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_d4qo00735b | O=S(=O)(/C=c1\o/c(=C\c2ccccc2)c2ccccc12)c1ccccc1 | 15 | 15 | [0.15105939 0.44609378 0.32117378 0.55859379] | [0.14802163 0.57500003 0.84946742 0.75468753] | 13C NMR | 100 MHz | DMSO-d6 | 159.3, 149.6, 143.1, 134.6, 133.4, 133.2, 132.9, 130.1, 129.7, 129.4, 129.3, 128.7, 127.9, 126.1, 122.7, 120.5, 104.6, 99.0 | null | [(159.3, None, None), (149.6, None, None), (143.1, None, None), (134.6, None, None), (133.4, None, None), (133.2, None, None), (132.9, None, None), (130.1, None, None), (129.7, None, None), (129.4, None, None), (129.3, None, None), (128.7, None, None), (127.9, None, None), (126.1, None, None), (122.7, None, None), (120... | 22 | 18 | 18 |
10.1039_d4qo00735b | C(\c1ccccc1)=c1\o/c(=C\S(=O)(=O)c2ccc(F)cc2)c2ccccc12 | 16 | 16 | [0.15133554 0.09448243 0.34906593 0.20703127] | [0.14802163 0.22265627 0.84946742 0.43164066] | 1H NMR | 400 MHz | DMSO-d6 | 8.12-8.08 (m, 2H), 8.06 (d, J = 8.0 Hz, 1H), 8.01 (d, J = 8.0 Hz, 1H), 7.92 (d, J = 7.6 Hz, 2H), 7.74-7.70 (m, 1H), 7.61-7.57 (m, 1H), 7.49 (t, J = 7.8 Hz, 2H), 7.46-7.41 (m, 2H), 7.38-7.34 (m, 1H), 7.03 (s, 1H), 6.83 (s, 1H) | null | [('m', [], '2H', 8.12, 8.08), ('d', ['8.0Hz'], '1H', 8.06, 8.06), ('d', ['8.0Hz'], '1H', 8.01, 8.01), ('d', ['7.6Hz'], '2H', 7.92, 7.92), ('m', [], '1H', 7.74, 7.7), ('m', [], '1H', 7.61, 7.57), ('t', ['7.8Hz'], '2H', 7.49, 7.49), ('m', [], '2H', 7.46, 7.41), ('m', [], '1H', 7.38, 7.34), ('s', [], '1H', 7.03, 7.03), ('... | 15 | 11 | 15 |
10.1039_d4qo00735b | C(\c1ccccc1)=c1\o/c(=C\S(=O)(=O)c2ccc(F)cc2)c2ccccc12 | 16 | 16 | [0.15133554 0.09448243 0.34906593 0.20703127] | [0.14802163 0.22265627 0.84946742 0.43164066] | 13C NMR | 100 MHz | DMSO-d6 | 164.6 (d, J = 251.8 Hz), 159.4, 149.6, 139.5 (d, J = 3.0 Hz), 134.6, 133.4, 132.9, 130.1, 129.7, 129.4, 129.2 (d, J = 9.8 Hz), 128.8, 128.0, 122.7, 120.5, 116.6 (d, J = 22.8 Hz), 104.7, 98.8 | null | [(164.6, 'd', 251.8), (159.4, None, None), (149.6, None, None), (139.5, 'd', 3.0), (134.6, None, None), (133.4, None, None), (132.9, None, None), (130.1, None, None), (129.7, None, None), (129.4, None, None), (129.2, 'd', 9.8), (128.8, None, None), (128.0, None, None), (122.7, None, None), (120.5, None, None), (116.6, ... | 22 | 18 | 18 |
10.1039_d4qo00735b | O=S(=O)(/C=c1\o/c(=C\c2ccccc2)c2ccccc12)c1ccc(Cl)cc1 | 16 | 16 | [0.15133554 0.50078128 0.35348449 0.61484381] | [0.1474693 0.63125001 0.84836274 0.78359376] | 1H NMR | 400 MHz | DMSO-d6 | 8.08-7.99 (m, 4H), 7.90 (d, J = 7.6 Hz, 2H), 7.74-7.65 (m, 3H), 7.59 (t, J = 7.6 Hz, 1H), 7.49 (t, J = 7.8 Hz, 2H), 7.36 (t, J = 7.4 Hz, 1H), 7.04 (s, 1H), 6.83 (s, 1H) | null | [('m', [], '4H', 8.08, 7.99), ('d', ['7.6Hz'], '2H', 7.9, 7.9), ('m', [], '3H', 7.74, 7.65), ('t', ['7.6Hz'], '1H', 7.59, 7.59), ('t', ['7.8Hz'], '2H', 7.49, 7.49), ('t', ['7.4Hz'], '1H', 7.36, 7.36), ('s', [], '1H', 7.04, 7.04), ('s', [], '1H', 6.83, 6.83)] | 15 | 11 | 15 |
10.1039_d4qo00735b | O=S(=O)(/C=c1\o/c(=C\c2ccccc2)c2ccccc12)c1ccc(Cl)cc1 | 16 | 16 | [0.15133554 0.50078128 0.35348449 0.61484381] | [0.1474693 0.63125001 0.84836274 0.78359376] | 13C NMR | 100 MHz | DMSO-d6 | 159.7, 149.6, 141.9, 138.1, 134.7, 133.3, 133.0, 130.1, 129.7, 129.5, 129.4, 128.8, 128.1, 128.0, 122.7, 120.5, 104.8, 98.4 | null | [(159.7, None, None), (149.6, None, None), (141.9, None, None), (138.1, None, None), (134.7, None, None), (133.3, None, None), (133.0, None, None), (130.1, None, None), (129.7, None, None), (129.5, None, None), (129.4, None, None), (128.8, None, None), (128.1, None, None), (128.0, None, None), (122.7, None, None), (120... | 22 | 18 | 18 |
10.1039_d4qo00735b | C(\c1ccccc1)=c1\o/c(=C\S(=O)(=O)c2ccc(Br)cc2)c2ccccc12 | 17 | 17 | [0.15133554 0.09458008 0.3567984 0.20625001] | [0.1474693 0.22265627 0.84946742 0.40390627] | 1H NMR | 400 MHz | DMSO-d6 | 8.06 (d, J = 8.0 Hz, 1H), 8.01 (d, J = 7.6 Hz, 1H), 7.98-7.93 (m, 2H), 7.92-7.88 (m, 2H), 7.83-7.79 (m, 2H), 7.72 (t, J = 7.6 Hz, 1H), 7.59 (t, J = 7.4 Hz, 1H), 7.49 (t, J = 7.6 Hz, 2H), 7.38-7.34 (m, 1H), 7.04 (s, 1H), 6.83 (s, 1H) | null | [('d', ['8.0Hz'], '1H', 8.06, 8.06), ('d', ['7.6Hz'], '1H', 8.01, 8.01), ('m', [], '2H', 7.98, 7.93), ('m', [], '2H', 7.92, 7.88), ('m', [], '2H', 7.83, 7.79), ('t', ['7.6Hz'], '1H', 7.72, 7.72), ('t', ['7.4Hz'], '1H', 7.59, 7.59), ('t', ['7.6Hz'], '2H', 7.49, 7.49), ('m', [], '1H', 7.38, 7.34), ('s', [], '1H', 7.04, 7... | 15 | 11 | 15 |
10.1039_d4qo00735b | C(\c1ccccc1)=c1\o/c(=C\S(=O)(=O)c2ccc(Br)cc2)c2ccccc12 | 17 | 17 | [0.15133554 0.09458008 0.3567984 0.20625001] | [0.1474693 0.22265627 0.84946742 0.40390627] | 13C NMR | 100 MHz | DMSO-d6 | 159.7, 149.6, 142.3, 134.7, 133.3, 133.0, 132.4, 130.1, 129.7, 129.4, 128.8, 128.1, 128.0, 127.2, 122.7, 120.5, 104.8, 98.3 | null | [(159.7, None, None), (149.6, None, None), (142.3, None, None), (134.7, None, None), (133.3, None, None), (133.0, None, None), (132.4, None, None), (130.1, None, None), (129.7, None, None), (129.4, None, None), (128.8, None, None), (128.1, None, None), (128.0, None, None), (127.2, None, None), (122.7, None, None), (120... | 22 | 18 | 18 |
10.1039_d4qo00735b | Cc1ccc(S(=O)(=O)/C=c2\o/c(=C\c3ccc(Cl)cc3)c3ccccc23)cc1 | 17 | 17 | [0.15133554 0.44609378 0.35956 0.55859379] | [0.1474693 0.57500003 0.84836274 0.75625001] | 1H NMR | 400 MHz | DMSO-d6 | 8.06 (d, J = 8.0 Hz, 1H), 7.98 (d, J = 8.0 Hz, 1H), 7.93 (t, J = 8.8 Hz, 4H), 7.71 (t, J = 7.4 Hz, 1H), 7.60 (d, J = 7.2 Hz, 1H), 7.55 (d, J = 8.8 Hz, 2H), 7.41 (d, J = 8.0 Hz, 2H), 7.04 (s, 1H), 6.82 (s, 1H), 2.34 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.06, 8.06), ('d', ['8.0Hz'], '1H', 7.98, 7.98), ('t', ['8.8Hz'], '4H', 7.93, 7.93), ('t', ['7.4Hz'], '1H', 7.71, 7.71), ('d', ['7.2Hz'], '1H', 7.6, 7.6), ('d', ['8.8Hz'], '2H', 7.55, 7.55), ('d', ['8.0Hz'], '2H', 7.41, 7.41), ('s', [], '1H', 7.04, 7.04), ('s', [], '1H', 6.82, 6.82), ('s', [], '... | 17 | 11 | 17 |
10.1039_d4qo00735b | Cc1ccc(S(=O)(=O)/C=c2\o/c(=C\c3ccc(Cl)cc3)c3ccccc23)cc1 | 17 | 17 | [0.15133554 0.44609378 0.35956 0.55859379] | [0.1474693 0.57500003 0.84836274 0.75625001] | 13C NMR | 100 MHz | DMSO-d6 | 158.8, 150.1, 143.8, 140.2, 134.4, 132.9, 132.4, 132.3, 130.9, 130.3, 129.9, 129.8, 128.8, 126.2, 122.7, 120.6, 103.1, 99.8, 21.0 | null | [(158.8, None, None), (150.1, None, None), (143.8, None, None), (140.2, None, None), (134.4, None, None), (132.9, None, None), (132.4, None, None), (132.3, None, None), (130.9, None, None), (130.3, None, None), (129.9, None, None), (129.8, None, None), (128.8, None, None), (126.2, None, None), (122.7, None, None), (120... | 23 | 19 | 19 |
10.1039_d4qo00735b | C(\c1ccc(Cl)cc1)=c1\o/c(=C\S(=O)(=O)c2ccccc2)c2ccccc12 | 18 | 18 | [0.15133554 0.09492188 0.32863012 0.20664063] | [0.14802163 0.22265627 0.84836274 0.40429691] | 1H NMR | 400 MHz | DMSO-d6 | 8.07 (d, J = 8.0 Hz, 1H), 8.04 (d, J = 7.6 Hz, 2H), 7.98 (d, J = 8.0 Hz, 1H), 7.92 (d, J = 8.8 Hz, 2H), 7.71 (t, J = 7.6 Hz, 1H), 7.67-7.58 (m, 4H), 7.58-7.53 (m, 2H), 7.07 (s, 1H), 6.83 (s, 1H) | null | [('d', ['8.0Hz'], '1H', 8.07, 8.07), ('d', ['7.6Hz'], '2H', 8.04, 8.04), ('d', ['8.0Hz'], '1H', 7.98, 7.98), ('d', ['8.8Hz'], '2H', 7.92, 7.92), ('t', ['7.6Hz'], '1H', 7.71, 7.71), ('m', [], '4H', 7.67, 7.58), ('m', [], '2H', 7.58, 7.53), ('s', [], '1H', 7.07, 7.07), ('s', [], '1H', 6.83, 6.83)] | 15 | 11 | 15 |
10.1039_d4qo00735b | C(\c1ccc(Cl)cc1)=c1\o/c(=C\S(=O)(=O)c2ccccc2)c2ccccc12 | 18 | 18 | [0.15133554 0.09492188 0.32863012 0.20664063] | [0.14802163 0.22265627 0.84836274 0.40429691] | 13C NMR | 100 MHz | DMSO-d6 | 159.1, 150.1, 143.0, 134.4, 133.3, 133.0, 132.4, 132.3, 130.9, 130.3, 129.9, 129.4, 128.8, 126.2, 122.7, 120.6, 103.3, 99.4 | null | [(159.1, None, None), (150.1, None, None), (143.0, None, None), (134.4, None, None), (133.3, None, None), (133.0, None, None), (132.4, None, None), (132.3, None, None), (130.9, None, None), (130.3, None, None), (129.9, None, None), (129.4, None, None), (128.8, None, None), (126.2, None, None), (122.7, None, None), (120... | 22 | 18 | 18 |
10.1039_d4qo00735b | O=S(=O)(/C=c1\o/c(=C\c2ccc(Cl)cc2)c2ccccc12)c1ccc(Cl)cc1 | 18 | 18 | [0.15133554 0.47460941 0.35348449 0.58632814] | [0.14691699 0.60312502 0.84836274 0.75625001] | 1H NMR | 400 MHz | DMSO-d6 | 8.08-7.98 (m, 4H), 7.90 (d, J = 8.0 Hz, 2H), 7.75-7.69 (m, 3H), 7.63-7.54 (m, 3H), 7.09 (s, 1H), 6.85 (s, 1H) | null | [('m', [], '4H', 8.08, 7.98), ('d', ['8.0Hz'], '2H', 7.9, 7.9), ('m', [], '3H', 7.75, 7.69), ('m', [], '3H', 7.63, 7.54), ('s', [], '1H', 7.09, 7.09), ('s', [], '1H', 6.85, 6.85)] | 14 | 10 | 14 |
10.1039_d4qo00735b | O=S(=O)(/C=c1\o/c(=C\c2ccc(Cl)cc2)c2ccccc12)c1ccc(Cl)cc1 | 18 | 18 | [0.15133554 0.47460941 0.35348449 0.58632814] | [0.14691699 0.60312502 0.84836274 0.75625001] | 13C NMR | 100 MHz | DMSO-d6 | 159.6, 150.1, 141.8, 138.3, 134.5, 133.1, 132.4, 132.4, 130.9, 130.4, 129.8, 129.6, 128.9, 128.2, 122.8, 120.7, 103.5, 98.8 | null | [(159.6, None, None), (150.1, None, None), (141.8, None, None), (138.3, None, None), (134.5, None, None), (133.1, None, None), (132.4, None, None), (132.4, None, None), (130.9, None, None), (130.4, None, None), (129.8, None, None), (129.6, None, None), (128.9, None, None), (128.2, None, None), (122.8, None, None), (120... | 22 | 18 | 18 |
10.1039_d4qo00735b | C(\c1ccc(Cl)cc1)=c1\o/c(=C\S(=O)(=O)c2ccc(Br)cc2)c2ccccc12 | 19 | 19 | [0.15133554 0.09453125 0.3567984 0.20664063] | [0.14691699 0.22265627 0.84836274 0.40429691] | 1H NMR | 400 MHz | DMSO-d6 | 8.06 (d, J = 8.0 Hz, 1H), 7.99 (d, J = 8.0 Hz, 1H), 7.95 (d, J = 8.4 Hz, 2H), 7.90 (d, J = 8.4 Hz, 2H), 7.84 (d, J = 8.4 Hz, 2H), 7.73 (t, J = 7.6 Hz, 1H), 7.61 (t, J = 7.6 Hz, 1H), 7.56 (d, J = 8.8 Hz, 2H), 7.08 (s, 1H), 6.85 (s, 1H) | null | [('d', ['8.0Hz'], '1H', 8.06, 8.06), ('d', ['8.0Hz'], '1H', 7.99, 7.99), ('d', ['8.4Hz'], '2H', 7.95, 7.95), ('d', ['8.4Hz'], '2H', 7.9, 7.9), ('d', ['8.4Hz'], '2H', 7.84, 7.84), ('t', ['7.6Hz'], '1H', 7.73, 7.73), ('t', ['7.6Hz'], '1H', 7.61, 7.61), ('d', ['8.8Hz'], '2H', 7.56, 7.56), ('s', [], '1H', 7.08, 7.08), ('s'... | 14 | 10 | 14 |
10.1039_d4qo00735b | C(\c1ccc(Cl)cc1)=c1\o/c(=C\S(=O)(=O)c2ccc(Br)cc2)c2ccccc12 | 19 | 19 | [0.15133554 0.09453125 0.3567984 0.20664063] | [0.14691699 0.22265627 0.84836274 0.40429691] | 13C NMR | 100 MHz | DMSO-d6 | 159.5, 150.1, 142.2, 134.5, 133.1, 132.5, 132.4, 132.3, 130.9, 130.4, 129.8, 128.8, 128.2, 127.2, 122.8, 120.6, 103.5, 98.7 | null | [(159.5, None, None), (150.1, None, None), (142.2, None, None), (134.5, None, None), (133.1, None, None), (132.5, None, None), (132.4, None, None), (132.3, None, None), (130.9, None, None), (130.4, None, None), (129.8, None, None), (128.8, None, None), (128.2, None, None), (127.2, None, None), (122.8, None, None), (120... | 22 | 18 | 18 |
10.1039_d4qo00735b | Cc1ccc(S(=O)(=O)/C=c2\o/c(=C\c3cccc(Cl)c3)c3ccccc23)cc1 | 19 | 19 | [0.15119747 0.44453126 0.35900769 0.57890628] | [0.14691699 0.59375004 0.84891508 0.77421878] | 1H NMR | 400 MHz | DMSO-d6 | 8.19 (s, 1H), 8.06 (d, J = 7.6 Hz, 1H), 7.98-7.93 (m, 3H), 7.77 (d, J = 8.0 Hz, 1H), 7.71 (t, J = 7.6 Hz, 1H), 7.59 (t, J = 7.6 Hz, 1H), 7.50 (t, J = 7.8 Hz, 1H), 7.43-7.37 (m, 3H), 7.07 (s, 1H), 6.82 (s, 1H), 2.33 (s, 3H) | null | [('s', [], '1H', 8.19, 8.19), ('d', ['7.6Hz'], '1H', 8.06, 8.06), ('m', [], '3H', 7.98, 7.93), ('d', ['8.0Hz'], '1H', 7.77, 7.77), ('t', ['7.6Hz'], '1H', 7.71, 7.71), ('t', ['7.6Hz'], '1H', 7.59, 7.59), ('t', ['7.8Hz'], '1H', 7.5, 7.5), ('m', [], '3H', 7.43, 7.37), ('s', [], '1H', 7.07, 7.07), ('s', [], '1H', 6.82, 6.8... | 17 | 13 | 17 |
10.1039_d4qo00735b | Cc1ccc(S(=O)(=O)/C=c2\o/c(=C\c3cccc(Cl)c3)c3ccccc23)cc1 | 19 | 19 | [0.15119747 0.44453126 0.35900769 0.57890628] | [0.14691699 0.59375004 0.84891508 0.77421878] | 13C NMR | 100 MHz | DMSO-d6 | 158.8, 150.6, 143.9, 140.2, 135.6, 134.2, 133.7, 132.9, 130.5, 130.0, 129.8, 128.4, 128.0, 127.6, 126.2, 122.7, 120.7, 102.9, 100.2, 21.0 | null | [(158.8, None, None), (150.6, None, None), (143.9, None, None), (140.2, None, None), (135.6, None, None), (134.2, None, None), (133.7, None, None), (132.9, None, None), (130.5, None, None), (130.0, None, None), (129.8, None, None), (128.4, None, None), (128.0, None, None), (127.6, None, None), (126.2, None, None), (122... | 23 | 21 | 20 |
10.1039_d4qo00735b | O=S(=O)(/C=c1\o/c(=C\c2cccc(Cl)c2)c2ccccc12)c1ccc(Cl)cc1 | 20 | 20 | [0.15105939 0.09331055 0.35376064 0.22695314] | [0.14857395 0.24140626 0.84891508 0.42265628] | 1H NMR | 400 MHz | DMSO-d6 | 8.15 (s, 1H), 8.09-8.03 (m, 3H), 7.99 (d, J = 7.6 Hz, 1H), 7.75 (dd, J = 15.0, 7.8 Hz, 2H), 7.68 (d, J = 8.4 Hz, 2H), 7.62 (t, J = 7.6 Hz, 1H), 7.52 (t, J = 7.8 Hz, 1H), 7.42 (d, J = 8.0 Hz, 1H), 7.12 (s, 1H), 6.87 (s, 1H) | null | [('s', [], '1H', 8.15, 8.15), ('m', [], '3H', 8.09, 8.03), ('d', ['7.6Hz'], '1H', 7.99, 7.99), ('dd', ['15.0Hz', '7.8Hz'], '2H', 7.75, 7.75), ('d', ['8.4Hz'], '2H', 7.68, 7.68), ('t', ['7.6Hz'], '1H', 7.62, 7.62), ('t', ['7.8Hz'], '1H', 7.52, 7.52), ('d', ['8.0Hz'], '1H', 7.42, 7.42), ('s', [], '1H', 7.12, 7.12), ('s',... | 14 | 12 | 14 |
10.1039_d4qo00735b | O=S(=O)(/C=c1\o/c(=C\c2cccc(Cl)c2)c2ccccc12)c1ccc(Cl)cc1 | 20 | 20 | [0.15105939 0.09331055 0.35376064 0.22695314] | [0.14857395 0.24140626 0.84891508 0.42265628] | 13C NMR | 100 MHz | DMSO-d6 | 160.0, 151.0, 142.3, 138.8, 136.0, 134.8, 134.2, 133.6, 131.0, 130.4, 130.0, 129.0, 128.5, 128.4, 128.2, 123.3, 121.20 103.7, 99.5 | null | [(160.0, None, None), (121.2, None, None), (151.0, None, None), (142.3, None, None), (138.8, None, None), (136.0, None, None), (134.8, None, None), (134.2, None, None), (133.6, None, None), (131.0, None, None), (130.4, None, None), (130.0, None, None), (129.0, None, None), (128.5, None, None), (128.4, None, None), (128... | 22 | 20 | 19 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccccc1B1OB(c2ccccc2[Si](C)(C)c2ccccc2)OB(c2ccccc2[Si](C)(C)c2ccccc2)O1 | 3 | 3 | [0.14786963 0.24765627 0.37727484 0.36757814] | [0.14151261 0.38222658 0.86013137 0.56640629] | 1H NMR | 400 MHz | CDCl3 | 7.62 (3H, dd, J = 7.2 Hz, 0.8 Hz), 7.53 (3H, dd, J = 7.2 Hz, 0.8 Hz), 7.44 (3H, ddd, J = 7.4 Hz, 7.4 Hz, 1.2 Hz), 7.36 (3H, ddd, J = 7.4 Hz, 7.4 Hz, 1.2 Hz), 7.30-7.25 (6H, m), 7.21-7.12 (9H, m), 0.43 (18H, s) | null | [('dd', ['7.2Hz', '0.8Hz'], '3H', 7.62, 7.62), ('dd', ['7.2Hz', '0.8Hz'], '3H', 7.53, 7.53), ('ddd', ['7.4Hz', '7.4Hz', '1.2Hz'], '3H', 7.44, 7.44), ('ddd', ['7.4Hz', '7.4Hz', '1.2Hz'], '3H', 7.36, 7.36), ('m', [], '6H', 7.3, 7.25), ('m', [], '9H', 7.21, 7.12), ('s', [], '18H', 0.43, 0.43)] | 45 | 8 | 45 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccccc1B1OB(c2ccccc2[Si](C)(C)c2ccccc2)OB(c2ccccc2[Si](C)(C)c2ccccc2)O1 | 3 | 3 | [0.14786963 0.24765627 0.37727484 0.36757814] | [0.14151261 0.38222658 0.86013137 0.56640629] | 13C NMR | 126 MHz | CDCl3 | 143.9, 139.5, 135.6, 135.4, 134.5, 129.8, 129.0, 128.1, 127.8,-0.35 | null | [(143.9, None, None), (139.5, None, None), (135.6, None, None), (135.4, None, None), (134.5, None, None), (129.8, None, None), (129.0, None, None), (128.1, None, None), (127.8, None, None), (-0.35, None, None)] | 42 | 11 | 10 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccccc1B1OB(c2ccccc2[Si](C)(C)c2ccccc2)OB(c2ccccc2[Si](C)(C)c2ccccc2)O1 | 3 | 3 | [0.14786963 0.24765627 0.37727484 0.36757814] | [0.14151261 0.38222658 0.86013137 0.56640629] | 11B NMR | 128 MHz | CDCl3 | 30.0 | null | [(30.0, None, None)] | 3 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccccc1B1NC(=O)c2ccccc2N1 | 4 | 4 | [0.1453821 0.21562501 0.29214616 0.32890628] | [0.14261818 0.33710938 0.85681465 0.49257814] | 1H NMR | 400 MHz | CDCl3 | 8.17 (1H, dd, J = 8.0 Hz, 1.6 Hz), 7.84-7.79 (1H, m), 7.56-7.34 (9H, m), 7.20 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 1.2 Hz), 7.07 (1H, brs), 6.23 (1H, dd, J = 8.0 Hz, 0.6 Hz), 5.96 (1H, brs), 0.49 (6H, s) | null | [('dd', ['8.0Hz', '1.6Hz'], '1H', 8.17, 8.17), ('m', [], '1H', 7.84, 7.79), ('m', [], '9H', 7.56, 7.34), ('ddd', ['8.0Hz', '7.2Hz', '1.2Hz'], '1H', 7.2, 7.2), ('brs', [], '1H', 7.07, 7.07), ('dd', ['8.0Hz', '0.6Hz'], '1H', 6.23, 6.23), ('brs', [], '1H', 5.96, 5.96), ('s', [], '6H', 0.49, 0.49)] | 21 | 14 | 21 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccccc1B1NC(=O)c2ccccc2N1 | 4 | 4 | [0.1453821 0.21562501 0.29214616 0.32890628] | [0.14261818 0.33710938 0.85681465 0.49257814] | 13C NMR | 126 MHz | CDCl3 | 166.2, 143.4, 141.4, 140.0, 135.3, 134.0, 133.6, 132.8, 129.4, 128.9, 128.8, 128.4, 121.7, 118.7, 117.6,-1.4 | null | [(166.2, None, None), (143.4, None, None), (141.4, None, None), (140.0, None, None), (135.3, None, None), (134.0, None, None), (133.6, None, None), (132.8, None, None), (129.4, None, None), (128.9, None, None), (128.8, None, None), (128.4, None, None), (121.7, None, None), (118.7, None, None), (117.6, None, None), (-1.... | 21 | 18 | 16 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccccc1B1NC(=O)c2ccccc2N1 | 4 | 4 | [0.1453821 0.21562501 0.29214616 0.32890628] | [0.14261818 0.33710938 0.85681465 0.49257814] | 11B NMR | 128 MHz | CDCl3 | 31.5 | null | [(31.5, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](CC)(CC)(CC)c1ccccc1B1NC(=O)c2ccccc2N1 | 4 | 4 | [0.14455292 0.54218754 0.2634014 0.65468751] | [0.14206539 0.66796882 0.85736746 0.80312501] | 1H NMR | 400 MHz | CDCl3 | 8.28 (1H, d, J = 8.0 Hz), 7.62-7.59 (1H, m), 7.58-7.54 (1H, m), 7.49-7.45 (1H, m), 7.44-7.37 (1H, m), 7.22-7.18 (1H, m), 7.15 (1H, brs), 7.02 (1H, d, J = 8.0 Hz), 6.48 (1H, brs), 0.93-0.89 (6H, m), 0.78-0.72 (9H, m) | null | [('d', ['8.0Hz'], '1H', 8.28, 8.28), ('m', [], '1H', 7.62, 7.59), ('m', [], '1H', 7.58, 7.54), ('m', [], '1H', 7.49, 7.45), ('m', [], '1H', 7.44, 7.37), ('m', [], '1H', 7.22, 7.18), ('brs', [], '1H', 7.15, 7.15), ('d', ['8.0Hz'], '1H', 7.02, 7.02), ('brs', [], '1H', 6.48, 6.48), ('m', [], '6H', 0.93, 0.89), ('m', [], '... | 25 | 12 | 24 |
10.1021_ol200764g | [Si](CC)(CC)(CC)c1ccccc1B1NC(=O)c2ccccc2N1 | 4 | 4 | [0.14455292 0.54218754 0.2634014 0.65468751] | [0.14206539 0.66796882 0.85736746 0.80312501] | 13C NMR | 126 MHz | CDCl3 | 166.1, 143.9, 140.1, 135.4, 133.9, 132.2, 129.3, 128.3, 128.0, 122.0, 118.9, 1117.5, 7.5, 4.3 | null | [(166.1, None, None), (143.9, None, None), (140.1, None, None), (135.4, None, None), (133.9, None, None), (132.2, None, None), (129.3, None, None), (128.3, None, None), (128.0, None, None), (122.0, None, None), (118.9, None, None), (1117.5, None, None), (7.5, None, None), (4.3, None, None)] | 19 | 15 | 14 |
10.1021_ol200764g | [Si](CC)(CC)(CC)c1ccccc1B1NC(=O)c2ccccc2N1 | 4 | 4 | [0.14455292 0.54218754 0.2634014 0.65468751] | [0.14206539 0.66796882 0.85736746 0.80312501] | 11B NMR | 128 MHz | CDCl3 | 32.3 | null | [(32.3, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | O=C1NB(c2ccc(Cl)cc2)Nc2ccccc21 | 5 | 5 | [0.14510571 0.4246094 0.23907894 0.55976567] | [0.14151261 0.57343754 0.85681465 0.70546876] | 1H NMR | 400 MHz | DMSO-d6 | 9.77 (1H, s), 9.38 (1H, m), 8.09-8.05 (2H, m), 8.01 (1H, dd, J = 8.0 Hz, 1.6 Hz), 7.61-7.55 (1H, m), 7.55-7.51 (2H, m), 7.44-7.39 (1H, m), 7.15-7.09 (1H, m) | null | [('s', [], '1H', 9.77, 9.77), ('m', [], '1H', 9.38, 9.38), ('m', [], '2H', 8.09, 8.05), ('dd', ['8.0Hz', '1.6Hz'], '1H', 8.01, 8.01), ('m', [], '1H', 7.61, 7.55), ('m', [], '2H', 7.55, 7.51), ('m', [], '1H', 7.44, 7.39), ('m', [], '1H', 7.15, 7.09)] | 10 | 8 | 10 |
10.1021_ol200764g | O=C1NB(c2ccc(Cl)cc2)Nc2ccccc21 | 5 | 5 | [0.14510571 0.4246094 0.23907894 0.55976567] | [0.14151261 0.57343754 0.85681465 0.70546876] | 13C NMR | 126 MHz | DMSO-d6 | 167.2, 146.3, 136.6, 136.2, 134.4, 128.9, 122.0, 119.7, 119.1 | null | [(167.2, None, None), (146.3, None, None), (136.6, None, None), (136.2, None, None), (134.4, None, None), (128.9, None, None), (122.0, None, None), (119.7, None, None), (119.1, None, None)] | 13 | 11 | 9 |
10.1021_ol200764g | O=C1NB(c2ccc(Cl)cc2)Nc2ccccc21 | 5 | 5 | [0.14510571 0.4246094 0.23907894 0.55976567] | [0.14151261 0.57343754 0.85681465 0.70546876] | 11B NMR | 128 MHz | DMSO-d6 | 34.4 | null | [(34.4, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(Cl)ccc1B1NC(=O)c2ccccc2N1 | 6 | 6 | [0.14565849 0.12187501 0.29242254 0.25664064] | [0.14151261 0.26562502 0.85792021 0.39882814] | 1H NMR | 400 MHz | CDCl3 | 8.18-8.14 (1H, m), 7.76-7.73 (1H, m), 7.46-7.36 (8H, m), 7.12 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 1.2 Hz), 7.00 (1H, brs), 6.24-6.19 (1H, m), 5.88 (1H, brs), 0.49 (6H, s) | null | [('m', [], '1H', 8.18, 8.14), ('m', [], '1H', 7.76, 7.73), ('m', [], '8H', 7.46, 7.36), ('ddd', ['8.0Hz', '7.2Hz', '1.2Hz'], '1H', 7.12, 7.12), ('brs', [], '1H', 7.0, 7.0), ('m', [], '1H', 6.24, 6.19), ('brs', [], '1H', 5.88, 5.88), ('s', [], '6H', 0.49, 0.49)] | 20 | 13 | 20 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(Cl)ccc1B1NC(=O)c2ccccc2N1 | 6 | 6 | [0.14565849 0.12187501 0.29242254 0.25664064] | [0.14151261 0.26562502 0.85792021 0.39882814] | 13C NMR | 126 MHz | CDCl3 | 166.1, 144.4, 143.3, 139.2, 135.7, 135.0, 134.3, 133.9, 133.7, 129.7, 129.0, 128.9, 128.5, 121.9, 118.7, 117.6,-1.6 | null | [(166.1, None, None), (144.4, None, None), (143.3, None, None), (139.2, None, None), (135.7, None, None), (135.0, None, None), (134.3, None, None), (133.9, None, None), (133.7, None, None), (129.7, None, None), (129.0, None, None), (128.9, None, None), (128.5, None, None), (121.9, None, None), (118.7, None, None), (117... | 21 | 18 | 17 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(Cl)ccc1B1NC(=O)c2ccccc2N1 | 6 | 6 | [0.14565849 0.12187501 0.29242254 0.25664064] | [0.14151261 0.26562502 0.85792021 0.39882814] | 11B NMR | 128 MHz | CDCl3 | 32.1 | null | [(32.1, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | O=C1NB(c2ccc(C(F)(F)F)cc2)Nc2ccccc21 | 6 | 6 | [0.14482931 0.46914064 0.23935531 0.60664067] | [0.14095983 0.62265631 0.85736746 0.77890631] | 1H NMR | 400 MHz | DMSO-d6 | 9.88 (1H, s), 9.51 (1H, s), 8.27-8.22 (2H, m), 8.03 (1H, dd, J = 8.0 Hz, 1.2 Hz), 7.80 (2H, d, J = 8.0 Hz), 7.59 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 1.6 Hz), 7.43 (1H, dd, J = 7.6 Hz, 0.8 Hz), 7.13 (1H, ddd, J = 7.6 Hz, 7.2 Hz, 1.2 Hz) | null | [('s', [], '1H', 9.88, 9.88), ('s', [], '1H', 9.51, 9.51), ('m', [], '2H', 8.27, 8.22), ('dd', ['8.0Hz', '1.2Hz'], '1H', 8.03, 8.03), ('d', ['8.0Hz'], '2H', 7.8, 7.8), ('ddd', ['8.0Hz', '7.2Hz', '1.6Hz'], '1H', 7.59, 7.59), ('dd', ['7.6Hz', '0.8Hz'], '1H', 7.43, 7.43), ('ddd', ['7.6Hz', '7.2Hz', '1.2Hz'], '1H', 7.13, 7... | 10 | 8 | 10 |
10.1021_ol200764g | O=C1NB(c2ccc(C(F)(F)F)cc2)Nc2ccccc21 | 6 | 6 | [0.14482931 0.46914064 0.23935531 0.60664067] | [0.14095983 0.62265631 0.85736746 0.77890631] | 13C NMR | 126 MHz | DMSO-d6 | 167.2, 146.2, 138.2, 135.0, 134.4, 131.4 (q, J = 31.2 Hz), 128.9, 125.2, 125.2 (q, J = 277.2 Hz), 122.1, 119.9, 119.2 | null | [(167.2, None, None), (146.2, None, None), (138.2, None, None), (135.0, None, None), (134.4, None, None), (131.4, 'q', 31.2), (128.9, None, None), (125.2, None, None), (125.2, 'q', 277.2), (122.1, None, None), (119.9, None, None), (119.2, None, None)] | 14 | 12 | 12 |
10.1021_ol200764g | O=C1NB(c2ccc(C(F)(F)F)cc2)Nc2ccccc21 | 6 | 6 | [0.14482931 0.46914064 0.23935531 0.60664067] | [0.14095983 0.62265631 0.85736746 0.77890631] | 11B NMR | 128 MHz | DMSO-d6 | 37.2 | null | [(37.2, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(C(F)(F)F)ccc1B1NC(=O)c2ccccc2N1 | 7 | 7 | [0.14565849 0.11992189 0.29214616 0.25683596] | [0.14261818 0.26601564 0.85792021 0.42304688] | 1H NMR | 400 MHz | CDCl3 | 8.20-8.15 (1H, m), 8.03-8.00 (1H, m), 7.74-7.69 (1H, m), 7.63 (1H, d, J = 7.6 Hz), 7.45-7.33 (6H, m), 7.14 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 1.2 Hz), 7.00 (1H, brs), 6.27-6.23 (1H, m), 5.89 (1H, brs), 0.53 (6H, s) | null | [('m', [], '1H', 8.2, 8.15), ('m', [], '1H', 8.03, 8.0), ('m', [], '1H', 7.74, 7.69), ('d', ['7.6Hz'], '1H', 7.63, 7.63), ('m', [], '6H', 7.45, 7.33), ('ddd', ['8.0Hz', '7.2Hz', '1.2Hz'], '1H', 7.14, 7.14), ('brs', [], '1H', 7.0, 7.0), ('m', [], '1H', 6.27, 6.23), ('brs', [], '1H', 5.89, 5.89), ('s', [], '6H', 0.53, 0.... | 20 | 13 | 20 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(C(F)(F)F)ccc1B1NC(=O)c2ccccc2N1 | 7 | 7 | [0.14565849 0.11992189 0.29214616 0.25683596] | [0.14261818 0.26601564 0.85792021 0.42304688] | 13C NMR | 126 MHz | CDCl3 | 166.2, 143.4, 143.3, 139.0, 134.1, 133.9, 133.2, 131.2, 130.8 (q, J = 37.8 Hz), 129.9, 129.1, 128.6, 125.5, 124.4 (q, J = 340.2 Hz), 122.2, 118.9, 117.8,-1.4 | null | [(166.2, None, None), (143.4, None, None), (143.3, None, None), (139.0, None, None), (134.1, None, None), (133.9, None, None), (133.2, None, None), (131.2, None, None), (130.8, 'q', 37.8), (129.9, None, None), (129.1, None, None), (128.6, None, None), (125.5, None, None), (124.4, 'q', 340.2), (122.2, None, None), (118.... | 22 | 19 | 18 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(C(F)(F)F)ccc1B1NC(=O)c2ccccc2N1 | 7 | 7 | [0.14565849 0.11992189 0.29214616 0.25683596] | [0.14261818 0.26601564 0.85792021 0.42304688] | 11B NMR | 128 MHz | CDCl3 | 31.8 | null | [(31.8, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | Cc1ccc(B2NC(=O)c3ccccc3N2)cc1 | 7 | 7 | [0.1452439 0.47187504 0.23894074 0.60625003] | [0.14040704 0.62265631 0.85736746 0.75546881] | 1H NMR | 400 MHz | CDCl3 | 8.27-8.22 (1H, m), 7.60 (2H, d, J = 7.6 Hz), 7.55 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 1.6 Hz), 7.49 (1H, brs), 7.33-7.28 (2H, m), 7.20-7.13 (1H, m), 7.12-7.07 (1H, m), 6.75 (1H, brs), 2.42 (3H, s) | null | [('m', [], '1H', 8.27, 8.22), ('d', ['7.6Hz'], '2H', 7.6, 7.6), ('ddd', ['8.0Hz', '7.2Hz', '1.6Hz'], '1H', 7.55, 7.55), ('brs', [], '1H', 7.49, 7.49), ('m', [], '2H', 7.33, 7.28), ('m', [], '1H', 7.2, 7.13), ('m', [], '1H', 7.12, 7.07), ('brs', [], '1H', 6.75, 6.75), ('s', [], '3H', 2.42, 2.42)] | 13 | 9 | 13 |
10.1021_ol200764g | Cc1ccc(B2NC(=O)c3ccccc3N2)cc1 | 7 | 7 | [0.1452439 0.47187504 0.23894074 0.60625003] | [0.14040704 0.62265631 0.85736746 0.75546881] | 13C NMR | 126 MHz | DMSO-d6 | 167.3, 146.5, 141.1, 134.3, 134.3, 129.4, 128.9, 121.6, 119.6, 119.0, 22.1 | null | [(167.3, None, None), (146.5, None, None), (141.1, None, None), (134.3, None, None), (134.3, None, None), (129.4, None, None), (128.9, None, None), (121.6, None, None), (119.6, None, None), (119.0, None, None), (22.1, None, None)] | 14 | 12 | 11 |
10.1021_ol200764g | Cc1ccc(B2NC(=O)c3ccccc3N2)cc1 | 7 | 7 | [0.1452439 0.47187504 0.23894074 0.60625003] | [0.14040704 0.62265631 0.85736746 0.75546881] | 11B NMR | 128 MHz | DMSO-d6 | 33.1 | null | [(33.1, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(C)ccc1B1NC(=O)c2ccccc2N1 | 8 | 8 | [0.14565849 0.11523438 0.29214616 0.25117188] | [0.14261818 0.2654297 0.85792021 0.39902346] | 1H NMR | 400 MHz | CDCl3 | 8.18-8.13 (1H, m), 7.64-7.61 (1H, m), 7.48-7.34 (7H, m), 7.32-7.28 (1H, m), 7.09 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 0.8 Hz), 7.04 (1H, brs), 6.19-6.15 (1H, m), 5.91 (1H, brs), 2.46 (3H, s), 0.48 (6H, s) | null | [('m', [], '1H', 8.18, 8.13), ('m', [], '1H', 7.64, 7.61), ('m', [], '7H', 7.48, 7.34), ('m', [], '1H', 7.32, 7.28), ('ddd', ['8.0Hz', '7.2Hz', '0.8Hz'], '1H', 7.09, 7.09), ('brs', [], '1H', 7.04, 7.04), ('m', [], '1H', 6.19, 6.15), ('brs', [], '1H', 5.91, 5.91), ('s', [], '3H', 2.46, 2.46), ('s', [], '6H', 0.48, 0.48)... | 23 | 14 | 23 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(C)ccc1B1NC(=O)c2ccccc2N1 | 8 | 8 | [0.14565849 0.11523438 0.29214616 0.25117188] | [0.14261818 0.2654297 0.85792021 0.39902346] | 13C NMR | 126 MHz | CDCl3 | 166.3, 143.5, 141.3, 140.2, 138.4, 136.2, 134.0, 133.5, 133.0, 129.6, 129.4, 128.9, 128.4, 121.6, 118.6, 117.5, 21.6,-1.4 | null | [(166.3, None, None), (143.5, None, None), (141.3, None, None), (140.2, None, None), (138.4, None, None), (136.2, None, None), (134.0, None, None), (133.5, None, None), (133.0, None, None), (129.6, None, None), (129.4, None, None), (128.9, None, None), (128.4, None, None), (121.6, None, None), (118.6, None, None), (117... | 22 | 19 | 18 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(C)ccc1B1NC(=O)c2ccccc2N1 | 8 | 8 | [0.14565849 0.11523438 0.29214616 0.25117188] | [0.14261818 0.2654297 0.85792021 0.39902346] | 11B NMR | 128 MHz | CDCl3 | 31.8 | null | [(31.8, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | COc1ccc(B2NC(=O)c3ccccc3N2)cc1 | 8 | 8 | [0.14482931 0.44843751 0.23907894 0.58281253] | [0.14151261 0.59687504 0.85792021 0.73203131] | 1H NMR | 400 MHz | CDCl3 | 8.26-8.22 (1H, m), 7.66-7.62 (2H, m), 7.57-7.51 (1H, m), 7.44 (1H, brs), 7.16 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 0.8 Hz), 7.11-7.07 (1H, m), 7.04-6.99 (2H, m), 6.69 (1H, brs), 3.87 (3H, s) | null | [('m', [], '1H', 8.26, 8.22), ('m', [], '2H', 7.66, 7.62), ('m', [], '1H', 7.57, 7.51), ('brs', [], '1H', 7.44, 7.44), ('ddd', ['8.0Hz', '7.2Hz', '0.8Hz'], '1H', 7.16, 7.16), ('m', [], '1H', 7.11, 7.07), ('m', [], '2H', 7.04, 6.99), ('brs', [], '1H', 6.69, 6.69), ('s', [], '3H', 3.87, 3.87)] | 13 | 9 | 13 |
10.1021_ol200764g | COc1ccc(B2NC(=O)c3ccccc3N2)cc1 | 8 | 8 | [0.14482931 0.44843751 0.23907894 0.58281253] | [0.14151261 0.59687504 0.85792021 0.73203131] | 13C NMR | 126 MHz | DMSO-d6 | 166.4, 161.3, 145.6, 135.1, 133.3, 127.9, 120.6, 118.6, 118.0, 113.5, 55.0 | null | [(166.4, None, None), (161.3, None, None), (145.6, None, None), (135.1, None, None), (133.3, None, None), (127.9, None, None), (120.6, None, None), (118.6, None, None), (118.0, None, None), (113.5, None, None), (55.0, None, None)] | 14 | 12 | 11 |
10.1021_ol200764g | COc1ccc(B2NC(=O)c3ccccc3N2)cc1 | 8 | 8 | [0.14482931 0.44843751 0.23907894 0.58281253] | [0.14151261 0.59687504 0.85792021 0.73203131] | 11B NMR | 128 MHz | DMSO-d6 | 30.7 | null | [(30.7, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(OC)ccc1B1NC(=O)c2ccccc2N1 | 9 | 9 | [0.14565849 0.11523438 0.29214616 0.25097658] | [0.14151261 0.26562502 0.85902577 0.39921878] | 1H NMR | 400 MHz | CDCl3 | 8.18-8.12 (1H, m), 7.50 (1H, d, J = 8.0 Hz), 7.48-7.35 (7H, m), 7.11-7.07 (1H, m), 7.05 (1H, brs), 7.01 (1H, dd, J = 8.0 Hz, 2.8 Hz), 6.14 (1H, d, J = 8.4 Hz), 5.91 (1H, brs), 3.90 (3H, s), 0.48 (6H, s) | null | [('m', [], '1H', 8.18, 8.12), ('d', ['8.0Hz'], '1H', 7.5, 7.5), ('m', [], '7H', 7.48, 7.35), ('m', [], '1H', 7.11, 7.07), ('brs', [], '1H', 7.05, 7.05), ('dd', ['8.0Hz', '2.8Hz'], '1H', 7.01, 7.01), ('d', ['8.4Hz'], '1H', 6.14, 6.14), ('brs', [], '1H', 5.91, 5.91), ('s', [], '3H', 3.9, 3.9), ('s', [], '6H', 0.48, 0.48)... | 23 | 14 | 23 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(OC)ccc1B1NC(=O)c2ccccc2N1 | 9 | 9 | [0.14565849 0.11523438 0.29214616 0.25097658] | [0.14151261 0.26562502 0.85902577 0.39921878] | 13C NMR | 126 MHz | CDCl3 | 166.3, 159.8, 143.5, 143.4, 139.8, 134.7, 133.9, 133.5, 129.5, 128.8, 128.4, 122.4, 121.5, 118.6, 117.5, 113.0, 55.0,-1.4 | null | [(166.3, None, None), (159.8, None, None), (143.5, None, None), (143.4, None, None), (139.8, None, None), (134.7, None, None), (133.9, None, None), (133.5, None, None), (129.5, None, None), (128.8, None, None), (128.4, None, None), (122.4, None, None), (121.5, None, None), (118.6, None, None), (117.5, None, None), (113... | 22 | 19 | 18 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(OC)ccc1B1NC(=O)c2ccccc2N1 | 9 | 9 | [0.14565849 0.11523438 0.29214616 0.25097658] | [0.14151261 0.26562502 0.85902577 0.39921878] | 11B NMR | 128 MHz | CDCl3 | 31.6 | null | [(31.6, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | Cc1cccc(B2NC(=O)c3ccccc3N2)c1 | 9 | 9 | [0.1453821 0.45625001 0.256768 0.57421879] | [0.14261818 0.59765629 0.85681465 0.70781253] | 1H NMR | 400 MHz | CDCl3 | 8.28-8.24 (1H, m), 7.59-7.47 (4H, m), 7.41-7.31 (2H, m), 7.17 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 0.8 Hz), 7.13-7.09 (1H, m), 6.78 (1H, brs), 2.43 (3H, s) | null | [('m', [], '1H', 8.28, 8.24), ('m', [], '4H', 7.59, 7.47), ('m', [], '2H', 7.41, 7.31), ('ddd', ['8.0Hz', '7.2Hz', '0.8Hz'], '1H', 7.17, 7.17), ('m', [], '1H', 7.13, 7.09), ('brs', [], '1H', 6.78, 6.78), ('s', [], '3H', 2.43, 2.43)] | 13 | 11 | 13 |
10.1021_ol200764g | Cc1cccc(B2NC(=O)c3ccccc3N2)c1 | 9 | 9 | [0.1453821 0.45625001 0.256768 0.57421879] | [0.14261818 0.59765629 0.85681465 0.70781253] | 13C NMR | 126 MHz | DMSO-d6 | 166.4, 145.6, 136.7, 134.0, 133.4, 131.1, 130.4, 128.0, 127.7, 120.8, 118.8, 118.2, 21.1 | null | [(166.4, None, None), (145.6, None, None), (136.7, None, None), (134.0, None, None), (133.4, None, None), (131.1, None, None), (130.4, None, None), (128.0, None, None), (127.7, None, None), (120.8, None, None), (118.8, None, None), (118.2, None, None), (21.1, None, None)] | 14 | 14 | 13 |
10.1021_ol200764g | Cc1cccc(B2NC(=O)c3ccccc3N2)c1 | 9 | 9 | [0.1453821 0.45625001 0.256768 0.57421879] | [0.14261818 0.59765629 0.85681465 0.70781253] | 11B NMR | 128 MHz | DMSO-d6 | 33.1 | null | [(33.1, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccc(C)cc1B1NC(=O)c2ccccc2N1 | 10 | 10 | [0.14648767 0.1248047 0.30817689 0.2417969 ] | [0.14151261 0.26484376 0.85902577 0.39882814] | 1H NMR | 400 MHz | CDCl3 | 8.19-8.14 (1H, m), 7.71 (1H, d, J = 7.6 Hz), 7.47-7.32 (8H, m), 7.12-7.07 (1H, m), 7.05 (1H, brs), 6.20-6.16 (1H, m), 5.92 (1H, brs), 2.40 (3H, s), 0.46 (6H, s) | null | [('m', [], '1H', 8.19, 8.14), ('d', ['7.6Hz'], '1H', 7.71, 7.71), ('m', [], '8H', 7.47, 7.32), ('m', [], '1H', 7.12, 7.07), ('brs', [], '1H', 7.05, 7.05), ('m', [], '1H', 6.2, 6.16), ('brs', [], '1H', 5.92, 5.92), ('s', [], '3H', 2.4, 2.4), ('s', [], '6H', 0.46, 0.46)] | 23 | 14 | 23 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccc(C)cc1B1NC(=O)c2ccccc2N1 | 10 | 10 | [0.14648767 0.1248047 0.30817689 0.2417969 ] | [0.14151261 0.26484376 0.85902577 0.39882814] | 13C NMR | 126 MHz | CDCl3 | 166.3, 143.5, 140.3, 138.7, 137.7, 135.5, 133.9, 133.9, 133.5 129.5, 129.4, 128.9, 128.4, 121.7, 118.7, 117.6, 21.4,-1.38 | null | [(166.3, None, None), (133.5, None, None), (143.5, None, None), (140.3, None, None), (138.7, None, None), (137.7, None, None), (135.5, None, None), (133.9, None, None), (133.9, None, None), (129.5, None, None), (129.4, None, None), (128.9, None, None), (128.4, None, None), (121.7, None, None), (118.7, None, None), (117... | 22 | 19 | 18 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccc(C)cc1B1NC(=O)c2ccccc2N1 | 10 | 10 | [0.14648767 0.1248047 0.30817689 0.2417969 ] | [0.14151261 0.26484376 0.85902577 0.39882814] | 11B NMR | 128 MHz | CDCl3 | 32.0 | null | [(32.0, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | Cc1ccccc1B1NC(=O)c2ccccc2N1 | 10 | 10 | [0.1453821 0.44765626 0.25538604 0.56015627] | [0.14151261 0.57343754 0.85792021 0.70781253] | 1H NMR | 400 MHz | CDCl3 | 8.25-8.29 (1H, m), 7.56 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 1.6 Hz), 7.48-7.45 (1H, m), 7.39-7.34 (1H, m), 7.28-7.23 (3H, m), 7.19 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 0.8 Hz), 7.08-7.04 (1H, m), 6.60 (1H, brs), 2.49 (3H, s) | null | [('m', [], '1H', 8.29, 8.25), ('ddd', ['8.0Hz', '7.2Hz', '1.6Hz'], '1H', 7.56, 7.56), ('m', [], '1H', 7.48, 7.45), ('m', [], '1H', 7.39, 7.34), ('m', [], '3H', 7.28, 7.23), ('ddd', ['8.0Hz', '7.2Hz', '0.8Hz'], '1H', 7.19, 7.19), ('m', [], '1H', 7.08, 7.04), ('brs', [], '1H', 6.6, 6.6), ('s', [], '3H', 2.49, 2.49)] | 13 | 11 | 13 |
10.1021_ol200764g | Cc1ccccc1B1NC(=O)c2ccccc2N1 | 10 | 10 | [0.1453821 0.44765626 0.25538604 0.56015627] | [0.14151261 0.57343754 0.85792021 0.70781253] | 13C NMR | 126 MHz | DMSO-d6 | 166.9, 146.4, 141.5, 134.2, 134.0, 130.1, 130.0, 128.9, 125.7, 121.8, 119.7, 119.0, 23.1 | null | [(166.9, None, None), (146.4, None, None), (141.5, None, None), (134.2, None, None), (134.0, None, None), (130.1, None, None), (130.0, None, None), (128.9, None, None), (125.7, None, None), (121.8, None, None), (119.7, None, None), (119.0, None, None), (23.1, None, None)] | 14 | 14 | 13 |
10.1021_ol200764g | Cc1ccccc1B1NC(=O)c2ccccc2N1 | 10 | 10 | [0.1453821 0.44765626 0.25538604 0.56015627] | [0.14151261 0.57343754 0.85792021 0.70781253] | 11B NMR | 128 MHz | DMSO-d6 | 38.7 | null | [(38.7, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cccc(C)c1B1NC(=O)c2ccccc2N1 | 11 | 11 | [0.14593488 0.11347657 0.30817689 0.22714844] | [0.14151261 0.24101564 0.85792021 0.39726565] | 1H NMR | 400 MHz | CDCl3 | 7.59 (1H, d, J = 7.2 Hz), 7.46-7.41 (1H, m), 7.38 (1H, dd, J = 7.6 Hz, 7.6 Hz), 7.32-7.20 (7H, m), 7.14 (1H, ddd, J = 8.0 Hz, 7.6 Hz, 1.2 Hz), 6.88 (1H, brs), 6.44-6.40 (1H, m), 5.84 (1H, brs), 2.30 (3H, s), 0.45 (6H, s) | null | [('d', ['7.2Hz'], '1H', 7.59, 7.59), ('m', [], '1H', 7.46, 7.41), ('dd', ['7.6Hz', '7.6Hz'], '1H', 7.38, 7.38), ('m', [], '7H', 7.32, 7.2), ('ddd', ['8.0Hz', '7.6Hz', '1.2Hz'], '1H', 7.14, 7.14), ('brs', [], '1H', 6.88, 6.88), ('m', [], '1H', 6.44, 6.4), ('brs', [], '1H', 5.84, 5.84), ('s', [], '3H', 2.3, 2.3), ('s', [... | 23 | 14 | 23 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cccc(C)c1B1NC(=O)c2ccccc2N1 | 11 | 11 | [0.14593488 0.11347657 0.30817689 0.22714844] | [0.14151261 0.24101564 0.85792021 0.39726565] | 13C NMR | 126 MHz | CDCl3 | 166.0, 143.7, 141.8, 140.3, 139.8, 134.0, 133.7, 132.4, 130.6, 129.1, 128.6, 128.1, 122.0, 118.9, 117.8, 22.7,-1.7 | null | [(166.0, None, None), (143.7, None, None), (141.8, None, None), (140.3, None, None), (139.8, None, None), (134.0, None, None), (133.7, None, None), (132.4, None, None), (130.6, None, None), (129.1, None, None), (128.6, None, None), (128.1, None, None), (122.0, None, None), (118.9, None, None), (117.8, None, None), (22.... | 22 | 19 | 17 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cccc(C)c1B1NC(=O)c2ccccc2N1 | 11 | 11 | [0.14593488 0.11347657 0.30817689 0.22714844] | [0.14151261 0.24101564 0.85792021 0.39726565] | 11B NMR | 128 MHz | CDCl3 | 30.3 | null | [(30.3, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | O=C1NB(c2ccc3ccccc3c2)Nc2ccccc21 | 11 | 11 | [0.14482931 0.44609378 0.23880254 0.58515629] | [0.14040704 0.59843753 0.85681465 0.73125003] | 1H NMR | 400 MHz | CDCl3 | 8.30-8.27 (1H, m), 8.23 (1H, s), 7.97-7.87 (3H, m), 7.76-7.72 (1H, m), 7.69 (1H, brs), 7.61-7.53 (3H, m), 7.23-7.18 (1H, m), 7.15-7.14 (1H, m), 6.92 (1H, brs) | null | [('m', [], '1H', 8.3, 8.27), ('s', [], '1H', 8.23, 8.23), ('m', [], '3H', 7.97, 7.87), ('m', [], '1H', 7.76, 7.72), ('brs', [], '1H', 7.69, 7.69), ('m', [], '3H', 7.61, 7.53), ('m', [], '1H', 7.23, 7.18), ('m', [], '1H', 7.15, 7.14), ('brs', [], '1H', 6.92, 6.92)] | 13 | 13 | 13 |
10.1021_ol200764g | O=C1NB(c2ccc3ccccc3c2)Nc2ccccc21 | 11 | 11 | [0.14482931 0.44609378 0.23880254 0.58515629] | [0.14040704 0.59843753 0.85681465 0.73125003] | 13C NMR | 126 MHz | DMSO-d6 | 166.4, 145.6, 134.4, 134.1, 133.4, 132.5, 129.9, 129.6, 128.4, 128.0, 127.6, 127.0, 126.9, 126.1, 120.9, 118.9, 118.2 | null | [(166.4, None, None), (145.6, None, None), (134.4, None, None), (134.1, None, None), (133.4, None, None), (132.5, None, None), (129.9, None, None), (129.6, None, None), (128.4, None, None), (128.0, None, None), (127.6, None, None), (127.0, None, None), (126.9, None, None), (126.1, None, None), (120.9, None, None), (118... | 17 | 17 | 17 |
10.1021_ol200764g | O=C1NB(c2ccc3ccccc3c2)Nc2ccccc21 | 11 | 11 | [0.14482931 0.44609378 0.23880254 0.58515629] | [0.14040704 0.59843753 0.85681465 0.73125003] | 11B NMR | 128 MHz | DMSO-d6 | 28.9 | null | [(28.9, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc2ccccc2cc1B1NC(=O)c2ccccc2N1 | 12 | 12 | [0.1453821 0.11210938 0.29242254 0.25234376] | [0.14095983 0.26484376 0.85792021 0.42304688] | 1H NMR | 400 MHz | CDCl3 | 8.29 (1H, s), 8.21-8.17 (1H, m), 8.04 (1H, s), 7.96-7.91 (1H, m), 7.88-7.84 (1H, m), 7.62-7.55 (2H, m), 7.50-7.35 (6H, m), 7.17 (1H, brs), 7.11 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 0.8 Hz), 6.18-6.14 (1H, m), 5.96 (1H, brs), 0.57 (6H, s) | null | [('s', [], '1H', 8.29, 8.29), ('m', [], '1H', 8.21, 8.17), ('s', [], '1H', 8.04, 8.04), ('m', [], '1H', 7.96, 7.91), ('m', [], '1H', 7.88, 7.84), ('m', [], '2H', 7.62, 7.55), ('m', [], '6H', 7.5, 7.35), ('brs', [], '1H', 7.17, 7.17), ('ddd', ['8.0Hz', '7.2Hz', '0.8Hz'], '1H', 7.11, 7.11), ('m', [], '1H', 6.18, 6.14), (... | 23 | 16 | 23 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc2ccccc2cc1B1NC(=O)c2ccccc2N1 | 12 | 12 | [0.1453821 0.11210938 0.29242254 0.25234376] | [0.14095983 0.26484376 0.85792021 0.42304688] | 13C NMR | 126 MHz | CDCl3 | 166.5, 143.6, 140.2, 137.5, 136.4, 134.2, 133.7, 133.6, 133.1, 133.0, 129.7, 129.1, 128.7, 128.2, 128.0, 127.4, 127.3, 121.9, 118.9, 117.8,-1.2 | null | [(166.5, None, None), (143.6, None, None), (140.2, None, None), (137.5, None, None), (136.4, None, None), (134.2, None, None), (133.7, None, None), (133.6, None, None), (133.1, None, None), (133.0, None, None), (129.7, None, None), (129.1, None, None), (128.7, None, None), (128.2, None, None), (128.0, None, None), (127... | 25 | 22 | 21 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc2ccccc2cc1B1NC(=O)c2ccccc2N1 | 12 | 12 | [0.1453821 0.11210938 0.29242254 0.25234376] | [0.14095983 0.26484376 0.85792021 0.42304688] | 11B NMR | 128 MHz | CDCl3 | 30.1 | null | [(30.1, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | O=C1NB(c2cccc3ccccc23)Nc2ccccc21 | 12 | 12 | [0.14565849 0.47031252 0.25842636 0.58359377] | [0.14151261 0.59687504 0.85847301 0.73203131] | 1H NMR | 400 MHz | DMSO-d6 | 9.66 (1H, s), 9.43 (1H, s), 8.07 (1H, dd, J = 8.0 Hz, 1.2 Hz), 8.04-7.94 (3H, m), 7.74-7.69 (1H, m), 7.61-7.51 (4H, m), 7.35 (1H, d, J = 8.0 Hz), 7.18-7.12 (1H, m) | null | [('s', [], '1H', 9.66, 9.66), ('s', [], '1H', 9.43, 9.43), ('dd', ['8.0Hz', '1.2Hz'], '1H', 8.07, 8.07), ('m', [], '3H', 8.04, 7.94), ('m', [], '1H', 7.74, 7.69), ('m', [], '4H', 7.61, 7.51), ('d', ['8.0Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.18, 7.12)] | 13 | 13 | 13 |
10.1021_ol200764g | O=C1NB(c2cccc3ccccc23)Nc2ccccc21 | 12 | 12 | [0.14565849 0.47031252 0.25842636 0.58359377] | [0.14151261 0.59687504 0.85847301 0.73203131] | 13C NMR | 126 MHz | DMSO-d6 | 167.0, 146.4, 136.0, 135.3, 134.3, 133.7, 132.6, 130.0, 129.3, 128.9, 127.0, 126.6, 126.2, 121.9, 119.9, 119.1 | null | [(167.0, None, None), (146.4, None, None), (136.0, None, None), (135.3, None, None), (134.3, None, None), (133.7, None, None), (132.6, None, None), (130.0, None, None), (129.3, None, None), (128.9, None, None), (127.0, None, None), (126.6, None, None), (126.2, None, None), (121.9, None, None), (119.9, None, None), (119... | 17 | 17 | 16 |
10.1021_ol200764g | O=C1NB(c2cccc3ccccc23)Nc2ccccc21 | 12 | 12 | [0.14565849 0.47031252 0.25842636 0.58359377] | [0.14151261 0.59687504 0.85847301 0.73203131] | 11B NMR | 128 MHz | DMSO-d6 | 33.3 | null | [(33.3, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | O=C1NB(c2ccsc2)Nc2ccccc21 | 13 | 13 | [0.1453821 0.49687503 0.23907894 0.60625003] | [0.14095983 0.62265631 0.85681465 0.77890631] | 1H NMR | 400 MHz | CDCl3 | 8.27-8.22 (1H, m), 7.84 (1H, dd, J = 2.8 Hz, 1.2 Hz), 7.61 (1H, brs), 7.55 (1H, ddd, J = 8.4 Hz, 7.2 Hz, 1.6 Hz), 7.50 (1H, dd, J = 4.8 Hz, 2.4 Hz), 7.41 (1H, dd, J = 4.8 Hz, 1.2 Hz), 7.17 (1H, ddd, J = 8.0 Hz, 7.6 Hz, 1.2 Hz), 7.10 (1H, ddd, J = 8.0 Hz, 0.8 Hz, 0.4 Hz), 6.72 (1H, brs) | null | [('m', [], '1H', 8.27, 8.22), ('dd', ['2.8Hz', '1.2Hz'], '1H', 7.84, 7.84), ('brs', [], '1H', 7.61, 7.61), ('ddd', ['8.4Hz', '7.2Hz', '1.6Hz'], '1H', 7.55, 7.55), ('dd', ['4.8Hz', '2.4Hz'], '1H', 7.5, 7.5), ('dd', ['4.8Hz', '1.2Hz'], '1H', 7.41, 7.41), ('ddd', ['8.0Hz', '7.6Hz', '1.2Hz'], '1H', 7.17, 7.17), ('ddd', ['8... | 9 | 9 | 9 |
10.1021_ol200764g | O=C1NB(c2ccsc2)Nc2ccccc21 | 13 | 13 | [0.1453821 0.49687503 0.23907894 0.60625003] | [0.14095983 0.62265631 0.85681465 0.77890631] | 13C NMR | 126 MHz | DMSO-d6 | 166.3, 145.5, 134.9, 133.4, 131.7, 128.0, 126.1, 120.7, 118.8, 118.0 | null | [(166.3, None, None), (145.5, None, None), (134.9, None, None), (133.4, None, None), (131.7, None, None), (128.0, None, None), (126.1, None, None), (120.7, None, None), (118.8, None, None), (118.0, None, None)] | 11 | 11 | 10 |
10.1021_ol200764g | O=C1NB(c2ccsc2)Nc2ccccc21 | 13 | 13 | [0.1453821 0.49687503 0.23907894 0.60625003] | [0.14095983 0.62265631 0.85681465 0.77890631] | 11B NMR | 128 MHz | DMSO-d6 | 27.2 | null | [(27.2, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1sccc1B1NC(=O)c2ccccc2N1 | 14 | 14 | [0.14621127 0.11679688 0.30264905 0.22617188] | [0.14151261 0.24101564 0.85902577 0.39882814] | 13C NMR | 126 MHz | CDCl3 | 166.6, 144.8, 143.9, 138.9, 134.2, 134.1, 133.7, 131.2, 130.2, 129.0, 128.8, 121.8, 118.8, 117.5,-0.81 | null | [(166.6, None, None), (144.8, None, None), (143.9, None, None), (138.9, None, None), (134.2, None, None), (134.1, None, None), (133.7, None, None), (131.2, None, None), (130.2, None, None), (129.0, None, None), (128.8, None, None), (121.8, None, None), (118.8, None, None), (117.5, None, None), (-0.81, None, None)] | 19 | 16 | 15 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1sccc1B1NC(=O)c2ccccc2N1 | 14 | 14 | [0.14621127 0.11679688 0.30264905 0.22617188] | [0.14151261 0.24101564 0.85902577 0.39882814] | 11B NMR | 128 MHz | CDCl3 | 28.3 | null | [(28.3, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1csc([Si](C)(C)c2ccccc2)c1B1NC(=O)c2ccccc2N1 | 14 | 14 | [0.14593488 0.47265629 0.35433432 0.58203129] | [0.14151261 0.59687504 0.85736746 0.73125003] | 1H NMR | 400 MHz | CDCl3 | 8.10 (1H, d, J = 8.0 Hz), 7.95 (1H, s), 7.49-7.23 (11H, m), 7.09 (1H, dd, J = 7.6 Hz, 7.6 Hz), 6.18 (1H, d, J = 8.0 Hz), 5.62 (1H, brs), 0.54 (6H, s), 0.47 (6H, s) | null | [('d', ['8.0Hz'], '1H', 8.1, 8.1), ('s', [], '1H', 7.95, 7.95), ('m', [], '11H', 7.49, 7.23), ('dd', ['7.6Hz', '7.6Hz'], '1H', 7.09, 7.09), ('d', ['8.0Hz'], '1H', 6.18, 6.18), ('brs', [], '1H', 5.62, 5.62), ('s', [], '6H', 0.54, 0.54), ('s', [], '6H', 0.47, 0.47)] | 29 | 15 | 28 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1csc([Si](C)(C)c2ccccc2)c1B1NC(=O)c2ccccc2N1 | 14 | 14 | [0.14593488 0.47265629 0.35433432 0.58203129] | [0.14151261 0.59687504 0.85736746 0.73125003] | 13C NMR | 126 MHz | CDCl3 | 165.5, 145.8, 145.5, 143.5, 139.6, 138.9, 138.4, 134.0, 133.9, 133.5, 129.7, 129.5, 129.0, 128.2, 128.2, 121.8, 118.7, 117.6,-0.65,-1.38 | null | [(165.5, None, None), (145.8, None, None), (145.5, None, None), (143.5, None, None), (139.6, None, None), (138.9, None, None), (138.4, None, None), (134.0, None, None), (133.9, None, None), (133.5, None, None), (129.7, None, None), (129.5, None, None), (129.0, None, None), (128.2, None, None), (128.2, None, None), (121... | 27 | 21 | 20 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1csc([Si](C)(C)c2ccccc2)c1B1NC(=O)c2ccccc2N1 | 14 | 14 | [0.14593488 0.47265629 0.35433432 0.58203129] | [0.14151261 0.59687504 0.85736746 0.73125003] | 11B NMR | 128 MHz | CDCl3 | 30.0 | null | [(30.0, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1csc([Si](C)(C)c2ccccc2)c1 | 14 | 14 | [0.14648767 0.76562507 0.35212318 0.81250007] | [0.14206539 0.83437501 0.8557091 0.89687501] | 13C NMR | 126 MHz | CDCl3 | 140.4, 140.3, 139.1, 138.6, 138.6, 138.2, 134.1, 134.0, 129.4, 129.2, 128.0, 127.9, 0.94,-1.45 | null | [(140.4, None, None), (140.3, None, None), (139.1, None, None), (138.6, None, None), (138.6, None, None), (138.2, None, None), (134.1, None, None), (134.0, None, None), (129.4, None, None), (129.2, None, None), (128.0, None, None), (127.9, None, None), (0.94, None, None), (-1.45, None, None)] | 20 | 14 | 14 |
10.1021_ol200764g | O=C1NB(c2ccc(Br)cc2)Nc2ccccc21 | 15 | 15 | [0.1452439 0.18740236 0.23921711 0.32109378] | [0.14151261 0.33574222 0.85902577 0.46875004] | 1H NMR | 400 MHz | DMSO-d6 | 9.77 (1H, s), 9.38 (1H, s), 8.03-7.97 (3H, m), 7.68-7.64 (2H, m), 7.57 (1H, ddd, J = 8.4 Hz, 7.2 Hz, 1.6 Hz), 7.43-7.39 (1H, m), 7.11 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 1.2 Hz) | null | [('s', [], '1H', 9.77, 9.77), ('s', [], '1H', 9.38, 9.38), ('m', [], '3H', 8.03, 7.97), ('m', [], '2H', 7.68, 7.64), ('ddd', ['8.4Hz', '7.2Hz', '1.6Hz'], '1H', 7.57, 7.57), ('m', [], '1H', 7.43, 7.39), ('ddd', ['8.0Hz', '7.2Hz', '1.2Hz'], '1H', 7.11, 7.11)] | 10 | 8 | 10 |
10.1021_ol200764g | O=C1NB(c2ccc(Br)cc2)Nc2ccccc21 | 15 | 15 | [0.1452439 0.18740236 0.23921711 0.32109378] | [0.14151261 0.33574222 0.85902577 0.46875004] | 13C NMR | 126 MHz | DMSO-d6 | 166.2, 145.3, 135.4, 133.4, 130.8, 127.9, 124.7, 121.0, 118.8, 118.2 | null | [(166.2, None, None), (145.3, None, None), (135.4, None, None), (133.4, None, None), (130.8, None, None), (127.9, None, None), (124.7, None, None), (121.0, None, None), (118.8, None, None), (118.2, None, None)] | 13 | 11 | 10 |
10.1021_ol200764g | O=C1NB(c2ccc(Br)cc2)Nc2ccccc21 | 15 | 15 | [0.1452439 0.18740236 0.23921711 0.32109378] | [0.14151261 0.33574222 0.85902577 0.46875004] | 11B NMR | 128 MHz | DMSO-d6 | 31.4 | null | [(31.4, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(-c2ccc(C)cc2)ccc1B1NC(=O)c2ccccc2N1 | 15 | 15 | [0.14510571 0.54375003 0.29297534 0.72500001] | [0.14151261 0.73906253 0.85902577 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 8.20-8.16 (1H, m), 8.01 (1H, dd, J = 1.6 Hz, 0.8 Hz), 7.69 (1H, dd, J = 7.6 Hz, 2.0 Hz), 7.60 (1H, dd, J = 7.6 Hz, 0.4 Hz), 7.59-7.55 (2H, m), 7.50-7.46 (2H, m), 7.44-7.35 (4H, m), 7.34-7.29 (2H, m), 7.14-7.07 (2H, m), 6.20 (1H, dd, J = 8.0 Hz, 0.8 Hz), 5.96 (1H, brs), 2.43 (3H, s), 0.53 (6H, s) | null | [('m', [], '1H', 8.2, 8.16), ('dd', ['1.6Hz', '0.8Hz'], '1H', 8.01, 8.01), ('dd', ['7.6Hz', '2.0Hz'], '1H', 7.69, 7.69), ('dd', ['7.6Hz', '0.4Hz'], '1H', 7.6, 7.6), ('m', [], '2H', 7.59, 7.55), ('m', [], '2H', 7.5, 7.46), ('m', [], '4H', 7.44, 7.35), ('m', [], '2H', 7.34, 7.29), ('m', [], '2H', 7.14, 7.07), ('dd', ['8.... | 27 | 16 | 27 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(-c2ccc(C)cc2)ccc1B1NC(=O)c2ccccc2N1 | 15 | 15 | [0.14510571 0.54375003 0.29297534 0.72500001] | [0.14151261 0.73906253 0.85902577 0.89843757] | 13C NMR | 126 MHz | CDCl3 | 166.5, 143.6, 142.2, 141.4, 140.1, 138.1, 137.7, 134.1, 134.0, 133.7, 133.6, 129.8, 129.6, 129.1, 128.6, 127.5, 127.2, 121.9, 118.8, 117.7, 21.3,-1.2 | null | [(166.5, None, None), (143.6, None, None), (142.2, None, None), (141.4, None, None), (140.1, None, None), (138.1, None, None), (137.7, None, None), (134.1, None, None), (134.0, None, None), (133.7, None, None), (133.6, None, None), (129.8, None, None), (129.6, None, None), (129.1, None, None), (128.6, None, None), (127... | 28 | 23 | 22 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1cc(-c2ccc(C)cc2)ccc1B1NC(=O)c2ccccc2N1 | 15 | 15 | [0.14510571 0.54375003 0.29297534 0.72500001] | [0.14151261 0.73906253 0.85902577 0.89843757] | 11B NMR | 128 MHz | CDCl3 | 30.3 | null | [(30.3, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | O=C1NB(c2cccc(Br)c2)Nc2ccccc21 | 16 | 16 | [0.14621127 0.20156251 0.25262213 0.31953126] | [0.14151261 0.33593754 0.85792021 0.46953128] | 1H NMR | 400 MHz | CDCl3 | 8.26 (1H, d, J = 7.6 Hz), 7.83 (1H, s), 7.68-7.49 (4H, m), 7.37 (1H, dd, J = 7.6 Hz, 7.6 Hz), 7.20 (1H, dd, J = 7.6 Hz, 7.6 Hz), 7.12 (1H, d, J = 7.6 Hz), 6.77 (1H, brs) | null | [('d', ['7.6Hz'], '1H', 8.26, 8.26), ('s', [], '1H', 7.83, 7.83), ('m', [], '4H', 7.68, 7.49), ('dd', ['7.6Hz', '7.6Hz'], '1H', 7.37, 7.37), ('dd', ['7.6Hz', '7.6Hz'], '1H', 7.2, 7.2), ('d', ['7.6Hz'], '1H', 7.12, 7.12), ('brs', [], '1H', 6.77, 6.77)] | 10 | 10 | 10 |
10.1021_ol200764g | O=C1NB(c2cccc(Br)c2)Nc2ccccc21 | 16 | 16 | [0.14621127 0.20156251 0.25262213 0.31953126] | [0.14151261 0.33593754 0.85792021 0.46953128] | 13C NMR | 126 MHz | DMSO-d6 | 166.3, 145.3, 135.8, 135.4, 133.4, 133.2, 132.2, 130.1, 128.0, 122.2, 121.0, 118.9, 118.2 | null | [(166.3, None, None), (145.3, None, None), (135.8, None, None), (135.4, None, None), (133.4, None, None), (133.2, None, None), (132.2, None, None), (130.1, None, None), (128.0, None, None), (122.2, None, None), (121.0, None, None), (118.9, None, None), (118.2, None, None)] | 13 | 13 | 13 |
10.1021_ol200764g | O=C1NB(c2cccc(Br)c2)Nc2ccccc21 | 16 | 16 | [0.14621127 0.20156251 0.25262213 0.31953126] | [0.14151261 0.33593754 0.85792021 0.46953128] | 11B NMR | 128 MHz | DMSO-d6 | 28.5 | null | [(28.5, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccc(-c2ccc(C)cc2)cc1B1NC(=O)c2ccccc2N1 | 17 | 17 | [0.14621127 0.13759766 0.3551635 0.27656251] | [0.14151261 0.28984376 0.85792021 0.47031252] | 1H NMR | 400 MHz | CDCl3 | 7.87 (1H, dd, J = 7.6 Hz, 0.4 Hz), 7.76 (1H, d, J = 1.6 Hz), 7.72 (1H, dd, J = 7.6 Hz, 2.0 Hz), 7.56-7.52 (2H, m), 7.51-7.46 (2H, m), 7.46-7.35 (5H, m), 7.28 (2H, d, J = 8.0 Hz), 7.19 (1H, brs), 7.11 (1H, ddd, J = 8.0 Hz, 7.2 Hz, 0.8 Hz), 6.23 (1H, dd, J = 8.0 Hz, 0.8 Hz), 6.01 (1H, brs), 2.41 (3H, s), 0.52 (6H, s) | null | [('dd', ['7.6Hz', '0.4Hz'], '1H', 7.87, 7.87), ('d', ['1.6Hz'], '1H', 7.76, 7.76), ('dd', ['7.6Hz', '2.0Hz'], '1H', 7.72, 7.72), ('m', [], '2H', 7.56, 7.52), ('m', [], '2H', 7.51, 7.46), ('m', [], '5H', 7.46, 7.35), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('brs', [], '1H', 7.19, 7.19), ('ddd', ['8.0Hz', '7.2Hz', '0.8Hz'], ... | 27 | 16 | 27 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccc(-c2ccc(C)cc2)cc1B1NC(=O)c2ccccc2N1 | 17 | 17 | [0.14621127 0.13759766 0.3551635 0.27656251] | [0.14151261 0.28984376 0.85792021 0.47031252] | 13C NMR | 126 MHz | CDCl3 | 166.5, 143.6, 141.5, 140.2, 139.8, 137.7, 137.7, 136.1, 134.2, 133.7, 131.6, 129.8, 129.6, 129.1, 128.6, 127.2, 127.1, 121.9, 118.9, 117.7, 21.3,-1.2 | null | [(166.5, None, None), (143.6, None, None), (141.5, None, None), (140.2, None, None), (139.8, None, None), (137.7, None, None), (137.7, None, None), (136.1, None, None), (134.2, None, None), (133.7, None, None), (131.6, None, None), (129.8, None, None), (129.6, None, None), (129.1, None, None), (128.6, None, None), (127... | 28 | 23 | 22 |
10.1021_ol200764g | [Si](C)(C)(c1ccccc1)c1ccc(-c2ccc(C)cc2)cc1B1NC(=O)c2ccccc2N1 | 17 | 17 | [0.14621127 0.13759766 0.3551635 0.27656251] | [0.14151261 0.28984376 0.85792021 0.47031252] | 11B NMR | 128 MHz | CDCl3 | 29.8 | null | [(29.8, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | CN1B(c2ccccc2)NC(=O)c2ccccc21 | 17 | 17 | [0.14482931 0.52421878 0.23935531 0.63828131] | [0.13985426 0.64687501 0.85792021 0.77968751] | 1H NMR | 400 MHz | CDCl3 | 8.36 (1H, ddd, J = 7.6 Hz, 1.6 Hz, 0.4 Hz), 7.69 (1H, ddd, J = 8.4 Hz, 7.2 Hz, 1.6 Hz), 7.61-7.56 (2H, m), 7.50-7.44 (3H, m), 7.32 (1H, d, J = 8.0 Hz), 7.28-7.21 (2H, m), 3.40 (3H, s) | null | [('ddd', ['7.6Hz', '1.6Hz', '0.4Hz'], '1H', 8.36, 8.36), ('ddd', ['8.4Hz', '7.2Hz', '1.6Hz'], '1H', 7.69, 7.69), ('m', [], '2H', 7.61, 7.56), ('m', [], '3H', 7.5, 7.44), ('d', ['8.0Hz'], '1H', 7.32, 7.32), ('m', [], '2H', 7.28, 7.21), ('s', [], '3H', 3.4, 3.4)] | 13 | 9 | 13 |
10.1021_ol200764g | CN1B(c2ccccc2)NC(=O)c2ccccc21 | 17 | 17 | [0.14482931 0.52421878 0.23935531 0.63828131] | [0.13985426 0.64687501 0.85792021 0.77968751] | 13C NMR | 126 MHz | DMSO-d6 | 165.2, 146.4, 133.7, 133.1, 129.0, 128.4, 127.7, 121.2, 120.0, 115.2, 34.3 | null | [(165.2, None, None), (146.4, None, None), (133.7, None, None), (133.1, None, None), (129.0, None, None), (128.4, None, None), (127.7, None, None), (121.2, None, None), (120.0, None, None), (115.2, None, None), (34.3, None, None)] | 14 | 12 | 11 |
10.1021_ol200764g | CN1B(c2ccccc2)NC(=O)c2ccccc21 | 17 | 17 | [0.14482931 0.52421878 0.23935531 0.63828131] | [0.13985426 0.64687501 0.85792021 0.77968751] | 11B NMR | 128 MHz | DMSO-d6 | 31.5 | null | [(31.5, None, None)] | 1 | 1 | 1 |
10.1021_ol200764g | CN1B(c2ccccc2)Nc2ccccc2C1=O | 18 | 18 | [0.14565849 0.12031251 0.23907894 0.2341797 ] | [0.14151261 0.24121096 0.85736746 0.37324219] | 1H NMR | 400 MHz | CDCl3 | 8.33-8.28 (1H, m), 7.63-7.56 (2H, m), 7.54-7.48 (1H, m), 7.48-7.42 (3H, m), 7.20-7.14 (1H, m), 7.02 (1H, d, J = 8.0 Hz), 6.61 (1H, brs), 3.29 (3H, s) | null | [('m', [], '1H', 8.33, 8.28), ('m', [], '2H', 7.63, 7.56), ('m', [], '1H', 7.54, 7.48), ('m', [], '3H', 7.48, 7.42), ('m', [], '1H', 7.2, 7.14), ('d', ['8.0Hz'], '1H', 7.02, 7.02), ('brs', [], '1H', 6.61, 6.61), ('s', [], '3H', 3.29, 3.29)] | 13 | 9 | 13 |
10.1021_ol200764g | CN1B(c2ccccc2)Nc2ccccc2C1=O | 18 | 18 | [0.14565849 0.12031251 0.23907894 0.2341797 ] | [0.14151261 0.24121096 0.85736746 0.37324219] | 13C NMR | 126 MHz | DMSO-d6 | 166.2, 144.3, 135.3, 133.0, 132.8, 129.1, 128.0, 127.7, 121.0, 118.2, 117.8, 31.5 | null | [(166.2, None, None), (144.3, None, None), (135.3, None, None), (133.0, None, None), (132.8, None, None), (129.1, None, None), (128.0, None, None), (127.7, None, None), (121.0, None, None), (118.2, None, None), (117.8, None, None), (31.5, None, None)] | 14 | 12 | 12 |
10.1021_ol200764g | CN1B(c2ccccc2)Nc2ccccc2C1=O | 18 | 18 | [0.14565849 0.12031251 0.23907894 0.2341797 ] | [0.14151261 0.24121096 0.85736746 0.37324219] | 11B NMR | 128 MHz | DMSO-d6 | 31.5 | null | [(31.5, None, None)] | 1 | 1 | 1 |
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