Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccc(F)cc2/C1=C\c1ccccc1 | 12 | 12 | [0.15326867 0.30859375 0.29687175 0.44179689] | [0.14802163 0.45234376 0.84946742 0.63828131] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 7.2 Hz, 2H), 7.39-7.48 (m, 3H), 7.36-7.33 (m, 2H), 6.76 (dd, J = 8.4, 2.2 Hz, 1H), 6.66 (td, J = 9.1, 2.3 Hz, 1H), 5.42 (s, 1H), 5.07 (s, 1H), 2.38 (s, 3H), 2.10 (s, 3H) | null | [('d', ['7.2Hz'], '2H', 7.52, 7.52), ('m', [], '3H', 7.48, 7.39), ('m', [], '2H', 7.36, 7.33), ('dd', ['8.4Hz', '2.2Hz'], '1H', 6.76, 6.76), ('td', ['9.1Hz', '2.3Hz'], '1H', 6.66, 6.66), ('s', [], '1H', 5.42, 5.42), ('s', [], '1H', 5.07, 5.07), ('s', [], '3H', 2.38, 2.38), ('s', [], '3H', 2.1, 2.1)] | 17 | 10 | 17 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccc(F)cc2/C1=C\c1ccccc1 | 12 | 12 | [0.15326867 0.30859375 0.29687175 0.44179689] | [0.14802163 0.45234376 0.84946742 0.63828131] | 13C NMR | 100 MHz | CDCl3 | 168.2, 162.9 (d, 1JCF = 246.6 Hz), 145.3 (d, 3JCF = 2.5 Hz), 139.5 (d, 2JCF = 12.0 Hz), 136.6, 136.2, 135.8, 133.8, 132.6, 129.3, 128.6, 128.4, 124.7, 124.6, 119.1, 112.2, 111.9, 105.3, 105.0, 23.5, 20.6 | null | [(168.2, None, None), (162.9, 'd', 246.6), (145.3, 'd', 2.5), (139.5, 'd', 12.0), (136.6, None, None), (136.2, None, None), (135.8, None, None), (133.8, None, None), (132.6, None, None), (129.3, None, None), (128.6, None, None), (128.4, None, None), (124.7, None, None), (124.6, None, None), (119.1, None, None), (112.2,... | 21 | 19 | 21 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2C1=Cc1ccc(OC)cc1 | 12 | 12 | [0.15188787 0.67343756 0.27008423 0.83046876] | [0.14802163 0.84218751 0.84836274 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.56 (d, J = 7.7 Hz, 1H), 7.49 (d, J = 8.5 Hz, 2H), 7.25 (s, 1H), 7.19 (t, J = 7.4 Hz, 1H), 7.04 (d, J = 7.4 Hz, 1H), 7.00-6.94(m, 3H), 5.37 (s, 1H), 5.02 (s, 1H), 3.85 (s, 3H), 2.35 (s, 3H), 2.07 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 7.56, 7.56), ('d', ['8.5Hz'], '2H', 7.49, 7.49), ('s', [], '1H', 7.25, 7.25), ('t', ['7.4Hz'], '1H', 7.19, 7.19), ('d', ['7.4Hz'], '1H', 7.04, 7.04), ('m', [], '3H', 7.0, 6.94), ('s', [], '1H', 5.37, 5.37), ('s', [], '1H', 5.02, 5.02), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 2.35, 2.35), ('... | 20 | 11 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2C1=Cc1ccc(OC)cc1 | 12 | 12 | [0.15188787 0.67343756 0.27008423 0.83046876] | [0.14802163 0.84218751 0.84836274 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 168.3, 159.8, 145.7, 137.2, 136.6, 135.7, 133.8, 132.6, 131.1, 130.9, 129.1, 127.6, 125.6, 123.2, 118.6, 117.5,113.9, 55.3, 23.6, 20.7 | null | [(168.3, None, None), (159.8, None, None), (145.7, None, None), (137.2, None, None), (136.6, None, None), (135.7, None, None), (133.8, None, None), (132.6, None, None), (131.1, None, None), (130.9, None, None), (129.1, None, None), (127.6, None, None), (125.6, None, None), (123.2, None, None), (118.6, None, None), (117... | 22 | 20 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccc(C)cc1 | 13 | 13 | [0.15133554 0.21015626 0.27063657 0.35156254] | [0.1474693 0.36328129 0.85001971 0.54765628] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 7.7 Hz, 1H), 7.43 (d, J = 7.7 Hz, 2H), 7.28 (s, 1H), 7.22 (d, J = 7.6 Hz, 2H), 7.17 (d, J = 7.3 Hz, 1H), 7.04 (d, J = 7.4 Hz, 1H), 6.97 (t, J = 7.5 Hz, 1H), 5.38 (s, 1H), 5.03 (s, 1H), 2.41 (s, 3H), 2.35 (s, 3H), 2.07 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 7.5, 7.5), ('d', ['7.7Hz'], '2H', 7.43, 7.43), ('s', [], '1H', 7.28, 7.28), ('d', ['7.6Hz'], '2H', 7.22, 7.22), ('d', ['7.3Hz'], '1H', 7.17, 7.17), ('d', ['7.4Hz'], '1H', 7.04, 7.04), ('t', ['7.5Hz'], '1H', 6.97, 6.97), ('s', [], '1H', 5.38, 5.38), ('s', [], '1H', 5.03, 5.03), ('s', [], '3H', 2.... | 20 | 11 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccc(C)cc1 | 13 | 13 | [0.15133554 0.21015626 0.27063657 0.35156254] | [0.1474693 0.36328129 0.85001971 0.54765628] | 13C NMR | 100 MHz | CDCl3 | 168.3, 146.0, 138.3, 137.2, 136.5, 136.3, 134.0, 133.9, 132.7, 130.8, 129.4, 129.2, 127.7, 125.6, 123.4, 118.7, 117.5, 23.6, 21.4, 20.7 | null | [(168.3, None, None), (146.0, None, None), (138.3, None, None), (137.2, None, None), (136.5, None, None), (136.3, None, None), (134.0, None, None), (133.9, None, None), (132.7, None, None), (130.8, None, None), (129.4, None, None), (129.2, None, None), (127.7, None, None), (125.6, None, None), (123.4, None, None), (118... | 22 | 20 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccc(F)cc1 | 13 | 13 | [0.15133554 0.58242189 0.2703604 0.73085939] | [0.14691699 0.74218757 0.84836274 0.87968753] | 1H NMR | 400 MHz | CDCl3 | 7.48 (dd, J = 8.3, 5.8 Hz, 2H), 7.35 (d, J = 7.7 Hz, 1H), 7.19 (t, J = 7.5 Hz, 1H), 7.11 (t, J = 8.7 Hz, 3H), 7.04 (d, J = 7.4 Hz, 1H), 6.97 (t, J = 7.6 Hz, 1H), 5.38 (s, 1H), 5.03 (s, 1H), 2.35 (s, 3H), 2.07 (s, 3H) | null | [('dd', ['8.3Hz', '5.8Hz'], '2H', 7.48, 7.48), ('d', ['7.7Hz'], '1H', 7.35, 7.35), ('t', ['7.5Hz'], '1H', 7.19, 7.19), ('t', ['8.7Hz'], '3H', 7.11, 7.11), ('d', ['7.4Hz'], '1H', 7.04, 7.04), ('t', ['7.6Hz'], '1H', 6.97, 6.97), ('s', [], '1H', 5.38, 5.38), ('s', [], '1H', 5.03, 5.03), ('s', [], '3H', 2.35, 2.35), ('s', ... | 17 | 10 | 17 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccc(F)cc1 | 13 | 13 | [0.15133554 0.58242189 0.2703604 0.73085939] | [0.14691699 0.74218757 0.84836274 0.87968753] | 13C NMR | 100 MHz | CDCl3 | 168.2, 162.6 (d, 1JCF = 248.3 Hz), 146.4, 137.2 (d, 2JCF = 28.5 Hz), 136.4, 132.8 (d, 3JCF = 3.4 Hz), 132.5, 132.4, 131.2, 131.1, 130.6, 127.9, 125.8, 123.2, 118.8,117.7, 115.7, 115.4, 23.5, 20.6 | null | [(168.2, None, None), (162.6, 'd', 248.3), (146.4, None, None), (137.2, 'd', 28.5), (136.4, None, None), (132.8, 'd', 3.4), (132.5, None, None), (132.4, None, None), (131.2, None, None), (131.1, None, None), (130.6, None, None), (127.9, None, None), (125.8, None, None), (123.2, None, None), (118.8, None, None), (117.7,... | 21 | 19 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccc(Cl)cc1 | 14 | 14 | [0.15105939 0.15986329 0.27698822 0.3074219 ] | [0.14691699 0.31914065 0.85057205 0.48085939] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, J = 8.3 Hz, 2H), 7.40 (s, 1H), 7.37 (t, J = 6.6Hz,2H), 7.20 (t,J = 5.8 Hz,2H), 7.04 (d, J = 7.4 Hz, 1H), 6.98 (t, J = 7.6 Hz, 1H), 5.38 (s, 1H), 5.03 (s, 1H), 2.35 (s, 3H), 2.07 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.45, 7.45), ('s', [], '1H', 7.4, 7.4), ('t', ['6.6Hz'], '2H', 7.37, 7.37), ('t', ['5.8Hz'], '2H', 7.2, 7.2), ('d', ['7.4Hz'], '1H', 7.04, 7.04), ('t', ['7.6Hz'], '1H', 6.98, 6.98), ('s', [], '1H', 5.38, 5.38), ('s', [], '1H', 5.03, 5.03), ('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 2.07, 2.07)... | 17 | 10 | 17 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccc(Cl)cc1 | 14 | 14 | [0.15105939 0.15986329 0.27698822 0.3074219 ] | [0.14691699 0.31914065 0.85057205 0.48085939] | 13C NMR | 100 MHz | CDCl3 | 168.2, 146.6, 137.4, 137.4, 136.3, 135.3, 134.2, 132.4, 132.0, 130.7, 130.6, 128.7, 128.1, 125.8, 123.3, 118.9, 117.7, 23.5, 20.7 | null | [(168.2, None, None), (146.6, None, None), (137.4, None, None), (137.4, None, None), (136.3, None, None), (135.3, None, None), (134.2, None, None), (132.4, None, None), (132.0, None, None), (130.7, None, None), (130.6, None, None), (128.7, None, None), (128.1, None, None), (125.8, None, None), (123.3, None, None), (118... | 21 | 19 | 19 |
10.1002_asia.201500236 | COC(=O)c1ccc(/C=C2/C(C(=C)C)=C(OC(C)=O)c3ccccc32)cc1 | 14 | 14 | [0.1516117 0.51484379 0.31924067 0.66171881] | [0.14857395 0.67421876 0.84946742 0.86015628] | 1H NMR | 400 MHz | CDCl3 | 8.11 (d, J = 8.3 Hz, 2H), 7.60 (d, J = 8.2 Hz, 2H), 7.30 (d, J = 8.7 Hz, 2H), 7.21 (t, J = 7.5 Hz, 1H), 7.04 (d, J = 7.4 Hz, 1H), 6.96 (t, J = 7.6 Hz, 1H), 5.40 (s, 1H), 5.05 (s, 1H), 3.96 (s, 3H), 2.38 (s, 3H), 2.08 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 8.11, 8.11), ('d', ['8.2Hz'], '2H', 7.6, 7.6), ('d', ['8.7Hz'], '2H', 7.3, 7.3), ('t', ['7.5Hz'], '1H', 7.21, 7.21), ('d', ['7.4Hz'], '1H', 7.04, 7.04), ('t', ['7.6Hz'], '1H', 6.96, 6.96), ('s', [], '1H', 5.4, 5.4), ('s', [], '1H', 5.05, 5.05), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 2.38, ... | 20 | 11 | 20 |
10.1002_asia.201500236 | COC(=O)c1ccc(/C=C2/C(C(=C)C)=C(OC(C)=O)c3ccccc32)cc1 | 14 | 14 | [0.1516117 0.51484379 0.31924067 0.66171881] | [0.14857395 0.67421876 0.84946742 0.86015628] | 13C NMR | 100 MHz | CDCl3 | 168.2, 166.8, 147.0, 141.8, 138.1, 137.4, 136.2, 132.4, 132.0, 130.5, 129.7, 129.7, 129.3, 128.2, 125.9, 123.4, 118.9, 117.8, 52.2, 23.5, 20.7 | null | [(168.2, None, None), (166.8, None, None), (147.0, None, None), (141.8, None, None), (138.1, None, None), (137.4, None, None), (136.2, None, None), (132.4, None, None), (132.0, None, None), (130.5, None, None), (129.7, None, None), (129.7, None, None), (129.3, None, None), (128.2, None, None), (125.9, None, None), (123... | 23 | 21 | 21 |
10.1002_asia.201500236 | [N+](c1ccc(/C=C2/C(C(=C)C)=C(OC(C)=O)c3ccccc32)cc1)(=O)[O-] | 15 | 15 | [0.15133554 0.08632813 0.28996775 0.23300782] | [0.14691699 0.24570315 0.84836274 0.40742188] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 7.9 Hz, 2H), 7.66 (d, J = 8.0 Hz, 2H), 7.25-7.20 (m, 3H), 7.05 (d, J = 7.4 Hz, 1H), 6.97 (t, J = 7.5 Hz, 1H), 5.42 (s, 1H), 5.05 (s, 1H), 2.37 (s, 3H), 2.08 (s, 3H) | null | [('d', ['7.9Hz'], '2H', 8.27, 8.27), ('d', ['8.0Hz'], '2H', 7.66, 7.66), ('m', [], '3H', 7.25, 7.2), ('d', ['7.4Hz'], '1H', 7.05, 7.05), ('t', ['7.5Hz'], '1H', 6.97, 6.97), ('s', [], '1H', 5.42, 5.42), ('s', [], '1H', 5.05, 5.05), ('s', [], '3H', 2.37, 2.37), ('s', [], '3H', 2.08, 2.08)] | 17 | 10 | 17 |
10.1002_asia.201500236 | [N+](c1ccc(/C=C2/C(C(=C)C)=C(OC(C)=O)c3ccccc32)cc1)(=O)[O-] | 15 | 15 | [0.15133554 0.08632813 0.28996775 0.23300782] | [0.14691699 0.24570315 0.84836274 0.40742188] | 13C NMR | 100 MHz | CDCl3 | 168.1, 147.6, 147.4, 143.9, 139.2, 137.6, 136.0, 132.1, 130.4, 130.2, 130.1, 128.7, 126.1, 123.8, 123.3, 119.2, 118, 23.4, 20.7 | null | [(168.1, None, None), (147.6, None, None), (147.4, None, None), (143.9, None, None), (139.2, None, None), (137.6, None, None), (136.0, None, None), (132.1, None, None), (130.4, None, None), (130.2, None, None), (130.1, None, None), (128.7, None, None), (126.1, None, None), (123.8, None, None), (123.3, None, None), (119... | 21 | 19 | 19 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccc(C#N)cc1 | 15 | 15 | [0.15105939 0.44140629 0.28057831 0.58828126] | [0.14691699 0.60078129 0.84836274 0.76171882] | 1H NMR | 400 MHz | CD2Cl2 | 7.71 (d, J = 7.5 Hz, 2H), 7.61 (d, J = 7.4 Hz, 2H), 7.23 (d, J = 17.5 Hz, 3H), 7.05 (d, J = 7.2 Hz, 1H), 6.97 (t, J = 7.4 Hz,1H), 5.40 (s, 1H), 5.04 (s, 1H), 2.37 (s, 3H), 2.07 (s, 3H) | null | [('d', ['7.5Hz'], '2H', 7.71, 7.71), ('d', ['7.4Hz'], '2H', 7.61, 7.61), ('d', ['17.5Hz'], '3H', 7.23, 7.23), ('d', ['7.2Hz'], '1H', 7.05, 7.05), ('t', ['7.4Hz'], '1H', 6.97, 6.97), ('s', [], '1H', 5.4, 5.4), ('s', [], '1H', 5.04, 5.04), ('s', [], '3H', 2.37, 2.37), ('s', [], '3H', 2.07, 2.07)] | 17 | 10 | 17 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccc(C#N)cc1 | 15 | 15 | [0.15105939 0.44140629 0.28057831 0.58828126] | [0.14691699 0.60078129 0.84836274 0.76171882] | 13C NMR | 100 MHz | CDCl3 | 166.1, 145.5, 139.9, 136.9, 135.6, 134.1, 130.3, 130.2, 128.6, 128.5, 128.1, 126.7, 124.1, 121.3, 117.2, 116.8, 116.1, 109.8, 21.5, 18.7 | null | [(166.1, None, None), (145.5, None, None), (139.9, None, None), (136.9, None, None), (135.6, None, None), (134.1, None, None), (130.3, None, None), (130.2, None, None), (128.6, None, None), (128.5, None, None), (128.1, None, None), (126.7, None, None), (124.1, None, None), (121.3, None, None), (117.2, None, None), (116... | 22 | 20 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccsc1 | 16 | 16 | [0.15105939 0.08710938 0.2703604 0.21660157] | [0.1474693 0.228125 0.85001971 0.38984376] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 7.6 Hz, 1H), 7.48 (s, 1H), 7.41 (dd, J = 4.8, 3.0 Hz, 1H), 7.29 (d, J = 4.8 Hz, 1H), 7.23 (t, J = 7.4 Hz, 1H), 7.19 (s, 1H), 7.06 (t, J = 8.4 Hz, 2H), 5.40 (s, 1H), 5.04 (s, 1H), 2.38 (s, 3H), 2.09 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 7.65, 7.65), ('s', [], '1H', 7.48, 7.48), ('dd', ['4.8Hz', '3.0Hz'], '1H', 7.41, 7.41), ('d', ['4.8Hz'], '1H', 7.29, 7.29), ('t', ['7.4Hz'], '1H', 7.23, 7.23), ('s', [], '1H', 7.19, 7.19), ('t', ['8.4Hz'], '2H', 7.06, 7.06), ('s', [], '1H', 5.4, 5.4), ('s', [], '1H', 5.04, 5.04), ('s', [], '3H',... | 16 | 11 | 16 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccsc1 | 16 | 16 | [0.15105939 0.08710938 0.2703604 0.21660157] | [0.1474693 0.228125 0.85001971 0.38984376] | 13C NMR | 100 MHz | CDCl3 | 168.3, 146.1, 137.6, 137.2, 136.9, 136.4, 132.6, 130.9, 128.9, 127.7, 127.6, 125.8, 125.8, 125.5, 123.3, 118.8, 117.6, 23.6, 20.7 | null | [(168.3, None, None), (146.1, None, None), (137.6, None, None), (137.2, None, None), (136.9, None, None), (136.4, None, None), (132.6, None, None), (130.9, None, None), (128.9, None, None), (127.7, None, None), (127.6, None, None), (125.8, None, None), (125.8, None, None), (125.5, None, None), (123.3, None, None), (118... | 19 | 19 | 19 |
10.1002_asia.201500236 | C[Si](C)(C)C=C1C(C(=C)C)=C(OC(=O)C)c2c1cccc2 | 16 | 16 | [0.15133554 0.42265628 0.27008423 0.53203128] | [0.14691699 0.54375003 0.84836274 0.68125006] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 7.2 Hz, 1H), 7.23-7.32 (m, 2H), 7.08 (d, J = 7.1 Hz, 1H), 6.57 (s, 1H), 5.39 (s, 1H), 4.95 (s, 1H), 2.38 (s, 3H), 2.04 (s, 3H), 0.40 (s, 9H) | null | [('d', ['7.2Hz'], '1H', 7.7, 7.7), ('m', [], '2H', 7.32, 7.23), ('d', ['7.1Hz'], '1H', 7.08, 7.08), ('s', [], '1H', 6.57, 6.57), ('s', [], '1H', 5.39, 5.39), ('s', [], '1H', 4.95, 4.95), ('s', [], '3H', 2.38, 2.38), ('s', [], '3H', 2.04, 2.04), ('s', [], '9H', 0.4, 0.4)] | 22 | 9 | 22 |
10.1002_asia.201500236 | C[Si](C)(C)C=C1C(C(=C)C)=C(OC(=O)C)c2c1cccc2 | 16 | 16 | [0.15133554 0.42265628 0.27008423 0.53203128] | [0.14691699 0.54375003 0.84836274 0.68125006] | 13C NMR | 100 MHz | CDCl3 | 168.2, 150.1, 147.5, 137.5, 136.3, 135.4, 134.2, 131.0, 127.8, 125.6, 123.3, 118.7, 117.6, 23.5, 20.7,-0.1 | null | [(168.2, None, None), (150.1, None, None), (147.5, None, None), (137.5, None, None), (136.3, None, None), (135.4, None, None), (134.2, None, None), (131.0, None, None), (127.8, None, None), (125.6, None, None), (123.3, None, None), (118.7, None, None), (117.6, None, None), (23.5, None, None), (20.7, None, None), (-0.1,... | 18 | 16 | 16 |
10.1021_jacs.9b07345 | CC[N+](CC)(CC)CCCCN1C(=O)c2ccccc2C1=O.F[P-](F)(F)(F)(F)F | 2 | 2 | [0.1167739 0.67539069 0.32782631 0.76914069] | [0.11525736 0.78203128 0.88363977 0.90234383] | 1H NMR | 401 MHz | CD3CN | 7.88-7.77 (m, 4H), 3.67 (t, J = 6.4 Hz, 2H), 3.21-3.05 (m, 8H), 1.68 (m, 4H), 1.20 (tt, J = 7.2, 1.9 Hz, 9H) | null | [('m', [], '4H', 7.88, 7.77), ('t', ['6.4Hz'], '2H', 3.67, 3.67), ('m', [], '8H', 3.21, 3.05), ('m', [], '4H', 1.68, 1.68), ('tt', ['7.2Hz', '1.9Hz'], '9H', 1.2, 1.2)] | 27 | 8 | 27 |
10.1021_jacs.9b07345 | CC[N+](CC)(CC)CCCCN1C(=O)c2ccccc2C1=O.F[P-](F)(F)(F)(F)F | 2 | 2 | [0.1167739 0.67539069 0.32782631 0.76914069] | [0.11525736 0.78203128 0.88363977 0.90234383] | 13C NMR | 401 MHz | CD3CN | 168.46, 134.21, 132.28, 122.87, 56.38, 52.77, 36.82, 25.09, 18.82, 6.76 | null | [(168.46, None, None), (134.21, None, None), (132.28, None, None), (122.87, None, None), (56.38, None, None), (52.77, None, None), (36.82, None, None), (25.09, None, None), (18.82, None, None), (6.76, None, None)] | 18 | 10 | 10 |
10.1039_c4qo00032c | CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)s2)s1 | 2 | 2 | [0.11778494 0.16777345 0.30381436 0.21894532] | [0.11475184 0.23945313 0.88313423 0.47500002] | 1H NMR | 400 MHz | CDCl3 | 6.90 (d, J = 3.6 Hz, 2H), 6.70 (d, J = 3.6 Hz, 2H), 1.39 (s, 18H) | null | [('d', ['3.6Hz'], '2H', 6.9, 6.9), ('d', ['3.6Hz'], '2H', 6.7, 6.7), ('s', [], '18H', 1.39, 1.39)] | 22 | 3 | 22 |
10.1039_c4qo00032c | CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)s2)s1 | 2 | 2 | [0.11778494 0.16777345 0.30381436 0.21894532] | [0.11475184 0.23945313 0.88313423 0.47500002] | 13C NMR | 100 MHz | CDCl3 | 156.2, 134.8, 122.3, 121.8, 34.6, 32.4 | null | [(156.2, None, None), (134.8, None, None), (122.3, None, None), (121.8, None, None), (34.6, None, None), (32.4, None, None)] | 16 | 6 | 6 |
10.1039_c4qo00032c | C[Si](C)(C)c1ccc(-c2ccc([Si](C)(C)C)s2)s1 | 2 | 2 | [0.1167739 0.52421878 0.30406713 0.57578127] | [0.11538373 0.59531252 0.86897986 0.64375005] | 1H NMR | 300 MHz | CDCl3 | 7.23 (d, J = 3.3 Hz, 2H), 7.13 (d, J = 3.6 Hz, 2H), 0.33 (s, 18H) | null | [('d', ['3.3Hz'], '2H', 7.23, 7.23), ('d', ['3.6Hz'], '2H', 7.13, 7.13), ('s', [], '18H', 0.33, 0.33)] | 22 | 3 | 22 |
10.1039_c4qo00032c | [Si](c1ccc(-c2ccc([Si](C(C)C)(C(C)C)C(C)C)s2)s1)(C(C)C)(C(C)C)C(C)C | 2 | 2 | [0.11829045 0.66171881 0.34880517 0.71640631] | [0.11424633 0.73750005 0.8826287 0.89375005] | 13C NMR | 75 MHz | CDCl3 | 142.4, 136.4, 133.5, 124.7, 18.6, 11.8 | null | [(142.4, None, None), (136.4, None, None), (133.5, None, None), (124.7, None, None), (18.6, None, None), (11.8, None, None)] | 26 | 6 | 6 |
10.1039_c4qo00032c | COc1ccc(-c2ccc(OC)s2)s1 | 3 | 3 | [0.1185432 0.1794922 0.33111216 0.21640625] | [0.11525736 0.23671877 0.85431985 0.28515627] | 1H NMR | 300 MHz | CDCl3 | 6.61 (d, J = 3.9 Hz, 2H), 6.07 (d, J = 3.9 Hz, 2H), 3.88 (s, 6H), 5,5 | null | [('d', ['3.9Hz'], '2H', 6.61, 6.61), ('d', ['3.9Hz'], '2H', 6.07, 6.07), ('s', [], '6H', 3.88, 3.88)] | 10 | 3 | 10 |
10.1039_c4qo00032c | CC(=O)c1ccc(-c2ccc(C(C)=O)s2)s1 | 3 | 3 | [0.11626839 0.30351564 0.30027574 0.35820316] | [0.11538373 0.37812501 0.85533092 0.42656253] | 1H NMR | 300 MHz | CDCl3 | 7.61 (d, J = 3.0 Hz, 2H), 7.30 (d, J = 3.0 Hz, 2H), 2.57 (s, 6H), 5,5 | null | [('d', ['3.0Hz'], '2H', 7.61, 7.61), ('d', ['3.0Hz'], '2H', 7.3, 7.3), ('s', [], '6H', 2.57, 2.57)] | 10 | 3 | 10 |
10.1039_c4qo00032c | C[Si](C)(C)c1ccc(-c2ccc([Si](C)(C)C)o2)o1 | 3 | 3 | [0.11778494 0.44257813 0.30381436 0.49414066] | [0.11449909 0.5148438 0.88465084 0.7101563 ] | 1H NMR | 400 MHz | CDCl3 | 6.65 (s, 2H), 6.57 (s, 2H), 0.29 (s, 18H) | null | [('s', [], '2H', 6.65, 6.65), ('s', [], '2H', 6.57, 6.57), ('s', [], '18H', 0.29, 0.29)] | 22 | 3 | 22 |
10.1039_c4qo00032c | C[Si](C)(C)c1ccc(-c2ccc([Si](C)(C)C)o2)o1 | 3 | 3 | [0.11778494 0.44257813 0.30381436 0.49414066] | [0.11449909 0.5148438 0.88465084 0.7101563 ] | 13C NMR | 100 MHz | CDCl3 | 159.8, 150.8, 121.1, 105.4,-1.57 | null | [(159.8, None, None), (150.8, None, None), (121.1, None, None), (105.4, None, None), (-1.57, None, None)] | 14 | 5 | 5 |
10.1039_c4qo00032c | C[Si](C)(C)c1ccc(-c2ccc([Si](C)(C)C)[se]2)[se]1 | 3 | 3 | [0.11601563 0.75937506 0.30406713 0.81015631] | [0.11475184 0.83125005 0.88363977 0.90625008] | 1H NMR | 400 MHz | CDCl3 | 7.38 (d, J = 3.2 Hz, 2H), 7.31 (d, J = 2.8 Hz, 2H), 0.32 (s, 18H) | null | [('d', ['3.2Hz'], '2H', 7.38, 7.38), ('d', ['2.8Hz'], '2H', 7.31, 7.31), ('s', [], '18H', 0.32, 0.32)] | 22 | 3 | 22 |
10.1039_c4qo00032c | C[Si](C)(C)c1ccc(-c2ccc([Si](C)(C)C)[se]2)[se]1 | 3 | 3 | [0.11601563 0.75937506 0.30406713 0.81015631] | [0.11475184 0.83125005 0.88363977 0.90625008] | 13C NMR | 100 MHz | CDCl3 | 149.4, 148.3, 136.9, 128.5, 0.22 | null | [(149.4, None, None), (148.3, None, None), (136.9, None, None), (128.5, None, None), (0.22, None, None)] | 14 | 5 | 5 |
10.1039_c4qo00032c | Cc1ccc(-c2ccc(C)n2C)n1C | 4 | 4 | [0.11626839 0.27851563 0.26135112 0.32734376] | [0.11424633 0.34902345 0.88363977 0.58359377] | 1H NMR | 400 MHz | CDCl3 | 6.06 (d, J = 3.2 Hz, 2H), 5.95 (d, J = 2.8 Hz, 2H), 3.35 (s, 6H), 2.28 (s, 6H) | null | [('d', ['3.2Hz'], '2H', 6.06, 6.06), ('d', ['2.8Hz'], '2H', 5.95, 5.95), ('s', [], '6H', 3.35, 3.35), ('s', [], '6H', 2.28, 2.28)] | 16 | 4 | 16 |
10.1039_c4qo00032c | Cc1ccc(-c2ccc(C)n2C)n1C | 4 | 4 | [0.11626839 0.27851563 0.26135112 0.32734376] | [0.11424633 0.34902345 0.88363977 0.58359377] | 13C NMR | 100 MHz | CDCl3 | 129.5, 124.9, 109.4, 105.7, 31.0, 12.7 | null | [(129.5, None, None), (124.9, None, None), (109.4, None, None), (105.7, None, None), (31.0, None, None), (12.7, None, None)] | 12 | 6 | 6 |
10.1039_c4qo00032c | c1ccc2oc(-c3cc4ccccc4o3)cc2c1 | 4 | 4 | [0.11829045 0.63476566 0.29926472 0.67695317] | [0.11475184 0.69765627 0.88111219 0.7335938 ] | 1H NMR | 400 MHz | CDCl3 | 7.63 (d, J = 8.0 Hz, 2H), 7.55 (d, J = 8.0 Hz, 2H), 7.35-7.26 (m, 4H), 7.17 (s, 2H) | null | [('d', ['8.0Hz'], '2H', 7.63, 7.63), ('d', ['8.0Hz'], '2H', 7.55, 7.55), ('m', [], '4H', 7.35, 7.26), ('s', [], '2H', 7.17, 7.17)] | 10 | 5 | 10 |
10.1039_c4qo00032c | c1ccc2sc(-c3cc4ccccc4s3)cc2c1 | 4 | 4 | [0.11829045 0.78359377 0.29875921 0.82578131] | [0.11525736 0.84687505 0.77141546 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.76 (m, 4H), 7.52 (s, 2H), 7.37-7.31 (m, 4H), 1 | null | [('m', [], '4H', 7.83, 7.76), ('s', [], '2H', 7.52, 7.52), ('m', [], '4H', 7.37, 7.31)] | 10 | 5 | 10 |
10.1039_c4qo00032c | Cc1cc2c(s1)-c1sc(C)cc1C(=O)C2=O | 6 | 6 | [0.11727941 0.53984378 0.25781252 0.6117188 ] | [0.11424633 0.63125005 0.88212326 0.68750008] | 1H NMR | 300 MHz | CDCl3 | 7.08 (s, 2H), 2.45 (s, 6H) | null | [('s', [], '2H', 7.08, 7.08), ('s', [], '6H', 2.45, 2.45)] | 8 | 2 | 8 |
10.1039_c4qo00032c | Cc1cc2c(s1)-c1sc(C)cc1C(=O)C2=O | 6 | 6 | [0.11727941 0.53984378 0.25781252 0.6117188 ] | [0.11424633 0.63125005 0.88212326 0.68750008] | 13C NMR | 100 MHz | CDCl3 | 174.4, 142.7, 140.4, 134.8, 125.2, 15.2 | null | [(174.4, None, None), (142.7, None, None), (140.4, None, None), (134.8, None, None), (125.2, None, None), (15.2, None, None)] | 12 | 6 | 6 |
10.1039_c4qo00032c | CC(C)(C)c1cc2c(s1)-c1sc(C(C)(C)C)cc1C(=O)C2=O | 6 | 6 | [0.11652115 0.73593756 0.30406713 0.82343755] | [0.11424633 0.84375008 0.88161773 0.90000006] | 1H NMR | 300 MHz | CDCl3 | 7.16 (s, 2H), 1.38 (s, 18H) | null | [('s', [], '2H', 7.16, 7.16), ('s', [], '18H', 1.38, 1.38)] | 20 | 2 | 20 |
10.1039_c4qo00032c | CC(C)(C)c1cc2c(s1)-c1sc(C(C)(C)C)cc1C(=O)C2=O | 6 | 6 | [0.11652115 0.73593756 0.30406713 0.82343755] | [0.11424633 0.84375008 0.88161773 0.90000006] | 13C NMR | 75 MHz | CDCl3 | 174.8, 158.3, 142.3, 134.4, 121.4, 34.9, 32.0 | null | [(174.8, None, None), (158.3, None, None), (142.3, None, None), (134.4, None, None), (121.4, None, None), (34.9, None, None), (32.0, None, None)] | 18 | 7 | 7 |
10.1039_c4qo00032c | C[Si](C)(C)c1cc2c(s1)-c1sc([Si](C)(C)C)cc1C(=O)C2=O | 7 | 7 | [0.11601563 0.3433594 0.30533091 0.43046878] | [0.11576287 0.45117191 0.67284009 0.46679691] | 1H NMR | 400 MHz | CDCl3 | 7.57 (s, 2H), 0.34 (s, 18H) | null | [('s', [], '2H', 7.57, 7.57), ('s', [], '18H', 0.34, 0.34)] | 20 | 2 | 20 |
10.1039_c4qo00032c | [Si](c1cc2c(s1)-c1sc([Si](C(C)C)(C(C)C)C(C)C)cc1C(=O)C2=O)(C(C)C)(C(C)C)C(C)C | 7 | 7 | [0.11829045 0.51718752 0.34829966 0.60781255] | [0.11551012 0.6273438 0.8856618 0.68359383] | 13C NMR | 100 MHz | CDCl3 | 175.3, 148.4, 136.8, 135.9, 135.7, 18.4, 11.6 | null | [(175.3, None, None), (148.4, None, None), (136.8, None, None), (135.9, None, None), (135.7, None, None), (18.4, None, None), (11.6, None, None)] | 28 | 7 | 7 |
10.1039_c4qo00032c | COc1cc2c(s1)-c1sc(OC)cc1C(=O)C2=O | 7 | 7 | [0.11904872 0.73437508 0.3313649 0.80625006] | [0.11525736 0.82578131 0.88363977 0.8820313 ] | 1H NMR | 300 MHz | CDCl3 | 6.48 (s, 2H), 3.92 (s, 6H) | null | [('s', [], '2H', 6.48, 6.48), ('s', [], '6H', 3.92, 3.92)] | 8 | 2 | 8 |
10.1039_c4qo00032c | COc1cc2c(s1)-c1sc(OC)cc1C(=O)C2=O | 7 | 7 | [0.11904872 0.73437508 0.3313649 0.80625006] | [0.11525736 0.82578131 0.88363977 0.8820313 ] | 13C NMR | 100 MHz | CDCl3 | 174.0, 165.2, 133.0, 132.6, 102.1, 60.5 | null | [(174.0, None, None), (165.2, None, None), (133.0, None, None), (132.6, None, None), (102.1, None, None), (60.5, None, None)] | 12 | 6 | 6 |
10.1039_c4qo00032c | C[Si](C)(C)c1cc2c(o1)-c1oc([Si](C)(C)C)cc1C(=O)C2=O | 8 | 8 | [0.11803769 0.12578126 0.29648438 0.21328127] | [0.11551012 0.23203125 0.8856618 0.30859377] | 1H NMR | 400 MHz | CDCl3 | 6.96 (s, 2H), 0.35 (s, 18H) | null | [('s', [], '2H', 6.96, 6.96), ('s', [], '18H', 0.35, 0.35)] | 20 | 2 | 20 |
10.1039_c4qo00032c | C[Si](C)(C)c1cc2c(o1)-c1oc([Si](C)(C)C)cc1C(=O)C2=O | 8 | 8 | [0.11803769 0.12578126 0.29648438 0.21328127] | [0.11551012 0.23203125 0.8856618 0.30859377] | 13C NMR | 100 MHz | CDCl3 | 176.0, 165.7, 155.5, 120.1, 118.5,-1.94 | null | [(176.0, None, None), (165.7, None, None), (155.5, None, None), (120.1, None, None), (118.5, None, None), (-1.94, None, None)] | 16 | 6 | 6 |
10.1039_c4qo00032c | C[Si](C)(C)c1cc2c([se]1)-c1[se]c([Si](C)(C)C)cc1C(=O)C2=O | 8 | 8 | [0.11626839 0.35781252 0.30482538 0.44453126] | [0.11424633 0.46445315 0.6758732 0.48007815] | 1H NMR | 400 MHz | CDCl3 | 7.91 (s, 2H), 0.34 (s, 18H) | null | [('s', [], '2H', 7.91, 7.91), ('s', [], '18H', 0.34, 0.34)] | 20 | 2 | 20 |
10.1039_c4qo00032c | Cc1cc2c(n1C)-c1c(cc(C)n1C)C(=O)C2=O | 8 | 8 | [0.11626839 0.5304688 0.25983456 0.6164063 ] | [0.11525736 0.63593755 0.88363977 0.69218753] | 1H NMR | 400 MHz | CDCl3 | 6.20 (s, 2H), 3.61 (s, 6H), 2.15 (s, 6H) | null | [('s', [], '2H', 6.2, 6.2), ('s', [], '6H', 3.61, 3.61), ('s', [], '6H', 2.15, 2.15)] | 14 | 3 | 14 |
10.1039_c4qo00032c | Cc1cc2c(n1C)-c1c(cc(C)n1C)C(=O)C2=O | 8 | 8 | [0.11626839 0.5304688 0.25983456 0.6164063 ] | [0.11525736 0.63593755 0.88363977 0.69218753] | 13C NMR | 100 MHz | CDCl3 | 176.9, 134.1, 134.0, 120.0, 109.3, 35.8, 12.6 | null | [(176.9, None, None), (134.1, None, None), (134.0, None, None), (120.0, None, None), (109.3, None, None), (35.8, None, None), (12.6, None, None)] | 14 | 7 | 7 |
10.1039_c4qo00032c | O=C1C(=O)c2c(oc3ccccc23)-c2oc3ccccc3c21 | 8 | 8 | [0.1185432 0.74218758 0.300023 0.81406256] | [0.11525736 0.83437502 0.88768384 0.89062508] | 1H NMR | 400 MHz | CDCl3 | 8.14-8.12 (m, 2H), 7.67-7.65 (m, 2H), 7.48-7.46 (m, 4H) | null | [('m', [], '2H', 8.14, 8.12), ('m', [], '2H', 7.67, 7.65), ('m', [], '4H', 7.48, 7.46)] | 8 | 4 | 8 |
10.1039_c4qo00032c | O=C1C(=O)c2c(oc3ccccc23)-c2oc3ccccc3c21 | 8 | 8 | [0.1185432 0.74218758 0.300023 0.81406256] | [0.11525736 0.83437502 0.88768384 0.89062508] | 13C NMR | 100 MHz | CDCl3 | 175.5, 156.4, 153.1, 127.6, 126.4, 123.5, 122.3, 116.6, 112.4 | null | [(175.5, None, None), (156.4, None, None), (153.1, None, None), (127.6, None, None), (126.4, None, None), (123.5, None, None), (122.3, None, None), (116.6, None, None), (112.4, None, None)] | 18 | 9 | 9 |
10.1039_c4qo00032c | O=C1C(=O)c2c(sc3ccccc23)-c2sc3ccccc3c21 | 9 | 9 | [0.1185432 0.12675782 0.300023 0.19804689] | [0.11525736 0.21796876 0.88363977 0.29375001] | 1H NMR | 400 MHz | CDCl3 | 8.68 (d, J = 8.4 Hz, 2H), 7.85 (d, J = 8.0 Hz, 2H), 7.55 (t, J = 7.6 Hz, 2H), 7.46 (t, J = 7.6 Hz, 2H) | null | [('d', ['8.4Hz'], '2H', 8.68, 8.68), ('d', ['8.0Hz'], '2H', 7.85, 7.85), ('t', ['7.6Hz'], '2H', 7.55, 7.55), ('t', ['7.6Hz'], '2H', 7.46, 7.46)] | 8 | 4 | 8 |
10.1039_c4qo00032c | O=C1C(=O)c2c(sc3ccccc23)-c2sc3ccccc3c21 | 9 | 9 | [0.1185432 0.12675782 0.300023 0.19804689] | [0.11525736 0.21796876 0.88363977 0.29375001] | 13C NMR | 100 MHz | CDCl3 | 175.0, 146.6, 137.0, 128.7, 127.7, 127.0, 125.4, 122.6 | null | [(175.0, None, None), (146.6, None, None), (137.0, None, None), (128.7, None, None), (127.7, None, None), (127.0, None, None), (125.4, None, None), (122.6, None, None)] | 18 | 9 | 8 |
10.1039_c4qo00032c | C[Si](C)(C)c1ccc(-c2ccc(C(=O)C(=O)c3ccc(-c4ccc([Si](C)(C)C)s4)s3)s2)s1 | 14 | 14 | [0.12182905 0.16953125 0.46557906 0.23554688] | [0.11525736 0.25488283 0.88465084 0.33066409] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 4.0 Hz, 2H), 7.47 (d, J = 3.2 Hz, 2H), 7.27 (d, J = 4.4 Hz, 2H), 7.22 (d, J = 3.2 Hz, 2H), 0.38 (s, 18H) | null | [('d', ['4.0Hz'], '2H', 8.04, 8.04), ('d', ['3.2Hz'], '2H', 7.47, 7.47), ('d', ['4.4Hz'], '2H', 7.27, 7.27), ('d', ['3.2Hz'], '2H', 7.22, 7.22), ('s', [], '18H', 0.38, 0.38)] | 26 | 5 | 26 |
10.1039_c4qo00032c | C[Si](C)(C)c1ccc(-c2ccc(C(=O)C(=O)c3ccc(-c4ccc([Si](C)(C)C)s4)s3)s2)s1 | 14 | 14 | [0.12182905 0.16953125 0.46557906 0.23554688] | [0.11525736 0.25488283 0.88465084 0.33066409] | 13C NMR | 100 MHz | CDCl3 | 181.4, 149.6, 143.8, 140.8, 138.4, 136.1, 135.1, 127.5, 124.7,-0.23 | null | [(181.4, None, None), (149.6, None, None), (143.8, None, None), (140.8, None, None), (138.4, None, None), (136.1, None, None), (135.1, None, None), (127.5, None, None), (124.7, None, None), (-0.23, None, None)] | 24 | 10 | 10 |
10.1002_chem.201201395 | O=C1Nc2ccccc2C1(Br)Cc1ccccc1Br | 1 | 1 | [0.15395024 0.18515625 0.2636778 0.25820314] | [0.27943213 0.18222657 0.85018126 0.26894533] | 1H NMR | 300 MHz | CDCl3 | 3.85 (d, J = 14.4 Hz, 1H), 4.03 (d, J = 14.4 Hz, 1H), 6.77 (d, J = 7.8 Hz, 1H), 6.98-7.04 (m, 2H), 7.16-7.21 (m, 2H), 7.32 (d, J = 7.5 Hz, 1H), 7.35 (d, J = 1.5 Hz, 1H), 7.42 (dd, J = 0.9 Hz, 7.8 Hz, 1H), 8.20 (s, 1H) | null | [('d', ['14.4Hz'], '1H', 3.85, 3.85), ('d', ['14.4Hz'], '1H', 4.03, 4.03), ('d', ['7.8Hz'], '1H', 6.77, 6.77), ('m', [], '2H', 7.04, 6.98), ('m', [], '2H', 7.21, 7.16), ('d', ['7.5Hz'], '1H', 7.32, 7.32), ('d', ['1.5Hz'], '1H', 7.35, 7.35), ('dd', ['0.9Hz', '7.8Hz'], '1H', 7.42, 7.42), ('s', [], '1H', 8.2, 8.2)] | 11 | 10 | 11 |
10.1002_chem.201201395 | O=C1Nc2ccccc2C1(Br)Cc1ccccc1Br | 1 | 1 | [0.15395024 0.18515625 0.2636778 0.25820314] | [0.27943213 0.18222657 0.85018126 0.26894533] | 13C NMR | not_known | DMSO-d6 | 42.3, 57.6, 110.3, 122.2, 125.1, 125.8, 127.7, 128.7, 129.4, 130.5, 130.9, 132.9, 134.5, 140.7, 174.5 | null | [(42.3, None, None), (57.6, None, None), (110.3, None, None), (122.2, None, None), (125.1, None, None), (125.8, None, None), (127.7, None, None), (128.7, None, None), (129.4, None, None), (130.5, None, None), (130.9, None, None), (132.9, None, None), (134.5, None, None), (140.7, None, None), (174.5, None, None)] | 15 | 15 | 15 |
10.1002_chem.201201395 | O=C1Nc2ccccc2C1(Br)Cc1cccc(Cl)c1 | 1 | 1 | [0.1522919 0.53320316 0.26616532 0.6121094 ] | [0.15256829 0.62578128 0.6965074 0.63984379] | 1H NMR | 300 MHz | CDCl3 | 3.64 (d, J = 13.5 Hz, 1H), 3.70 (d, J = 13.5 Hz, 1H), 6.77 (d, J = 7.8 Hz, 1H), 6.89 (d, J = 7.5 Hz, 1H), 6.99-7.12 (m, 4H), 7.20-7.25 (m, 1H), 7.38 (d, J = 7.5 Hz, 1H), 8.24 (s, 1H) | null | [('d', ['13.5Hz'], '1H', 3.64, 3.64), ('d', ['13.5Hz'], '1H', 3.7, 3.7), ('d', ['7.8Hz'], '1H', 6.77, 6.77), ('d', ['7.5Hz'], '1H', 6.89, 6.89), ('m', [], '4H', 7.12, 6.99), ('m', [], '1H', 7.25, 7.2), ('d', ['7.5Hz'], '1H', 7.38, 7.38), ('s', [], '1H', 8.24, 8.24)] | 11 | 10 | 11 |
10.1002_chem.201201395 | O=C1Nc2ccccc2C1(Br)Cc1cccc(Cl)c1 | 1 | 1 | [0.1522919 0.53320316 0.26616532 0.6121094 ] | [0.15256829 0.62578128 0.6965074 0.63984379] | 13C NMR | not_known | DMSO-d6 | 42.8, 57.4, 110.4, 122.4, 125.7, 127.2, 128.8, 129.0, 129.9, 130.1, 130.5, 132.6, 137.2, 140.8, 174.3 | null | [(42.8, None, None), (57.4, None, None), (110.4, None, None), (122.4, None, None), (125.7, None, None), (127.2, None, None), (128.8, None, None), (129.0, None, None), (129.9, None, None), (130.1, None, None), (130.5, None, None), (132.6, None, None), (137.2, None, None), (140.8, None, None), (174.3, None, None)] | 15 | 15 | 15 |
10.1002_chem.201201395 | Cc1cccc(CC2(Br)C(=O)Nc3ccccc32)c1 | 1 | 1 | [0.15395024 0.86796878 0.2636778 0.94453129] | [0.27887935 0.86640629 0.85128682 0.89921878] | 1H NMR | 300 MHz | CDCl3 | 2.14 (s, 3H), 3.64 (d, J = 13.5 Hz, 1H), 3.70 (d, J = 13.5 Hz, 1H), 6.75-6.82 (m, 3H), 6.94-6.97 (m, 2H), 7.08-7.10 (m, 1H), 7.17-7.20 (m, 1H), 7.39 (d, J = 7.5 Hz, 1H), 8.68 (s, 1H) | null | [('s', [], '3H', 2.14, 2.14), ('d', ['13.5Hz'], '1H', 3.64, 3.64), ('d', ['13.5Hz'], '1H', 3.7, 3.7), ('m', [], '3H', 6.82, 6.75), ('m', [], '2H', 6.97, 6.94), ('m', [], '1H', 7.1, 7.08), ('m', [], '1H', 7.2, 7.17), ('d', ['7.5Hz'], '1H', 7.39, 7.39), ('s', [], '1H', 8.68, 8.68)] | 14 | 11 | 14 |
10.1002_chem.201201395 | Cc1cccc(CC2(Br)C(=O)Nc3ccccc32)c1 | 1 | 1 | [0.15395024 0.86796878 0.2636778 0.94453129] | [0.27887935 0.86640629 0.85128682 0.89921878] | 13C NMR | not_known | DMSO-d6 | 21.0, 43.5, 58.0, 110.3, 122.2, 125.7, 127.4, 127.8, 127.9, 129.1, 130.2, 131.0, 134.7, 137.0, 140.9, 174.5 | null | [(21.0, None, None), (43.5, None, None), (58.0, None, None), (110.3, None, None), (122.2, None, None), (125.7, None, None), (127.4, None, None), (127.8, None, None), (127.9, None, None), (129.1, None, None), (130.2, None, None), (131.0, None, None), (134.7, None, None), (137.0, None, None), (140.9, None, None), (174.5,... | 16 | 16 | 16 |
10.1002_chem.201201395 | O=C1Nc2ccccc2C1(Br)Cc1cccs1 | 2 | 2 | [0.15395024 0.38535158 0.25953192 0.44921879] | [0.15035715 0.38437502 0.85128682 0.50937502] | 1H NMR | 300 MHz | CDCl3 | 3.88 (d, J = 14.4 Hz, 1H), 3.98 (d, J = 14.4 Hz, 1H), 6.70 (d, J = 3.0 Hz, 1H), 6.73-6.76 (m, 1H), 6.82 (d, J = 7.8 Hz, 1H), 7.00 (dd, J = 0.9 Hz, 5.1 Hz, 1H), 7.08-7.13 (m, 1H), 7.20-7.25 (m, 1H), 7.39 (d, J = 7.5 Hz, 1H), 8.73 (s, 1H) | null | [('d', ['14.4Hz'], '1H', 3.88, 3.88), ('d', ['14.4Hz'], '1H', 3.98, 3.98), ('d', ['3.0Hz'], '1H', 6.7, 6.7), ('m', [], '1H', 6.76, 6.73), ('d', ['7.8Hz'], '1H', 6.82, 6.82), ('dd', ['0.9Hz', '5.1Hz'], '1H', 7.0, 7.0), ('m', [], '1H', 7.13, 7.08), ('m', [], '1H', 7.25, 7.2), ('d', ['7.5Hz'], '1H', 7.39, 7.39), ('s', [],... | 10 | 9 | 10 |
10.1002_chem.201201395 | O=C1Nc2ccccc2C1(Br)Cc1cccs1 | 2 | 2 | [0.15395024 0.38535158 0.25953192 0.44921879] | [0.15035715 0.38437502 0.85128682 0.50937502] | 13C NMR | not_known | DMSO-d6 | 37.9, 56.7, 110.3, 122.4, 125.4, 126.0, 126.5, 128.1, 129.0, 130.5, 136.2, 141.3, 174.3 | null | [(37.9, None, None), (56.7, None, None), (110.3, None, None), (122.4, None, None), (125.4, None, None), (126.0, None, None), (126.5, None, None), (128.1, None, None), (129.0, None, None), (130.5, None, None), (136.2, None, None), (141.3, None, None), (174.3, None, None)] | 13 | 13 | 13 |
10.1002_chem.201201395 | O=C1Nc2ccccc2C1(Br)Cc1cccc2ccccc12 | 2 | 2 | [0.1522919 0.51796876 0.26312502 0.6039063 ] | [0.13322086 0.51406251 0.85128682 0.63984379] | 1H NMR | 300 MHz | CDCl3 | 4.16 (d, J = 14.4 Hz, 1H), 4.22 (d, J = 14.4 Hz, 1H), 6.68 (d, J = 7.8 Hz, 1H), 6.87-6.92 (m, 1H), 7.08-7.12 (m, 1H), 7.22-7.26 (m, 3H), 7.38-7.42 (m, 2H), 7.66-7.73 (m, 2H), 8.08 (d, J = 7.5 Hz, 1H), 8.37 (s, 1H) | null | [('d', ['14.4Hz'], '1H', 4.16, 4.16), ('d', ['14.4Hz'], '1H', 4.22, 4.22), ('d', ['7.8Hz'], '1H', 6.68, 6.68), ('m', [], '1H', 6.92, 6.87), ('m', [], '1H', 7.12, 7.08), ('m', [], '3H', 7.26, 7.22), ('m', [], '2H', 7.42, 7.38), ('m', [], '2H', 7.73, 7.66), ('d', ['7.5Hz'], '1H', 8.08, 8.08), ('s', [], '1H', 8.37, 8.37)] | 14 | 13 | 14 |
10.1002_chem.201201395 | O=C1Nc2ccccc2C1(Br)Cc1cccc2ccccc12 | 2 | 2 | [0.1522919 0.51796876 0.26312502 0.6039063 ] | [0.13322086 0.51406251 0.85128682 0.63984379] | 13C NMR | not_known | DMSO-d6 | 39.4, 77.0, 109.7, 121.3, 125.1, 125.2, 125.3, 125.5, 127.4, 128.4, 129.0, 129.1, 131.4, 131.9, 132.7, 133.4, 141.8, 179.6 | null | [(39.4, None, None), (77.0, None, None), (109.7, None, None), (121.3, None, None), (125.1, None, None), (125.2, None, None), (125.3, None, None), (125.5, None, None), (127.4, None, None), (128.4, None, None), (129.0, None, None), (129.1, None, None), (131.4, None, None), (131.9, None, None), (132.7, None, None), (133.4... | 19 | 19 | 18 |
10.1002_chem.201201395 | c1ccc(CC2(Br)C(=O)Nc3cccc(Cl)c32)cc1 | 2 | 2 | [0.15367385 0.64257812 0.23990809 0.69570314] | [0.15090994 0.64375004 0.85018126 0.73125003] | 1H NMR | 300 MHz | CDCl3 | 3.73 (d, J = 13.2 Hz, 1H), 4.18 (d, J = 13.2 Hz, 1H), 6.65 (d, J = 7.8 Hz, 1H), 7.03-7.17 (m, 7H), 8.69 (s, 1H) | null | [('d', ['13.2Hz'], '1H', 3.73, 3.73), ('d', ['13.2Hz'], '1H', 4.18, 4.18), ('d', ['7.8Hz'], '1H', 6.65, 6.65), ('m', [], '7H', 7.17, 7.03), ('s', [], '1H', 8.69, 8.69)] | 11 | 8 | 11 |
10.1002_chem.201201395 | c1ccc(CC2(Br)C(=O)Nc3cccc(Cl)c32)cc1 | 2 | 2 | [0.15367385 0.64257812 0.23990809 0.69570314] | [0.15090994 0.64375004 0.85018126 0.73125003] | 13C NMR | not_known | DMSO-d6 | 41.6, 56.6, 109.2, 123.2, 124.8, 127.5, 128.3, 129.3, 131.1, 132.0, 134.6, 142.9, 173.6 | null | [(41.6, None, None), (56.6, None, None), (109.2, None, None), (123.2, None, None), (124.8, None, None), (127.5, None, None), (128.3, None, None), (129.3, None, None), (131.1, None, None), (132.0, None, None), (134.6, None, None), (142.9, None, None), (173.6, None, None)] | 15 | 13 | 13 |
10.1002_chem.201201395 | c1ccc(CC2(Cl)C(=O)Nc3ccccc32)cc1 | 2 | 2 | [0.15256829 0.82968756 0.23769698 0.87968753] | [0.1962382 0.82890628 0.85018126 0.88046881] | 1H NMR | 300 MHz | CDCl3 | 3.56 (s, 2H), 6.76 (d, J = 7.8 Hz, 1H), 6.98-7.01 (m, 2H), 7.08-7.13 (m, 4H), 7.20-7.22 (m, 1H), 7.30 (d, J = 7.5 Hz, 1H), 8.42 (s, 1H) | null | [('s', [], '2H', 3.56, 3.56), ('d', ['7.8Hz'], '1H', 6.76, 6.76), ('m', [], '2H', 7.01, 6.98), ('m', [], '4H', 7.13, 7.08), ('m', [], '1H', 7.22, 7.2), ('d', ['7.5Hz'], '1H', 7.3, 7.3), ('s', [], '1H', 8.42, 8.42)] | 12 | 9 | 12 |
10.1002_chem.201201395 | c1ccc(CC2(Br)C(=O)Nc3ccc(Br)cc32)cc1 | 3 | 3 | [0.53288343 0.12753907 0.64122904 0.17402344] | [0.14980437 0.18281251 0.85018126 0.28828126] | 1H NMR | 300 MHz | CDCl3 | 3.63 (d, J = 13.5 Hz, 1H), 3.71 (d, J = 13.5 Hz, 1H), 6.66 (d, J = 8.4 Hz, 1H), 6.98-7.00 (m, 2H), 7.09-7.16 (m, 3H), 7.33 (dd, J = 1.8 Hz, 8.3 Hz, 1H), 7.50 (s, 1H), 8.68 (s, 1H) | null | [('d', ['13.5Hz'], '1H', 3.63, 3.63), ('d', ['13.5Hz'], '1H', 3.71, 3.71), ('d', ['8.4Hz'], '1H', 6.66, 6.66), ('m', [], '2H', 7.0, 6.98), ('m', [], '3H', 7.16, 7.09), ('dd', ['1.8Hz', '8.3Hz'], '1H', 7.33, 7.33), ('s', [], '1H', 7.5, 7.5), ('s', [], '1H', 8.68, 8.68)] | 11 | 8 | 11 |
10.1002_chem.201201395 | c1ccc(CC2(Br)C(=O)Nc3ccc(Br)cc32)cc1 | 3 | 3 | [0.53288343 0.12753907 0.64122904 0.17402344] | [0.14980437 0.18281251 0.85018126 0.28828126] | 13C NMR | not_known | DMSO-d6 | 43.0, 56.8, 112.1, 113.8, 127.2, 128.1, 128.5, 130.2, 131.4, 132.9, 134.5, 140.0, 174.0 | null | [(43.0, None, None), (56.8, None, None), (112.1, None, None), (113.8, None, None), (127.2, None, None), (128.1, None, None), (128.5, None, None), (130.2, None, None), (131.4, None, None), (132.9, None, None), (134.5, None, None), (140.0, None, None), (174.0, None, None)] | 15 | 13 | 13 |
10.1002_chem.201201395 | C=CCC1(Br)C(=O)Nc2ccccc21 | 4 | 4 | [0.1522919 0.31445312 0.24350119 0.37421876] | [0.1553322 0.31171876 0.85018126 0.41796879] | 1H NMR | not_known | DMSO-d6 | 2.93 (dd, J = 7.5 Hz, 13.8 Hz, 1H), 3.15 (dd, J = 6.6 Hz, 13.8 Hz, 1H), 5.02-5.10 (m, 2H), 5.36-5.48 (m, 1H), 6.86 (d, J = 7.8 Hz, 1H), 7.00-7.05 (m, 1H), 7.22-7.28 (m, 1H), 7.46 (d, J = 7.2 Hz, 1H), 10.85 (s, 1H) | null | [('dd', ['7.5Hz', '13.8Hz'], '1H', 2.93, 2.93), ('dd', ['6.6Hz', '13.8Hz'], '1H', 3.15, 3.15), ('m', [], '2H', 5.1, 5.02), ('m', [], '1H', 5.48, 5.36), ('d', ['7.8Hz'], '1H', 6.86, 6.86), ('m', [], '1H', 7.05, 7.0), ('m', [], '1H', 7.28, 7.22), ('d', ['7.2Hz'], '1H', 7.46, 7.46), ('s', [], '1H', 10.85, 10.85)] | 10 | 8 | 10 |
10.1002_chem.201201395 | C=CCC1(Br)C(=O)Nc2ccccc21 | 4 | 4 | [0.1522919 0.31445312 0.24350119 0.37421876] | [0.1553322 0.31171876 0.85018126 0.41796879] | 13C NMR | not_known | DMSO-d6 | 42.2, 56.7, 110.3, 120.6, 122.4, 125.1, 129.5, 130.3, 131.3, 140.8, 174.3 | null | [(42.2, None, None), (56.7, None, None), (110.3, None, None), (120.6, None, None), (122.4, None, None), (125.1, None, None), (129.5, None, None), (130.3, None, None), (131.3, None, None), (140.8, None, None), (174.3, None, None)] | 11 | 11 | 11 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccccc3)C(=O)Nc3ccccc32)ccccc1 | 4 | 4 | [0.1522919 0.67070315 0.27749739 0.7519532 ] | [0.15146272 0.59023439 0.85018126 0.6589844 ] | 1H NMR | not_known | DMSO-d6 | 3.19 (d, J = 12.6 Hz, 1H), 3.41 (d, J = 12.6 Hz, 1H), 6.64 (d, J = 7.5 Hz, 1H), 6.87-6.97 (m, 3H), 7.10-7.15 (m, 4H), 7.19 (d, J = 7.5 Hz, 1H), 7.35-7.42 (m, 5H), 8.32 (s, 1H), 10.33 (s, 1H) | null | [('d', ['12.6Hz'], '1H', 3.19, 3.19), ('d', ['12.6Hz'], '1H', 3.41, 3.41), ('d', ['7.5Hz'], '1H', 6.64, 6.64), ('m', [], '3H', 6.97, 6.87), ('m', [], '4H', 7.15, 7.1), ('d', ['7.5Hz'], '1H', 7.19, 7.19), ('m', [], '5H', 7.42, 7.35), ('s', [], '1H', 8.32, 8.32), ('s', [], '1H', 10.33, 10.33)] | 18 | 13 | 18 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccccc3)C(=O)Nc3ccccc32)ccccc1 | 4 | 4 | [0.1522919 0.67070315 0.27749739 0.7519532 ] | [0.15146272 0.59023439 0.85018126 0.6589844 ] | 13C NMR | not_known | DMSO-d6 | 40.1, 85.6, 109.6, 121.5, 125.0, 126.8, 127.0, 127.8, 128.2, 128.9, 129.7, 130.4, 130.5, 131.4, 133.8, 142.5, 150.4, 175.8 | null | [(40.1, None, None), (85.6, None, None), (109.6, None, None), (121.5, None, None), (125.0, None, None), (126.8, None, None), (127.0, None, None), (127.8, None, None), (128.2, None, None), (128.9, None, None), (129.7, None, None), (130.4, None, None), (130.5, None, None), (131.4, None, None), (133.8, None, None), (142.5... | 22 | 18 | 18 |
10.1002_chem.201201395 | c1ccc(C=NO[C@@]2(Cc3ccccc3Br)C(=O)Nc3ccccc32)cc1 | 4 | 4 | [0.15367385 0.85546882 0.27805017 0.93671879] | [0.29297534 0.84921881 0.85018126 0.89921878] | 1H NMR | not_known | DMSO-d6 | 3.38 (d, J = 13.8 Hz, 1H), 3.59 (d, J = 13.8 Hz, 1H), 6.76-6.88 (m, 3H), 7.15-7.20 (m, 2H), 7.27-7.42 (m, 7H), 7.50 (d, J = 7.8 Hz, 1H), 8.36 (s, 1H), 10.56 (s, 1H) | null | [('d', ['13.8Hz'], '1H', 3.38, 3.38), ('d', ['13.8Hz'], '1H', 3.59, 3.59), ('m', [], '3H', 6.88, 6.76), ('m', [], '2H', 7.2, 7.15), ('m', [], '7H', 7.42, 7.27), ('d', ['7.8Hz'], '1H', 7.5, 7.5), ('s', [], '1H', 8.36, 8.36), ('s', [], '1H', 10.56, 10.56)] | 17 | 14 | 17 |
10.1002_chem.201201395 | c1ccc(C=NO[C@@]2(Cc3ccccc3Br)C(=O)Nc3ccccc32)cc1 | 4 | 4 | [0.15367385 0.85546882 0.27805017 0.93671879] | [0.29297534 0.84921881 0.85018126 0.89921878] | 13C NMR | not_known | DMSO-d6 | 39.1, 84.5, 109.7, 121.3, 125.0, 125.7, 127.0, 127.3, 127.8, 128.8, 129.0, 129.7, 130.3, 131.2, 132.1, 132.5, 133.9, 142.2, 150.6, 175.8 | null | [(39.1, None, None), (84.5, None, None), (109.7, None, None), (121.3, None, None), (125.0, None, None), (125.7, None, None), (127.0, None, None), (127.3, None, None), (127.8, None, None), (128.8, None, None), (129.0, None, None), (129.7, None, None), (130.3, None, None), (131.2, None, None), (132.1, None, None), (132.5... | 22 | 20 | 20 |
10.1002_chem.201201395 | c1ccc(C=NO[C@@]2(Cc3cccc(Br)c3)C(=O)Nc3ccccc32)cc1 | 5 | 5 | [0.1522919 0.20703127 0.27805017 0.28828126] | [0.29297534 0.20117189 0.85018126 0.28789064] | 1H NMR | 300 MHz | CDCl3 | 3.24 (d, J = 13.2 Hz, 1H), 3.49 (d, J = 13.2 Hz, 1H), 6.77 (d, J = 7.8 Hz, 1H), 6.95-7.06 (m, 4H), 7.15-7.39 (m, 8H), 8.18 (s, 1H), 8.42 (s, 1H) | null | [('d', ['13.2Hz'], '1H', 3.24, 3.24), ('d', ['13.2Hz'], '1H', 3.49, 3.49), ('d', ['7.8Hz'], '1H', 6.77, 6.77), ('m', [], '4H', 7.06, 6.95), ('m', [], '8H', 7.39, 7.15), ('s', [], '1H', 8.18, 8.18), ('s', [], '1H', 8.42, 8.42)] | 17 | 14 | 17 |
10.1002_chem.201201395 | c1ccc(C=NO[C@@]2(Cc3cccc(Br)c3)C(=O)Nc3ccccc32)cc1 | 5 | 5 | [0.1522919 0.20703127 0.27805017 0.28828126] | [0.29297534 0.20117189 0.85018126 0.28789064] | 13C NMR | not_known | DMSO-d6 | 39.5, 85.4, 109.8, 121.0, 121.7, 125.0, 127.1, 128.0, 128.9, 129.5, 129.8, 129.9, 130.0, 130.5, 131.3, 133.1, 136.7, 142.5, 150.6, 175.6 | null | [(39.5, None, None), (85.4, None, None), (109.8, None, None), (121.0, None, None), (121.7, None, None), (125.0, None, None), (127.1, None, None), (128.0, None, None), (128.9, None, None), (129.5, None, None), (129.8, None, None), (129.9, None, None), (130.0, None, None), (130.5, None, None), (131.3, None, None), (133.1... | 22 | 20 | 20 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccc(Cl)cc3)C(=O)Nc3ccccc32)ccccc1 | 5 | 5 | [0.15256829 0.39140628 0.27805017 0.48828129] | [0.29297534 0.38632815 0.85128682 0.49101565] | 1H NMR | 300 MHz | CDCl3 | 3.26 (d, J = 13.2 Hz, 1H), 3.47 (d, J = 13.2 Hz, 1H), 6.74 (d, J = 7.8 Hz, 1H), 6.97-7.01 (m, 3H), 7.08-7.14 (m, 3H), 7.17-7.24 (m, 4H), 7.38 (d, J = 6.9 Hz, 2H), 8.17 (s, 1H), 8.21 (s, 1H) | null | [('d', ['13.2Hz'], '1H', 3.26, 3.26), ('d', ['13.2Hz'], '1H', 3.47, 3.47), ('d', ['7.8Hz'], '1H', 6.74, 6.74), ('m', [], '3H', 7.01, 6.97), ('m', [], '3H', 7.14, 7.08), ('m', [], '4H', 7.24, 7.17), ('d', ['6.9Hz'], '2H', 7.38, 7.38), ('s', [], '1H', 8.17, 8.17), ('s', [], '1H', 8.21, 8.21)] | 17 | 12 | 17 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccc(Cl)cc3)C(=O)Nc3ccccc32)ccccc1 | 5 | 5 | [0.15256829 0.39140628 0.27805017 0.48828129] | [0.29297534 0.38632815 0.85128682 0.49101565] | 13C NMR | 75 MHz | CDCl3 | 40.4, 85.7, 110.3, 122.4, 125.0, 127.3, 128.0, 128.2, 128.4, 129.7, 130.1, 131.2, 132.0, 132.1, 132.8, 141.0, 150.8, 177.8 | null | [(40.4, None, None), (85.7, None, None), (110.3, None, None), (122.4, None, None), (125.0, None, None), (127.3, None, None), (128.0, None, None), (128.2, None, None), (128.4, None, None), (129.7, None, None), (130.1, None, None), (131.2, None, None), (132.0, None, None), (132.1, None, None), (132.8, None, None), (141.0... | 22 | 18 | 18 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccccc3C)C(=O)Nc3ccccc32)ccccc1 | 6 | 6 | [0.1522919 0.54101566 0.27777379 0.62226567] | [0.14372375 0.53437504 0.85128682 0.71406254] | 1H NMR | not_known | DMSO-d6 | 2.07 (s, 3H), 3.16 (d, J = 13.8 Hz, 1H), 3.39 (d, J = 13.8 Hz, 1H), 6.76 (d, J = 7.8 Hz, 1H), 6.84-6.86 (m, 2H), 7.01-7.07 (m, 4H), 7.17-7.20 (m, 1H), 7.33-7.41 (m, 5H), 8.33 (s, 1H), 10.43 (s, 1H) | null | [('s', [], '3H', 2.07, 2.07), ('d', ['13.8Hz'], '1H', 3.16, 3.16), ('d', ['13.8Hz'], '1H', 3.39, 3.39), ('d', ['7.8Hz'], '1H', 6.76, 6.76), ('m', [], '2H', 6.86, 6.84), ('m', [], '4H', 7.07, 7.01), ('m', [], '1H', 7.2, 7.17), ('m', [], '5H', 7.41, 7.33), ('s', [], '1H', 8.33, 8.33), ('s', [], '1H', 10.43, 10.43)] | 20 | 15 | 20 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccccc3C)C(=O)Nc3ccccc32)ccccc1 | 6 | 6 | [0.1522919 0.54101566 0.27777379 0.62226567] | [0.14372375 0.53437504 0.85128682 0.71406254] | 13C NMR | not_known | DMSO-d6 | 19.7, 36.6, 85.3, 109.7, 121.3, 124.8, 125.2, 126.9, 127.0, 128.5, 128.8, 129.6, 130.0, 130.3, 131.0, 131.3, 132.6, 137.3, 142.3, 150.4, 176.3 | null | [(19.7, None, None), (36.6, None, None), (85.3, None, None), (109.7, None, None), (121.3, None, None), (124.8, None, None), (125.2, None, None), (126.9, None, None), (127.0, None, None), (128.5, None, None), (128.8, None, None), (129.6, None, None), (130.0, None, None), (130.3, None, None), (131.0, None, None), (131.3,... | 23 | 21 | 21 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccco3)C(=O)Nc3ccccc32)ccccc1 | 6 | 6 | [0.15422663 0.71992192 0.27694461 0.79804692] | [0.29104058 0.71953128 0.85018126 0.80625006] | 1H NMR | not_known | DMSO-d6 | 3.26 (d, J = 14.4 Hz, 1H), 3.49 (d, J = 14.4 Hz, 1H), 5.92 (d, J = 2.7 Hz, 1H), 6.27 (s, 1H), 6.77 (d, J = 7.8 Hz, 1H), 6.89-6.94 (m, 1H), 7.13 (d, J = 7.2 Hz, 1H), 7.17-7.22 (m, 1H), 7.35-7.42 (m, 6H), 8.32 (s, 1H), 10.48 (s, 1H) | null | [('d', ['14.4Hz'], '1H', 3.26, 3.26), ('d', ['14.4Hz'], '1H', 3.49, 3.49), ('d', ['2.7Hz'], '1H', 5.92, 5.92), ('s', [], '1H', 6.27, 6.27), ('d', ['7.8Hz'], '1H', 6.77, 6.77), ('m', [], '1H', 6.94, 6.89), ('d', ['7.2Hz'], '1H', 7.13, 7.13), ('m', [], '1H', 7.22, 7.17), ('m', [], '6H', 7.42, 7.35), ('s', [], '1H', 8.32,... | 16 | 13 | 16 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccco3)C(=O)Nc3ccccc32)ccccc1 | 6 | 6 | [0.15422663 0.71992192 0.27694461 0.79804692] | [0.29104058 0.71953128 0.85018126 0.80625006] | 13C NMR | not_known | DMSO-d6 | 32.8, 83.7, 108.4, 109.7, 110.5, 121.6, 124.8, 127.0, 128.2, 128.8, 129.8, 130.4, 131.3, 142.1, 142.6, 148.6, 150.5, 175.4 | null | [(32.8, None, None), (83.7, None, None), (108.4, None, None), (109.7, None, None), (110.5, None, None), (121.6, None, None), (124.8, None, None), (127.0, None, None), (128.2, None, None), (128.8, None, None), (129.8, None, None), (130.4, None, None), (131.3, None, None), (142.1, None, None), (142.6, None, None), (148.6... | 20 | 18 | 18 |
10.1002_chem.201201395 | c1ccc(C=NO[C@@]2(Cc3cccs3)C(=O)Nc3ccccc32)cc1 | 7 | 7 | [0.15422663 0.08994141 0.27694461 0.16767579] | [0.2874475 0.08989258 0.85018126 0.17656251] | 1H NMR | not_known | DMSO-d6 | 3.46 (d, J = 14.1 Hz, 1H), 3.64 (d, J = 14.1 Hz, 1H), 6.70 (d, J = 2.7 Hz, 1H), 6.74 (d, J = 7.8 Hz, 1H), 6.84-6.86 (m, 1H), 6.91-6.94 (m, 1H), 7.17-7.20 (m, 2H), 7.27 (d, J = 5.1 Hz, 1H), 7.35-7.45 (m, 5H), 8.35 (s, 1H), 10.44 (s, 1H) | null | [('d', ['14.1Hz'], '1H', 3.46, 3.46), ('d', ['14.1Hz'], '1H', 3.64, 3.64), ('d', ['2.7Hz'], '1H', 6.7, 6.7), ('d', ['7.8Hz'], '1H', 6.74, 6.74), ('m', [], '1H', 6.86, 6.84), ('m', [], '1H', 6.94, 6.91), ('m', [], '2H', 7.2, 7.17), ('d', ['5.1Hz'], '1H', 7.27, 7.27), ('m', [], '5H', 7.45, 7.35), ('s', [], '1H', 8.35, 8.... | 16 | 13 | 16 |
10.1002_chem.201201395 | c1ccc(C=NO[C@@]2(Cc3cccs3)C(=O)Nc3ccccc32)cc1 | 7 | 7 | [0.15422663 0.08994141 0.27694461 0.16767579] | [0.2874475 0.08989258 0.85018126 0.17656251] | 13C NMR | not_known | DMSO-d6 | 34.5, 84.7, 109.8, 121.7, 124.9, 125.6, 126.5, 127.1, 127.9, 128.1, 128.9, 130.0, 130.4, 131.3, 135.3, 142.9, 150.6, 175.4 | null | [(34.5, None, None), (84.7, None, None), (109.8, None, None), (121.7, None, None), (124.9, None, None), (125.6, None, None), (126.5, None, None), (127.1, None, None), (127.9, None, None), (128.1, None, None), (128.9, None, None), (130.0, None, None), (130.4, None, None), (131.3, None, None), (135.3, None, None), (142.9... | 20 | 18 | 18 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccccc3)C(=O)Nc3ccc(Br)cc32)ccccc1 | 7 | 7 | [0.15339747 0.72578129 0.30375461 0.80703126] | [0.3175742 0.71953128 0.85018126 0.80625006] | 1H NMR | not_known | DMSO-d6 | 3.20 (d, J = 12.9 Hz, 1H), 3.48 (d, J = 12.9 Hz, 1H), 6.64 (d, J = 8.1 Hz, 1H), 7.01-7.04 (m, 2H), 7.16-7.17 (m, 3H), 7.32-7.44 (m, 7H), 8.36 (s, 1H), 10.51 (s, 1H) | null | [('d', ['12.9Hz'], '1H', 3.2, 3.2), ('d', ['12.9Hz'], '1H', 3.48, 3.48), ('d', ['8.1Hz'], '1H', 6.64, 6.64), ('m', [], '2H', 7.04, 7.01), ('m', [], '3H', 7.17, 7.16), ('m', [], '7H', 7.44, 7.32), ('s', [], '1H', 8.36, 8.36), ('s', [], '1H', 10.51, 10.51)] | 17 | 12 | 17 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccccc3)C(=O)Nc3ccc(Br)cc32)ccccc1 | 7 | 7 | [0.15339747 0.72578129 0.30375461 0.80703126] | [0.3175742 0.71953128 0.85018126 0.80625006] | 13C NMR | not_known | DMSO-d6 | 39.7, 85.5, 111.5, 113.2, 126.9, 127.0, 127.8, 127.9, 128.8, 130.4, 130.5, 130.7, 131.1, 132.3, 133.5, 141.8, 150.8, 175.4 | null | [(39.7, None, None), (85.5, None, None), (111.5, None, None), (113.2, None, None), (126.9, None, None), (127.0, None, None), (127.8, None, None), (127.9, None, None), (128.8, None, None), (130.4, None, None), (130.5, None, None), (130.7, None, None), (131.1, None, None), (132.3, None, None), (133.5, None, None), (141.8... | 22 | 18 | 18 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccccc3)C(=O)Nc3ccc(C)cc32)ccccc1 | 8 | 8 | [0.15256829 0.09604493 0.29297534 0.17734375] | [0.30568935 0.08994141 0.85294518 0.17646485] | 1H NMR | not_known | DMSO-d6 | 2.20 (s, 3H), 3.18 (d, J = 12.6 Hz, 1H), 3.39 (d, J = 12.6 Hz, 1H), 6.54 (d, J = 7.8 Hz, 1H), 6.94-7.02 (m, 4H), 7.13-7.15 (m, 3H), 7.31-7.44 (m, 5H), 8.33 (s, 1H), 10.22 (s, 1H) | null | [('s', [], '3H', 2.2, 2.2), ('d', ['12.6Hz'], '1H', 3.18, 3.18), ('d', ['12.6Hz'], '1H', 3.39, 3.39), ('d', ['7.8Hz'], '1H', 6.54, 6.54), ('m', [], '4H', 7.02, 6.94), ('m', [], '3H', 7.15, 7.13), ('m', [], '5H', 7.44, 7.31), ('s', [], '1H', 8.33, 8.33), ('s', [], '1H', 10.22, 10.22)] | 20 | 13 | 20 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(Cc3ccccc3)C(=O)Nc3ccc(C)cc32)ccccc1 | 8 | 8 | [0.15256829 0.09604493 0.29297534 0.17734375] | [0.30568935 0.08994141 0.85294518 0.17646485] | 13C NMR | not_known | DMSO-d6 | 20.7, 40.1, 85.6, 109.3, 125.5, 126.7, 127.0, 127.8, 128.3, 128.8, 129.9, 130.2, 130.3, 130.4, 131.4, 133.9, 140.0, 150.3, 175.7 | null | [(20.7, None, None), (40.1, None, None), (85.6, None, None), (109.3, None, None), (125.5, None, None), (126.7, None, None), (127.0, None, None), (127.8, None, None), (128.3, None, None), (128.8, None, None), (129.9, None, None), (130.2, None, None), (130.3, None, None), (130.4, None, None), (131.4, None, None), (133.9,... | 23 | 19 | 19 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(CC=C)C(=O)Nc3ccccc32)ccccc1 | 8 | 8 | [0.15367385 0.45937501 0.27749739 0.52343754] | [0.29186976 0.4605469 0.85018126 0.52851567] | 1H NMR | 300 MHz | CDCl3 | 2.82 (dd, J = 8.1 Hz, 13.5 Hz, 1H), 2.95 (dd, J = 6.4 Hz, 13.5 Hz, 1H), 5.05-5.16 (m, 2H), 5.61-5.67 (m, 1H), 6.88 (d, J = 7.8 Hz, 1H), 6.99-7.04 (m, 1H), 7.17-7.28 (m, 4H), 7.33-7.39 (m, 3H), 8.15 (s, 1H), 8.98 (s, 1H) | null | [('dd', ['8.1Hz', '13.5Hz'], '1H', 2.82, 2.82), ('dd', ['6.4Hz', '13.5Hz'], '1H', 2.95, 2.95), ('m', [], '2H', 5.16, 5.05), ('m', [], '1H', 5.67, 5.61), ('d', ['7.8Hz'], '1H', 6.88, 6.88), ('m', [], '1H', 7.04, 6.99), ('m', [], '4H', 7.28, 7.17), ('m', [], '3H', 7.39, 7.33), ('s', [], '1H', 8.15, 8.15), ('s', [], '1H',... | 16 | 12 | 16 |
10.1002_chem.201201395 | c1(/C=N/O[C@@]2(CC=C)C(=O)Nc3ccccc32)ccccc1 | 8 | 8 | [0.15367385 0.45937501 0.27749739 0.52343754] | [0.29186976 0.4605469 0.85018126 0.52851567] | 13C NMR | 75 MHz | CDCl3 | 39.5, 84.9, 110.2, 120.2, 122.6, 124.6, 127.3, 128.4, 129.0, 129.5, 130.0, 130.1, 131.4, 141.1, 150.6, 177.8 | null | [(39.5, None, None), (84.9, None, None), (110.2, None, None), (120.2, None, None), (122.6, None, None), (124.6, None, None), (127.3, None, None), (128.4, None, None), (129.0, None, None), (129.5, None, None), (130.0, None, None), (130.1, None, None), (131.4, None, None), (141.1, None, None), (150.6, None, None), (177.8... | 18 | 16 | 16 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3ccc(Cl)cc3)C(=O)Nc3ccccc32)cc1 | 8 | 8 | [0.15256829 0.64921878 0.32558955 0.70390628] | [0.34079113 0.64570317 0.84907565 0.7136719 ] | 1H NMR | not_known | DMSO-d6 | 3.20 (d, J = 12.6 Hz, 1H), 3.43 (d, J = 12.6 Hz, 1H), 6.66 (d, J = 7.8 Hz, 1H), 6.89-7.00 (m, 3H), 7.12-7.17 (m, 4H), 7.21 (d, J = 7.2 Hz, 1H), 7.44 (s, 4H), 8.37 (s, 1H), 10.35 (s, 1H) | null | [('d', ['12.6Hz'], '1H', 3.2, 3.2), ('d', ['12.6Hz'], '1H', 3.43, 3.43), ('d', ['7.8Hz'], '1H', 6.66, 6.66), ('m', [], '3H', 7.0, 6.89), ('m', [], '4H', 7.17, 7.12), ('d', ['7.2Hz'], '1H', 7.21, 7.21), ('s', [], '4H', 7.44, 7.44), ('s', [], '1H', 8.37, 8.37), ('s', [], '1H', 10.35, 10.35)] | 17 | 12 | 17 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3ccc(Cl)cc3)C(=O)Nc3ccccc32)cc1 | 8 | 8 | [0.15256829 0.64921878 0.32558955 0.70390628] | [0.34079113 0.64570317 0.84907565 0.7136719 ] | 13C NMR | not_known | DMSO-d6 | 40.0, 85.7, 109.6, 121.5, 124.9, 126.8, 127.8, 128.1, 128.6, 129.0, 129.7, 130.3, 130.4, 133.7, 134.9, 142.5, 149.4, 175.6 | null | [(40.0, None, None), (85.7, None, None), (109.6, None, None), (121.5, None, None), (124.9, None, None), (126.8, None, None), (127.8, None, None), (128.1, None, None), (128.6, None, None), (129.0, None, None), (129.7, None, None), (130.3, None, None), (130.4, None, None), (133.7, None, None), (134.9, None, None), (142.5... | 22 | 18 | 18 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3cccc(Br)c3)C(=O)Nc3ccccc32)cc1 | 8 | 8 | [0.15395024 0.83671878 0.30209625 0.88984379] | [0.3142575 0.83125004 0.85128682 0.90000006] | 1H NMR | not_known | DMSO-d6 | 3.22 (d, J = 12.6 Hz, 1H), 3.44 (d, J = 12.6 Hz, 1H), 6.66 (d, J = 7.5 Hz, 1H), 6.92-7.00 (m, 3H), 7.12-7.18 (m, 4H), 7.22 (d, J = 7.2 Hz, 1H), 7.39-7.34 (m, 1H), 7.22 (d, J = 7.8 Hz, 1H), 7.56-7.59 (m, 2H), 8.35 (s, 1H), 10.37 (s, 1H) | null | [('d', ['12.6Hz'], '1H', 3.22, 3.22), ('d', ['12.6Hz'], '1H', 3.44, 3.44), ('d', ['7.5Hz'], '1H', 6.66, 6.66), ('m', [], '3H', 7.0, 6.92), ('m', [], '4H', 7.18, 7.12), ('d', ['7.2Hz'], '1H', 7.22, 7.22), ('m', [], '1H', 7.39, 7.34), ('d', ['7.8Hz'], '1H', 7.22, 7.22), ('m', [], '2H', 7.59, 7.56), ('s', [], '1H', 8.35, ... | 17 | 14 | 17 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3cccc(Br)c3)C(=O)Nc3ccccc32)cc1 | 8 | 8 | [0.15395024 0.83671878 0.30209625 0.88984379] | [0.3142575 0.83125004 0.85128682 0.90000006] | 13C NMR | not_known | DMSO-d6 | 39.9, 85.8, 109.6, 121.5, 122.0, 125.0, 125.9, 126.8, 127.8, 128.0, 129.4, 129.7, 130.4, 131.0, 132.9, 133.7, 133.8, 142.5, 149.1, 175.5 | null | [(39.9, None, None), (85.8, None, None), (109.6, None, None), (121.5, None, None), (122.0, None, None), (125.0, None, None), (125.9, None, None), (126.8, None, None), (127.8, None, None), (128.0, None, None), (129.4, None, None), (129.7, None, None), (130.4, None, None), (131.0, None, None), (132.9, None, None), (133.7... | 22 | 20 | 20 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3ccccc3Br)C(=O)Nc3ccccc32)cc1 | 9 | 9 | [0.15450302 0.20546876 0.30154347 0.26093751] | [0.31536306 0.20117189 0.85018126 0.26875001] | 1H NMR | not_known | DMSO-d6 | 3.24 (d, J = 12.6 Hz, 1H), 3.46 (d, J = 12.6 Hz, 1H), 6.65 (d, J = 7.5 Hz, 1H), 6.93-7.00 (m, 3H), 7.12-7.15 (m, 4H), 7.26 (d, J = 7.2 Hz, 1H), 7.31-7.37 (m, 3H), 7.64-7.67 (m, 1H), 8.45 (s, 1H), 10.37 (s, 1H) | null | [('d', ['12.6Hz'], '1H', 3.24, 3.24), ('d', ['12.6Hz'], '1H', 3.46, 3.46), ('d', ['7.5Hz'], '1H', 6.65, 6.65), ('m', [], '3H', 7.0, 6.93), ('m', [], '4H', 7.15, 7.12), ('d', ['7.2Hz'], '1H', 7.26, 7.26), ('m', [], '3H', 7.37, 7.31), ('m', [], '1H', 7.67, 7.64), ('s', [], '1H', 8.45, 8.45), ('s', [], '1H', 10.37, 10.37)... | 17 | 14 | 17 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3ccccc3Br)C(=O)Nc3ccccc32)cc1 | 9 | 9 | [0.15450302 0.20546876 0.30154347 0.26093751] | [0.31536306 0.20117189 0.85018126 0.26875001] | 13C NMR | not_known | DMSO-d6 | 39.9, 86.0, 109.7, 121.5, 123.0, 125.0, 126.8, 127.5, 127.8, 127.9, 128.1, 129.8, 130.3, 130.4, 132.2, 133.2, 133.6, 142.5, 149.0, 175.4 | null | [(39.9, None, None), (86.0, None, None), (109.7, None, None), (121.5, None, None), (123.0, None, None), (125.0, None, None), (126.8, None, None), (127.5, None, None), (127.8, None, None), (127.9, None, None), (128.1, None, None), (129.8, None, None), (130.3, None, None), (130.4, None, None), (132.2, None, None), (133.2... | 22 | 20 | 20 |
10.1002_chem.201201395 | [C-]#[N+]c1ccc(/C=N/O[C@@]2(Cc3ccccc3)C(=O)Nc3ccccc32)cc1 | 9 | 9 | [0.15256829 0.3916016 0.33111742 0.44609378] | [0.34659534 0.38652347 0.8485229 0.45390628] | 1H NMR | not_known | DMSO-d6 | 3.23 (d, J = 12.6 Hz, 1H), 3.46 (d, J = 12.6 Hz, 1H), 6.67 (d, J = 7.8 Hz, 1H), 6.90-7.00 (m, 3H), 7.13-7.18 (m, 4H), 7.22 (d, J = 7.5 Hz, 1H), 7.59 (d, J = 7.8 Hz, 2H), 7.84 (d, J = 7.8 Hz, 2H), 8.46 (s, 1H), 10.38 (s, 1H) | null | [('d', ['12.6Hz'], '1H', 3.23, 3.23), ('d', ['12.6Hz'], '1H', 3.46, 3.46), ('d', ['7.8Hz'], '1H', 6.67, 6.67), ('m', [], '3H', 7.0, 6.9), ('m', [], '4H', 7.18, 7.13), ('d', ['7.5Hz'], '1H', 7.22, 7.22), ('d', ['7.8Hz'], '2H', 7.59, 7.59), ('d', ['7.8Hz'], '2H', 7.84, 7.84), ('s', [], '1H', 8.46, 8.46), ('s', [], '1H', ... | 17 | 12 | 17 |
10.1002_chem.201201395 | [C-]#[N+]c1ccc(/C=N/O[C@@]2(Cc3ccccc3)C(=O)Nc3ccccc32)cc1 | 9 | 9 | [0.15256829 0.3916016 0.33111742 0.44609378] | [0.34659534 0.38652347 0.8485229 0.45390628] | 13C NMR | not_known | DMSO-d6 | 39.9, 86.0, 109.7, 112.4, 118.5, 121.5, 125.0, 126.8, 127.6, 127.8, 127.9, 129.8, 130.4, 132.8, 133.7, 135.8, 142.5, 149.3, 175.4 | null | [(39.9, None, None), (86.0, None, None), (109.7, None, None), (112.4, None, None), (118.5, None, None), (121.5, None, None), (125.0, None, None), (126.8, None, None), (127.6, None, None), (127.8, None, None), (127.9, None, None), (129.8, None, None), (130.4, None, None), (132.8, None, None), (133.7, None, None), (135.8... | 23 | 19 | 19 |
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