10.1002_adsc.202200127 | Nc1ccccc1-c1c(F)ccnc1F | 8 | 8 | [0.11888677 0.79492195 0.22879835 0.86093756] | [0.17011441 0.79296882 0.87818797 0.88671882] | 1H NMR | 600 MHz | CDCl3 | 8.23 (dd, J = 7.9, 5.8 Hz, 1H), 7.26 (td, J = 7.4 , 1.2 Hz, 1H), 7.12-7.08 (m, 2H), 6.86 (t, J = 7.5 Hz, 1H), 6.83 (d, J = 8.1 Hz, 1H), 3.61 (br. s, 2H) | null | [('dd', ['7.9Hz', '5.8Hz'], '1H', 8.23, 8.23), ('td', ['7.4Hz', '1.2Hz'], '1H', 7.26, 7.26), ('m', [], '2H', 7.12, 7.08), ('t', ['7.5Hz'], '1H', 6.86, 6.86), ('d', ['8.1Hz'], '1H', 6.83, 6.83), ('brs', [], '2H', 3.61, 3.61)] | 8 | 7 | 8 |
10.1002_adsc.202200127 | Cc1cnc(F)c(-c2ccc(Cl)cc2N)c1 | 9 | 9 | [0.12233877 0.37929689 0.28969158 0.44882815] | [0.11847253 0.51796876 0.42224826 0.53203128] | 1H NMR | 400 MHz | CDCl3 | 8.03 (s, 1H), 7.60 (dd, J = 9.1, 2.1 Hz, 1H), 7.02 (d, J = 7.9 Hz, 1H), 6.86-6.79 (m, 2H), 3.91 (br. s, 2H), 2.36 (s, 3H) | null | [('s', [], '1H', 8.03, 8.03), ('dd', ['9.1Hz', '2.1Hz'], '1H', 7.6, 7.6), ('d', ['7.9Hz'], '1H', 7.02, 7.02), ('m', [], '2H', 6.86, 6.79), ('brs', [], '2H', 3.91, 3.91), ('s', [], '3H', 2.36, 2.36)] | 10 | 7 | 10 |
10.1002_adsc.202200127 | Cc1cnc(F)c(-c2ccc(Cl)cc2N)c1 | 9 | 9 | [0.12233877 0.37929689 0.28969158 0.44882815] | [0.11847253 0.51796876 0.42224826 0.53203128] | 13C NMR | 126 MHz | CDCl3 | 159.1 (d, J = 237 Hz), 147.1 (d, J = 14.1 Hz), 144.8, 143.2 (d, J = 4.3 Hz), 135.5, 132.2, 131.7 (d, J = 4.8 Hz), 119.6 (d, J = 32.1 Hz), 119.3, 118.5 (d, J = 4.0 Hz), 116.1, 17.5 | null | [(159.1, 'd', 237.0), (147.1, 'd', 14.1), (144.8, None, None), (143.2, 'd', 4.3), (135.5, None, None), (132.2, None, None), (131.7, 'd', 4.8), (119.6, 'd', 32.1), (119.3, None, None), (118.5, 'd', 4.0), (116.1, None, None), (17.5, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202200127 | Nc1ccccc1-c1ccncc1F | 9 | 9 | [0.12261493 0.82578131 0.2374974 0.89296876] | [0.25379082 0.82656251 0.87929265 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 8.56 (s, 1H), 8.48 (d, J = 4.8 Hz, 1H), 7.39 (dd, J = 5.8, 5.4 Hz, 1H), 7.28-7.23 (m, 1H), 7.13 (d, J = 7.6 Hz, 1H), 6.86 (t, J = 7.5 Hz, 1H), 6.82 (d, J = 8.1 Hz, 1H), 3.70 (br. s, 2H) | null | [('s', [], '1H', 8.56, 8.56), ('d', ['4.8Hz'], '1H', 8.48, 8.48), ('dd', ['5.8Hz', '5.4Hz'], '1H', 7.39, 7.39), ('m', [], '1H', 7.28, 7.23), ('d', ['7.6Hz'], '1H', 7.13, 7.13), ('t', ['7.5Hz'], '1H', 6.86, 6.86), ('d', ['8.1Hz'], '1H', 6.82, 6.82), ('brs', [], '2H', 3.7, 3.7)] | 9 | 8 | 9 |
10.1002_adsc.202200127 | Nc1ccccc1-c1ccncc1F | 9 | 9 | [0.12261493 0.82578131 0.2374974 0.89296876] | [0.25379082 0.82656251 0.87929265 0.89843757] | 13C NMR | 126 MHz | CDCl3 | 156.9 (d, J = 257 Hz), 146.0 (d, J = 5.1 Hz), 143.9, 138.9 (d, J = 25.4 Hz), 135.0 (d, J = 13.6 Hz), 130.7 (d, J = 0.9 Hz), 130.5, 126.1, 118.9, 118.5, 116.4 | null | [(156.9, 'd', 257.0), (146.0, 'd', 5.1), (143.9, None, None), (138.9, 'd', 25.4), (135.0, 'd', 13.6), (130.7, 'd', 0.9), (130.5, None, None), (126.1, None, None), (118.9, None, None), (118.5, None, None), (116.4, None, None)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | O(c1ccc(-c2ccnc(C)c2F)c(N)c1)C | 10 | 10 | [0.12233877 0.42421876 0.2833399 0.51015626] | [0.29990949 0.42343752 0.87874031 0.51250003] | 1H NMR | 400 MHz | CDCl3 | 8.32 (d, J = 5.0 Hz, 1H), 7.26-7.23 (m, 1H), 7.06 (d, J = 8.5 Hz, 1H), 6.44 (dd, J = 8.5, 2.3 Hz, 1H), 6.34 (d, J = 2.3 Hz, 1H), 4.10-3.58 (br. s, 2H), 3.81 (s, 3H), 2.63 (s, 3H) | null | [('d', ['5.0Hz'], '1H', 8.32, 8.32), ('m', [], '1H', 7.26, 7.23), ('d', ['8.5Hz'], '1H', 7.06, 7.06), ('dd', ['8.5Hz', '2.3Hz'], '1H', 6.44, 6.44), ('d', ['2.3Hz'], '1H', 6.34, 6.34), ('brs', [], '2H', 4.1, 3.58), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 2.63, 2.63)] | 13 | 8 | 13 |
10.1002_adsc.202200127 | O(c1ccc(-c2ccnc(C)c2F)c(N)c1)C | 10 | 10 | [0.12233877 0.42421876 0.2833399 0.51015626] | [0.29990949 0.42343752 0.87874031 0.51250003] | 13C NMR | 126 MHz | CDCl3 | 161.6, 155.4 (d, J = 255 Hz), 147.4 (d, J = 19.1 Hz), 145.4, 144.1, 131.9 (d, J = 1.4 Hz), 124.5, 111.7, 105.1, 101.5, 55.4, 18.0 | null | [(161.6, None, None), (155.4, 'd', 255.0), (147.4, 'd', 19.1), (145.4, None, None), (144.1, None, None), (131.9, 'd', 1.4), (124.5, None, None), (111.7, None, None), (105.1, None, None), (101.5, None, None), (55.4, None, None), (18.0, None, None)] | 13 | 13 | 12 |
10.1002_adsc.202200127 | Nc1ccccc1-c1c(F)cncc1F | 11 | 11 | [0.12206261 0.11328126 0.23694506 0.17929688] | [0.25379082 0.1140625 0.87929265 0.18515625] | 1H NMR | 400 MHz | CDCl3 | 8.46 (s, 2H), 7.28 (t, J = 7.9 Hz, 1H), 7.12 (d, J = 7.6 Hz, 1H), 6.88 (t, J = 7.5 Hz, 1H), 6.85 (d, J = 8.5 Hz, 1H), 3.64 (br. s, 2H) | null | [('s', [], '2H', 8.46, 8.46), ('t', ['7.9Hz'], '1H', 7.28, 7.28), ('d', ['7.6Hz'], '1H', 7.12, 7.12), ('t', ['7.5Hz'], '1H', 6.88, 6.88), ('d', ['8.5Hz'], '1H', 6.85, 6.85), ('brs', [], '2H', 3.64, 3.64)] | 8 | 6 | 8 |
10.1002_adsc.202200127 | Nc1ccc(Cl)cc1-c1c(F)cncc1F | 11 | 11 | [0.12261493 0.52578126 0.23694506 0.61171876] | [0.11764406 0.66367193 0.42252443 0.67851565] | 1H NMR | 500 MHz | CDCl3 | 8.47 (s, 2H), 7.24 (dd, J = 8.7, 2.4 Hz, 1H), 7.11 (d, J = 2.3 Hz, 1H), 6.79 (d, J = 8.7 Hz, 1H), 3.61 (br. s, 2H) | null | [('s', [], '2H', 8.47, 8.47), ('dd', ['8.7Hz', '2.4Hz'], '1H', 7.24, 7.24), ('d', ['2.3Hz'], '1H', 7.11, 7.11), ('d', ['8.7Hz'], '1H', 6.79, 6.79), ('brs', [], '2H', 3.61, 3.61)] | 7 | 5 | 7 |
10.1002_adsc.202200127 | Nc1ccc(Cl)cc1-c1c(F)cncc1F | 11 | 11 | [0.12261493 0.52578126 0.23694506 0.61171876] | [0.11764406 0.66367193 0.42252443 0.67851565] | 13C NMR | 126 MHz | CDCl3 | 156.6 (d, J = 262 Hz), 143,0, 135.0 (dd, J = 23.8, 4.8 Hz), 130.9, 130.6, 123.5, 122.3 (t, J = 17.5 Hz), 117.8, 113.2 | null | [(156.6, 'd', 262.0), (143.0, None, None), (0.0, None, None), (135.0, 'dd', [23.8, 4.8]), (130.9, None, None), (130.6, None, None), (123.5, None, None), (122.3, 't', 17.5), (117.8, None, None), (113.2, None, None)] | 11 | 9 | 10 |
10.1002_adsc.202200127 | Nc1ccccc1-c1ccnc(F)c1F | 12 | 12 | [0.12233877 0.11328126 0.23694506 0.19570314] | [0.25379082 0.1140625 0.87929265 0.20312502] | 1H NMR | 600 MHz | CDCl3 | 8.01 (d, J = 5.0 Hz, 1H), 7.30-7.23 (m, 2H), 7.13 (d, J = 7.6 Hz, 1H), 6.87 (t, J = 7.5 Hz, 1H), 6.82 (d, J = 8.1 Hz, 1H), 3.73 (br. s, 2H) | null | [('d', ['5.0Hz'], '1H', 8.01, 8.01), ('m', [], '2H', 7.3, 7.23), ('d', ['7.6Hz'], '1H', 7.13, 7.13), ('t', ['7.5Hz'], '1H', 6.87, 6.87), ('d', ['8.1Hz'], '1H', 6.82, 6.82), ('brs', [], '2H', 3.73, 3.73)] | 8 | 7 | 8 |
10.1002_adsc.202200127 | Nc1cc(Cl)ccc1-c1ccnc(F)c1F | 12 | 12 | [0.12233877 0.54453127 0.26345641 0.63046881] | [0.28085448 0.54296879 0.87929265 0.63359378] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 5.0 Hz, 1H), 7.23 (t, J = 4.7 Hz, 1H), 7.05 (d, J = 8.0 Hz, 1H), 6.86-6.80 (m, 2H), 3.80 (br. s, 2H) | null | [('d', ['5.0Hz'], '1H', 8.02, 8.02), ('t', ['4.7Hz'], '1H', 7.23, 7.23), ('d', ['8.0Hz'], '1H', 7.05, 7.05), ('m', [], '2H', 6.86, 6.8), ('brs', [], '2H', 3.8, 3.8)] | 7 | 6 | 7 |
10.1002_adsc.202200127 | O(c1ccc(-c2ccnc(F)c2F)c(N)c1)C | 13 | 13 | [0.12261493 0.11337891 0.2833399 0.19873049] | [0.3004618 0.11289063 0.87818797 0.20117189] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 5.0 Hz, 1H), 7.26 (dd, J = 8.5, 3.6 Hz, 1H), 7.09 (d, J = 8.5 Hz, 1H), 6.47 (dd, J = 8.5, 2.3 Hz, 1H), 6.36 (d, J = 2.3 Hz, 1H), 3.83 (s, 3H), 3.78 (br. s, 2H) | null | [('d', ['5.0Hz'], '1H', 8.0, 8.0), ('dd', ['8.5Hz', '3.6Hz'], '1H', 7.26, 7.26), ('d', ['8.5Hz'], '1H', 7.09, 7.09), ('dd', ['8.5Hz', '2.3Hz'], '1H', 6.47, 6.47), ('d', ['2.3Hz'], '1H', 6.36, 6.36), ('s', [], '3H', 3.83, 3.83), ('brs', [], '2H', 3.78, 3.78)] | 10 | 7 | 10 |
10.1002_adsc.202200127 | Nc1ccccc1-c1cc(F)ncc1F | 13 | 13 | [0.12178646 0.54218754 0.2573809 0.60703127] | [0.26179944 0.54218754 0.87818797 0.61171876] | 1H NMR | 500 MHz | CDCl3 | 8.14 (s, 1H), 7.26 (td, J = 7.1, 1.5 Hz, 1H), 7.12 (d, J = 7.6 Hz, 1H), 7.02 (dd, J = 4.6, 2.9 Hz, 1H), 6.86 (td, J = 7.6, 0.9 Hz, 1H), 6.81 (d, J = 8.1 Hz, 1H), 3.73 (br. s, 2H) | null | [('s', [], '1H', 8.14, 8.14), ('td', ['7.1Hz', '1.5Hz'], '1H', 7.26, 7.26), ('d', ['7.6Hz'], '1H', 7.12, 7.12), ('dd', ['4.6Hz', '2.9Hz'], '1H', 7.02, 7.02), ('td', ['7.6Hz', '0.9Hz'], '1H', 6.86, 6.86), ('d', ['8.1Hz'], '1H', 6.81, 6.81), ('brs', [], '2H', 3.73, 3.73)] | 8 | 7 | 8 |
10.1002_adsc.202200127 | COc1ccc(-c2cc(F)ncc2F)c(N)c1 | 14 | 14 | [0.12178646 0.11601563 0.30294725 0.18515625] | [0.32089764 0.11523438 0.87874031 0.20390626] | 1H NMR | 500 MHz | CDCl3 | 8.10 (s, 1H), 7.06 (d, J = 8.5 Hz, 1H), 7.00 (dd, J = 4.7, 2.7 Hz, 1H), 6.46 (dd, J = 8.5, 2.4 Hz, 1H), 6.36 (d, J = 2.4 Hz, 1H), 4.06 (br. s, 2H), 3.81 (s, 3H) | null | [('s', [], '1H', 8.1, 8.1), ('d', ['8.5Hz'], '1H', 7.06, 7.06), ('dd', ['4.7Hz', '2.7Hz'], '1H', 7.0, 7.0), ('dd', ['8.5Hz', '2.4Hz'], '1H', 6.46, 6.46), ('d', ['2.4Hz'], '1H', 6.36, 6.36), ('brs', [], '2H', 4.06, 4.06), ('s', [], '3H', 3.81, 3.81)] | 10 | 7 | 10 |
10.1002_adsc.202200127 | Clc1ccc2[nH]c3ncccc3c2c1 | 15 | 15 | [0.12040566 0.28203126 0.2587617 0.34921877] | [0.11902486 0.39785158 0.41009724 0.41328126] | 1H NMR | 400 MHz | DMSO-d6 | 11.95 (s, 1 H), 8.56 (dd, J = 7.8, 1.7 Hz, 1 H), 8.45 (dd, J = 4.8, 1.7 Hz, 1 H), 8.29 (d, J = 2.0 Hz, 1 H), 7.51 (d, J = 8.6 Hz, 1 H), 7.46 (dd, J = 8.6, 2.1 Hz, 1 H), 7.23 (dd, J = 7.7, 4.8 Hz, 1 H) | null | [('s', [], '1H', 11.95, 11.95), ('dd', ['7.8Hz', '1.7Hz'], '1H', 8.56, 8.56), ('dd', ['4.8Hz', '1.7Hz'], '1H', 8.45, 8.45), ('d', ['2.0Hz'], '1H', 8.29, 8.29), ('d', ['8.6Hz'], '1H', 7.51, 7.51), ('dd', ['8.6Hz', '2.1Hz'], '1H', 7.46, 7.46), ('dd', ['7.7Hz', '4.8Hz'], '1H', 7.23, 7.23)] | 7 | 7 | 7 |
10.1002_adsc.202200127 | Clc1ccc2[nH]c3ncccc3c2c1 | 15 | 15 | [0.12040566 0.28203126 0.2587617 0.34921877] | [0.11902486 0.39785158 0.41009724 0.41328126] | 13C NMR | 126 MHz | DMSO-d6 | 152.2, 147.0, 137.2, 129.2, 126.4, 123.7, 121.7, 120.8, 115.3, 114.4, 112.8 | null | [(152.2, None, None), (147.0, None, None), (137.2, None, None), (129.2, None, None), (126.4, None, None), (123.7, None, None), (121.7, None, None), (120.8, None, None), (115.3, None, None), (114.4, None, None), (112.8, None, None)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | Fc1cccc2[nH]c3ncccc3c12 | 15 | 15 | [0.12095797 0.60546879 0.24191594 0.68046878] | [0.24081131 0.60546879 0.87818797 0.71484382] | 1H NMR | 400 MHz | DMSO-d6 | 12.12 (s, 1 H), 8.47 (dd, J = 4.8, 1.6 Hz, 1 H), 8.38 (dd, J = 7.7, 1.6 Hz, 1 H), 7.46 (td, J = 8.0, 5.5 Hz, 1 H), 7.35 (d, J = 8.0 Hz, 1 H), 7.26 (dd, J = 7.7, 4.8 Hz, 1 H), 7.02 (dd, J = 10.4, 8.0 Hz, 1H) | null | [('s', [], '1H', 12.12, 12.12), ('dd', ['4.8Hz', '1.6Hz'], '1H', 8.47, 8.47), ('dd', ['7.7Hz', '1.6Hz'], '1H', 8.38, 8.38), ('td', ['8.0Hz', '5.5Hz'], '1H', 7.46, 7.46), ('d', ['8.0Hz'], '1H', 7.35, 7.35), ('dd', ['7.7Hz', '4.8Hz'], '1H', 7.26, 7.26), ('dd', ['10.4Hz', '8.0Hz'], '1H', 7.02, 7.02)] | 7 | 7 | 7 |
10.1002_adsc.202200127 | Fc1cccc2[nH]c3ncccc3c12 | 15 | 15 | [0.12095797 0.60546879 0.24191594 0.68046878] | [0.24081131 0.60546879 0.87818797 0.71484382] | 13C NMR | 126 MHz | DMSO-d6 | 157.9 (d, J = 247 Hz), 151.4, 146.5, 140.9 (d, J = 9.9 Hz), 129.9 (d, J = 2.8 Hz), 127.6 (d, J = 8.3 Hz), 115.7, 112.3 (d, J = 1.7 Hz), 108.5 (d, J = 20.5 Hz), 107.7 (d, J = 3.4 Hz), 105.0 (d, J = 18.4 Hz) | null | [(157.9, 'd', 247.0), (151.4, None, None), (146.5, None, None), (140.9, 'd', 9.9), (129.9, 'd', 2.8), (127.6, 'd', 8.3), (115.7, None, None), (112.3, 'd', 1.7), (108.5, 'd', 20.5), (107.7, 'd', 3.4), (105.0, 'd', 18.4)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | Fc1cc(F)c2[nH]c3ncccc3c2c1 | 16 | 16 | [0.12068181 0.11328126 0.25489544 0.18066408] | [0.11847253 0.23007813 0.2703604 0.24414064] | 1H NMR | 400 MHz | DMSO-d6 | 12.33 (br. s, 1H), 8.57 (d, J = 7.8 Hz, 1H), 8.51 (d, J = 4.7 Hz, 1H), 7.93 (dd, J = 8.7, 1.8 Hz, 1H), 7.39 (ddd, J = 11.3, 9.7, 1.8 Hz, 1H), 7.26 (dd, J = 7.7, 4.8 Hz, 1H) | null | [('brs', [], '1H', 12.33, 12.33), ('d', ['7.8Hz'], '1H', 8.57, 8.57), ('d', ['4.7Hz'], '1H', 8.51, 8.51), ('dd', ['8.7Hz', '1.8Hz'], '1H', 7.93, 7.93), ('ddd', ['11.3Hz', '9.7Hz', '1.8Hz'], '1H', 7.39, 7.39), ('dd', ['7.7Hz', '4.8Hz'], '1H', 7.26, 7.26)] | 6 | 6 | 6 |
10.1002_adsc.202200127 | COc1ccc2c(c1)[nH]c1ncccc12 | 16 | 16 | [0.12040566 0.50703129 0.29355781 0.56171879] | [0.31095588 0.50781254 0.87874031 0.57734379] | 1H NMR | 400 MHz | DMSO-d6 | 11.66 (s, 1 H), 8.35 (dd, J = 7.6, 1.6 Hz, 1 H), 8.30 (dd, J = 4.9, 1.6 Hz, 1 H), 8.01 (d, J = 8.6 Hz, 1 H), 7.14 (dd, J = 7.6, 4.9 Hz, 1 H), 6.97 (d, J = 2.2 Hz, 1 H), 6.83 (dd, J = 8.6, 2.2 Hz, 1 H), 3.85 (s, 3 H) | null | [('s', [], '1H', 11.66, 11.66), ('dd', ['7.6Hz', '1.6Hz'], '1H', 8.35, 8.35), ('dd', ['4.9Hz', '1.6Hz'], '1H', 8.3, 8.3), ('d', ['8.6Hz'], '1H', 8.01, 8.01), ('dd', ['7.6Hz', '4.9Hz'], '1H', 7.14, 7.14), ('d', ['2.2Hz'], '1H', 6.97, 6.97), ('dd', ['8.6Hz', '2.2Hz'], '1H', 6.83, 6.83), ('s', [], '3H', 3.85, 3.85)] | 10 | 8 | 10 |
10.1002_adsc.202200127 | COc1ccc2c(c1)[nH]c1ncccc12 | 16 | 16 | [0.12040566 0.50703129 0.29355781 0.56171879] | [0.31095588 0.50781254 0.87874031 0.57734379] | 13C NMR | 101 MHz | DMSO-d6 | 159.1, 152.1, 144.3, 140.3, 127.1, 122.1, 115.5, 114.9, 113.9, 108.6, 94.7, 55.3 | null | [(159.1, None, None), (152.1, None, None), (144.3, None, None), (140.3, None, None), (127.1, None, None), (122.1, None, None), (115.5, None, None), (114.9, None, None), (113.9, None, None), (108.6, None, None), (94.7, None, None), (55.3, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202200127 | O(c1ccc2[nH]c3ncccc3c2c1)C(F)(F)F | 16 | 16 | [0.12123413 0.83359381 0.28554919 0.90078126] | [0.30267108 0.83281253 0.87818797 0.90468751] | 1H NMR | 500 MHz | DMSO-d6 | 12.04 (s, 1 H), 8.61 (dd, J = 7.8, 1.6 Hz, 1 H), 8.47 (dd, J = 4.8, 1.6 Hz, 1 H), 8.25 (s, 1 H), 7.58 (d, J = 8.8 Hz, 1 H), 7.44 (dd, J = 8.8, 1.6 Hz, 1 H), 7.24 (dd, J = 7.8, 4.8 Hz, 1 H) | null | [('s', [], '1H', 12.04, 12.04), ('dd', ['7.8Hz', '1.6Hz'], '1H', 8.61, 8.61), ('dd', ['4.8Hz', '1.6Hz'], '1H', 8.47, 8.47), ('s', [], '1H', 8.25, 8.25), ('d', ['8.8Hz'], '1H', 7.58, 7.58), ('dd', ['8.8Hz', '1.6Hz'], '1H', 7.44, 7.44), ('dd', ['7.8Hz', '4.8Hz'], '1H', 7.24, 7.24)] | 7 | 7 | 7 |
10.1002_adsc.202200127 | O(c1ccc2[nH]c3ncccc3c2c1)C(F)(F)F | 16 | 16 | [0.12123413 0.83359381 0.28554919 0.90078126] | [0.30267108 0.83281253 0.87818797 0.90468751] | 13C NMR | 126 MHz | DMSO-d6 | 152.6, 147.1, 141.6 (q, J = 2.0 Hz), 137.3, 129.3, 120.8, 120.5 (q, J = 255 Hz), 120.1, 115.3, 114.9, 114.2, 112.3 | null | [(152.6, None, None), (147.1, None, None), (141.6, 'q', 2.0), (137.3, None, None), (129.3, None, None), (120.8, None, None), (120.5, 'q', 255.0), (120.1, None, None), (115.3, None, None), (114.9, None, None), (114.2, None, None), (112.3, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202200127 | Clc1ccc2c(n1)[nH]c1ccccc21 | 17 | 17 | [0.12261493 0.39921878 0.27892136 0.45390628] | [0.11833446 0.52031253 0.42639065 0.53671877] | 1H NMR | 500 MHz | DMSO-d6 | 12.04 (s, 1H), 8.55 (d, J = 8.0 Hz, 1H), 8.17 (d, J = 7.8 Hz, 1H), 7.52 (d, J = 8.0 Hz, 1H), 7.50-7.46 (m, 1H), 7.28-7.24 (m, 2H) | null | [('s', [], '1H', 12.04, 12.04), ('d', ['8.0Hz'], '1H', 8.55, 8.55), ('d', ['7.8Hz'], '1H', 8.17, 8.17), ('d', ['8.0Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 7.5, 7.46), ('m', [], '2H', 7.28, 7.24)] | 7 | 7 | 7 |
10.1002_adsc.202200127 | Clc1ccc2c(n1)[nH]c1ccccc21 | 17 | 17 | [0.12261493 0.39921878 0.27892136 0.45390628] | [0.11833446 0.52031253 0.42639065 0.53671877] | 13C NMR | 126 MHz | DMSO-d6 | 151.0, 146.2, 138.8, 131.4, 126.9, 121.3, 120.1, 119.9, 114.5, 114.2, 111.6 | null | [(151.0, None, None), (146.2, None, None), (138.8, None, None), (131.4, None, None), (126.9, None, None), (121.3, None, None), (120.1, None, None), (119.9, None, None), (114.5, None, None), (114.2, None, None), (111.6, None, None)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | Fc1ccc2c(n1)[nH]c1ccccc12 | 17 | 18 | [0.12233877 0.74765631 0.27008423 0.80234381] | [0.11709173 0.08730469 0.87818797 0.13984376] | 1H NMR | 400 MHz | DMSO-d6 | 12.00 (br. s, 1 H), 8.65 (t, J = 8.2 Hz, 1 H), 8.14 (dt, J = 7.8, 0.9 Hz, 1 H), 7.51 (dt, J = 8.2, 1.0 Hz, 1 H), 7.44 (ddd, J = 8.2, 7.1, 1.2 Hz, 1 H), 7.25 (ddd, J = 8.0, 7.1, 1.1 Hz, 1 H), 6.93 (dd, J = 8.2, 1.0 Hz, 1 H) | null | [('brs', [], '1H', 12.0, 12.0), ('t', ['8.2Hz'], '1H', 8.65, 8.65), ('dt', ['7.8Hz', '0.9Hz'], '1H', 8.14, 8.14), ('dt', ['8.2Hz', '1.0Hz'], '1H', 7.51, 7.51), ('ddd', ['8.2Hz', '7.1Hz', '1.2Hz'], '1H', 7.44, 7.44), ('ddd', ['8.0Hz', '7.1Hz', '1.1Hz'], '1H', 7.25, 7.25), ('dd', ['8.2Hz', '1.0Hz'], '1H', 6.93, 6.93)] | 7 | 7 | 7 |
10.1002_adsc.202200127 | Fc1ccc2c(n1)[nH]c1ccccc12 | 17 | 18 | [0.12233877 0.74765631 0.27008423 0.80234381] | [0.11709173 0.08730469 0.87818797 0.13984376] | 13C NMR | 126 MHz | DMSO-d6 | 161.3 (d, J = 235 Hz), 149.3 (d, J = 19.3 Hz), 138.6 (d, J = 2.4 Hz), 133.5 (d, J = 9.7 Hz), 126.1, 120.7, 120.2, 120.0, 113.1 (d, J = 3.2 Hz), 111.5, 99.5 (d, J = 38.4 Hz) | null | [(161.3, 'd', 235.0), (149.3, 'd', 19.3), (138.6, 'd', 2.4), (133.5, 'd', 9.7), (126.1, None, None), (120.7, None, None), (120.2, None, None), (120.0, None, None), (113.1, 'd', 3.2), (111.5, None, None), (99.5, 'd', 38.4)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | Cc1ccc2c(c1)[nH]c1nc(F)ccc12 | 18 | 18 | [0.12206261 0.3433594 0.30791814 0.39726565] | [0.11847253 0.46562503 0.27008423 0.47968754] | 1H NMR | 300 MHz | DMSO-d6 | 11.88 (br. s, 1H), 8.56 (t, J = 8.1 Hz, 1H), 8.00 (d, J = 8.0 Hz, 1H), 7.30 (s, 1H), 7.07 (d, J = 8.0 Hz, 1H), 6.88 (d, J = 8.2 Hz, 1H), 2.47 (s, 3H) | null | [('brs', [], '1H', 11.88, 11.88), ('t', ['8.1Hz'], '1H', 8.56, 8.56), ('d', ['8.0Hz'], '1H', 8.0, 8.0), ('s', [], '1H', 7.3, 7.3), ('d', ['8.0Hz'], '1H', 7.07, 7.07), ('d', ['8.2Hz'], '1H', 6.88, 6.88), ('s', [], '3H', 2.47, 2.47)] | 9 | 7 | 9 |
10.1002_adsc.202200127 | Cc1ccc2c(c1)[nH]c1nc(F)ccc12 | 18 | 18 | [0.12206261 0.3433594 0.30791814 0.39726565] | [0.11847253 0.46562503 0.27008423 0.47968754] | 13C NMR | 126 MHz | DMSO-d6 | 161.1 (d, J = 234 Hz), 149.4 (d, J = 19.1 Hz), 139.1 (d, J = 2.3 Hz), 135.8 (s), 132.9 (t, J = 8.6 Hz), 121.5, 120.4 (d, J = 7.2 Hz), 117.9, 113.2 (d, J = 3.2 Hz), 111.5, 99.2 (d, J = 38.3 Hz), 21.7 | null | [(161.1, 'd', 234.0), (149.4, 'd', 19.1), (139.1, 'd', 2.3), (135.8, None, None), (132.9, 't', 8.6), (121.5, None, None), (120.4, 'd', 7.2), (117.9, None, None), (113.2, 'd', 3.2), (111.5, None, None), (99.2, 'd', 38.3), (21.7, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202200127 | Fc1ccc2c(n1)[nH]c1cc(Cl)ccc12 | 18 | 18 | [0.12233877 0.72890626 0.30129029 0.78359376] | [0.11930102 0.87500007 0.87708339 0.90937504] | 1H NMR | 500 MHz | DMSO-d6 | 12.17 (s, 1H), 8.68 (t, J = 8.1 Hz, 1H), 8.17 (d, J = 8.4 Hz, 1H), 7.52 (d, J = 1.7 Hz, 1H), 7.29 (dd, J = 8.3, 1.8 Hz, 1H), 6.98 (d, J = 8.3 Hz, 1H) | null | [('s', [], '1H', 12.17, 12.17), ('t', ['8.1Hz'], '1H', 8.68, 8.68), ('d', ['8.4Hz'], '1H', 8.17, 8.17), ('d', ['1.7Hz'], '1H', 7.52, 7.52), ('dd', ['8.3Hz', '1.8Hz'], '1H', 7.29, 7.29), ('d', ['8.3Hz'], '1H', 6.98, 6.98)] | 6 | 6 | 6 |
10.1002_adsc.202200127 | Fc1ccc2c(n1)[nH]c1cc(Cl)ccc12 | 18 | 18 | [0.12233877 0.72890626 0.30129029 0.78359376] | [0.11930102 0.87500007 0.87708339 0.90937504] | 13C NMR | 126 MHz | DMSO-d6 | 161.5 (d, J = 236 Hz), 149.7 (d, J = 19.2 Hz), 139.3 (d, J = 2.2 Hz), 134.0 (d, J = 9.9 Hz), 130.4, 122.3, 120.3, 119.1, 112.6 (d, J = 3.2 Hz), 111.2, 100.3 (d, J = 38.4 Hz) | null | [(161.5, 'd', 236.0), (149.7, 'd', 19.2), (139.3, 'd', 2.2), (134.0, 'd', 9.9), (130.4, None, None), (122.3, None, None), (120.3, None, None), (119.1, None, None), (112.6, 'd', 3.2), (111.2, None, None), (100.3, 'd', 38.4)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | Fc1ccc2[nH]c3nc(F)ccc3c2c1 | 19 | 19 | [0.12206261 0.28242188 0.28168296 0.34960941] | [0.1187487 0.40234379 0.40816413 0.41640626] | 1H NMR | 400 MHz | DMSO-d6 | 12.06 (br. s, 1H), 8.67 (t, J = 8.1 Hz, 1H), 8.01 (dd, J = 9.2, 1.9 Hz, 1H), 7.50 (dd, J = 8.7, 4.4 Hz, 1H), 7.29 (td, J = 9.3, 2.3 Hz, 1H), 6.94 (d, J = 8.2 Hz, 1H) | null | [('brs', [], '1H', 12.06, 12.06), ('t', ['8.1Hz'], '1H', 8.67, 8.67), ('dd', ['9.2Hz', '1.9Hz'], '1H', 8.01, 8.01), ('dd', ['8.7Hz', '4.4Hz'], '1H', 7.5, 7.5), ('td', ['9.3Hz', '2.3Hz'], '1H', 7.29, 7.29), ('d', ['8.2Hz'], '1H', 6.94, 6.94)] | 6 | 6 | 6 |
10.1002_adsc.202200127 | Fc1ccc2[nH]c3nc(F)ccc3c2c1 | 19 | 19 | [0.12206261 0.28242188 0.28168296 0.34960941] | [0.1187487 0.40234379 0.40816413 0.41640626] | 13C NMR | 126 MHz | DMSO-d6 | 161.7 (d, J = 236 Hz), 157.1 (d, J = 234 Hz), 150.1 (d, J = 19.4 Hz), 135.1, 134.3 (d, J = 10.1 Hz), 120.8 (d, J = 10.2 Hz), 113.8 (d, J = 25.3 Hz), 113.0 (t, J = 3.6 Hz), 112.6 (d, J = 9.2 Hz), 106.6 (d, J = 24.3 Hz), 99.8 (d, J = 38.6 Hz) | null | [(161.7, 'd', 236.0), (157.1, 'd', 234.0), (150.1, 'd', 19.4), (135.1, None, None), (134.3, 'd', 10.1), (120.8, 'd', 10.2), (113.8, 'd', 25.3), (113.0, 't', 3.6), (112.6, 'd', 9.2), (106.6, 'd', 24.3), (99.8, 'd', 38.6)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | O(c1ccc2[nH]c3nc(F)ccc3c2c1)C | 19 | 19 | [0.12206261 0.68593751 0.30791814 0.75312504] | [0.32586852 0.68515631 0.87818797 0.75625001] | 1H NMR | 400 MHz | DMSO-d6 | 11.81 (s, 1 H), 8.61 (t, J = 8.2 Hz, 1 H), 7.73 (d, J = 2.5 Hz, 1 H), 7.41 (d, J = 8.8 Hz, 1 H), 7.07 (dd, J = 8.8, 2.5 Hz, 1 H), 6.87 (d, J = 8.2 Hz, 1 H), 3.84 (s, 3 H) | null | [('s', [], '1H', 11.81, 11.81), ('t', ['8.2Hz'], '1H', 8.61, 8.61), ('d', ['2.5Hz'], '1H', 7.73, 7.73), ('d', ['8.8Hz'], '1H', 7.41, 7.41), ('dd', ['8.8Hz', '2.5Hz'], '1H', 7.07, 7.07), ('d', ['8.2Hz'], '1H', 6.87, 6.87), ('s', [], '3H', 3.84, 3.84)] | 9 | 7 | 9 |
10.1002_adsc.202200127 | O(c1ccc2[nH]c3nc(F)ccc3c2c1)C | 19 | 19 | [0.12206261 0.68593751 0.30791814 0.75312504] | [0.32586852 0.68515631 0.87818797 0.75625001] | 13C NMR | 101 MHz | DMSO-d6 | 161.3 (d, J = 235 Hz), 153.9, 149.6 (d, J = 19.3 Hz), 133.6 (d, J = 9.9 Hz), 133.2 (d, J = 2.5 Hz), 120.7, 115.2, 113.2 (d, J = 3.1 Hz), 112.3, 103.6, 99.1 (d, J = 38.6 Hz), 55.6 | null | [(161.3, 'd', 235.0), (153.9, None, None), (149.6, 'd', 19.3), (133.6, 'd', 9.9), (133.2, 'd', 2.5), (120.7, None, None), (115.2, None, None), (113.2, 'd', 3.1), (112.3, None, None), (103.6, None, None), (99.1, 'd', 38.6), (55.6, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202200127 | Cc1cnc2[nH]c3cc(Cl)ccc3c2c1 | 21 | 21 | [0.12233877 0.11464844 0.30156646 0.18222657] | [0.31896452 0.1140625 0.87818797 0.18417969] | 1H NMR | 500 MHz | DMSO-d6 | 11.78 (s, 1H), 8.33 (s, 1H), 8.28 (s, 1H), 8.12 (d, J = 8.3 Hz, 1H), 7.47 (d, J = 1.6 Hz, 1H), 7.21 (dd, J = 8.3, 1.8 Hz, 1H), 2.44 (s, 3H) | null | [('s', [], '1H', 11.78, 11.78), ('s', [], '1H', 8.33, 8.33), ('s', [], '1H', 8.28, 8.28), ('d', ['8.3Hz'], '1H', 8.12, 8.12), ('d', ['1.6Hz'], '1H', 7.47, 7.47), ('dd', ['8.3Hz', '1.8Hz'], '1H', 7.21, 7.21), ('s', [], '3H', 2.44, 2.44)] | 9 | 7 | 9 |
10.1002_adsc.202200127 | Cc1cnc2[nH]c3cc(Cl)ccc3c2c1 | 21 | 21 | [0.12233877 0.11464844 0.30156646 0.18222657] | [0.31896452 0.1140625 0.87818797 0.18417969] | 13C NMR | 126 MHz | DMSO-d6 | 150.7, 147.0, 139.8, 130.7, 128.8, 124.2, 122.6, 119.4, 119.1, 114.4, 110.8, 18.0 | null | [(150.7, None, None), (147.0, None, None), (139.8, None, None), (130.7, None, None), (128.8, None, None), (124.2, None, None), (122.6, None, None), (119.4, None, None), (119.1, None, None), (114.4, None, None), (110.8, None, None), (18.0, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202200127 | c1ccc2c(c1)[nH]c1cnccc21 | 21 | 21 | [0.12233877 0.45703129 0.24826762 0.51171879] | [0.20656749 0.45781253 0.87818797 0.54531251] | 1H NMR | 400 MHz | DMSO-d6 | 11.60 (s, 1H), 8.90 (s, 1H), 8.34 (d, J = 5.2 Hz, 1H), 8.23 (d, J = 7.9 Hz, 1H), 8.10 (d, J = 5.2 Hz, 1H), 7.60 (d, J = 8.2 Hz, 1H), 7.54 (t, J = 7.6 Hz, 1H), 7.24 (t, J = 7.4 Hz, 1H) | null | [('s', [], '1H', 11.6, 11.6), ('s', [], '1H', 8.9, 8.9), ('d', ['5.2Hz'], '1H', 8.34, 8.34), ('d', ['7.9Hz'], '1H', 8.23, 8.23), ('d', ['5.2Hz'], '1H', 8.1, 8.1), ('d', ['8.2Hz'], '1H', 7.6, 7.6), ('t', ['7.6Hz'], '1H', 7.54, 7.54), ('t', ['7.4Hz'], '1H', 7.24, 7.24)] | 8 | 8 | 8 |
10.1002_adsc.202200127 | c1ccc2c(c1)[nH]c1cnccc21 | 21 | 21 | [0.12233877 0.45703129 0.24826762 0.51171879] | [0.20656749 0.45781253 0.87818797 0.54531251] | 13C NMR | 101 MHz | DMSO-d6 | 140.5, 138.1, 136.0, 134.0, 128.1, 127.4, 121.8, 120.6, 119.2, 114.6, 111.9 | null | [(140.5, None, None), (138.1, None, None), (136.0, None, None), (134.0, None, None), (128.1, None, None), (127.4, None, None), (121.8, None, None), (120.6, None, None), (119.2, None, None), (114.6, None, None), (111.9, None, None)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | O(c1ccc2c(c1)[nH]c1c(C)nccc21)C | 21 | 21 | [0.12233877 0.78046879 0.30377574 0.83515629] | [0.32089764 0.78085943 0.87874031 0.85000001] | 1H NMR | 500 MHz | DMSO-d6 | 11.55 (s, 1H), 8.17 (d, J = 5.4 Hz, 1H), 8.08 (d, J = 8.7 Hz, 1H), 7.87 (d, J = 5.4 Hz, 1H), 7.02 (d, J = 2.1 Hz, 1H), 6.86 (dd, J = 8.7, 2.2 Hz, 1H), 3.88 (s, 3H), 2.74 (s, 3H) | null | [('s', [], '1H', 11.55, 11.55), ('d', ['5.4Hz'], '1H', 8.17, 8.17), ('d', ['8.7Hz'], '1H', 8.08, 8.08), ('d', ['5.4Hz'], '1H', 7.87, 7.87), ('d', ['2.1Hz'], '1H', 7.02, 7.02), ('dd', ['8.7Hz', '2.2Hz'], '1H', 6.86, 6.86), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 2.74, 2.74)] | 12 | 8 | 12 |
10.1002_adsc.202200127 | O(c1ccc2c(c1)[nH]c1c(C)nccc21)C | 21 | 21 | [0.12233877 0.78046879 0.30377574 0.83515629] | [0.32089764 0.78085943 0.87874031 0.85000001] | 13C NMR | 126 MHz | DMSO-d6 | 160.4, 142.3, 140.8, 136.8, 134.5, 127.7, 122.8, 114.7 112.2, 109.4, 94.6, 55.4, 19.9 | null | [(160.4, None, None), (114.7, None, None), (142.3, None, None), (140.8, None, None), (136.8, None, None), (134.5, None, None), (127.7, None, None), (122.8, None, None), (112.2, None, None), (109.4, None, None), (94.6, None, None), (55.4, None, None), (19.9, None, None)] | 13 | 13 | 13 |
10.1002_adsc.202200127 | Fc1cncc2[nH]c3ccccc3c12 | 22 | 22 | [0.1222007 0.30781251 0.24757722 0.38203126] | [0.26290409 0.30546878 0.87818797 0.40312503] | 1H NMR | 400 MHz | DMSO-d6 | 11.99 (br. s, 1H), 8.79 (d, J = 2.6 Hz, 1H), 8.29 (s, 1H), 8.14 (d, J = 7.9 Hz, 1H), 7.66 (d, J = 8.2 Hz, 1H), 7.61 (t, J = 7.6 Hz, 1H), 7.31 (t, J = 7.4 Hz, 1H) | null | [('brs', [], '1H', 11.99, 11.99), ('d', ['2.6Hz'], '1H', 8.79, 8.79), ('s', [], '1H', 8.29, 8.29), ('d', ['7.9Hz'], '1H', 8.14, 8.14), ('d', ['8.2Hz'], '1H', 7.66, 7.66), ('t', ['7.6Hz'], '1H', 7.61, 7.61), ('t', ['7.4Hz'], '1H', 7.31, 7.31)] | 7 | 7 | 7 |
10.1002_adsc.202200127 | Fc1cncc2[nH]c3ccccc3c12 | 22 | 22 | [0.1222007 0.30781251 0.24757722 0.38203126] | [0.26290409 0.30546878 0.87818797 0.40312503] | 13C NMR | 126 MHz | DMSO-d6 | 154.3 (d, J = 256 Hz), 140.2, 138.2 (d, J = 7.1 Hz), 130.7 (d, J = 3.4 Hz), 128.5, 124.7 (d, J = 20.9 Hz), 123.1 (t, J = 3.5 Hz), 120.2, 117.7 (d, J = 1.3 Hz), 115.6 (d, J = 17.8 Hz), 112.3 | null | [(154.3, 'd', 256.0), (140.2, None, None), (138.2, 'd', 7.1), (130.7, 'd', 3.4), (128.5, None, None), (124.7, 'd', 20.9), (123.1, 't', 3.5), (120.2, None, None), (117.7, 'd', 1.3), (115.6, 'd', 17.8), (112.3, None, None)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | Fc1cncc2[nH]c3ccc(Cl)cc3c12 | 22 | 22 | [0.12261493 0.73515628 0.26373258 0.81093751] | [0.28168296 0.73515628 0.87818797 0.82578131] | 1H NMR | 400 MHz | DMSO-d6 | 12.16 (s, 1H), 8.82 (d, J = 2.0 Hz, 1H), 8.32 (s, 1H), 8.11 (s, 1H), 7.70 (d, J = 8.8 Hz, 1H), 7.63 (dd, J = 8.8, 1.7 Hz, 1H) | null | [('s', [], '1H', 12.16, 12.16), ('d', ['2.0Hz'], '1H', 8.82, 8.82), ('s', [], '1H', 8.32, 8.32), ('s', [], '1H', 8.11, 8.11), ('d', ['8.8Hz'], '1H', 7.7, 7.7), ('dd', ['8.8Hz', '1.7Hz'], '1H', 7.63, 7.63)] | 6 | 6 | 6 |
10.1002_adsc.202200127 | Fc1cncc2[nH]c3ccc(Cl)cc3c12 | 22 | 22 | [0.12261493 0.73515628 0.26373258 0.81093751] | [0.28168296 0.73515628 0.87818797 0.82578131] | 13C NMR | 126 MHz | DMSO-d6 | 154.1 (d, J = 257 Hz), 138.7, 138.5 (d, J = 6.5 Hz), 131.2 (d, J = 3.5 Hz), 128.5, 124.9 (d, J = 20.6 Hz), 124.3, 122.2 (d, J = 2.2 Hz), 118.7, 114.8 (d, J = 17.8 Hz), 114.0 | null | [(154.1, 'd', 257.0), (138.7, None, None), (138.5, 'd', 6.5), (131.2, 'd', 3.5), (128.5, None, None), (124.9, 'd', 20.6), (124.3, None, None), (122.2, 'd', 2.2), (118.7, None, None), (114.8, 'd', 17.8), (114.0, None, None)] | 11 | 11 | 11 |
10.1002_adsc.202200127 | Fc1nccc2c1[nH]c1ccccc21 | 23 | 23 | [0.12206261 0.33496097 0.24826762 0.39003908] | [0.1756376 0.33593754 0.87763573 0.44531254] | 1H NMR | 500 MHz | DMSO-d6 | 8.84 (s, 1H), 7.62 (d, J = 4.8 Hz, 1H), 7.38-7.34 (m, 1H), 7.24 (d, J = 8.0 Hz, 1H), 7.10-7.05 (m, 2H), 6.30-6.22 (m, 1H) | null | [('s', [], '1H', 8.84, 8.84), ('d', ['4.8Hz'], '1H', 7.62, 7.62), ('m', [], '1H', 7.38, 7.34), ('d', ['8.0Hz'], '1H', 7.24, 7.24), ('m', [], '2H', 7.1, 7.05), ('m', [], '1H', 6.3, 6.22)] | 7 | 7 | 7 |
10.1002_adsc.202200127 | O(c1ccc2c(c1)[nH]c1c(F)nccc12)C | 24 | 24 | [0.12206261 0.31875001 0.29935717 0.37382815] | [0.31675524 0.31914065 0.87818797 0.38945315] | 1H NMR | 500 MHz | DMSO-d6 | 8.76 (s, 1H), 7.59 (d, J = 4.7 Hz, 1H), 6.96 (d, J = 8.4 Hz, 1H), 6.77 (d, J = 2.0 Hz, 1H), 6.68 (dd, J = 8.4, 2.2 Hz, 1H), 6.23 (d, J = 2.2 Hz, 1H), 3.78 (s, 3H) | null | [('s', [], '1H', 8.76, 8.76), ('d', ['4.7Hz'], '1H', 7.59, 7.59), ('d', ['8.4Hz'], '1H', 6.96, 6.96), ('d', ['2.0Hz'], '1H', 6.77, 6.77), ('dd', ['8.4Hz', '2.2Hz'], '1H', 6.68, 6.68), ('d', ['2.2Hz'], '1H', 6.23, 6.23), ('s', [], '3H', 3.78, 3.78)] | 9 | 7 | 9 |
10.1002_adsc.202200127 | O(c1ccc2c(c1)[nH]c1c(F)nccc12)C | 24 | 24 | [0.12206261 0.31875001 0.29935717 0.37382815] | [0.31675524 0.31914065 0.87818797 0.38945315] | 13C NMR | 126 MHz | DMSO-d6 | 159.7, 147.1 (d, J = 259 Hz), 144.9 (d, J = 6.7 Hz), 142.5, 141.1, 134.8 (d, J = 7.8 Hz), 130.7, 119.2, 117.8, 109.1, 108.2, 55.1 | null | [(159.7, None, None), (147.1, 'd', 259.0), (144.9, 'd', 6.7), (142.5, None, None), (141.1, None, None), (134.8, 'd', 7.8), (130.7, None, None), (119.2, None, None), (117.8, None, None), (109.1, None, None), (108.2, None, None), (55.1, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202400680 | O=S(=O)(F)c1cccc(S(=O)(=O)F)c1 | 2 | 2 | [0.60755148 0.47109376 0.72685246 0.52109377] | [0.11819637 0.5542969 0.87818797 0.64570317] | 1H NMR | 400 MHz | CDCl3 | 8.65 (t, J = 1.8 Hz, 1H), 8.42 (dd, J = 8.0, 1.8 Hz, 2H), 7.99 (t, J = 8.0 Hz, 1H) | null | [('t', ['1.8Hz'], '1H', 8.65, 8.65), ('dd', ['8.0Hz', '1.8Hz'], '2H', 8.42, 8.42), ('t', ['8.0Hz'], '1H', 7.99, 7.99)] | 4 | 3 | 4 |
10.1002_adsc.202400680 | O=S(=O)(F)c1cccc(S(=O)(=O)F)c1 | 2 | 2 | [0.60755148 0.47109376 0.72685246 0.52109377] | [0.11819637 0.5542969 0.87818797 0.64570317] | 13C NMR | 101 MHz | CDCl3 | 135.5 (d, J = 28 Hz), 134.9, 131.8, 128.7 | null | [(135.5, 'd', 28.0), (134.9, None, None), (131.8, None, None), (128.7, None, None)] | 6 | 4 | 4 |
10.1002_adsc.202400680 | O=S(=O)(F)c1cccc(S(=O)(=O)F)c1 | 2 | 2 | [0.60755148 0.47109376 0.72685246 0.52109377] | [0.11819637 0.5542969 0.87818797 0.64570317] | 19F NMR | 377 MHz | CDCl3 | 66.6 | null | [(66.6, None, None)] | 2 | 1 | 1 |
10.1002_adsc.202400680 | O=S(=O)(F)c1cc(S(=O)(=O)F)cc(S(=O)(=O)F)c1 | 3 | 3 | [0.44296026 0.10253907 0.56391821 0.18574219] | [0.11819637 0.21640625 0.87818797 0.38632815] | 1H NMR | 400 MHz | CDCl3 | 8.96 (s, 3H) | null | [('s', [], '3H', 8.96, 8.96)] | 3 | 1 | 3 |
10.1002_adsc.202400680 | O=S(=O)(F)c1cc(S(=O)(=O)F)cc(S(=O)(=O)F)c1 | 3 | 3 | [0.44296026 0.10253907 0.56391821 0.18574219] | [0.11819637 0.21640625 0.87818797 0.38632815] | 13C NMR | 101 MHz | CDCl3 | 137.7 (d, J = 30.3 Hz), 134.36 | null | [(137.7, 'd', 30.3), (134.36, None, None)] | 6 | 2 | 2 |
10.1002_adsc.202400680 | O=S(=O)(F)c1cc(S(=O)(=O)F)cc(S(=O)(=O)F)c1 | 3 | 3 | [0.44296026 0.10253907 0.56391821 0.18574219] | [0.11819637 0.21640625 0.87818797 0.38632815] | 19F NMR | 377 MHz | CDCl3 | 67.82 | null | [(67.82, None, None)] | 3 | 1 | 1 |
10.1002_adsc.202400680 | COc1ccc(CCN=[N+]=[N-])cc1 | 3 | 3 | [0.11985333 0.76562507 0.27395048 0.80625006] | [0.11819637 0.81171879 0.87874031 0.90390631] | 1H NMR | 400 MHz | CDCl3 | 7.19-7.08 (m, 2H), 6.93-6.80 (m, 2H), 3.80 (s, 3H), 3.47 (t, J = 7.2 Hz, 2H), 2.84 (t, J = 7.2 Hz, 2H) | null | [('m', [], '2H', 7.19, 7.08), ('m', [], '2H', 6.93, 6.8), ('s', [], '3H', 3.8, 3.8), ('t', ['7.2Hz'], '2H', 3.47, 3.47), ('t', ['7.2Hz'], '2H', 2.84, 2.84)] | 11 | 5 | 11 |
10.1002_adsc.202400680 | COc1ccc(CCN=[N+]=[N-])cc1 | 3 | 3 | [0.11985333 0.76562507 0.27395048 0.80625006] | [0.11819637 0.81171879 0.87874031 0.90390631] | 13C NMR | 101 MHz | CDCl3 | 158.7, 130.2, 129.8, 114.2, 55.4, 52.8, 34.6 | null | [(158.7, None, None), (130.2, None, None), (129.8, None, None), (114.2, None, None), (55.4, None, None), (52.8, None, None), (34.6, None, None)] | 9 | 7 | 7 |
10.1002_adsc.202400680 | N(CCc1ccccc1)=[N+]=[N-] | 4 | 4 | [0.12068181 0.10234375 0.22838413 0.13769532] | [0.11819637 0.14277344 0.87818797 0.23515626] | 1H NMR | 400 MHz | CDCl3 | 7.24 (dd, J = 8.1, 6.5 Hz, 2H), 7.20-7.10 (m, 3H), 3.42 (t, J = 7.3 Hz, 2H), 2.82 (t, J = 7.3 Hz, 2H) | null | [('dd', ['8.1Hz', '6.5Hz'], '2H', 7.24, 7.24), ('m', [], '3H', 7.2, 7.1), ('t', ['7.3Hz'], '2H', 3.42, 3.42), ('t', ['7.3Hz'], '2H', 2.82, 2.82)] | 9 | 5 | 9 |
10.1002_adsc.202400680 | N(CCc1ccccc1)=[N+]=[N-] | 4 | 4 | [0.12068181 0.10234375 0.22838413 0.13769532] | [0.11819637 0.14277344 0.87818797 0.23515626] | 13C NMR | 101 MHz | CDCl3 | 138.12, 128.9, 128.8, 126.9, 52.6, 35.5 | null | [(138.12, None, None), (128.9, None, None), (128.8, None, None), (126.9, None, None), (52.6, None, None), (35.5, None, None)] | 8 | 6 | 6 |
10.1002_adsc.202400680 | N(=[N+]=[N-])CCC1C=CC(Br)=CC=1 | 4 | 4 | [0.12040566 0.26640626 0.25848553 0.30664062] | [0.11819637 0.31132815 0.87818797 0.41914063] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.40 (m, 2H), 7.17-7.05 (m, 2H), 3.49 (t, J = 7.1 Hz, 2H), 2.85 (t, J = 7.1 Hz, 2H) | null | [('m', [], '2H', 7.5, 7.4), ('m', [], '2H', 7.17, 7.05), ('t', ['7.1Hz'], '2H', 3.49, 3.49), ('t', ['7.1Hz'], '2H', 2.85, 2.85)] | 8 | 4 | 8 |
10.1002_adsc.202400680 | N(=[N+]=[N-])CCC1C=CC(Br)=CC=1 | 4 | 4 | [0.12040566 0.26640626 0.25848553 0.30664062] | [0.11819637 0.31132815 0.87818797 0.41914063] | 13C NMR | 101 MHz | CDCl3 | 137.2, 131.9, 130.6, 120.8, 52.3, 34.9 | null | [(137.2, None, None), (131.9, None, None), (130.6, None, None), (120.8, None, None), (52.3, None, None), (34.9, None, None)] | 8 | 6 | 6 |
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