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_d0ob00551g | Cc1ccccc1C(C#N)=C1C=CC(=O)C=C1 | 9 | 9 | [0.1502309 0.09609376 0.25489544 0.20546876] | [0.14691699 0.2496094 0.84836274 0.40507815] | 13C NMR | 126 MHz | CDCl3 | 186.7, 141.6, 137.4, 136.4, 134.5, 131.9, 131.5, 131.4, 131.0, 130.9, 130.7, 126.7, 123.4, 116.4, 20.2 | null | [(186.7, None, None), (141.6, None, None), (137.4, None, None), (136.4, None, None), (134.5, None, None), (131.9, None, None), (131.5, None, None), (131.4, None, None), (131.0, None, None), (130.9, None, None), (130.7, None, None), (126.7, None, None), (123.4, None, None), (116.4, None, None), (20.2, None, None)] | 15 | 13 | 15 |
10.1039_d0ob00551g | C(#N)C(=C1C=CC(=O)C=C1)c1cccc2ccccc12 | 9 | 9 | [0.14995474 0.44765626 0.27974982 0.55703126] | [0.14802163 0.60234378 0.84836274 0.78515632] | 1H NMR | 500 MHz | CDCl3 | 8.03 (d, J = 8.3 Hz, 1H), 8.01-7.93 (m, 2H), 7.86 (dd, J = 8.3, 4.2 Hz, 1H), 7.67-7.54 (m, 3H), 7.47 (dd, J = 7.1, 0.9 Hz, 1H), 7.08 (dd, J = 10.1, 2.6 Hz, 1H), 6.67 (dd, J = 10.0, 1.9 Hz, 1H), 6.34 (dd, J = 10.1, 1.9 Hz, 1H) | null | [('d', ['8.3Hz'], '1H', 8.03, 8.03), ('m', [], '2H', 8.01, 7.93), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.86, 7.86), ('m', [], '3H', 7.67, 7.54), ('dd', ['7.1Hz', '0.9Hz'], '1H', 7.47, 7.47), ('dd', ['10.1Hz', '2.6Hz'], '1H', 7.08, 7.08), ('dd', ['10.0Hz', '1.9Hz'], '1H', 6.67, 6.67), ('dd', ['10.1Hz', '1.9Hz'], '1H', 6.34,... | 11 | 9 | 11 |
10.1039_d0ob00551g | C(#N)C(=C1C=CC(=O)C=C1)c1ccc2ccccc2c1 | 10 | 10 | [0.14995474 0.09609376 0.29272935 0.20527344] | [0.14857395 0.25039064 0.84891508 0.37695316] | 1H NMR | 500 MHz | CDCl3 | 8.04-7.97 (m, 2H), 7.96-7.87 (m, 3H), 7.6-7.55 (m, 4H), 6.64 (dd, J = 10.0, 1.8 Hz, 1H), 6.52 (dd, J = 10.1, 1.8 Hz, 1H) | null | [('m', [], '2H', 8.04, 7.97), ('m', [], '3H', 7.96, 7.87), ('m', [], '4H', 7.6, 7.55), ('dd', ['10.0Hz', '1.8Hz'], '1H', 6.64, 6.64), ('dd', ['10.1Hz', '1.8Hz'], '1H', 6.52, 6.52)] | 11 | 9 | 11 |
10.1039_d0ob00551g | C(#N)C(=C1C=CC(=O)C=C1)c1ccc2ccccc2c1 | 10 | 10 | [0.14995474 0.09609376 0.29272935 0.20527344] | [0.14857395 0.25039064 0.84891508 0.37695316] | 13C NMR | 126 MHz | CDCl3 | 186.6, 139.8, 137.2, 134.9, 134.2, 132.9, 131.7, 131.6, 131.6, 129.5, 129.5, 129.0, 128.8, 128.1, 127.8, 126.5, 124.3, 117.4 | null | [(186.6, None, None), (139.8, None, None), (137.2, None, None), (134.9, None, None), (134.2, None, None), (132.9, None, None), (131.7, None, None), (131.6, None, None), (131.6, None, None), (129.5, None, None), (129.5, None, None), (129.0, None, None), (128.8, None, None), (128.1, None, None), (127.8, None, None), (126... | 18 | 16 | 18 |
10.1039_d0ob00551g | C(C#N)(c1ccccc1)(c1ccc(O)cc1)c1ccco1 | 11 | 11 | [0.15078323 0.12695313 0.28030216 0.23476564] | [0.14691699 0.27226564 0.84836274 0.48203127] | 1H NMR | 500 MHz | CDCl3 | 7.52-7.45 (m, 1H), 7.42-7.34 (m, 3H), 7.29-7.26 (m, 2H), 7.16-7.05 (m, 2H), 6.86-6.78 (m, 2H), 6.41-6.32 (m, 1H), 6.04 (dd, J = 3.3, 0.8 Hz, 1H) | null | [('m', [], '1H', 7.52, 7.45), ('m', [], '3H', 7.42, 7.34), ('m', [], '2H', 7.29, 7.26), ('m', [], '2H', 7.16, 7.05), ('m', [], '2H', 6.86, 6.78), ('m', [], '1H', 6.41, 6.32), ('dd', ['3.3Hz', '0.8Hz'], '1H', 6.04, 6.04)] | 13 | 9 | 12 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1cc(C)c(O)c(C)c1)c1ccco1 | 11 | 11 | [0.15050707 0.51640628 0.28030216 0.62421879] | [0.1474693 0.66250001 0.84836274 0.84375007] | 1H NMR | 500 MHz | CDCl3 | 7.48 (d, J = 1.0 Hz, 1H), 7.40-7.34 (m, 3H), 7.30-7.26 (m, 2H), 6.85 (s, 2H), 6.38-6.34 (m, 1H), 6.03 (d, J = 3.3 Hz, 1H), 4.74 (s, 1H), 2.21 (s, 6H) | null | [('d', ['1.0Hz'], '1H', 7.48, 7.48), ('m', [], '3H', 7.4, 7.34), ('m', [], '2H', 7.3, 7.26), ('s', [], '2H', 6.85, 6.85), ('m', [], '1H', 6.38, 6.34), ('d', ['3.3Hz'], '1H', 6.03, 6.03), ('s', [], '1H', 4.74, 4.74), ('s', [], '6H', 2.21, 2.21)] | 17 | 9 | 17 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1cc(C)c(O)c(C)c1)c1ccco1 | 11 | 11 | [0.15050707 0.51640628 0.28030216 0.62421879] | [0.1474693 0.66250001 0.84836274 0.84375007] | 13C NMR | 126 MHz | CDCl3 | 152.3, 151.4, 143.7, 138.7, 129.6, 128.7, 128.3, 128.1, 127.9, 123.3, 120.7, 111.0, 110.4, 52.0, 16.0 | null | [(152.3, None, None), (151.4, None, None), (143.7, None, None), (138.7, None, None), (129.6, None, None), (128.7, None, None), (128.3, None, None), (128.1, None, None), (127.9, None, None), (123.3, None, None), (120.7, None, None), (111.0, None, None), (110.4, None, None), (52.0, None, None), (16.0, None, None)] | 20 | 15 | 15 |
10.1039_d0ob00551g | Cc1cc(C(C#N)(c2ccccc2)c2ccco2)ccc1O | 12 | 12 | [0.15050707 0.08647461 0.28030216 0.19394532] | [0.14691699 0.23203125 0.84946742 0.44218753] | 1H NMR | 500 MHz | CDCl3 | 7.49 (d, J = 1.0 Hz, 1H), 7.41-7.36 (m, 3H), 7.32-7.27 (m, 2H), 7.04 (d, J = 2.3 Hz, 1H), 6.90 (dd, J = 8.4, 2.5 Hz, 1H), 6.77 (d, J = 8.4 Hz, 1H), 6.41-6.35 (m, 1H), 6.04 (d, J = 3.3 Hz, 1H), 2.22 (s, 3H) | null | [('d', ['1.0Hz'], '1H', 7.49, 7.49), ('m', [], '3H', 7.41, 7.36), ('m', [], '2H', 7.32, 7.27), ('d', ['2.3Hz'], '1H', 7.04, 7.04), ('dd', ['8.4Hz', '2.5Hz'], '1H', 6.9, 6.9), ('d', ['8.4Hz'], '1H', 6.77, 6.77), ('m', [], '1H', 6.41, 6.35), ('d', ['3.3Hz'], '1H', 6.04, 6.04), ('s', [], '3H', 2.22, 2.22)] | 15 | 11 | 14 |
10.1039_d0ob00551g | Cc1cc(C(C#N)(c2ccccc2)c2ccco2)ccc1O | 12 | 12 | [0.15050707 0.08647461 0.28030216 0.19394532] | [0.14691699 0.23203125 0.84946742 0.44218753] | 13C NMR | 126 MHz | CDCl3 | 154.2, 151.2, 143.8, 138.6, 130.5, 130.0, 128.8, 128.4, 127.9, 126.7, 124.6, 120.7, 115.1, 111.2, 110.5, 52.1, 16.0 | null | [(154.2, None, None), (151.2, None, None), (143.8, None, None), (138.6, None, None), (130.5, None, None), (130.0, None, None), (128.8, None, None), (128.4, None, None), (127.9, None, None), (126.7, None, None), (124.6, None, None), (120.7, None, None), (115.1, None, None), (111.2, None, None), (110.5, None, None), (52.... | 19 | 17 | 17 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)c(Br)c1)c1ccco1 | 12 | 12 | [0.14995474 0.48437504 0.2675988 0.59375004] | [0.14802163 0.63906251 0.84836274 0.85000001] | 1H NMR | 500 MHz | CDCl3 | 7.56-7.48 (m, 1H), 7.43-7.37 (m, 4H), 7.30-7.25 (m, 2H), 7.12 (dd, J = 8.6, 2.4 Hz, 1H), 7.02 (d, J = 8.6 Hz, 1H), 6.44-6.35 (m, 1H), 6.14-6.06 (m, 1H), 5.89 (s, 1H) | null | [('m', [], '1H', 7.56, 7.48), ('m', [], '4H', 7.43, 7.37), ('m', [], '2H', 7.3, 7.25), ('dd', ['8.6Hz', '2.4Hz'], '1H', 7.12, 7.12), ('d', ['8.6Hz'], '1H', 7.02, 7.02), ('m', [], '1H', 6.44, 6.35), ('m', [], '1H', 6.14, 6.06), ('s', [], '1H', 5.89, 5.89)] | 12 | 10 | 12 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)c(Br)c1)c1ccco1 | 12 | 12 | [0.14995474 0.48437504 0.2675988 0.59375004] | [0.14802163 0.63906251 0.84836274 0.85000001] | 13C NMR | 126 MHz | CDCl3 | 152.8, 150.7, 144.3, 138.1, 132.0, 131.7, 129.1, 129.1, 129.0, 128.0, 120.2, 116.5, 111.6, 110.8, 110.7, 51.9 | null | [(152.8, None, None), (150.7, None, None), (144.3, None, None), (138.1, None, None), (132.0, None, None), (131.7, None, None), (129.1, None, None), (129.1, None, None), (129.0, None, None), (128.0, None, None), (120.2, None, None), (116.5, None, None), (111.6, None, None), (110.8, None, None), (110.7, None, None), (51.... | 18 | 16 | 16 |
10.1039_d0ob00551g | C(C#N)(c1ccccc1)(c1ccc(O)c(Cl)c1)c1ccco1 | 13 | 13 | [0.15078323 0.08652344 0.28057831 0.19394532] | [0.14802163 0.23242189 0.84836274 0.46914064] | 1H NMR | 500 MHz | CDCl3 | 7.43-7.41 (m, 1H), 7.33-7.29 (m, 3H), 7.20-7.17 (m, 2H), 7.14 (d, J = 2.3 Hz, 1H), 7.00 (dd, J = 8.6, 2.4 Hz, 1H), 6.93 (d, J = 8.6 Hz, 1H), 6.33-6.28 (m, 1H), 6.00 (dd, J = 3.3, 0.8 Hz, 1H), 5.69 (s, 1H) | null | [('m', [], '1H', 7.43, 7.41), ('m', [], '3H', 7.33, 7.29), ('m', [], '2H', 7.2, 7.17), ('d', ['2.3Hz'], '1H', 7.14, 7.14), ('dd', ['8.6Hz', '2.4Hz'], '1H', 7.0, 7.0), ('d', ['8.6Hz'], '1H', 6.93, 6.93), ('m', [], '1H', 6.33, 6.28), ('dd', ['3.3Hz', '0.8Hz'], '1H', 6.0, 6.0), ('s', [], '1H', 5.69, 5.69)] | 12 | 10 | 12 |
10.1039_d0ob00551g | Cc1ccc(C(C#N)(c2ccc(O)cc2)c2ccco2)cc1 | 13 | 13 | [0.15078323 0.50312504 0.29245318 0.61093756] | [0.14802163 0.64921878 0.84946742 0.83046876] | 1H NMR | 500 MHz | CDCl3 | 7.50-7.44 (m, 1H), 7.19-7.10 (m, 6H), 6.84-6.79 (m, 2H), 6.38-6.32 (m, 1H), 6.03 (d, J = 3.3 Hz, 1H), 2.36 (s, 3H) | null | [('m', [], '1H', 7.5, 7.44), ('m', [], '6H', 7.19, 7.1), ('m', [], '2H', 6.84, 6.79), ('m', [], '1H', 6.38, 6.32), ('d', ['3.3Hz'], '1H', 6.03, 6.03), ('s', [], '3H', 2.36, 2.36)] | 15 | 9 | 14 |
10.1039_d0ob00551g | Cc1ccc(C(C#N)(c2ccc(O)cc2)c2ccco2)cc1 | 13 | 13 | [0.15078323 0.50312504 0.29245318 0.61093756] | [0.14802163 0.64921878 0.84946742 0.83046876] | 13C NMR | 126 MHz | CDCl3 | 155.7, 151.4, 143.7, 138.3, 135.6, 130.7, 129.4, 129.4, 127.7, 120.6, 115.5, 111.0, 110.4, 51.7, 21.0 | null | [(155.7, None, None), (151.4, None, None), (143.7, None, None), (138.3, None, None), (135.6, None, None), (130.7, None, None), (129.4, None, None), (129.4, None, None), (127.7, None, None), (120.6, None, None), (115.5, None, None), (111.0, None, None), (110.4, None, None), (51.7, None, None), (21.0, None, None)] | 19 | 15 | 15 |
10.1039_d0ob00551g | C(#N)C(c1ccc(O)cc1)(c1ccc(-c2ccccc2)cc1)c1ccco1 | 14 | 14 | [0.14967859 0.09238282 0.34078113 0.22617188] | [0.1474693 0.26796876 0.84781045 0.50625001] | 1H NMR | 500 MHz | CD3COCD3 | 7.77-7.74 (m, 2H), 7.72-7.68 (m, 3H), 7.51-7.47 (m, 2H), 7.42-7.39 (m, 1H), 7.37-7.34 (m, 2H), 7.16-7.11 (m, 2H), 6.95-6.90 (m, 2H), 6.51 (m, 1H), 6.11 (dd, J = 3.3, 0.8 Hz, 1H) | null | [('m', [], '2H', 7.77, 7.74), ('m', [], '3H', 7.72, 7.68), ('m', [], '2H', 7.51, 7.47), ('m', [], '1H', 7.42, 7.39), ('m', [], '2H', 7.37, 7.34), ('m', [], '2H', 7.16, 7.11), ('m', [], '2H', 6.95, 6.9), ('m', [], '1H', 6.51, 6.51), ('dd', ['3.3Hz', '0.8Hz'], '1H', 6.11, 6.11)] | 17 | 11 | 16 |
10.1039_d0ob00551g | C(#N)C(c1ccc(O)cc1)(c1ccc(-c2ccccc2)cc1)c1ccco1 | 14 | 14 | [0.14967859 0.09238282 0.34078113 0.22617188] | [0.1474693 0.26796876 0.84781045 0.50625001] | 13C NMR | 126 MHz | CDCl3 | 155.9, 139.6, 134.0, 132.1, 131.5, 130.1, 129.6, 129.6, 129.2, 129.1, 129.0, 129.0, 128.9, 128.6, 128.1, 128.0, 126.9, 126.4, 124.1, 122.2, 115.8, 112.5, 106.3, 51.9 | null | [(155.9, None, None), (139.6, None, None), (134.0, None, None), (132.1, None, None), (131.5, None, None), (130.1, None, None), (129.6, None, None), (129.6, None, None), (129.2, None, None), (129.1, None, None), (129.0, None, None), (129.0, None, None), (128.9, None, None), (128.6, None, None), (128.1, None, None), (128... | 24 | 18 | 24 |
10.1039_d0ob00551g | CC(C)c1ccc(C(C#N)(c2ccc(O)cc2)c2ccco2)cc1 | 14 | 14 | [0.15133554 0.54101566 0.31647907 0.66757818] | [0.14802163 0.70468756 0.84836274 0.91406257] | 1H NMR | 500 MHz | CDCl3 | 7.50-7.45 (m, 1H), 7.23-7.20 (m, 2H), 7.18-7.15 (m, 2H), 7.14-7.09 (m, 2H), 6.84-6.79 (m, 2H), 6.39-6.31 (m, 1H), 6.03 (dd, J = 3.3, 0.8 Hz, 1H), 2.95-2.87 (m, 1H), 1.25 (d, J = 6.9 Hz, 6H) | null | [('m', [], '1H', 7.5, 7.45), ('m', [], '2H', 7.23, 7.2), ('m', [], '2H', 7.18, 7.15), ('m', [], '2H', 7.14, 7.09), ('m', [], '2H', 6.84, 6.79), ('m', [], '1H', 6.39, 6.31), ('dd', ['3.3Hz', '0.8Hz'], '1H', 6.03, 6.03), ('m', [], '1H', 2.95, 2.87), ('d', ['6.9Hz'], '6H', 1.25, 1.25)] | 19 | 10 | 18 |
10.1039_d0ob00551g | CC(C)c1ccc(C(C#N)(c2ccc(O)cc2)c2ccco2)cc1 | 14 | 14 | [0.15133554 0.54101566 0.31647907 0.66757818] | [0.14802163 0.70468756 0.84836274 0.91406257] | 13C NMR | 126 MHz | CDCl3 | 155.9, 151.6, 149.4, 143.9, 135.9, 130.7, 129.5, 127.9, 127.0, 120.8, 115.8, 111.2, 110.7, 51.9, 33.9, 24.1 | null | [(155.9, None, None), (151.6, None, None), (149.4, None, None), (143.9, None, None), (135.9, None, None), (130.7, None, None), (129.5, None, None), (127.9, None, None), (127.0, None, None), (120.8, None, None), (115.8, None, None), (111.2, None, None), (110.7, None, None), (51.9, None, None), (33.9, None, None), (24.1,... | 21 | 16 | 16 |
10.1039_d0ob00551g | CC(C)(C)c1ccc(C(C#N)(c2ccc(O)cc2)c2ccco2)cc1 | 15 | 15 | [0.14967859 0.0875 0.31592676 0.21367189] | [0.14691699 0.25039064 0.84836274 0.45820313] | 1H NMR | 500 MHz | CDCl3 | 7.47 (dd, J = 1.8, 0.8 Hz, 1H), 7.39-7.35 (m, 2H), 7.20-7.11 (m, 4H), 6.84-6.80 (m, 2H), 6.38-6.32 (m, 1H), 6.04 (dd, J = 3.3, 0.8 Hz, 1H), 1.31 (s, 9H) | null | [('dd', ['1.8Hz', '0.8Hz'], '1H', 7.47, 7.47), ('m', [], '2H', 7.39, 7.35), ('m', [], '4H', 7.2, 7.11), ('m', [], '2H', 6.84, 6.8), ('m', [], '1H', 6.38, 6.32), ('dd', ['3.3Hz', '0.8Hz'], '1H', 6.04, 6.04), ('s', [], '9H', 1.31, 1.31)] | 21 | 9 | 20 |
10.1039_d0ob00551g | CC(C)(C)c1ccc(C(C#N)(c2ccc(O)cc2)c2ccco2)cc1 | 15 | 15 | [0.14967859 0.0875 0.31592676 0.21367189] | [0.14691699 0.25039064 0.84836274 0.45820313] | 13C NMR | 126 MHz | CDCl3 | 156.1, 151.9, 151.9, 144.2, 135.9, 131.1, 129.8, 127.9, 126.1, 121.0, 116.0, 111.4, 110.9, 52.1, 35.0, 31.7 | null | [(156.1, None, None), (151.9, None, None), (151.9, None, None), (144.2, None, None), (135.9, None, None), (131.1, None, None), (129.8, None, None), (127.9, None, None), (126.1, None, None), (121.0, None, None), (116.0, None, None), (111.4, None, None), (110.9, None, None), (52.1, None, None), (35.0, None, None), (31.7,... | 22 | 16 | 16 |
10.1039_d0ob00551g | C(#N)C(c1ccc(O)cc1)(c1ccc(Cl)cc1)c1ccco1 | 15 | 15 | [0.15133554 0.49921879 0.30432805 0.61640629] | [0.14691699 0.65859376 0.84836274 0.86718757] | 1H NMR | 500 MHz | CD3COCD3 | 8.75 (s, 1H), 7.70 (dd, J = 1.9, 0.8 Hz, 1H), 7.55-7.48 (m, 2H), 7.32-7.25 (m, 2H), 7.11-7.05 (m, 2H), 6.94-6.88 (m, 2H), 6.53-6.48 (m, 1H), 6.09 (dd, J = 3.3, 0.8 Hz, 1H) | null | [('s', [], '1H', 8.75, 8.75), ('dd', ['1.9Hz', '0.8Hz'], '1H', 7.7, 7.7), ('m', [], '2H', 7.55, 7.48), ('m', [], '2H', 7.32, 7.25), ('m', [], '2H', 7.11, 7.05), ('m', [], '2H', 6.94, 6.88), ('m', [], '1H', 6.53, 6.48), ('dd', ['3.3Hz', '0.8Hz'], '1H', 6.09, 6.09)] | 12 | 8 | 12 |
10.1039_d0ob00551g | C(#N)C(c1ccc(O)cc1)(c1ccc(Cl)cc1)c1ccco1 | 15 | 15 | [0.15133554 0.49921879 0.30432805 0.61640629] | [0.14691699 0.65859376 0.84836274 0.86718757] | 13C NMR | 126 MHz | CDCl3 | 156.1, 150.8, 144.2, 137.3, 134.8, 130.1, 129.5, 129.5, 129.1, 120.3, 115.9, 111.5, 110.8, 51.7 | null | [(156.1, None, None), (150.8, None, None), (144.2, None, None), (137.3, None, None), (134.8, None, None), (130.1, None, None), (129.5, None, None), (129.5, None, None), (129.1, None, None), (120.3, None, None), (115.9, None, None), (111.5, None, None), (110.8, None, None), (51.7, None, None)] | 18 | 14 | 14 |
10.1039_d0ob00551g | C(C#N)(c1ccc(O)cc1)(c1ccc(F)cc1)c1ccco1 | 16 | 16 | [0.15078323 0.09609376 0.29272935 0.20546876] | [0.14636467 0.25039064 0.85001971 0.4605469 ] | 1H NMR | 500 MHz | CD3COCD3 | 8.75 (s, 1H), 7.71-7.67 (m, 1H), 7.32-7.27 (m, 2H), 7.26-7.20 (m, 2H), 7.09-7.04 (m, 2H), 6.94-6.89 (m, 2H), 6.52-6.44 (m, 1H), 6.07 (dd, J = 3.3, 0.7 Hz, 1H) | null | [('s', [], '1H', 8.75, 8.75), ('m', [], '1H', 7.71, 7.67), ('m', [], '2H', 7.32, 7.27), ('m', [], '2H', 7.26, 7.2), ('m', [], '2H', 7.09, 7.04), ('m', [], '2H', 6.94, 6.89), ('m', [], '1H', 6.52, 6.44), ('dd', ['3.3Hz', '0.7Hz'], '1H', 6.07, 6.07)] | 12 | 8 | 12 |
10.1039_d0ob00551g | C(C#N)(c1ccc(O)cc1)(c1ccc(F)cc1)c1ccco1 | 16 | 16 | [0.15078323 0.09609376 0.29272935 0.20546876] | [0.14636467 0.25039064 0.85001971 0.4605469 ] | 13C NMR | 126 MHz | CDCl3 | 162.6 (d, J = 248.8 Hz), 156.2, 151.0, 144.1, 134.4 (d, J = 3.3 Hz), 130.2, 129.8 (d, J = 8.3 Hz), 129.4, 120.6, 116.0, 115.8 (d, J = 21.9 Hz), 111.4, 110.7, 51.6 | null | [(162.6, 'd', 248.8), (156.2, None, None), (151.0, None, None), (144.1, None, None), (134.4, 'd', 3.3), (130.2, None, None), (129.8, 'd', 8.3), (129.4, None, None), (120.6, None, None), (116.0, None, None), (115.8, 'd', 21.9), (111.4, None, None), (110.7, None, None), (51.6, None, None)] | 18 | 14 | 14 |
10.1039_d0ob00551g | C(F)(F)(F)c1ccc(C(C#N)(c2ccc(O)cc2)c2ccco2)cc1 | 16 | 16 | [0.1516117 0.49921879 0.31537444 0.61640629] | [0.14691699 0.68671879 0.84836274 0.89453132] | 1H NMR | 500 MHz | CDCl3 | 7.64 (d, J = 8.3 Hz, 2H), 7.54-7.47 (m, 1H), 7.41 (d, J = 8.2 Hz, 2H), 7.14-7.07 (m, 2H), 6.87-6.80 (m, 2H), 6.41-6.35 (m, 1H), 6.09 (dd, J = 3.3, 0.8 Hz, 1H), 5.08 (s, 1H) | null | [('d', ['8.3Hz'], '2H', 7.64, 7.64), ('m', [], '1H', 7.54, 7.47), ('d', ['8.2Hz'], '2H', 7.41, 7.41), ('m', [], '2H', 7.14, 7.07), ('m', [], '2H', 6.87, 6.8), ('m', [], '1H', 6.41, 6.35), ('dd', ['3.3Hz', '0.8Hz'], '1H', 6.09, 6.09), ('s', [], '1H', 5.08, 5.08)] | 12 | 8 | 12 |
10.1039_d0ob00551g | C(F)(F)(F)c1ccc(C(C#N)(c2ccc(O)cc2)c2ccco2)cc1 | 16 | 16 | [0.1516117 0.49921879 0.31537444 0.61640629] | [0.14691699 0.68671879 0.84836274 0.89453132] | 13C NMR | 126 MHz | CD3COCD3 | 156.1, 150.4, 144.4, 142.6, 131.1, 129.9, 129.6, 128.6, 126.0 (q, J = 3.7 Hz), 120.0, 116.0, 111.6, 110.9, 52.1 | null | [(156.1, None, None), (150.4, None, None), (144.4, None, None), (142.6, None, None), (131.1, None, None), (129.9, None, None), (129.6, None, None), (128.6, None, None), (126.0, 'q', 3.7), (120.0, None, None), (116.0, None, None), (111.6, None, None), (110.9, None, None), (52.1, None, None)] | 19 | 15 | 14 |
10.1039_d0ob00551g | Cc1cc(C)cc(C(C#N)(c2ccc(O)cc2)c2ccco2)c1 | 17 | 17 | [0.1502309 0.08632813 0.29245318 0.21367189] | [0.1474693 0.25000002 0.85112439 0.43203126] | 1H NMR | 500 MHz | CDCl3 | 7.51-7.43 (m, 1H), 7.14-7.08 (m, 2H), 6.98 (s, 1H), 6.89-6.77 (m, 4H), 6.40-6.32 (m, 1H), 6.07-6.01 (m, 1H), 2.28 (s, 6H) | null | [('m', [], '1H', 7.51, 7.43), ('m', [], '2H', 7.14, 7.08), ('s', [], '1H', 6.98, 6.98), ('m', [], '4H', 6.89, 6.77), ('m', [], '1H', 6.4, 6.32), ('m', [], '1H', 6.07, 6.01), ('s', [], '6H', 2.28, 2.28)] | 17 | 9 | 16 |
10.1039_d0ob00551g | Cc1cc(C)cc(C(C#N)(c2ccc(O)cc2)c2ccco2)c1 | 17 | 17 | [0.1502309 0.08632813 0.29245318 0.21367189] | [0.1474693 0.25000002 0.85112439 0.43203126] | 13C NMR | 126 MHz | CDCl3 | 155.6, 151.4, 143.7, 138.4, 138.2, 130.7, 130.1, 129.4, 128.7, 127.9, 125.6, 120.7, 115.5, 111.0, 110.4, 51.9, 21.4 | null | [(155.6, None, None), (151.4, None, None), (143.7, None, None), (138.4, None, None), (138.2, None, None), (130.7, None, None), (130.1, None, None), (129.4, None, None), (128.7, None, None), (127.9, None, None), (125.6, None, None), (120.7, None, None), (115.5, None, None), (111.0, None, None), (110.4, None, None), (51.... | 20 | 15 | 17 |
10.1039_d0ob00551g | C(C#N)(c1ccc(O)cc1)(c1cccc(Cl)c1)c1ccco1 | 17 | 17 | [0.14967859 0.46640627 0.26842729 0.59296879] | [0.1474693 0.63125001 0.84836274 0.83906254] | 1H NMR | 500 MHz | CD3COCD3 | 8.76 (s, 1H), 7.78-7.65 (m, 1H), 7.56-7.43 (m, 2H), 7.33-7.20 (m, 2H), 7.15-7.06 (m, 2H), 6.97-6.88 (m, 2H), 6.57-6.46 (m, 1H), 6.13 (dd, J = 3.3, 0.8 Hz, 1H) | null | [('s', [], '1H', 8.76, 8.76), ('m', [], '1H', 7.78, 7.65), ('m', [], '2H', 7.56, 7.43), ('m', [], '2H', 7.33, 7.2), ('m', [], '2H', 7.15, 7.06), ('m', [], '2H', 6.97, 6.88), ('m', [], '1H', 6.57, 6.46), ('dd', ['3.3Hz', '0.8Hz'], '1H', 6.13, 6.13)] | 12 | 10 | 12 |
10.1039_d0ob00551g | C(C#N)(c1ccc(O)cc1)(c1cccc(Cl)c1)c1ccco1 | 17 | 17 | [0.14967859 0.46640627 0.26842729 0.59296879] | [0.1474693 0.63125001 0.84836274 0.83906254] | 13C NMR | 126 MHz | CDCl3 | 156.1, 150.3, 144.1, 140.4, 134.8, 130.0, 129.5, 129.3, 128.8, 128.0, 126.1, 120.0, 115.8, 111.4, 110.6, 51.7 | null | [(156.1, None, None), (150.3, None, None), (144.1, None, None), (140.4, None, None), (134.8, None, None), (130.0, None, None), (129.5, None, None), (129.3, None, None), (128.8, None, None), (128.0, None, None), (126.1, None, None), (120.0, None, None), (115.8, None, None), (111.4, None, None), (110.6, None, None), (51.... | 18 | 16 | 16 |
10.1039_d0ob00551g | C(C#N)(c1ccc(O)cc1)(c1cccc(F)c1)c1ccco1 | 18 | 18 | [0.14967859 0.09135742 0.26842729 0.22734376] | [0.1474693 0.26875001 0.84946742 0.50625001] | 1H NMR | 500 MHz | CDCl3 | 7.51-7.48 (m, 1H), 7.38-7.32 (m, 1H), 7.14-7.02 (m, 4H), 6.98-6.90 (m, 1H), 6.89-6.79 (m, 2H), 6.42-6.33 (m, 1H), 6.07 (dd, J = 3.3, 0.7 Hz, 1H) | null | [('m', [], '1H', 7.51, 7.48), ('m', [], '1H', 7.38, 7.32), ('m', [], '4H', 7.14, 7.02), ('m', [], '1H', 6.98, 6.9), ('m', [], '2H', 6.89, 6.79), ('m', [], '1H', 6.42, 6.33), ('dd', ['3.3Hz', '0.7Hz'], '1H', 6.07, 6.07)] | 12 | 10 | 11 |
10.1039_d0ob00551g | C(C#N)(c1ccc(O)cc1)(c1cccc(F)c1)c1ccco1 | 18 | 18 | [0.14967859 0.09135742 0.26842729 0.22734376] | [0.1474693 0.26875001 0.84946742 0.50625001] | 13C NMR | 126 MHz | CDCl3 | 162.9 (d, J = 247.6 Hz), 156.1, 150.7, 144.2, 141.1 (d, J = 7.1 Hz), 130.5 (d, J = 8.3 Hz), 130.0, 129.5, 123.8 (d, J = 3.1 Hz), 120.2, 115.9, 115.8 (d, J = 21.1 Hz), 115.5 (d, J = 23.8 Hz), 111.5, 110.8, 51.9 | null | [(162.9, 'd', 247.6), (156.1, None, None), (150.7, None, None), (144.2, None, None), (141.1, 'd', 7.1), (130.5, 'd', 8.3), (130.0, None, None), (129.5, None, None), (123.8, 'd', 3.1), (120.2, None, None), (115.9, None, None), (115.8, 'd', 21.1), (115.5, 'd', 23.8), (111.5, None, None), (110.8, None, None), (51.9, None,... | 18 | 16 | 16 |
10.1039_d0ob00551g | Cc1ccccc1C(C#N)(c1ccc(O)cc1)c1ccco1 | 18 | 18 | [0.15050707 0.54921876 0.28030216 0.65859376] | [0.1474693 0.70468756 0.84836274 0.88593754] | 1H NMR | 500 MHz | CD3COCD3 | 8.73 (s, 1H), 7.72 (dd, J = 1.9, 0.8 Hz, 1H), 7.34-7.27 (m, 2H), 7.23-7.19 (m, 1H), 7.13-7.09 (m, 2H), 6.94-6.89 (m, 2H), 6.56 (dd, J = 7.9, 0.9 Hz, 1H), 6.51-6.47 (m, 1H), 5.97 (dd, J = 3.3, 0.8 Hz, 1H), 2.19 (s, 3H) | null | [('s', [], '1H', 8.73, 8.73), ('dd', ['1.9Hz', '0.8Hz'], '1H', 7.72, 7.72), ('m', [], '2H', 7.34, 7.27), ('m', [], '1H', 7.23, 7.19), ('m', [], '2H', 7.13, 7.09), ('m', [], '2H', 6.94, 6.89), ('dd', ['7.9Hz', '0.9Hz'], '1H', 6.56, 6.56), ('m', [], '1H', 6.51, 6.47), ('dd', ['3.3Hz', '0.8Hz'], '1H', 5.97, 5.97), ('s', [... | 15 | 11 | 15 |
10.1039_d0ob00551g | Cc1ccccc1C(C#N)(c1ccc(O)cc1)c1ccco1 | 18 | 18 | [0.15050707 0.54921876 0.28030216 0.65859376] | [0.1474693 0.70468756 0.84836274 0.88593754] | 13C NMR | 126 MHz | CD3COCD3 | 158.4, 152.5, 144.9, 138.0, 137.8, 133.4, 129.6, 129.6, 129.1, 129.0, 127.0, 120.3, 116.5, 116.4, 112.0, 111.7, 51.8, 20.9 | null | [(158.4, None, None), (152.5, None, None), (144.9, None, None), (138.0, None, None), (137.8, None, None), (133.4, None, None), (129.6, None, None), (129.6, None, None), (129.1, None, None), (129.0, None, None), (127.0, None, None), (120.3, None, None), (116.5, None, None), (116.4, None, None), (112.0, None, None), (111... | 19 | 17 | 18 |
10.1039_d0ob00551g | C(C#N)(c1ccc(O)cc1)(c1ccco1)c1cccc2ccccc12 | 19 | 19 | [0.14995474 0.17890626 0.29245318 0.28789064] | [0.14802163 0.31796877 0.85167668 0.56015627] | 1H NMR | 500 MHz | CD3COCD3 | 8.73 (s, 1H), 8.03-7.95 (m, 3H), 7.78-7.74 (m, 1H), 7.54-7.48 (m, 2H), 7.46-7.42 (m, 1H), 7.17 (d, J = 8.6 Hz, 2H), 6.90 (d, J = 8.9 Hz, 2H), 6.81 (dd, J = 7.4, 0.9 Hz, 1H), 6.56-6.52 (m, 1H), 6.04 (d, J = 3.3 Hz, 1H) | null | [('s', [], '1H', 8.73, 8.73), ('m', [], '3H', 8.03, 7.95), ('m', [], '1H', 7.78, 7.74), ('m', [], '2H', 7.54, 7.48), ('m', [], '1H', 7.46, 7.42), ('d', ['8.6Hz'], '2H', 7.17, 7.17), ('d', ['8.9Hz'], '2H', 6.9, 6.9), ('dd', ['7.4Hz', '0.9Hz'], '1H', 6.81, 6.81), ('m', [], '1H', 6.56, 6.52), ('d', ['3.3Hz'], '1H', 6.04, ... | 15 | 13 | 15 |
10.1039_d0ob00551g | C(C#N)(c1ccc(O)cc1)(c1ccco1)c1cccc2ccccc12 | 19 | 19 | [0.14995474 0.17890626 0.29245318 0.28789064] | [0.14802163 0.31796877 0.85167668 0.56015627] | 13C NMR | 126 MHz | CD3COCD3 | 158.4, 152.5, 144.9, 135.6, 135.1, 131.1, 130.8, 130.0, 129.6, 129.5, 128.1, 126.9, 126.7, 126.2, 125.8, 120.8, 116.6, 112.2, 111.8, 51.9 | null | [(158.4, None, None), (152.5, None, None), (144.9, None, None), (135.6, None, None), (135.1, None, None), (131.1, None, None), (130.8, None, None), (130.0, None, None), (129.6, None, None), (129.5, None, None), (128.1, None, None), (126.9, None, None), (126.7, None, None), (126.2, None, None), (125.8, None, None), (120... | 22 | 20 | 20 |
10.1039_d0ob00551g | C(C#N)(c1ccc(O)cc1)(c1ccc2ccccc2c1)c1ccco1 | 19 | 19 | [0.1502309 0.60468754 0.31509827 0.71406254] | [0.14691699 0.75937506 0.84836274 0.91406257] | 1H NMR | 500 MHz | CDCl3 | 7.86-7.79 (m, 3H), 7.70 (d, J = 1.8 Hz, 1H), 7.55-7.50 (m, 3H), 7.40-7.37 (m, 1H), 7.18-7.13 (m, 2H), 6.85-6.81 (m, 2H), 6.40-6.35 (m, 1H), 6.10 (dd, J = 3.3, 0.8 Hz, 1H) | null | [('m', [], '3H', 7.86, 7.79), ('d', ['1.8Hz'], '1H', 7.7, 7.7), ('m', [], '3H', 7.55, 7.5), ('m', [], '1H', 7.4, 7.37), ('m', [], '2H', 7.18, 7.13), ('m', [], '2H', 6.85, 6.81), ('m', [], '1H', 6.4, 6.35), ('dd', ['3.3Hz', '0.8Hz'], '1H', 6.1, 6.1)] | 15 | 13 | 14 |
10.1039_d0ob00551g | C(C#N)(c1ccc(O)cc1)(c1ccc2ccccc2c1)c1ccco1 | 19 | 19 | [0.1502309 0.60468754 0.31509827 0.71406254] | [0.14691699 0.75937506 0.84836274 0.91406257] | 13C NMR | 126 MHz | CDCl3 | 156.0, 151.0, 143.9, 135.7, 132.9, 132.9, 130.1, 129.5, 128.7, 128.4, 127.6, 127.0, 127.0, 126.7, 125.4, 120.6, 115.7, 111.3, 110.6, 52.2 | null | [(156.0, None, None), (151.0, None, None), (143.9, None, None), (135.7, None, None), (132.9, None, None), (132.9, None, None), (130.1, None, None), (129.5, None, None), (128.7, None, None), (128.4, None, None), (127.6, None, None), (127.0, None, None), (127.0, None, None), (126.7, None, None), (125.4, None, None), (120... | 22 | 20 | 20 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1ccc(C)o1 | 20 | 20 | [0.14995474 0.1786133 0.29300549 0.28789064] | [0.14691699 0.33457033 0.85057205 0.51718752] | 1H NMR | 500 MHz | CDCl3 | 7.40-7.34 (m, 3H), 7.29-7.26 (m, 2H), 7.15-7.08 (m, 2H), 6.85-6.79 (m, 2H), 5.95-5.91 (m, 1H), 5.82 (d, J = 3.2 Hz, 1H), 2.29 (d, J = 0.4 Hz, 3H) | null | [('m', [], '3H', 7.4, 7.34), ('m', [], '2H', 7.29, 7.26), ('m', [], '2H', 7.15, 7.08), ('m', [], '2H', 6.85, 6.79), ('m', [], '1H', 5.95, 5.91), ('d', ['3.2Hz'], '1H', 5.82, 5.82), ('d', ['0.4Hz'], '3H', 2.29, 2.29)] | 15 | 9 | 14 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1ccc(C)o1 | 20 | 20 | [0.14995474 0.1786133 0.29300549 0.28789064] | [0.14691699 0.33457033 0.85057205 0.51718752] | 13C NMR | 126 MHz | CDCl3 | 156.0, 154.1, 149.2, 138.8, 130.6, 129.5, 128.9, 128.5, 128.0, 121.0, 115.7, 112.3, 106.6, 52.3, 13.8 | null | [(156.0, None, None), (154.1, None, None), (149.2, None, None), (138.8, None, None), (130.6, None, None), (129.5, None, None), (128.9, None, None), (128.5, None, None), (128.0, None, None), (121.0, None, None), (115.7, None, None), (112.3, None, None), (106.6, None, None), (52.3, None, None), (13.8, None, None)] | 19 | 15 | 15 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1cc2ccccc2o1 | 20 | 20 | [0.14995474 0.55000004 0.29549095 0.67656253] | [0.1474693 0.71406254 0.84836274 0.86796878] | 1H NMR | 500 MHz | CD3COCD3 | 8.77 (s, 1H), 7.65 (d, J = 7.7 Hz, 1H), 7.54 (dd, J = 8.3, 0.6 Hz, 1H), 7.51-7.44 (m, 3H), 7.40-7.35 (m, 3H), 7.31-7.27 (m, 1H), 7.19 7.15 (m, 2H), 6.96-6.92 (m, 2H), 6.50 (d, J = 0.8 Hz, 1H) | null | [('s', [], '1H', 8.77, 8.77), ('d', ['7.7Hz'], '1H', 7.65, 7.65), ('dd', ['8.3Hz', '0.6Hz'], '1H', 7.54, 7.54), ('m', [], '3H', 7.51, 7.44), ('m', [], '3H', 7.4, 7.35), ('m', [], '1H', 7.31, 7.27), ('m', [], '2H', 7.15, 7.15), ('m', [], '2H', 6.96, 6.92), ('d', ['0.8Hz'], '1H', 6.5, 6.5)] | 15 | 11 | 15 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1cc2ccccc2o1 | 20 | 20 | [0.14995474 0.55000004 0.29549095 0.67656253] | [0.1474693 0.71406254 0.84836274 0.86796878] | 13C NMR | 126 MHz | CDCl3 | 156.1, 155.7, 154.1, 138.1, 136.6, 130.0, 129.7, 129.1, 128.8, 128.2, 127.6, 125.3, 123.5, 121.5, 120.4, 115.9, 111.9, 108.4, 52.7 | null | [(156.1, None, None), (155.7, None, None), (154.1, None, None), (138.1, None, None), (136.6, None, None), (130.0, None, None), (129.7, None, None), (129.1, None, None), (128.8, None, None), (128.2, None, None), (127.6, None, None), (125.3, None, None), (123.5, None, None), (121.5, None, None), (120.4, None, None), (115... | 22 | 18 | 19 |
10.1039_d0ob00551g | C(C#N)(c1ccccc1)(c1ccc(O)cc1)c1cccs1 | 21 | 21 | [0.15078323 0.16933595 0.28057831 0.27871095] | [0.14691699 0.31542969 0.84836274 0.49687503] | 1H NMR | 500 MHz | CD3COCD3 | 8.73 (s, 1H), 7.57 (dd, J = 5.2, 1.1 Hz, 1H), 7.49-7.40 (m, 3H), 7.36-7.29 (m, 2H), 7.16-7.07 (m, 3H), 6.96-6.88 (m, 3H) | null | [('s', [], '1H', 8.73, 8.73), ('dd', ['5.2Hz', '1.1Hz'], '1H', 7.57, 7.57), ('m', [], '3H', 7.49, 7.4), ('m', [], '2H', 7.36, 7.29), ('m', [], '3H', 7.16, 7.07), ('m', [], '3H', 6.96, 6.88)] | 13 | 9 | 13 |
10.1039_d0ob00551g | C(C#N)(c1ccccc1)(c1ccc(O)cc1)c1cccs1 | 21 | 21 | [0.15078323 0.16933595 0.28057831 0.27871095] | [0.14691699 0.31542969 0.84836274 0.49687503] | 13C NMR | 126 MHz | CDCl3 | 155.9, 144.6, 140.8, 132.8, 129.7, 128.9, 128.7, 128.6, 128.1, 127.1, 127.1, 122.6, 115.7, 53.1 | null | [(155.9, None, None), (144.6, None, None), (140.8, None, None), (132.8, None, None), (129.7, None, None), (128.9, None, None), (128.7, None, None), (128.6, None, None), (128.1, None, None), (127.1, None, None), (127.1, None, None), (122.6, None, None), (115.7, None, None), (53.1, None, None)] | 18 | 14 | 14 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1ccc(Br)s1 | 21 | 21 | [0.14995474 0.53945314 0.30543268 0.64960942] | [0.14802163 0.69609378 0.85167668 0.87734376] | 1H NMR | 500 MHz | CD3COCD3 | 8.80 (s, 1H), 7.50-7.42 (m, 3H), 7.38-7.32 (m, 2H), 7.17-7.11 (m, 3H), 6.94-6.89 (m, 2H), 6.79 (d, J = 3.9 Hz, 1H) | null | [('s', [], '1H', 8.8, 8.8), ('m', [], '3H', 7.5, 7.42), ('m', [], '2H', 7.38, 7.32), ('m', [], '3H', 7.17, 7.11), ('m', [], '2H', 6.94, 6.89), ('d', ['3.9Hz'], '1H', 6.79, 6.79)] | 12 | 8 | 12 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1ccc(Br)s1 | 21 | 21 | [0.14995474 0.53945314 0.30543268 0.64960942] | [0.14802163 0.69609378 0.85167668 0.87734376] | 13C NMR | 126 MHz | CDCl3 | 156.1, 145.8, 140.1, 132.0, 129.9, 129.6, 129.0, 128.9, 128.9, 128.0, 122.0, 115.8, 114.2, 53.3 | null | [(156.1, None, None), (145.8, None, None), (140.1, None, None), (132.0, None, None), (129.9, None, None), (129.6, None, None), (129.0, None, None), (128.9, None, None), (128.9, None, None), (128.0, None, None), (122.0, None, None), (115.8, None, None), (114.2, None, None), (53.3, None, None)] | 18 | 14 | 14 |
10.1039_d0ob00551g | C(C#N)(c1ccccc1)(c1ccc(O)cc1)c1ccc(-c2ccccc2)[nH]1 | 22 | 22 | [0.14967859 0.09296876 0.31868836 0.22558596] | [0.14691699 0.26875001 0.84836274 0.47890626] | 1H NMR | 500 MHz | CDCl3 | 8.27 (s, 1H), 7.36-7.22 (m, 9H), 7.17-7.11 (m, 1H), 7.09-7.03 (m, 2H), 6.77-6.71 (m, 2H), 6.43-6.25 (m, 1H), 5.79-5.73 (m, 1H) | null | [('s', [], '1H', 8.27, 8.27), ('m', [], '9H', 7.36, 7.22), ('m', [], '1H', 7.17, 7.11), ('m', [], '2H', 7.09, 7.03), ('m', [], '2H', 6.77, 6.71), ('m', [], '1H', 6.43, 6.25), ('m', [], '1H', 5.79, 5.73)] | 18 | 12 | 17 |
10.1039_d0ob00551g | C(C#N)(c1ccccc1)(c1ccc(O)cc1)c1ccc(-c2ccccc2)[nH]1 | 22 | 22 | [0.14967859 0.09296876 0.31868836 0.22558596] | [0.14691699 0.26875001 0.84836274 0.47890626] | 13C NMR | 126 MHz | CDCl3 | 155.9, 139.6, 134.0, 132.1, 131.5, 130.1, 129.7, 129.6, 129.2, 129.1, 129.0, 129.0, 128.9, 128.6, 128.1, 128.0, 126.9, 126.4, 124.1, 122.2, 115.8, 112.5, 106.3, 51.9 | null | [(155.9, None, None), (139.6, None, None), (134.0, None, None), (132.1, None, None), (131.5, None, None), (130.1, None, None), (129.7, None, None), (129.6, None, None), (129.2, None, None), (129.1, None, None), (129.0, None, None), (129.0, None, None), (128.9, None, None), (128.6, None, None), (128.1, None, None), (128... | 24 | 18 | 24 |
10.1039_d0ob00551g | Cc1ccc(C(C#N)(c2ccccc2)c2ccc(O)cc2)[nH]1 | 22 | 22 | [0.14995474 0.51289067 0.28168296 0.62070318] | [0.14691699 0.65859376 0.84836274 0.86796878] | 1H NMR | 500 MHz | CDCl3 | 7.77 (s, 1H), 7.40-7.32 (m, 3H), 7.31-7.26 (m, 2H), 7.19-7.06 (m, 2H), 6.86-6.72 (m, 2H), 5.87-5.74 (m, 1H), 5.65 (t, J = 3.0 Hz, 1H), 5.12 (s, 1H), 2.24 (s, 3H) | null | [('s', [], '1H', 7.77, 7.77), ('m', [], '3H', 7.4, 7.32), ('m', [], '2H', 7.31, 7.26), ('m', [], '2H', 7.19, 7.06), ('m', [], '2H', 6.86, 6.72), ('m', [], '1H', 5.87, 5.74), ('t', ['3.0Hz'], '1H', 5.65, 5.65), ('s', [], '1H', 5.12, 5.12), ('s', [], '3H', 2.24, 2.24)] | 16 | 10 | 16 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1c[nH]c2ccccc12 | 23 | 23 | [0.15078323 0.11933594 0.29438629 0.25488283] | [0.14802163 0.29726564 0.84946742 0.50664065] | 1H NMR | 400 MHz | DMSO-d6 | 11.26 (s, 1H), 9.68 (s, 1H), 7.48-7.36 (m, 4H), 7.31-7.26 (m, 2H), 7.15-7.10 (m, 1H), 7.06 (d, J = 8.7 Hz, 3H), 6.97-6.92 (m, 1H), 6.82-6.76 (m, 2H), 6.51 (d, J = 2.6 Hz, 1H) | null | [('s', [], '1H', 11.26, 11.26), ('s', [], '1H', 9.68, 9.68), ('m', [], '4H', 7.48, 7.36), ('m', [], '2H', 7.31, 7.26), ('m', [], '1H', 7.15, 7.1), ('d', ['8.7Hz'], '3H', 7.06, 7.06), ('m', [], '1H', 6.97, 6.92), ('m', [], '2H', 6.82, 6.76), ('d', ['2.6Hz'], '1H', 6.51, 6.51)] | 16 | 12 | 16 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1c[nH]c2ccccc12 | 23 | 23 | [0.15078323 0.11933594 0.29438629 0.25488283] | [0.14802163 0.29726564 0.84946742 0.50664065] | 13C NMR | 101 MHz | DMSO-d6 | 157.1, 140.1, 137.1, 129.7, 128.8, 128.8, 128.0, 127.5, 126.1, 124.7, 122.6, 121.8, 119.4, 119.3, 115.5, 114.5, 112.2, 50.1 | null | [(157.1, None, None), (140.1, None, None), (137.1, None, None), (129.7, None, None), (128.8, None, None), (128.8, None, None), (128.0, None, None), (127.5, None, None), (126.1, None, None), (124.7, None, None), (122.6, None, None), (121.8, None, None), (119.4, None, None), (119.3, None, None), (115.5, None, None), (114... | 22 | 18 | 18 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1 | 23 | 23 | [0.14967859 0.54140626 0.30349957 0.66640626] | [0.1474693 0.70546876 0.85222902 0.85859379] | 1H NMR | 500 MHz | CD3COCD3 | 8.67 (s, 2H), 7.47-7.35 (m, 3H), 7.28-7.18 (m, 2H), 7.07-6.98 (m, 4H), 6.90-6.85 (m, 4H) | null | [('s', [], '2H', 8.67, 8.67), ('m', [], '3H', 7.47, 7.35), ('m', [], '2H', 7.28, 7.18), ('m', [], '4H', 7.07, 6.98), ('m', [], '4H', 6.9, 6.85)] | 15 | 6 | 15 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1 | 23 | 23 | [0.14967859 0.54140626 0.30349957 0.66640626] | [0.1474693 0.70546876 0.85222902 0.85859379] | 13C NMR | 126 MHz | CD3COCD3 | 158.0, 157.9, 142.2, 132.3, 130.6, 129.4, 129.2, 128.7, 124.5, 116.2, 116.1, 56.8 | null | [(158.0, None, None), (157.9, None, None), (142.2, None, None), (132.3, None, None), (130.6, None, None), (129.4, None, None), (129.2, None, None), (128.7, None, None), (124.5, None, None), (116.2, None, None), (116.1, None, None), (56.8, None, None)] | 20 | 10 | 12 |
10.1039_d0ob00551g | Cc1cc(C(C#N)(c2ccccc2)c2ccc(O)cc2)cc(C)c1O | 24 | 24 | [0.14940243 0.08789063 0.28085448 0.23046877] | [0.14802163 0.24375002 0.84836274 0.45078127] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.30 (m, 3H), 7.25-7.17 (m, 2H), 7.07-6.99 (m, 2H), 6.84-6.75 (m, 4H), 4.92 (s, 1H), 2.18 (s, 6H) | null | [('m', [], '3H', 7.37, 7.3), ('m', [], '2H', 7.25, 7.17), ('m', [], '2H', 7.07, 6.99), ('m', [], '4H', 6.84, 6.75), ('s', [], '1H', 4.92, 4.92), ('s', [], '6H', 2.18, 2.18)] | 19 | 9 | 18 |
10.1039_d0ob00551g | Cc1cc(C(C#N)(c2ccccc2)c2ccc(O)cc2)cc(C)c1O | 24 | 24 | [0.14940243 0.08789063 0.28085448 0.23046877] | [0.14802163 0.24375002 0.84836274 0.45078127] | 13C NMR | 126 MHz | CDCl3 | 155.6, 152.1, 140.9, 132.6, 131.8, 130.3, 129.0, 128.8, 128.7, 128.1, 124.2, 123.5, 115.6, 56.3, 16.3 | null | [(155.6, None, None), (152.1, None, None), (140.9, None, None), (132.6, None, None), (131.8, None, None), (130.3, None, None), (129.0, None, None), (128.8, None, None), (128.7, None, None), (128.1, None, None), (124.2, None, None), (123.5, None, None), (115.6, None, None), (56.3, None, None), (16.3, None, None)] | 22 | 15 | 15 |
10.1039_d0ob00551g | CC(C)c1cc(O)ccc1C(C#N)(c1ccccc1)c1ccc(O)cc1 | 24 | 24 | [0.14967859 0.45703129 0.305985 0.58359377] | [0.14802163 0.59921877 0.84836274 0.83125004] | 1H NMR | 500 MHz | CD3COCD3 | 8.64 (s, 1H), 8.56 (s, 1H), 7.43-7.34 (m, 3H), 7.26-7.19 (m, 2H), 7.06-6.99 (m, 3H), 6.89-6.83 (m, 3H), 6.77 (dd, J = 8.4, 2.5 Hz, 1H), 3.34-3.23 (m, 1H), 1.14 (d, J = 6.9 Hz, 3H), 1.13 (d, J = 6.9 Hz, 3H) | null | [('s', [], '1H', 8.64, 8.64), ('s', [], '1H', 8.56, 8.56), ('m', [], '3H', 7.43, 7.34), ('m', [], '2H', 7.26, 7.19), ('m', [], '3H', 7.06, 6.99), ('m', [], '3H', 6.89, 6.83), ('dd', ['8.4Hz', '2.5Hz'], '1H', 6.77, 6.77), ('m', [], '1H', 3.34, 3.23), ('d', ['6.9Hz'], '3H', 1.14, 1.14), ('d', ['6.9Hz'], '3H', 1.13, 1.13)... | 21 | 12 | 21 |
10.1039_d0ob00551g | CC(C)c1cc(O)ccc1C(C#N)(c1ccccc1)c1ccc(O)cc1 | 24 | 24 | [0.14967859 0.45703129 0.305985 0.58359377] | [0.14802163 0.59921877 0.84836274 0.83125004] | 13C NMR | 126 MHz | CD3COCD3 | 157.9, 154.9, 142.3, 135.6, 132.5, 132.3, 130.6, 129.3, 129.2, 128.6, 127.6, 127.4, 124.5, 116.1, 115.7, 57.0, 27.7, 22.5 | null | [(157.9, None, None), (154.9, None, None), (142.3, None, None), (135.6, None, None), (132.5, None, None), (132.3, None, None), (130.6, None, None), (129.3, None, None), (129.2, None, None), (128.6, None, None), (127.6, None, None), (127.4, None, None), (124.5, None, None), (116.1, None, None), (115.7, None, None), (57.... | 23 | 18 | 18 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)c2ccccc12 | 25 | 25 | [0.14995474 0.08774414 0.30432805 0.23183595] | [0.14802163 0.26757814 0.84836274 0.50664065] | 1H NMR | 500 MHz | CD3COCD3 | 9.44 (s, 1H), 8.68 (s, 1H), 8.36 (dd, J = 8.4, 0.7 Hz, 1H), 7.89 (d, J = 8.7 Hz, 1H), 7.51-7.37 (m, 5H), 7.28 (d, J = 7.1 Hz, 2H), 7.08 (d, J = 8.6 Hz, 2H), 6.89 (d, J = 8.9 Hz, 2H), 6.79 (d, J = 8.1 Hz, 1H), 6.51 (d, J = 8.1 Hz, 1H) | null | [('s', [], '1H', 9.44, 9.44), ('s', [], '1H', 8.68, 8.68), ('dd', ['8.4Hz', '0.7Hz'], '1H', 8.36, 8.36), ('d', ['8.7Hz'], '1H', 7.89, 7.89), ('m', [], '5H', 7.51, 7.37), ('d', ['7.1Hz'], '2H', 7.28, 7.28), ('d', ['8.6Hz'], '2H', 7.08, 7.08), ('d', ['8.9Hz'], '2H', 6.89, 6.89), ('d', ['8.1Hz'], '1H', 6.79, 6.79), ('d', ... | 17 | 13 | 17 |
10.1039_d0ob00551g | C(#N)C(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)c2ccccc12 | 25 | 25 | [0.14995474 0.08774414 0.30432805 0.23183595] | [0.14802163 0.26757814 0.84836274 0.50664065] | 13C NMR | 126 MHz | CD3COCD3 | 158.1, 155.1, 141.9, 132.5, 132.0, 130.8, 130.2, 129.7, 129.4, 128.8, 127.7, 127.0, 126.9, 125.5, 124.1, 123.8, 116.4, 107.4, 62.8, 56.0 | null | [(158.1, None, None), (155.1, None, None), (141.9, None, None), (132.5, None, None), (132.0, None, None), (130.8, None, None), (130.2, None, None), (129.7, None, None), (129.4, None, None), (128.8, None, None), (127.7, None, None), (127.0, None, None), (126.9, None, None), (125.5, None, None), (124.1, None, None), (123... | 24 | 20 | 20 |
10.1039_d0ob00551g | CN(C)c1ccc(C(C#N)(c2ccccc2)c2ccc(O)cc2)cc1 | 25 | 25 | [0.14995474 0.5183594 0.31620293 0.65195318] | [0.14691699 0.69453129 0.84836274 0.87734376] | 1H NMR | 500 MHz | CD3COCD3 | 8.62 (s, 1H), 7.44-7.34 (m, 3H), 7.25-7.17 (m, 2H), 7.03-6.95 (m, 4H), 6.88-6.83 (m, 2H), 6.76-6.72 (m, 2H), 2.95 (s, 6H) | null | [('s', [], '1H', 8.62, 8.62), ('m', [], '3H', 7.44, 7.34), ('m', [], '2H', 7.25, 7.17), ('m', [], '4H', 7.03, 6.95), ('m', [], '2H', 6.88, 6.83), ('m', [], '2H', 6.76, 6.72), ('s', [], '6H', 2.95, 2.95)] | 20 | 9 | 20 |
10.1039_d0ob00551g | CN(C)c1ccc(C(C#N)(c2ccccc2)c2ccc(O)cc2)cc1 | 25 | 25 | [0.14995474 0.5183594 0.31620293 0.65195318] | [0.14691699 0.69453129 0.84836274 0.87734376] | 13C NMR | 126 MHz | CD3COCD3 | 158.0, 151.1, 142.6, 132.8, 130.7, 130.0, 129.4, 129.3, 128.7, 128.6, 124.7, 116.2, 112.9, 56.8, 40.4 | null | [(158.0, None, None), (151.1, None, None), (142.6, None, None), (132.8, None, None), (130.7, None, None), (130.0, None, None), (129.4, None, None), (129.3, None, None), (128.7, None, None), (128.6, None, None), (124.7, None, None), (116.2, None, None), (112.9, None, None), (56.8, None, None), (40.4, None, None)] | 22 | 15 | 15 |
10.1039_d0ob00551g | C(C#N)(c1ccccc1)(c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1 | 26 | 26 | [0.14995474 0.09101563 0.28913927 0.26406251] | [0.14636467 0.30683594 0.84836274 0.51640628] | 1H NMR | 500 MHz | CDCl3 | 7.36-7.31 (m, 3H), 7.24-7.20 (m, 2H), 7.09 (d, J = 8.8 Hz, 2H), 7.05-7.01 (m, 2H), 6.88 (d, J = 7.9 Hz, 2H), 6.79-6.75 (m, 2H), 6.06 (s, 1H), 3.91-3.84 (m, 4H), 3.23-3.15 (m, 4H) | null | [('m', [], '3H', 7.36, 7.31), ('m', [], '2H', 7.24, 7.2), ('d', ['8.8Hz'], '2H', 7.09, 7.09), ('m', [], '2H', 7.05, 7.01), ('d', ['7.9Hz'], '2H', 6.88, 6.88), ('m', [], '2H', 6.79, 6.75), ('s', [], '1H', 6.06, 6.06), ('m', [], '4H', 3.91, 3.84), ('m', [], '4H', 3.23, 3.15)] | 22 | 10 | 22 |
10.1039_d0ob00551g | C(C#N)(c1ccccc1)(c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1 | 26 | 26 | [0.14995474 0.09101563 0.28913927 0.26406251] | [0.14636467 0.30683594 0.84836274 0.51640628] | 13C NMR | 126 MHz | CD3COCD3 | 158.1, 151.9, 142.3, 132.4, 131.7, 130.6, 130.1, 129.5, 129.3, 128.8, 124.5, 116.2, 116.1, 115.7, 67.2, 62.8, 56.8, 49.2 | null | [(158.1, None, None), (151.9, None, None), (142.3, None, None), (132.4, None, None), (131.7, None, None), (130.6, None, None), (130.1, None, None), (129.5, None, None), (129.3, None, None), (128.8, None, None), (124.5, None, None), (116.2, None, None), (116.1, None, None), (115.7, None, None), (67.2, None, None), (62.8... | 24 | 16 | 18 |
10.1039_d0ob00551g | COc1ccc(C(C#N)(c2ccccc2)c2ccc(O)cc2)cc1 | 26 | 26 | [0.1502309 0.52421878 0.31426979 0.64765629] | [0.1474693 0.68671879 0.84836274 0.86796878] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.31 (m, 3H), 7.24-7.19 (m, 2H), 7.13-7.09 (m, 2H), 7.07-7.02 (m, 2H), 6.89-6.84 (m, 2H), 6.82-6.78 (m, 2H), 3.81 (s, 3H) | null | [('m', [], '3H', 7.37, 7.31), ('m', [], '2H', 7.24, 7.19), ('m', [], '2H', 7.13, 7.09), ('m', [], '2H', 7.07, 7.02), ('m', [], '2H', 6.89, 6.84), ('m', [], '2H', 6.82, 6.78), ('s', [], '3H', 3.81, 3.81)] | 17 | 9 | 16 |
10.1039_d0ob00551g | COc1ccc(C(C#N)(c2ccccc2)c2ccc(O)cc2)cc1 | 26 | 26 | [0.1502309 0.52421878 0.31426979 0.64765629] | [0.1474693 0.68671879 0.84836274 0.86796878] | 13C NMR | 126 MHz | CDCl3 | 159.4, 155.7, 140.8, 132.7, 132.6, 130.3, 130.1, 128.8, 128.2, 124.0, 115.6, 114.12, 56.31, 55.6 | null | [(159.4, None, None), (155.7, None, None), (140.8, None, None), (132.7, None, None), (132.6, None, None), (130.3, None, None), (130.1, None, None), (128.8, None, None), (128.2, None, None), (124.0, None, None), (115.6, None, None), (114.12, None, None), (56.31, None, None), (55.6, None, None)] | 21 | 15 | 14 |
10.1039_d0ob00551g | COc1ccc(C(C#N)(c2ccccc2)c2ccc(O)cc2)c(OC)c1 | 27 | 27 | [0.14967859 0.08730469 0.31592676 0.21308594] | [0.14802163 0.25039064 0.84946742 0.4605469 ] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.29 (m, 3H), 7.23-7.15 (m, 2H), 7.08-7.00 (m, 2H), 6.82-6.76 (m, 2H), 6.52 (d, J = 2.3 Hz, 1H), 6.42-6.29 (m, 2H), 5.44 (s, 1H), 3.80 (s, 3H), 3.67 (s, 3H) | null | [('m', [], '3H', 7.37, 7.29), ('m', [], '2H', 7.23, 7.15), ('m', [], '2H', 7.08, 7.0), ('m', [], '2H', 6.82, 6.76), ('d', ['2.3Hz'], '1H', 6.52, 6.52), ('m', [], '2H', 6.42, 6.29), ('s', [], '1H', 5.44, 5.44), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 3.67, 3.67)] | 19 | 11 | 19 |
10.1039_d0ob00551g | COc1ccc(C(C#N)(c2ccccc2)c2ccc(O)cc2)c(OC)c1 | 27 | 27 | [0.14967859 0.08730469 0.31592676 0.21308594] | [0.14802163 0.25039064 0.84946742 0.4605469 ] | 13C NMR | 126 MHz | CDCl3 | 161.4, 158.5, 155.7, 140.4, 131.8, 130.9, 129.9, 128.6, 128.4, 127.8, 123.3, 121.5, 115.6, 104.2, 100.0, 55.9, 55.6, 53.1 | null | [(161.4, None, None), (158.5, None, None), (155.7, None, None), (140.4, None, None), (131.8, None, None), (130.9, None, None), (129.9, None, None), (128.6, None, None), (128.4, None, None), (127.8, None, None), (123.3, None, None), (121.5, None, None), (115.6, None, None), (104.2, None, None), (100.0, None, None), (55.... | 22 | 18 | 18 |
10.1039_d0ob00551g | C(C(N)=O)(c1ccccc1)(c1ccc(O)cc1)c1ccco1 | 28 | 28 | [0.65946949 0.3203125 0.79865399 0.43906252] | [0.1474693 0.49218754 0.85278131 0.78281256] | 1H NMR | 500 MHz | CD3COCD3 | 8.39 (s, 1H), 7.70-7.56 (m, 1H), 7.35-7.27 (m, 3H), 7.20-7.15 (m, 2H), 7.02-6.96 (m, 2H), 6.86-6.73 (m, 3H), 6.50 (s, 1H), 6.46-6.39 (m, 1H), 6.01 (dd, J = 3.3, 0.7 Hz, 1H) | null | [('s', [], '1H', 8.39, 8.39), ('m', [], '1H', 7.7, 7.56), ('m', [], '3H', 7.35, 7.27), ('m', [], '2H', 7.2, 7.15), ('m', [], '2H', 7.02, 6.96), ('m', [], '3H', 6.86, 6.73), ('s', [], '1H', 6.5, 6.5), ('m', [], '1H', 6.46, 6.39), ('dd', ['3.3Hz', '0.7Hz'], '1H', 6.01, 6.01)] | 15 | 10 | 15 |
10.1039_d0ob00551g | C(C(N)=O)(c1ccccc1)(c1ccc(O)cc1)c1ccco1 | 28 | 28 | [0.65946949 0.3203125 0.79865399 0.43906252] | [0.1474693 0.49218754 0.85278131 0.78281256] | 13C NMR | 126 MHz | CD3COCD3 | 173.0, 156.4, 156.4, 142.9, 142.6, 133.1, 130.5, 129.4, 127.6, 126.9, 114.5, 111.5, 110.2, 62.8 | null | [(173.0, None, None), (156.4, None, None), (156.4, None, None), (142.9, None, None), (142.6, None, None), (133.1, None, None), (130.5, None, None), (129.4, None, None), (127.6, None, None), (126.9, None, None), (114.5, None, None), (111.5, None, None), (110.2, None, None), (62.8, None, None)] | 18 | 14 | 14 |
10.1039_d0ob00551g | COc1ccc(C(C=O)(c2ccccc2)c2ccco2)cc1 | 29 | 29 | [0.67272519 0.09101563 0.79313079 0.20664063] | [0.14691699 0.26972657 0.84946742 0.83984382] | 1H NMR | 500 MHz | CDCl3 | 10.15 (s, 1H), 7.54-7.48 (m, 1H), 7.38-7.33 (m, 3H), 7.06-7.03 (m, 2H), 6.97-6.94 (m, 2H), 6.91-6.87 (m, 2H), 6.40-6.36 (m, 1H), 6.06 (dd, J = 3.3, 0.8 Hz, 1H), 3.81 (s, 3H) | null | [('s', [], '1H', 10.15, 10.15), ('m', [], '1H', 7.54, 7.48), ('m', [], '3H', 7.38, 7.33), ('m', [], '2H', 7.06, 7.03), ('m', [], '2H', 6.97, 6.94), ('m', [], '2H', 6.91, 6.87), ('m', [], '1H', 6.4, 6.36), ('dd', ['3.3Hz', '0.8Hz'], '1H', 6.06, 6.06), ('s', [], '3H', 3.81, 3.81)] | 16 | 10 | 16 |
10.1039_d0ob00551g | COc1ccc(C(C=O)(c2ccccc2)c2ccco2)cc1 | 29 | 29 | [0.67272519 0.09101563 0.79313079 0.20664063] | [0.14691699 0.26972657 0.84946742 0.83984382] | 13C NMR | 126 MHz | CDCl3 | 195.9, 159.1, 153.7, 143.0, 138.7, 130.8, 130.3, 129.6, 128.5, 127.8, 113.9, 111.3, 110.2, 66.0, 55.3 | null | [(195.9, None, None), (159.1, None, None), (153.7, None, None), (143.0, None, None), (138.7, None, None), (130.8, None, None), (130.3, None, None), (129.6, None, None), (128.5, None, None), (127.8, None, None), (113.9, None, None), (111.3, None, None), (110.2, None, None), (66.0, None, None), (55.3, None, None)] | 19 | 15 | 15 |
10.1039_d0ob00551g | COc1ccc(C(c2ccccc2)(c2nc(N)nc(N)n2)c2ccco2)cc1 | 30 | 30 | [0.60810377 0.08759766 0.84449651 0.18232423] | [0.1474693 0.20312502 0.85001971 0.85937507] | 1H NMR | 400 MHz | CDCl3 | 7.40 (d, J = 0.8 Hz, 1H), 7.31-7.19 (m, 3H), 7.13-7.05 (m, 2H), 7.01 (d, J = 8.9 Hz, 2H), 6.77 (d, J = 8.9 Hz, 2H), 6.31 (dd, J = 3.1, 1.8 Hz, 1H), 6.21 (d, J = 3.2 Hz, 1H), 5.91 (brs, 2H), 4.93 (brs, 2H), 3.75 (s, 3H) | null | [('d', ['0.8Hz'], '1H', 7.4, 7.4), ('m', [], '3H', 7.31, 7.19), ('m', [], '2H', 7.13, 7.05), ('d', ['8.9Hz'], '2H', 7.01, 7.01), ('d', ['8.9Hz'], '2H', 6.77, 6.77), ('dd', ['3.1Hz', '1.8Hz'], '1H', 6.31, 6.31), ('d', ['3.2Hz'], '1H', 6.21, 6.21), ('brs', [], '2H', 5.91, 5.91), ('brs', [], '2H', 4.93, 4.93), ('s', [], '... | 19 | 10 | 19 |
10.1021_acs.orglett.6b03645 | Fc1ccc(Nc2nnc3ccccn23)cc1 | 1 | 1 | [0.15392924 0.37949221 0.31619946 0.45312504] | [0.14963236 0.37382816 0.84724267 0.69960939] | 13C NMR | 100 MHz | DMSO-d6 | 157.9, 155.5, 146.29, 144.6, 137.8, 126.7, 122.7, 117.9 (d), 115.6(t), 112.4 | null | [(157.9, None, None), (155.5, None, None), (146.29, None, None), (144.6, None, None), (137.8, None, None), (126.7, None, None), (122.7, None, None), (117.9, None, None), (115.6, None, None), (112.4, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.6b03645 | Fc1ccc(Nc2nnc3ccccn23)cc1 | 1 | 1 | [0.15392924 0.37949221 0.31619946 0.45312504] | [0.14963236 0.37382816 0.84724267 0.69960939] | 19F NMR | 376 MHz | DMSO-d6 | -123.35 | null | [(-123.35, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.6b03645 | Fc1ccc(Nc2nnc3ccccn23)c(F)c1 | 1 | 2 | [0.1612592 0.76367195 0.32201288 0.85156258] | [0.15013787 0.0881836 0.8462317 0.34140627] | 1H NMR | 400 MHz | DMSO-d6 | 8.90 (s, 1H), 8.30 (d, J=7.0 Hz, 1H), 7.70 (dd, J=9.3, 6.0 Hz, 1H), 7.63 (d, J=9.4 Hz, 1H), 7.34 (ddd, J=11.7, 8.9, 2.8 Hz, 1H), 7.27 (dd, J=9.3, 6.5 Hz, 1H), 7.04 (ddd, J=9.0, 2.9, 1.5 Hz, 1H), 6.90 (dd, J=7.0, 6.5 Hz, 1H) | null | [('s', [], '1H', 8.9, 8.9), ('d', ['7.0Hz'], '1H', 8.3, 8.3), ('dd', ['9.3Hz', '6.0Hz'], '1H', 7.7, 7.7), ('d', ['9.4Hz'], '1H', 7.63, 7.63), ('ddd', ['11.7Hz', '8.9Hz', '2.8Hz'], '1H', 7.34, 7.34), ('dd', ['9.3Hz', '6.5Hz'], '1H', 7.27, 7.27), ('ddd', ['9.0Hz', '2.9Hz', '1.5Hz'], '1H', 7.04, 7.04), ('dd', ['7.0Hz', '6... | 8 | 8 | 8 |
10.1021_acs.orglett.6b03645 | FC(F)(F)c1ccc(Nc2nnc3ccccn23)cc1 | 2 | 2 | [0.16176472 0.44062501 0.33667281 0.51406252] | [0.14912685 0.42656253 0.84724267 0.82578131] | 13C NMR | 150 MHz | DMSO-d6 | 146.5, 145.0, 143.4, 126.9, 126.3 (q, JCF= 3.7 Hz), 124.7(q, JCF= 270 Hz), 122.7, 120.3 (q, JCF= 32 Hz), 115.8, 115.5, 112.6 | null | [(146.5, None, None), (145.0, None, None), (143.4, None, None), (126.9, None, None), (126.3, 'q', 3.7), (124.7, 'q', 270.0), (122.7, None, None), (120.3, 'q', 32.0), (115.8, None, None), (115.5, None, None), (112.6, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.6b03645 | FC(F)(F)c1ccc(Nc2nnc3ccccn23)cc1 | 2 | 2 | [0.16176472 0.44062501 0.33667281 0.51406252] | [0.14912685 0.42656253 0.84724267 0.82578131] | 19F NMR | 376 MHz | DMSO-d6 | -59.7 | null | [(-59.7, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.6b03645 | FC(F)(F)c1cc(Nc2nnc3ccccn23)cc(C(F)(F)F)c1 | 3 | 3 | [0.16100644 0.16279298 0.32378218 0.25820314] | [0.36270683 0.15234376 0.8462317 0.28515627] | 1H NMR | 400 MHz | DMSO-d6 | 10.13 (s, 1H), 8.38 (t, J = 6.86 Hz, 1H), 8.31 (s, 2H), 7.67 (d, J = 9.4 Hz, 1H), 7.59 (s, 1H), 7.33-7.29 (m, 1H), 6.98 (t, J = 6.4 Hz, 1H) | null | [('s', [], '1H', 10.13, 10.13), ('t', ['6.86Hz'], '1H', 8.38, 8.38), ('s', [], '2H', 8.31, 8.31), ('d', ['9.4Hz'], '1H', 7.67, 7.67), ('s', [], '1H', 7.59, 7.59), ('m', [], '1H', 7.33, 7.29), ('t', ['6.4Hz'], '1H', 6.98, 6.98)] | 8 | 7 | 8 |
10.1021_acs.orglett.6b03645 | FC(F)(F)c1cc(Nc2nnc3ccccn23)cc(C(F)(F)F)c1 | 3 | 3 | [0.16100644 0.16279298 0.32378218 0.25820314] | [0.36270683 0.15234376 0.8462317 0.28515627] | 13C NMR | 100 MHz | DMSO-d6 | 146.5, 146.4, 143.0, 131.0(q, JCF= 32 Hz), 127.2, 123.5 (q, JCF= 273 Hz), 122.6 , 115.9, 115.6, 113.0, 112.9 | null | [(146.5, None, None), (146.4, None, None), (143.0, None, None), (131.0, 'q', 32.0), (127.2, None, None), (123.5, 'q', 273.0), (122.6, None, None), (115.9, None, None), (115.6, None, None), (113.0, None, None), (112.9, None, None)] | 14 | 11 | 11 |
10.1021_acs.orglett.6b03645 | FC(F)(F)c1cc(Nc2nnc3ccccn23)cc(C(F)(F)F)c1 | 3 | 3 | [0.16100644 0.16279298 0.32378218 0.25820314] | [0.36270683 0.15234376 0.8462317 0.28515627] | 19F NMR | 376 MHz | DMSO-d6 | -61.64 | null | [(-61.64, None, None)] | 6 | 1 | 1 |
10.1021_acs.orglett.6b03645 | c1ccc(Nc2nnc3ccccn23)cc1 | 3 | 3 | [0.16757813 0.59765629 0.30280334 0.6710938 ] | [0.33465075 0.58203129 0.84724267 0.69296881] | 13C NMR | 100 MHz | DMSO-d6 | 146.3, 144.4, 141.5, 129.0, 126.6, 122.7, 120.5, 116.2, 115.6, 112.4 | null | [(146.3, None, None), (144.4, None, None), (141.5, None, None), (129.0, None, None), (126.6, None, None), (122.7, None, None), (120.5, None, None), (116.2, None, None), (115.6, None, None), (112.4, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.6b03645 | Cc1ccc(Nc2nnc3ccccn23)cc1 | 4 | 4 | [0.16328126 0.13125001 0.31948531 0.2046875 ] | [0.34223347 0.12070313 0.8477482 0.23164063] | 13C NMR | 100 MHz | DMSO-d6 | 146.2, 144.6, 138.9, 129.4, 129.2, 126.5, 122.7, 116.4, 115.6, 112.2, 20.3 | null | [(146.2, None, None), (144.6, None, None), (138.9, None, None), (129.4, None, None), (129.2, None, None), (126.5, None, None), (122.7, None, None), (116.4, None, None), (115.6, None, None), (112.2, None, None), (20.3, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.6b03645 | c1([N+](=O)[O-])ccc(Nc2nnc3cccc(Cl)n23)cc1 | 5 | 5 | [0.16757813 0.14726564 0.34198073 0.23164063] | [0.37433365 0.12109376 0.84724267 0.25585939] | 1H NMR | 600 MHz | DMSO-d6 | 9.60 (s, 1H), 8.09 (d, J = 8 Hz, 2H), 7.70 (d, J = 12 Hz, 1H), 7.37 (t, J = 8 Hz, 1H), 7.10 (d, J = 4 Hz, 1H), 6.88 (d, J = 8 Hz, 2H) | null | [('s', [], '1H', 9.6, 9.6), ('d', ['8Hz'], '2H', 8.09, 8.09), ('d', ['12Hz'], '1H', 7.7, 7.7), ('t', ['8Hz'], '1H', 7.37, 7.37), ('d', ['4Hz'], '1H', 7.1, 7.1), ('d', ['8Hz'], '2H', 6.88, 6.88)] | 8 | 6 | 8 |
10.1021_acs.orglett.6b03645 | c1([N+](=O)[O-])ccc(Nc2nnc3cccc(Cl)n23)cc1 | 5 | 5 | [0.16757813 0.14726564 0.34198073 0.23164063] | [0.37433365 0.12109376 0.84724267 0.25585939] | 13C NMR | 100 MHz | DMSO-d6 | 159.2, 156.6, 148.8, 148.1, 140.5, 137.1, 125.0, 115.5, 109.7, 103.8 | null | [(159.2, None, None), (156.6, None, None), (148.8, None, None), (148.1, None, None), (140.5, None, None), (137.1, None, None), (125.0, None, None), (115.5, None, None), (109.7, None, None), (103.8, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.6b03645 | Fc1ccc(Nc2nnc3cccc(Cl)n23)cc1 | 5 | 5 | [0.17162226 0.6117188 0.3273208 0.68203127] | [0.3568934 0.59843753 0.84522063 0.7101563 ] | 13C NMR | 100 MHz | DMSO-d6 | 157.5, 155.2, 150.0, 144.0, 141.1, 128.1, 124.2, 116.5(d, JCF= 8Hz), 115.6(d, JCF= 22Hz), 115.0 (d, JCF= 18Hz) | null | [(157.5, None, None), (155.2, None, None), (150.0, None, None), (144.0, None, None), (141.1, None, None), (128.1, None, None), (124.2, None, None), (116.5, 'd', 8.0), (115.6, 'd', 22.0), (115.0, 'd', 18.0)] | 12 | 10 | 10 |
10.1021_acs.orglett.6b03645 | Fc1ccc(Nc2nnc3cccc(Cl)n23)cc1 | 5 | 5 | [0.17162226 0.6117188 0.3273208 0.68203127] | [0.3568934 0.59843753 0.84522063 0.7101563 ] | 19F NMR | 376 MHz | DMSO-d6 | -125.2 | null | [(-125.2, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.6b03645 | FC(F)(F)c1cc(Nc2nnc3ccc4ccccc4n23)cc(C(F)(F)F)c1 | 7 | 7 | [0.17288604 0.42031252 0.34829966 0.52656255] | [0.3793888 0.40976565 0.8462317 0.54257815] | 1H NMR | 400 MHz | DMSO-d6 | 9.81 (s, 1H), 8.63 (d, J = 8.5 Hz, 1H), 8.00 (d, J = 7.7 Hz, 1H), 7.85-7.69 (m, 4H), 7.67-7.56 (m, 2H), 7.54 (s, 1H) | null | [('s', [], '1H', 9.81, 9.81), ('d', ['8.5Hz'], '1H', 8.63, 8.63), ('d', ['7.7Hz'], '1H', 8.0, 8.0), ('m', [], '4H', 7.85, 7.69), ('m', [], '2H', 7.67, 7.56), ('s', [], '1H', 7.54, 7.54)] | 10 | 9 | 10 |
10.1021_acs.orglett.6b03645 | FC(F)(F)c1cc(Nc2nnc3ccc4ccccc4n23)cc(C(F)(F)F)c1 | 7 | 7 | [0.17288604 0.42031252 0.34829966 0.52656255] | [0.3793888 0.40976565 0.8462317 0.54257815] | 13C NMR | 101 MHz | DMSO-d6 | 147.8, 145.7, 145.4, 131.4, 131.1 (q, JCF= 33 Hz), 129.6, 129.5, 129.1, 126.2, 124.2, 123.4 (q, JCF= 273 Hz), 116.4, 116.0, 114.9, 112.8 | null | [(147.8, None, None), (145.7, None, None), (145.4, None, None), (131.4, None, None), (131.1, 'q', 33.0), (129.6, None, None), (129.5, None, None), (129.1, None, None), (126.2, None, None), (124.2, None, None), (123.4, 'q', 273.0), (116.4, None, None), (116.0, None, None), (114.9, None, None), (112.8, None, None)] | 18 | 15 | 15 |
10.1021_acs.orglett.6b03645 | Fc1ccc(NC(=S)NNc2cccc(Cl)n2)cc1 | 8 | 8 | [0.15923714 0.24375002 0.35638789 0.33046877] | [0.38393843 0.23320314 0.84724267 0.3433594 ] | 1H NMR | 400 MHz | DMSO-d6 | 9.93 (s, 1H), 9.84 (s, 1H), 8.96 (s, 1H), 7.66 (t, J = 7.9 Hz, 1H), 7.46 (d, J = 8.9 Hz, 2H), 7.13 (dd, J = 8.8, 4.9 Hz, 2H), 6.86 (d, J = 7.4 Hz, 1H), 6.55 (d, J = 7.9 Hz, 1H) | null | [('s', [], '1H', 9.93, 9.93), ('s', [], '1H', 9.84, 9.84), ('s', [], '1H', 8.96, 8.96), ('t', ['7.9Hz'], '1H', 7.66, 7.66), ('d', ['8.9Hz'], '2H', 7.46, 7.46), ('dd', ['8.8Hz', '4.9Hz'], '2H', 7.13, 7.13), ('d', ['7.4Hz'], '1H', 6.86, 6.86), ('d', ['7.9Hz'], '1H', 6.55, 6.55)] | 10 | 8 | 10 |
10.1021_acs.orglett.6b03645 | Fc1ccc(NC(=S)NNc2cccc(Cl)n2)cc1 | 8 | 8 | [0.15923714 0.24375002 0.35638789 0.33046877] | [0.38393843 0.23320314 0.84724267 0.3433594 ] | 13C NMR | 101 MHz | DMSO-d6 | 181.5, 160.6, 159.6, 158.2, 148.3, 141.0, 135.5, 127.7, 114.4, 105.3 | null | [(181.5, None, None), (160.6, None, None), (159.6, None, None), (158.2, None, None), (148.3, None, None), (141.0, None, None), (135.5, None, None), (127.7, None, None), (114.4, None, None), (105.3, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.6b03645 | FC(F)(F)c1ccc(NC(=S)NNc2cccc(Cl)n2)cc1 | 8 | 8 | [0.17364431 0.66562506 0.38444394 0.75156256] | [0.41957721 0.6476563 0.84724267 0.7570313 ] | 1H NMR | 400 MHz | DMSO-d6 | 10.14 (s, 1H), 10.00 (s, 1H), 8.98 (s, 1H), 7.80 (d, J = 8.1 Hz, 2H), 7.64 (m, 3H), 6.86 (d, J = 6.6 Hz, 1H), 6.55 (d, J = 8.1 Hz, 1H) | null | [('s', [], '1H', 10.14, 10.14), ('s', [], '1H', 10.0, 10.0), ('s', [], '1H', 8.98, 8.98), ('d', ['8.1Hz'], '2H', 7.8, 7.8), ('m', [], '3H', 7.64, 7.64), ('d', ['6.6Hz'], '1H', 6.86, 6.86), ('d', ['8.1Hz'], '1H', 6.55, 6.55)] | 10 | 8 | 10 |
10.1021_acs.orglett.6b03645 | FC(F)(F)c1ccc(NC(=S)NNc2cccc(Cl)n2)cc1 | 8 | 8 | [0.17364431 0.66562506 0.38444394 0.75156256] | [0.41957721 0.6476563 0.84724267 0.7570313 ] | 13C NMR | 100 MHz | DMSO-d6 | 181.2, 159.5, 148.3, 143.0, 141.1, 131.1, 125.2 (q, JCF= 35Hz), 115.9, 114.7, 105.5, 79.2 | null | [(181.2, None, None), (159.5, None, None), (148.3, None, None), (143.0, None, None), (141.1, None, None), (131.1, None, None), (125.2, 'q', 35.0), (115.9, None, None), (114.7, None, None), (105.5, None, None), (79.2, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.6b03645 | FC(F)(F)c1ccc(NC(=S)NNc2cccc(Cl)n2)cc1 | 8 | 8 | [0.17364431 0.66562506 0.38444394 0.75156256] | [0.41957721 0.6476563 0.84724267 0.7570313 ] | 19F NMR | 376 MHz | DMSO-d6 | -60.45 | null | [(-60.45, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.6b03645 | Cc1cccc(C)c1NC(=S)NNc1cccc(Cl)n1 | 9 | 9 | [0.16277575 0.32031252 0.33869488 0.40468752] | [0.37837778 0.30898439 0.84724267 0.41835939] | 1H NMR | 400 MHz | DMSO-d6 | 9.68 (s, 1H), 9.49 (s, 1H), 9.04 (s, 1H), 7.67 (t, J = 7.9 Hz, 1H), 7.11-6.94 (m, 3H), 6.84 (d, J = 7.5 Hz, 1H), 6.59 (d, J = 8.2 Hz, 1H), 2.12 (s, 6H) | null | [('s', [], '1H', 9.68, 9.68), ('s', [], '1H', 9.49, 9.49), ('s', [], '1H', 9.04, 9.04), ('t', ['7.9Hz'], '1H', 7.67, 7.67), ('m', [], '3H', 7.11, 6.94), ('d', ['7.5Hz'], '1H', 6.84, 6.84), ('d', ['8.2Hz'], '1H', 6.59, 6.59), ('s', [], '6H', 2.12, 2.12)] | 15 | 9 | 15 |
10.1021_acs.orglett.6b03645 | [N+](=O)([O-])c1ccc(NC(=S)[N-]Nc2cccc(Cl)n2)cc1 | 9 | 10 | [0.17099036 0.78750002 0.3841912 0.85468755] | [0.15013787 0.08789063 0.84673713 0.34062503] | 1H NMR | 600 MHz | DMSO-d6 | 9.26 (s, 1H), 8.82 (s, 1H), 8.03 (d, J = 9.2 Hz, 2H), 7.84 (d, J = 9.2 Hz, 2H), 7.47 (t, J = 8 Hz, 1H), 6.71 (d, J = 8 Hz, 1H), 6.44 (d, J = 8 Hz, 1H) | null | [('s', [], '1H', 9.26, 9.26), ('s', [], '1H', 8.82, 8.82), ('d', ['9.2Hz'], '2H', 8.03, 8.03), ('d', ['9.2Hz'], '2H', 7.84, 7.84), ('t', ['8Hz'], '1H', 7.47, 7.47), ('d', ['8Hz'], '1H', 6.71, 6.71), ('d', ['8Hz'], '1H', 6.44, 6.44)] | 9 | 7 | 9 |
10.1039_d0cc06468h | CC1C(CCC(N(CC)CC)=S)=CC=CC=1 | 8 | 8 | [0.15078323 0.23632814 0.31040356 0.29726564] | [0.14857395 0.30703126 0.84560114 0.33906251] | 1H NMR | 400 MHz | CDCl3 | 7.18-7.11 (m, 4H), 4.00 (q, J = 7.1 Hz, 2H), 3.42 (q, J = 7.2 Hz, 2H), 3.15-3.11 (m, 2H), 2.99-2.95 (m, 2H), 2.37 (s, 3H), 1.27 (t, J = 7.1 Hz, 3H), 1.21 (t, J = 7.2 Hz, 3H) | null | [('m', [], '4H', 7.18, 7.11), ('q', ['7.1Hz'], '2H', 4.0, 4.0), ('q', ['7.2Hz'], '2H', 3.42, 3.42), ('m', [], '2H', 3.15, 3.11), ('m', [], '2H', 2.99, 2.95), ('s', [], '3H', 2.37, 2.37), ('t', ['7.1Hz'], '3H', 1.27, 1.27), ('t', ['7.2Hz'], '3H', 1.21, 1.21)] | 21 | 9 | 21 |
10.1039_d0cc06468h | CC1C(CCC(N(CC)CC)=S)=CC=CC=1 | 8 | 8 | [0.15078323 0.23632814 0.31040356 0.29726564] | [0.14857395 0.30703126 0.84560114 0.33906251] | 13C NMR | 100 MHz | CDCl3 | 202.1, 139.1, 136.1, 130.5, 129.2, 126.7, 126.2, 48.2, 45.9, 43.0, 33.9, 19.5, 13.7, 11.3 | null | [(202.1, None, None), (139.1, None, None), (136.1, None, None), (130.5, None, None), (129.2, None, None), (126.7, None, None), (126.2, None, None), (48.2, None, None), (45.9, None, None), (43.0, None, None), (33.9, None, None), (19.5, None, None), (13.7, None, None), (11.3, None, None)] | 14 | 12 | 14 |
10.1039_d0cc06468h | CCN(CC)C(CCc1cccc(C)c1)=S | 8 | 8 | [0.15105939 0.49140629 0.30929893 0.56953129] | [0.14802163 0.58046876 0.84615348 0.61250004] | 1H NMR | 400 MHz | CDCl3 | 7.17 (t, J = 7.4 Hz, 1H), 7.05-7.01 (m, 3H), 3.98 (q, J = 7.1 Hz, 2H), 3.38 (q, J = 7.2 Hz, 2H), 3.12-3.07 (m, 2H), 3.03-2.98 (m, 2H), 2.32 (s, 3H), 1.25 (t, J = 7.1 Hz, 3H), 1.18 (t, J = 7.2 Hz, 3H) | null | [('t', ['7.4Hz'], '1H', 7.17, 7.17), ('m', [], '3H', 7.05, 7.01), ('q', ['7.1Hz'], '2H', 3.98, 3.98), ('q', ['7.2Hz'], '2H', 3.38, 3.38), ('m', [], '2H', 3.12, 3.07), ('m', [], '2H', 3.03, 2.98), ('s', [], '3H', 2.32, 2.32), ('t', ['7.1Hz'], '3H', 1.25, 1.25), ('t', ['7.2Hz'], '3H', 1.18, 1.18)] | 21 | 9 | 21 |
10.1039_d0cc06468h | CCN(CC)C(CCc1cccc(C)c1)=S | 8 | 8 | [0.15105939 0.49140629 0.30929893 0.56953129] | [0.14802163 0.58046876 0.84615348 0.61250004] | 13C NMR | 100 MHz | CDCl3 | 201.9, 140.7, 138.2, 129.4, 109.1, 108.4, 101.0, 48.2, 46.0, 44.5, 36.3, 13.7, 11.3 | null | [(201.9, None, None), (140.7, None, None), (138.2, None, None), (129.4, None, None), (109.1, None, None), (108.4, None, None), (101.0, None, None), (48.2, None, None), (46.0, None, None), (44.5, None, None), (36.3, None, None), (13.7, None, None), (11.3, None, None)] | 14 | 12 | 13 |
10.1039_d0cc06468h | CCN(CC)C(CCc1ccc(C(C)C)cc1)=S | 8 | 8 | [0.1509213 0.76484379 0.35403681 0.82500003] | [0.14857395 0.83593757 0.84615348 0.86718757] | 1H NMR | 400 MHz | CDCl3 | 7.18-7.10 (m, 4H), 3.99 (q, J = 7.1 Hz, 2H), 3.40 (q, J = 7.2 Hz, 2H), 3.12-3.07 (m, 2H), 3.04-2.99 (m, 2H), 2.93-2.84 (m, 1H), 1.26-1.22 (m, 9H), 1.18 (t, J = 7.2 Hz, 3H) | null | [('m', [], '4H', 7.18, 7.1), ('q', ['7.1Hz'], '2H', 3.99, 3.99), ('q', ['7.2Hz'], '2H', 3.4, 3.4), ('m', [], '2H', 3.12, 3.07), ('m', [], '2H', 3.04, 2.99), ('m', [], '1H', 2.93, 2.84), ('m', [], '9H', 1.26, 1.22), ('t', ['7.2Hz'], '3H', 1.18, 1.18)] | 25 | 8 | 25 |
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