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_d4ob01907e | c1(C(F)(F)F)ccc(-n2cccc2)cn1 | 8 | 8 | [0.1529925 0.51679692 0.3032234 0.5808594 ] | [0.14802163 0.58984379 0.84836274 0.69453129] | 1H NMR | 600 MHz | CDCl3 | 8.83 (d, J = 2.5 Hz, 1H), 7.83 (dd, J = 8.5, 2.5 Hz, 1H), 7.75 (d, J = 8.5 Hz, 1H), 7.17-7.14 (m, 2H), 6.47-6.41 (m, 2H) | null | [('d', ['2.5Hz'], '1H', 8.83, 8.83), ('dd', ['8.5Hz', '2.5Hz'], '1H', 7.83, 7.83), ('d', ['8.5Hz'], '1H', 7.75, 7.75), ('m', [], '2H', 7.17, 7.14), ('m', [], '2H', 6.47, 6.41)] | 7 | 5 | 7 |
10.1039_d4ob01907e | c1(C(F)(F)F)ccc(-n2cccc2)cn1 | 8 | 8 | [0.1529925 0.51679692 0.3032234 0.5808594 ] | [0.14802163 0.58984379 0.84836274 0.69453129] | 13C NMR | 151 MHz | CDCl3 | 144.6 (q, JC-F = 35.4 Hz), 141.4, 138.8, 127.4, 121.4 (q, JC-F = 273.5 Hz), 121.3 (q, JC-F = 2.6 Hz), 118.9, 112.5 | null | [(144.6, 'q', 35.4), (141.4, None, None), (138.8, None, None), (127.4, None, None), (121.4, 'q', 273.5), (121.3, 'q', 2.6), (118.9, None, None), (112.5, None, None)] | 10 | 8 | 8 |
10.1039_d4ob01907e | c1(C(F)(F)F)ccc(-n2cccc2)cn1 | 8 | 8 | [0.1529925 0.51679692 0.3032234 0.5808594 ] | [0.14802163 0.58984379 0.84836274 0.69453129] | 19F NMR | 565 MHz | CDCl3 | -67.41 | null | [(-67.41, None, None)] | 3 | 1 | 1 |
10.1039_d4ob01907e | c1ccc2nc(-n3cccc3)cnc2c1 | 8 | 8 | [0.15133554 0.73906253 0.30101414 0.80312501] | [0.14912627 0.81250007 0.84725811 0.88125001] | 1H NMR | 600 MHz | CDCl3 | 9.03 (s, 1H), 8.06 (dd, J = 8.3, 1.1 Hz, 1H), 7.97 (dd, J = 8.4, 0.9 Hz, 1H), 7.74 (ddd, J = 8.3, 7.0, 1.4 Hz, 1H), 7.72-7.70 (m, 2H), 7.65 (ddd, J = 8.3, 7.0, 1.4 Hz, 1H), 6.47-6.45 (m, 2H) | null | [('s', [], '1H', 9.03, 9.03), ('dd', ['8.3Hz', '1.1Hz'], '1H', 8.06, 8.06), ('dd', ['8.4Hz', '0.9Hz'], '1H', 7.97, 7.97), ('ddd', ['8.3Hz', '7.0Hz', '1.4Hz'], '1H', 7.74, 7.74), ('m', [], '2H', 7.72, 7.7), ('ddd', ['8.3Hz', '7.0Hz', '1.4Hz'], '1H', 7.65, 7.65), ('m', [], '2H', 6.47, 6.45)] | 9 | 7 | 9 |
10.1039_d4ob01907e | c1ccc2nc(-n3cccc3)cnc2c1 | 8 | 8 | [0.15133554 0.73906253 0.30101414 0.80312501] | [0.14912627 0.81250007 0.84725811 0.88125001] | 13C NMR | 151 MHz | CDCl3 | 144.8, 140.7, 140.4, 136.5, 130.9, 129.0, 128.3, 118.3, 112.7 | null | [(144.8, None, None), (140.7, None, None), (140.4, None, None), (136.5, None, None), (130.9, None, None), (129.0, None, None), (128.3, None, None), (118.3, None, None), (112.7, None, None)] | 12 | 10 | 9 |
10.1039_d4ob01907e | c1ccn(-c2ccc3nsnc3c2)c1 | 9 | 9 | [0.15105939 0.17734375 0.29217701 0.23476564] | [0.1474693 0.25703126 0.84781045 0.34296876] | 1H NMR | 600 MHz | CDCl3 | 8.05 (d, J = 9.4 Hz, 1H), 7.91 (d, J = 1.9 Hz, 1H), 7.77 (dd, J = 9.4, 2.2 Hz, 1H), 7.24-7.21 (m, 2H), 6.46-6.42 (m, 2H) | null | [('d', ['9.4Hz'], '1H', 8.05, 8.05), ('d', ['1.9Hz'], '1H', 7.91, 7.91), ('dd', ['9.4Hz', '2.2Hz'], '1H', 7.77, 7.77), ('m', [], '2H', 7.24, 7.21), ('m', [], '2H', 6.46, 6.42)] | 7 | 5 | 7 |
10.1039_d4ob01907e | c1ccn(-c2ccc3nsnc3c2)c1 | 9 | 9 | [0.15105939 0.17734375 0.29217701 0.23476564] | [0.1474693 0.25703126 0.84781045 0.34296876] | 13C NMR | 151 MHz | CDCl3 | 155.2, 152.8, 141.4, 124.6, 122.3, 119.5, 111.8, 109.5 | null | [(155.2, None, None), (152.8, None, None), (141.4, None, None), (124.6, None, None), (122.3, None, None), (119.5, None, None), (111.8, None, None), (109.5, None, None)] | 10 | 8 | 8 |
10.1039_d4ob01907e | Cc1nc2cc(-n3cccc3)ccc2s1 | 9 | 9 | [0.17246177 0.39960938 0.3479613 0.45664065] | [0.14802163 0.46953128 0.84836274 0.57265626] | 1H NMR | 600 MHz | CDCl3 | 7.96 (d, J = 2.1 Hz, 1H), 7.82 (d, J = 8.5 Hz, 1H), 7.42 (dd, J = 8.5, 2.2 Hz, 1H), 7.15 (m, 2H), 6.39 (m, 2H), 2.85 (s, 3H) | null | [('d', ['2.1Hz'], '1H', 7.96, 7.96), ('d', ['8.5Hz'], '1H', 7.82, 7.82), ('dd', ['8.5Hz', '2.2Hz'], '1H', 7.42, 7.42), ('m', [], '2H', 7.15, 7.15), ('m', [], '2H', 6.39, 6.39), ('s', [], '3H', 2.85, 2.85)] | 10 | 6 | 10 |
10.1039_d4ob01907e | Cc1nc2cc(-n3cccc3)ccc2s1 | 9 | 9 | [0.17246177 0.39960938 0.3479613 0.45664065] | [0.14802163 0.46953128 0.84836274 0.57265626] | 13C NMR | 151 MHz | CDCl3 | 169.0, 154.2, 139.4, 132.6, 122.0, 119.6, 118.1, 113.9, 110.6, 20.2 | null | [(169.0, None, None), (154.2, None, None), (139.4, None, None), (132.6, None, None), (122.0, None, None), (119.6, None, None), (118.1, None, None), (113.9, None, None), (110.6, None, None), (20.2, None, None)] | 12 | 10 | 10 |
10.1039_d4ob01907e | c1ccc(-n2ccc3ccccc32)cc1 | 9 | 9 | [0.16900977 0.63085938 0.30764197 0.68867192] | [0.14857395 0.71093757 0.84781045 0.81406256] | 1H NMR | 600 MHz | CDCl3 | 7.80 (d, J = 7.7 Hz, 1H), 7.68-7.65 (m, 1H), 7.58 (dd, J = 3.3, 1.7 Hz, 4H), 7.45-7.40 (m, 2H), 7.34-7.26 (m, 2H), 6.78 (d, J = 2.2 Hz, 1H) | null | [('d', ['7.7Hz'], '1H', 7.8, 7.8), ('m', [], '1H', 7.68, 7.65), ('dd', ['3.3Hz', '1.7Hz'], '4H', 7.58, 7.58), ('m', [], '2H', 7.45, 7.4), ('m', [], '2H', 7.34, 7.26), ('d', ['2.2Hz'], '1H', 6.78, 6.78)] | 11 | 9 | 11 |
10.1039_d4ob01907e | c1ccc(-n2ccc3ccccc32)cc1 | 9 | 9 | [0.16900977 0.63085938 0.30764197 0.68867192] | [0.14857395 0.71093757 0.84781045 0.81406256] | 13C NMR | 151 MHz | CDCl3 | 139.8, 135.8, 129.5, 129.3, 127.9, 126.4, 124.3, 122.3, 121.1, 120.3, 110.5, 103.5 | null | [(139.8, None, None), (135.8, None, None), (129.5, None, None), (129.3, None, None), (127.9, None, None), (126.4, None, None), (124.3, None, None), (122.3, None, None), (121.1, None, None), (120.3, None, None), (110.5, None, None), (103.5, None, None)] | 14 | 12 | 12 |
10.1039_d4ob01907e | O(C)c1ccc2c(ccn2-c2ccccc2)c1 | 10 | 10 | [0.15078323 0.09453125 0.33884802 0.15019532] | [0.14857395 0.16416016 0.84836274 0.26796876] | 1H NMR | 600 MHz | CDCl3 | 7.55-7.50 (m, 5H), 7.39-7.35 (m, 2H), 7.20 (d, J = 2.5 Hz, 1H), 6.95 (dd, J = 8.9, 2.5 Hz, 1H), 6.66 (dd, J = 3.2, 0.6 Hz, 1H), 3.92 (s, 3H) | null | [('m', [], '5H', 7.55, 7.5), ('m', [], '2H', 7.39, 7.35), ('d', ['2.5Hz'], '1H', 7.2, 7.2), ('dd', ['8.9Hz', '2.5Hz'], '1H', 6.95, 6.95), ('dd', ['3.2Hz', '0.6Hz'], '1H', 6.66, 6.66), ('s', [], '3H', 3.92, 3.92)] | 13 | 9 | 13 |
10.1039_d4ob01907e | O(C)c1ccc2c(ccn2-c2ccccc2)c1 | 10 | 10 | [0.15078323 0.09453125 0.33884802 0.15019532] | [0.14857395 0.16416016 0.84836274 0.26796876] | 13C NMR | 151 MHz | CDCl3 | 154.5, 139.9, 131.0, 129.8, 129.5, 128.3, 126.2, 123.9, 112.4, 111.3, 103.2, 102.7, 55.8 | null | [(154.5, None, None), (139.9, None, None), (131.0, None, None), (129.8, None, None), (129.5, None, None), (128.3, None, None), (126.2, None, None), (123.9, None, None), (112.4, None, None), (111.3, None, None), (103.2, None, None), (102.7, None, None), (55.8, None, None)] | 15 | 13 | 13 |
10.1039_d4ob01907e | Fc1ccc2c(ccn2-c2ccccc2)c1 | 10 | 10 | [0.15078323 0.31640625 0.31565059 0.37265627] | [0.14802163 0.38632815 0.84891508 0.50976566] | 1H NMR | 600 MHz | CDCl3 | 7.56-7.52 (m, 2H), 7.52-7.47 (m, 3H), 7.45-7.38 (m, 2H), 7.37 (dd, J = 9.4, 2.5 Hz, 1H), 7.00 (td, J = 9.1, 2.5 Hz, 1H), 6.67 (dd, J = 3.1, 0.4 Hz, 1H) | null | [('m', [], '2H', 7.56, 7.52), ('m', [], '3H', 7.52, 7.47), ('m', [], '2H', 7.45, 7.38), ('dd', ['9.4Hz', '2.5Hz'], '1H', 7.37, 7.37), ('td', ['9.1Hz', '2.5Hz'], '1H', 7.0, 7.0), ('dd', ['3.1Hz', '0.4Hz'], '1H', 6.67, 6.67)] | 10 | 8 | 10 |
10.1039_d4ob01907e | Fc1ccc2c(ccn2-c2ccccc2)c1 | 10 | 10 | [0.15078323 0.31640625 0.31565059 0.37265627] | [0.14802163 0.38632815 0.84891508 0.50976566] | 13C NMR | 151 MHz | CDCl3 | 158.1 (d, JC-F = 235.6 Hz), 139.6, 132.5, 129.6, 129.6 (d, JC-F = 10.0 Hz), 129.4, 126.6, 124.2, 111.2 (d, JC-F = 9.7 Hz), 110.6 (d, JC-F = 26.1 Hz), 105.8 (d, JC-F = 23.5 Hz), 103.4 (d, JC-F = 4.5 Hz) | null | [(158.1, 'd', 235.6), (139.6, None, None), (132.5, None, None), (129.6, None, None), (129.6, 'd', 10.0), (129.4, None, None), (126.6, None, None), (124.2, None, None), (111.2, 'd', 9.7), (110.6, 'd', 26.1), (105.8, 'd', 23.5), (103.4, 'd', 4.5)] | 14 | 12 | 12 |
10.1039_d4ob01907e | Fc1ccc2c(ccn2-c2ccccc2)c1 | 10 | 10 | [0.15078323 0.31640625 0.31565059 0.37265627] | [0.14802163 0.38632815 0.84891508 0.50976566] | 19F NMR | 565 MHz | CDCl3 | -124.12 | null | [(-124.12, None, None)] | 1 | 1 | 1 |
10.1039_d4ob01907e | COc1cccc2c1ccn2-c1ccccc1 | 10 | 10 | [0.15078323 0.55703126 0.32697315 0.61406253] | [0.1474693 0.62734376 0.84891508 0.73203131] | 1H NMR | 600 MHz | CDCl3 | 7.55-7.53 (m, 4H), 7.39 (ddd, J = 8.6, 5.1, 3.6 Hz, 1H), 7.29 (d, J = 3.3 Hz, 1H), 7.24 (d, J = 8.3 Hz, 1H), 7.19 (t, J = 7.9 Hz, 1H), 6.85 (d, J = 3.2 Hz, 1H), 6.64 (d, J = 7.6 Hz, 1H), 4.03 (s, 3H) | null | [('m', [], '4H', 7.55, 7.53), ('ddd', ['8.6Hz', '5.1Hz', '3.6Hz'], '1H', 7.39, 7.39), ('d', ['3.3Hz'], '1H', 7.29, 7.29), ('d', ['8.3Hz'], '1H', 7.24, 7.24), ('t', ['7.9Hz'], '1H', 7.19, 7.19), ('d', ['3.2Hz'], '1H', 6.85, 6.85), ('d', ['7.6Hz'], '1H', 6.64, 6.64), ('s', [], '3H', 4.03, 4.03)] | 13 | 9 | 13 |
10.1039_d4ob01907e | COc1cccc2c1ccn2-c1ccccc1 | 10 | 10 | [0.15078323 0.55703126 0.32697315 0.61406253] | [0.1474693 0.62734376 0.84891508 0.73203131] | 13C NMR | 151 MHz | CDCl3 | 153.4, 139.9, 137.2, 129.5, 126.5, 126.4, 124.3, 123.1, 119.8, 103.9, 100.8, 100.2, 55.4 | null | [(153.4, None, None), (139.9, None, None), (137.2, None, None), (129.5, None, None), (126.5, None, None), (126.4, None, None), (124.3, None, None), (123.1, None, None), (119.8, None, None), (103.9, None, None), (100.8, None, None), (100.2, None, None), (55.4, None, None)] | 15 | 13 | 13 |
10.1039_d4ob01907e | c1ccc(COc2cccc3c2ccn3-c2ccccc2)cc1 | 10 | 11 | [0.15119747 0.7910157 0.38551901 0.88125001] | [0.14802163 0.09003907 0.84946742 0.21328126] | 1H NMR | 600 MHz | CDCl3 | 7.60 (d, J = 7.4 Hz, 2H), 7.57-7.54 (m, 4H), 7.47 (t, J = 7.6 Hz, 2H), 7.40 (ddd, J = 8.0, 5.6, 2.6 Hz, 2H), 7.32 (d, J = 3.2 Hz, 1H), 7.27 (d, J = 8.1 Hz, 1H), 7.19 (t, J = 8.0 Hz, 1H), 6.96-6.92 (m, 1H), 6.71 (d, J = 7.7 Hz, 1H), 5.32 (s, 2H) | null | [('d', ['7.4Hz'], '2H', 7.6, 7.6), ('m', [], '4H', 7.57, 7.54), ('t', ['7.6Hz'], '2H', 7.47, 7.47), ('ddd', ['8.0Hz', '5.6Hz', '2.6Hz'], '2H', 7.4, 7.4), ('d', ['3.2Hz'], '1H', 7.32, 7.32), ('d', ['8.1Hz'], '1H', 7.27, 7.27), ('t', ['8.0Hz'], '1H', 7.19, 7.19), ('m', [], '1H', 6.96, 6.92), ('d', ['7.7Hz'], '1H', 6.71, ... | 17 | 12 | 17 |
10.1039_d4ob01907e | c1ccc(COc2cccc3c2ccn3-c2ccccc2)cc1 | 10 | 11 | [0.15119747 0.7910157 0.38551901 0.88125001] | [0.14802163 0.09003907 0.84946742 0.21328126] | 13C NMR | 151 MHz | CDCl3 | 152.6, 139.9, 137.5, 137.3, 129.5, 128.5, 127.7, 127.3, 126.5, 126.4, 124.3, 123.1, 120.2, 104.1, 101.7, 101.0, 70.0 | null | [(152.6, None, None), (139.9, None, None), (137.5, None, None), (137.3, None, None), (129.5, None, None), (128.5, None, None), (127.7, None, None), (127.3, None, None), (126.5, None, None), (126.4, None, None), (124.3, None, None), (123.1, None, None), (120.2, None, None), (104.1, None, None), (101.7, None, None), (101... | 21 | 17 | 17 |
10.1039_d4ob01907e | COC(=O)c1cccc2c1ccn2-c1ccccc1 | 11 | 11 | [0.15133554 0.25859376 0.35210369 0.32265626] | [0.1474693 0.33125001 0.84781045 0.43554691] | 1H NMR | 600 MHz | CDCl3 | 7.98 (dd, J = 7.5, 0.7 Hz, 1H), 7.73 (d, J = 8.2 Hz, 1H), 7.56-7.52 (m, 2H), 7.50-7.47 (m, 3H), 7.42-7.38 (m, 1H), 7.36 (dd, J = 3.2, 0.5 Hz, 1H), 7.27 (dd, J = 9.8, 5.9 Hz, 1H), 4.03 (s, 3H) | null | [('dd', ['7.5Hz', '0.7Hz'], '1H', 7.98, 7.98), ('d', ['8.2Hz'], '1H', 7.73, 7.73), ('m', [], '2H', 7.56, 7.52), ('m', [], '3H', 7.5, 7.47), ('m', [], '1H', 7.42, 7.38), ('dd', ['3.2Hz', '0.5Hz'], '1H', 7.36, 7.36), ('dd', ['9.8Hz', '5.9Hz'], '1H', 7.27, 7.27), ('s', [], '3H', 4.03, 4.03)] | 13 | 9 | 13 |
10.1039_d4ob01907e | COC(=O)c1cccc2c1ccn2-c1ccccc1 | 11 | 11 | [0.15133554 0.25859376 0.35210369 0.32265626] | [0.1474693 0.33125001 0.84781045 0.43554691] | 13C NMR | 151 MHz | CDCl3 | 167.8, 139.2, 136.7, 130.0, 129.6, 128.7, 126.9, 124.7, 123.8, 121.8, 121.5, 115.3, 104.5, 51.7 | null | [(167.8, None, None), (139.2, None, None), (136.7, None, None), (130.0, None, None), (129.6, None, None), (128.7, None, None), (126.9, None, None), (124.7, None, None), (123.8, None, None), (121.8, None, None), (121.5, None, None), (115.3, None, None), (104.5, None, None), (51.7, None, None)] | 16 | 14 | 14 |
10.1039_d4ob01907e | Cc1cn(-c2ccccc2)c2ccccc12 | 11 | 11 | [0.15105939 0.49453126 0.27947368 0.56640629] | [0.14802163 0.58984379 0.84946742 0.69453129] | 1H NMR | 600 MHz | CDCl3 | 7.71 (d, J = 7.7 Hz, 1H), 7.64 (d, J = 8.1 Hz, 1H), 7.56-7.54 (m, 4H), 7.39-7.36 (m, 1H), 7.32-7.29 (m, 1H), 7.27-7.25 (m, 1H), 7.20 (d, J = 0.9 Hz, 1H), 2.47 (d, J = 1.1 Hz, 3H) | null | [('d', ['7.7Hz'], '1H', 7.71, 7.71), ('d', ['8.1Hz'], '1H', 7.64, 7.64), ('m', [], '4H', 7.56, 7.54), ('m', [], '1H', 7.39, 7.36), ('m', [], '1H', 7.32, 7.29), ('m', [], '1H', 7.27, 7.25), ('d', ['0.9Hz'], '1H', 7.2, 7.2), ('d', ['1.1Hz'], '3H', 2.47, 2.47)] | 13 | 9 | 13 |
10.1039_d4ob01907e | Cc1cn(-c2ccccc2)c2ccccc12 | 11 | 11 | [0.15105939 0.49453126 0.27947368 0.56640629] | [0.14802163 0.58984379 0.84946742 0.69453129] | 13C NMR | 151 MHz | CDCl3 | 140.0, 135.9, 129.7, 129.5, 125.9, 125.4, 123.9, 122.3, 119.7, 119.2, 112.8, 110.3, 9.6 | null | [(140.0, None, None), (135.9, None, None), (129.7, None, None), (129.5, None, None), (125.9, None, None), (125.4, None, None), (123.9, None, None), (122.3, None, None), (119.7, None, None), (119.2, None, None), (112.8, None, None), (110.3, None, None), (9.6, None, None)] | 15 | 13 | 13 |
10.1039_d4ob01907e | Cc1cc2ccccc2n1-c1ccccc1 | 11 | 11 | [0.15105939 0.73984381 0.27974982 0.80312501] | [0.14912627 0.81250007 0.84946742 0.88125001] | 1H NMR | 600 MHz | CDCl3 | 7.64-7.59 (m, 1H), 7.56 (dt, J = 9.9, 1.9 Hz, 2H), 7.50-7.45 (m, 1H), 7.39 (dt, J = 8.4, 1.8 Hz, 2H), 7.19-7.08 (m, 3H), 6.44 (s, 1H), 2.34 (d, J = 0.8 Hz, 3H) | null | [('m', [], '1H', 7.64, 7.59), ('dt', ['9.9Hz', '1.9Hz'], '2H', 7.56, 7.56), ('m', [], '1H', 7.5, 7.45), ('dt', ['8.4Hz', '1.8Hz'], '2H', 7.39, 7.39), ('m', [], '3H', 7.19, 7.08), ('s', [], '1H', 6.44, 6.44), ('d', ['0.8Hz'], '3H', 2.34, 2.34)] | 13 | 9 | 13 |
10.1039_d4ob01907e | Cc1cc2ccccc2n1-c1ccccc1 | 11 | 11 | [0.15105939 0.73984381 0.27974982 0.80312501] | [0.14912627 0.81250007 0.84946742 0.88125001] | 13C NMR | 151 MHz | CDCl3 | 138.1, 137.9, 137.0, 129.4, 128.2, 128.0, 127.7, 121.0, 120.0, 119.5, 110.0, 101.3, 13.4 | null | [(138.1, None, None), (137.9, None, None), (137.0, None, None), (129.4, None, None), (128.2, None, None), (128.0, None, None), (127.7, None, None), (121.0, None, None), (120.0, None, None), (119.5, None, None), (110.0, None, None), (101.3, None, None), (13.4, None, None)] | 15 | 13 | 13 |
10.1039_d4ob01907e | c1ccc(-c2cc3ccccc3n2-c2ccccc2)cc1 | 12 | 12 | [0.15105939 0.16982423 0.29134855 0.26054689] | [0.14802163 0.28476565 0.84836274 0.40664064] | 1H NMR | 600 MHz | CDCl3 | 7.75-7.71 (m, 1H), 7.44 (dt, J = 10.0, 1.9 Hz, 2H), 7.39-7.36 (m, 1H), 7.34 (dd, J = 6.0, 3.3 Hz, 1H), 7.33-7.30 (m, 3H), 7.29-7.28 (m, 2H), 7.28-7.24 (m, 2H), 7.24-7.20 (m, 2H), 6.85 (d, J = 0.5 Hz, 1H) | null | [('m', [], '1H', 7.75, 7.71), ('dt', ['10.0Hz', '1.9Hz'], '2H', 7.44, 7.44), ('m', [], '1H', 7.39, 7.36), ('dd', ['6.0Hz', '3.3Hz'], '1H', 7.34, 7.34), ('m', [], '3H', 7.33, 7.3), ('m', [], '2H', 7.29, 7.28), ('m', [], '2H', 7.28, 7.24), ('m', [], '2H', 7.24, 7.2), ('d', ['0.5Hz'], '1H', 6.85, 6.85)] | 15 | 11 | 15 |
10.1039_d4ob01907e | c1ccc(-c2cc3ccccc3n2-c2ccccc2)cc1 | 12 | 12 | [0.15105939 0.16982423 0.29134855 0.26054689] | [0.14802163 0.28476565 0.84836274 0.40664064] | 13C NMR | 151 MHz | CDCl3 | 140.7, 140.0, 138.5, 132.5, 129.2, 128.9, 128.2, 128.1, 128.0, 127.3, 127.2, 122.3, 120.7, 120.6, 110.7, 103.7 | null | [(140.7, None, None), (140.0, None, None), (138.5, None, None), (132.5, None, None), (129.2, None, None), (128.9, None, None), (128.2, None, None), (128.1, None, None), (128.0, None, None), (127.3, None, None), (127.2, None, None), (122.3, None, None), (120.7, None, None), (120.6, None, None), (110.7, None, None), (103... | 20 | 16 | 16 |
10.1039_d4ob01907e | c1(C)c(C)n(-c2ccccc2)c2ccccc12 | 12 | 12 | [0.15078323 0.45703129 0.2916247 0.53046879] | [0.14857395 0.55312501 0.84891508 0.65625 ] | 1H NMR | 600 MHz | CDCl3 | 7.59 (d, J = 7.6 Hz, 1H), 7.57-7.54 (m, 2H), 7.48-7.44 (m, 1H), 7.40-7.36 (m, 2H), 7.19-7.12 (m, 3H), 2.37 (s, 3H), 2.28 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.57, 7.54), ('m', [], '1H', 7.48, 7.44), ('m', [], '2H', 7.4, 7.36), ('m', [], '3H', 7.19, 7.12), ('s', [], '3H', 2.37, 2.37), ('s', [], '3H', 2.28, 2.28)] | 15 | 9 | 15 |
10.1039_d4ob01907e | c1(C)c(C)n(-c2ccccc2)c2ccccc12 | 12 | 12 | [0.15078323 0.45703129 0.2916247 0.53046879] | [0.14857395 0.55312501 0.84891508 0.65625 ] | 13C NMR | 151 MHz | CDCl3 | 138.3, 137.2, 132.6, 129.3, 128.8, 128.0, 127.3, 121.1, 119.4, 117.8, 109.7, 107.9, 10.9, 8.9 | null | [(138.3, None, None), (137.2, None, None), (132.6, None, None), (129.3, None, None), (128.8, None, None), (128.0, None, None), (127.3, None, None), (121.1, None, None), (119.4, None, None), (117.8, None, None), (109.7, None, None), (107.9, None, None), (10.9, None, None), (8.9, None, None)] | 16 | 14 | 14 |
10.1039_d4ob01907e | Cc1cccn1-c1ccccc1 | 12 | 12 | [0.15078323 0.70546876 0.25959018 0.76171882] | [0.14802163 0.77578126 0.84836274 0.86171876] | 1H NMR | 600 MHz | CDCl3 | 7.51-7.44 (m, 2H), 7.40-7.31 (m, 3H), 6.87-6.75 (m, 1H), 6.24 (t, J = 3.1 Hz, 1H), 6.13-6.05 (m, 1H), 2.26 (s, 3H) | null | [('m', [], '2H', 7.51, 7.44), ('m', [], '3H', 7.4, 7.31), ('m', [], '1H', 6.87, 6.75), ('t', ['3.1Hz'], '1H', 6.24, 6.24), ('m', [], '1H', 6.13, 6.05), ('s', [], '3H', 2.26, 2.26)] | 11 | 7 | 11 |
10.1039_d4ob01907e | Cc1cccn1-c1ccccc1 | 12 | 12 | [0.15078323 0.70546876 0.25959018 0.76171882] | [0.14802163 0.77578126 0.84836274 0.86171876] | 13C NMR | 151 MHz | CDCl3 | 140.4, 129.0, 128.9, 126.8, 125.7, 121.3, 108.1, 108.0, 12.9 | null | [(140.4, None, None), (129.0, None, None), (128.9, None, None), (126.8, None, None), (125.7, None, None), (121.3, None, None), (108.1, None, None), (108.0, None, None), (12.9, None, None)] | 11 | 9 | 9 |
10.1039_d4ob01907e | c1ccc(-n2c3ccccc3c3ccccc32)cc1 | 13 | 13 | [0.15078323 0.08862306 0.2916247 0.17460939] | [0.14912627 0.19111329 0.84946742 0.27773439] | 1H NMR | 600 MHz | CDCl3 | 8.23 (d, J = 7.8 Hz, 2H), 7.68-7.61 (m, 4H), 7.54-7.46 (m, 5H), 7.37 (ddd, J = 7.9, 5.6, 2.5 Hz, 2H) | null | [('d', ['7.8Hz'], '2H', 8.23, 8.23), ('m', [], '4H', 7.68, 7.61), ('m', [], '5H', 7.54, 7.46), ('ddd', ['7.9Hz', '5.6Hz', '2.5Hz'], '2H', 7.37, 7.37)] | 13 | 7 | 13 |
10.1039_d4ob01907e | c1ccc(-n2c3ccccc3c3ccccc32)cc1 | 13 | 13 | [0.15078323 0.08862306 0.2916247 0.17460939] | [0.14912627 0.19111329 0.84946742 0.27773439] | 13C NMR | 151 MHz | CDCl3 | 140.9, 137.7, 129.8, 127.4, 127.1, 125.9, 123.3, 120.3, 119.9, 109.7 | null | [(140.9, None, None), (137.7, None, None), (129.8, None, None), (127.4, None, None), (127.1, None, None), (125.9, None, None), (123.3, None, None), (120.3, None, None), (119.9, None, None), (109.7, None, None)] | 18 | 10 | 10 |
10.1039_d4ob01907e | c1ccc(N2c3ccccc3Oc3ccccc32)cc1 | 13 | 13 | [0.15078323 0.32265626 0.28057831 0.40468751] | [0.1474693 0.41406254 0.84891508 0.51875004] | 1H NMR | 600 MHz | CDCl3 | 7.62 (dd, J = 10.9, 4.7 Hz, 2H), 7.51-7.47 (m, 1H), 7.37 (dd, J = 8.3, 1.1 Hz, 2H), 6.71 (dd, J = 7.8, 1.6 Hz, 2H), 6.65 (dd, J = 10.8, 4.4 Hz, 2H), 6.61 (td, J = 7.7, 1.5 Hz, 2H), 5.93 (dd, J = 7.9, 1.5 Hz, 2H) | null | [('dd', ['10.9Hz', '4.7Hz'], '2H', 7.62, 7.62), ('m', [], '1H', 7.51, 7.47), ('dd', ['8.3Hz', '1.1Hz'], '2H', 7.37, 7.37), ('dd', ['7.8Hz', '1.6Hz'], '2H', 6.71, 6.71), ('dd', ['10.8Hz', '4.4Hz'], '2H', 6.65, 6.65), ('td', ['7.7Hz', '1.5Hz'], '2H', 6.61, 6.61), ('dd', ['7.9Hz', '1.5Hz'], '2H', 5.93, 5.93)] | 13 | 7 | 13 |
10.1039_d4ob01907e | c1ccc(N2c3ccccc3Oc3ccccc32)cc1 | 13 | 13 | [0.15078323 0.32265626 0.28057831 0.40468751] | [0.1474693 0.41406254 0.84891508 0.51875004] | 13C NMR | 151 MHz | CDCl3 | 143.9, 138.9, 134.4, 131.0, 130.8, 128.4, 123.2, 121.2, 115.4, 113.2 | null | [(143.9, None, None), (138.9, None, None), (134.4, None, None), (131.0, None, None), (130.8, None, None), (128.4, None, None), (123.2, None, None), (121.2, None, None), (115.4, None, None), (113.2, None, None)] | 18 | 10 | 10 |
10.1039_d4ob01907e | c1ccc(N2c3ccccc3Sc3ccccc32)cc1 | 13 | 13 | [0.15105939 0.57265626 0.28057831 0.65546879] | [0.14857395 0.67421876 0.83952566 0.77890631] | 1H NMR | 600 MHz | CDCl3 | 7.65-7.61 (m, 2H), 7.51 (ddd, J = 4.7, 2.3, 1.1 Hz, 1H), 7.43 (dt, J = 8.4, 1.7 Hz, 2H), 7.06 (dd, J = 7.4, 1.7 Hz, 2H), 6.86 (dtd, J = 20.9, 7.3, 1.5 Hz, 4H), 6.25 (dd, J = 8.1, 1.4 Hz, 2H) | null | [('m', [], '2H', 7.65, 7.61), ('ddd', ['4.7Hz', '2.3Hz', '1.1Hz'], '1H', 7.51, 7.51), ('dt', ['8.4Hz', '1.7Hz'], '2H', 7.43, 7.43), ('dd', ['7.4Hz', '1.7Hz'], '2H', 7.06, 7.06), ('dtd', ['20.9Hz', '7.3Hz', '1.5Hz'], '4H', 6.86, 6.86), ('dd', ['8.1Hz', '1.4Hz'], '2H', 6.25, 6.25)] | 13 | 7 | 13 |
10.1039_d4ob01907e | c1ccc(N2c3ccccc3Sc3ccccc32)cc1 | 13 | 13 | [0.15105939 0.57265626 0.28057831 0.65546879] | [0.14857395 0.67421876 0.83952566 0.77890631] | 13C NMR | 151 MHz | CDCl3 | 144.2, 140.9, 130.7, 128.1, 126.7, 122.4, 120.1, 116.0, 77.2, 76.8 | null | [(144.2, None, None), (140.9, None, None), (130.7, None, None), (128.1, None, None), (126.7, None, None), (122.4, None, None), (120.1, None, None), (116.0, None, None), (77.2, None, None), (76.8, None, None)] | 18 | 10 | 10 |
10.1039_d4ob01907e | C(C)(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(-n3cccc3)cc2)cc1 | 13 | 14 | [0.15188787 0.82343754 0.49543061 0.90468751] | [0.14691699 0.08989258 0.84836274 0.2125 ] | 1H NMR | 600 MHz | CDCl3 | 7.83 (d, J = 8.5 Hz, 2H), 7.77 (t, J = 5.7 Hz, 2H), 7.49-7.43 (m, 2H), 7.18-7.14 (m, 2H), 6.92-6.86 (m, 2H), 6.39-6.33 (m, 2H), 5.13-5.06 (m, 1H), 1.67 (s, 6H), 1.21 (d, J = 6.3 Hz, 6H) | null | [('d', ['8.5Hz'], '2H', 7.83, 7.83), ('t', ['5.7Hz'], '2H', 7.77, 7.77), ('m', [], '2H', 7.49, 7.43), ('m', [], '2H', 7.18, 7.14), ('m', [], '2H', 6.92, 6.86), ('m', [], '2H', 6.39, 6.33), ('m', [], '1H', 5.13, 5.06), ('s', [], '6H', 1.67, 1.67), ('d', ['6.3Hz'], '6H', 1.21, 1.21)] | 25 | 9 | 25 |
10.1039_d4ob01907e | C(C)(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(-n3cccc3)cc2)cc1 | 13 | 14 | [0.15188787 0.82343754 0.49543061 0.90468751] | [0.14691699 0.08989258 0.84836274 0.2125 ] | 13C NMR | 151 MHz | CDCl3 | 193.9, 172.9, 159.4, 143.1, 134.6, 131.7, 131.5, 130.5, 119.0, 118.9, 117.1, 111.3, 79.2, 69.1, 25.2, 21.4 | null | [(193.9, None, None), (172.9, None, None), (159.4, None, None), (143.1, None, None), (134.6, None, None), (131.7, None, None), (131.5, None, None), (130.5, None, None), (119.0, None, None), (118.9, None, None), (117.1, None, None), (111.3, None, None), (79.2, None, None), (69.1, None, None), (25.2, None, None), (21.4, ... | 24 | 16 | 16 |
10.1039_d4ob01907e | CN1CCN(C2=Nc3cc(-n4cccc4)ccc3Nc3ccccc32)CC1 | 14 | 14 | [0.15133554 0.25507813 0.37612959 0.36171876] | [0.14802163 0.36796878 0.84891508 0.49140629] | 1H NMR | 600 MHz | CDCl3 | 7.30 (dd, J = 12.4, 4.5 Hz, 2H), 7.14 (d, J = 2.5 Hz, 1H), 7.02 (d, J = 7.3 Hz, 1H), 7.00 (m, 2H), 6.89 (dd, J = 8.3, 2.5 Hz, 1H), 6.84 (d, J = 7.7 Hz, 1H), 6.71 (d, J = 8.3 Hz, 1H), 6.28 (m, 2H), 4.99 (s, 1H), 3.50 (s, 4H), 2.53 (s, 4H), 2.35 (s, 3H) | null | [('dd', ['12.4Hz', '4.5Hz'], '2H', 7.3, 7.3), ('d', ['2.5Hz'], '1H', 7.14, 7.14), ('d', ['7.3Hz'], '1H', 7.02, 7.02), ('m', [], '2H', 7.0, 7.0), ('dd', ['8.3Hz', '2.5Hz'], '1H', 6.89, 6.89), ('d', ['7.7Hz'], '1H', 6.84, 6.84), ('d', ['8.3Hz'], '1H', 6.71, 6.71), ('m', [], '2H', 6.28, 6.28), ('s', [], '1H', 4.99, 4.99),... | 23 | 13 | 23 |
10.1039_d4ob01907e | CN1CCN(C2=Nc3cc(-n4cccc4)ccc3Nc3ccccc32)CC1 | 14 | 14 | [0.15133554 0.25507813 0.37612959 0.36171876] | [0.14802163 0.36796878 0.84891508 0.49140629] | 13C NMR | 151 MHz | CDCl3 | 162.8, 152.9, 141.4, 139.6, 137.6, 131.8, 130.3, 123.4, 122.9, 120.0, 119.7, 119.4, 119.3, 115.7, 109.7, 54.9, 46.0 | null | [(162.8, None, None), (152.9, None, None), (141.4, None, None), (139.6, None, None), (137.6, None, None), (131.8, None, None), (130.3, None, None), (123.4, None, None), (122.9, None, None), (120.0, None, None), (119.7, None, None), (119.4, None, None), (119.3, None, None), (115.7, None, None), (109.7, None, None), (54.... | 22 | 18 | 17 |
10.1039_d4ob01907e | N(C)(C)CC/C=C1\c2ccccc2Sc2ccc(-n3cccc3)cc21 | 14 | 14 | [0.15133554 0.53828129 0.34299042 0.65390631] | [0.14857395 0.6640625 0.84946742 0.78750001] | 1H NMR | 600 MHz | CDCl3 | 7.51 (dd, J = 7.7, 1.2 Hz, 1H), 7.49-7.47 (m, 2H), 7.38 (dd, J = 7.7, 1.0 Hz, 1H), 7.29-7.26 (m, 2H), 7.24-7.22 (m, 1H), 7.10 (m, 2H), 6.37 (m, 2H), 5.99 (t, J = 7.3 Hz, 1H), 2.66 (q, J = 7.3 Hz, 2H), 2.49 (t, J = 7.3 Hz, 2H), 2.24 (s, 6H) | null | [('dd', ['7.7Hz', '1.2Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 7.49, 7.47), ('dd', ['7.7Hz', '1.0Hz'], '1H', 7.38, 7.38), ('m', [], '2H', 7.29, 7.26), ('m', [], '1H', 7.24, 7.22), ('m', [], '2H', 7.1, 7.1), ('m', [], '2H', 6.37, 6.37), ('t', ['7.3Hz'], '1H', 5.99, 5.99), ('q', ['7.3Hz'], '2H', 2.66, 2.66), ('t', ['7.3H... | 22 | 13 | 22 |
10.1039_d4ob01907e | N(C)(C)CC/C=C1\c2ccccc2Sc2ccc(-n3cccc3)cc21 | 14 | 14 | [0.15133554 0.53828129 0.34299042 0.65390631] | [0.14857395 0.6640625 0.84946742 0.78750001] | 13C NMR | 151 MHz | CDCl3 | 138.9, 138.1, 136.0, 135.0, 131.5, 130.8, 130.7, 127.6, 127.0, 126.9, 125.8, 125.7, 120.6, 119.4, 119.3, 59.5, 45.4, 28.3 | null | [(138.9, None, None), (138.1, None, None), (136.0, None, None), (135.0, None, None), (131.5, None, None), (130.8, None, None), (130.7, None, None), (127.6, None, None), (127.0, None, None), (126.9, None, None), (125.8, None, None), (125.7, None, None), (120.6, None, None), (119.4, None, None), (119.3, None, None), (59.... | 22 | 19 | 18 |
10.1039_d4ob01907e | COc1ccc2c(c1)c(CCNC(C)=O)cn2-c1ccccc1 | 15 | 15 | [0.15271634 0.08964844 0.38248127 0.23144533] | [0.14802163 0.23789065 0.85057205 0.3621094 ] | 1H NMR | 600 MHz | CDCl3 | 7.50-7.42 (m, 5H), 7.34-7.28 (m, 1H), 7.17 (s, 1H), 7.10 (d, J = 2.4 Hz, 1H), 6.89 (dd, J = 8.9, 2.4 Hz, 1H), 6.07 (s, 1H), 3.88 (d, J = 7.1 Hz, 3H), 3.61 (dd, J = 12.9, 6.8 Hz, 2H), 2.98 (t, J = 6.9 Hz, 2H), 1.94 (s, 3H) | null | [('m', [], '5H', 7.5, 7.42), ('m', [], '1H', 7.34, 7.28), ('s', [], '1H', 7.17, 7.17), ('d', ['2.4Hz'], '1H', 7.1, 7.1), ('dd', ['8.9Hz', '2.4Hz'], '1H', 6.89, 6.89), ('s', [], '1H', 6.07, 6.07), ('d', ['7.1Hz'], '3H', 3.88, 3.88), ('dd', ['12.9Hz', '6.8Hz'], '2H', 3.61, 3.61), ('t', ['6.9Hz'], '2H', 2.98, 2.98), ('s',... | 20 | 12 | 20 |
10.1039_d4ob01907e | COc1ccc2c(c1)c(CCNC(C)=O)cn2-c1ccccc1 | 15 | 15 | [0.15271634 0.08964844 0.38248127 0.23144533] | [0.14802163 0.23789065 0.85057205 0.3621094 ] | 13C NMR | 151 MHz | CDCl3 | 170.2, 154.3, 139.6, 131.1, 129.5, 129.2, 126.0, 125.9, 123.5, 113.7, 112.5, 111.4, 100.7, 55.8, 39.6, 25.1, 23.1 | null | [(170.2, None, None), (154.3, None, None), (139.6, None, None), (131.1, None, None), (129.5, None, None), (129.2, None, None), (126.0, None, None), (125.9, None, None), (123.5, None, None), (113.7, None, None), (112.5, None, None), (111.4, None, None), (100.7, None, None), (55.8, None, None), (39.6, None, None), (25.1,... | 19 | 17 | 17 |
10.1039_d4ob01907e | O(C)c1cccc(-c2ccc(-n3cccc3)cc2)c1 | 15 | 15 | [0.15133554 0.40429691 0.3766819 0.48945317] | [0.14857395 0.49765627 0.84836274 0.60234378] | 1H NMR | 600 MHz | CDCl3 | 7.71-7.66 (m, 2H), 7.52-7.48 (m, 2H), 7.42 (t, J = 7.9 Hz, 1H), 7.25 (dd, J = 7.9, 7.4 Hz, 1H), 7.21-7.19 (m, 1H), 7.19 (m, 2H), 6.99-6.94 (m, 1H), 6.44 (m, 2H), 3.92 (s, 3H) | null | [('m', [], '2H', 7.71, 7.66), ('m', [], '2H', 7.52, 7.48), ('t', ['7.9Hz'], '1H', 7.42, 7.42), ('dd', ['7.9Hz', '7.4Hz'], '1H', 7.25, 7.25), ('m', [], '1H', 7.21, 7.19), ('m', [], '2H', 7.19, 7.19), ('m', [], '1H', 6.99, 6.94), ('m', [], '2H', 6.44, 6.44), ('s', [], '3H', 3.92, 3.92)] | 15 | 9 | 15 |
10.1039_d4ob01907e | O(C)c1cccc(-c2ccc(-n3cccc3)cc2)c1 | 15 | 15 | [0.15133554 0.40429691 0.3766819 0.48945317] | [0.14857395 0.49765627 0.84836274 0.60234378] | 13C NMR | 151 MHz | CDCl3 | 160.0, 141.6, 139.9, 138.2, 129.8, 128.1, 120.5, 119.3, 119.2, 112.7, 112.6, 110.5, 55.2 | null | [(160.0, None, None), (141.6, None, None), (139.9, None, None), (138.2, None, None), (129.8, None, None), (128.1, None, None), (120.5, None, None), (119.3, None, None), (119.2, None, None), (112.7, None, None), (112.6, None, None), (110.5, None, None), (55.2, None, None)] | 17 | 13 | 13 |
10.1039_d4ob01907e | CCN(CC)c1ccc(-n2cccc2)cc1 | 15 | 15 | [0.15244018 0.65351567 0.34133345 0.74179693] | [0.14802163 0.75664065 0.84725811 0.84375007] | 1H NMR | 600 MHz | CDCl3 | 7.27 (dd, J = 7.9, 1.0 Hz, 2H), 7.00 (m, 2H), 6.74 (d, J = 9.0 Hz, 2H), 6.33 (m, 2H), 3.40 (q, J = 7.1 Hz, 4H), 1.21 (t, J = 7.1 Hz, 6H) | null | [('dd', ['7.9Hz', '1.0Hz'], '2H', 7.27, 7.27), ('m', [], '2H', 7.0, 7.0), ('d', ['9.0Hz'], '2H', 6.74, 6.74), ('m', [], '2H', 6.33, 6.33), ('q', ['7.1Hz'], '4H', 3.4, 3.4), ('t', ['7.1Hz'], '6H', 1.21, 1.21)] | 18 | 6 | 18 |
10.1039_d4ob01907e | CCN(CC)c1ccc(-n2cccc2)cc1 | 15 | 15 | [0.15244018 0.65351567 0.34133345 0.74179693] | [0.14802163 0.75664065 0.84725811 0.84375007] | 13C NMR | 151 MHz | CDCl3 | 146.2, 130.2, 122.6, 119.8, 112.2, 109.1, 44.5, 12.5 | null | [(146.2, None, None), (130.2, None, None), (122.6, None, None), (119.8, None, None), (112.2, None, None), (109.1, None, None), (44.5, None, None), (12.5, None, None)] | 14 | 8 | 8 |
10.1039_d4ob01907e | Cc1ccc(Oc2ccc(-n3cccc3)cc2)cc1 | 16 | 16 | [0.1516117 0.09243165 0.38524286 0.15449219] | [0.14912627 0.16445314 0.85057205 0.26757814] | 1H NMR | 600 MHz | CDCl3 | 7.37-7.34 (m, 2H), 7.19 (d, J = 8.2 Hz, 2H), 7.08-7.07 (m, 1H), 7.06 (m, 3H), 7.00-6.96 (m, 2H), 6.37 (m, 2H), 2.38 (s, 3H) | null | [('m', [], '2H', 7.37, 7.34), ('d', ['8.2Hz'], '2H', 7.19, 7.19), ('m', [], '1H', 7.08, 7.07), ('m', [], '3H', 7.06, 7.06), ('m', [], '2H', 7.0, 6.96), ('m', [], '2H', 6.37, 6.37), ('s', [], '3H', 2.38, 2.38)] | 15 | 7 | 15 |
10.1039_d4ob01907e | Cc1ccc(Oc2ccc(-n3cccc3)cc2)cc1 | 16 | 16 | [0.1516117 0.09243165 0.38524286 0.15449219] | [0.14912627 0.16445314 0.85057205 0.26757814] | 13C NMR | 151 MHz | CDCl3 | 155.6, 154.7, 136.1, 133.1, 130.3, 122.0, 119.6, 119.2, 119.0, 110.1, 20.7 | null | [(155.6, None, None), (154.7, None, None), (136.1, None, None), (133.1, None, None), (130.3, None, None), (122.0, None, None), (119.6, None, None), (119.2, None, None), (119.0, None, None), (110.1, None, None), (20.7, None, None)] | 17 | 11 | 11 |
10.1039_d4ob01907e | c1ccc2c(c1)ccn2-c1ccc(-n2cccc2)cc1 | 16 | 16 | [0.15078323 0.31835938 0.34022882 0.39140628] | [0.14802163 0.40468751 0.84836274 0.51015626] | 1H NMR | 600 MHz | CDCl3 | 7.79 (d, J = 7.8 Hz, 1H), 7.63 (d, J = 8.2 Hz, 1H), 7.60-7.54 (m, 4H), 7.39 (d, J = 3.2 Hz, 1H), 7.35-7.30 (m, 1H), 7.30-7.25 (m, 1H), 7.20 (m, 2H), 6.78 (d, J = 3.1 Hz, 1H), 6.48 (m, 2H) | null | [('d', ['7.8Hz'], '1H', 7.79, 7.79), ('d', ['8.2Hz'], '1H', 7.63, 7.63), ('m', [], '4H', 7.6, 7.54), ('d', ['3.2Hz'], '1H', 7.39, 7.39), ('m', [], '1H', 7.35, 7.3), ('m', [], '1H', 7.3, 7.25), ('m', [], '2H', 7.2, 7.2), ('d', ['3.1Hz'], '1H', 6.78, 6.78), ('m', [], '2H', 6.48, 6.48)] | 14 | 10 | 14 |
10.1039_d4ob01907e | c1ccc2c(c1)ccn2-c1ccc(-n2cccc2)cc1 | 16 | 16 | [0.15078323 0.31835938 0.34022882 0.39140628] | [0.14802163 0.40468751 0.84836274 0.51015626] | 13C NMR | 151 MHz | CDCl3 | 138.9, 137.2, 135.8, 129.2, 127.8, 125.3, 122.5, 121.4, 121.2, 120.5, 119.3, 110.8, 110.3, 103.8 | null | [(138.9, None, None), (137.2, None, None), (135.8, None, None), (129.2, None, None), (127.8, None, None), (125.3, None, None), (122.5, None, None), (121.4, None, None), (121.2, None, None), (120.5, None, None), (119.3, None, None), (110.8, None, None), (110.3, None, None), (103.8, None, None)] | 18 | 14 | 14 |
10.1039_d4ob01907e | COc1cccc(-c2ccc(Cl)cc2)c1 | 16 | 16 | [0.1516117 0.55351565 0.33857185 0.61835942] | [0.1474693 0.62734376 0.84891508 0.73203131] | 1H NMR | 600 MHz | CDCl3 | 7.54-7.51 (m, 2H), 7.43-7.40 (m, 2H), 7.37 (t, J = 7.9 Hz, 1H), 7.15 (ddd, J = 7.6, 1.5, 0.9 Hz, 1H), 7.11-7.09 (m, 1H), 6.92 (ddd, J = 8.2, 2.5, 0.7 Hz, 1H), 3.88 (s, 3H) | null | [('m', [], '2H', 7.54, 7.51), ('m', [], '2H', 7.43, 7.4), ('t', ['7.9Hz'], '1H', 7.37, 7.37), ('ddd', ['7.6Hz', '1.5Hz', '0.9Hz'], '1H', 7.15, 7.15), ('m', [], '1H', 7.11, 7.09), ('ddd', ['8.2Hz', '2.5Hz', '0.7Hz'], '1H', 6.92, 6.92), ('s', [], '3H', 3.88, 3.88)] | 11 | 7 | 11 |
10.1039_d4ob01907e | COc1cccc(-c2ccc(Cl)cc2)c1 | 16 | 16 | [0.1516117 0.55351565 0.33857185 0.61835942] | [0.1474693 0.62734376 0.84891508 0.73203131] | 13C NMR | 151 MHz | CDCl3 | 160.0, 141.5, 139.5, 133.5, 129.9, 128.8, 128.4, 119.4, 112.9, 112.8, 55.3 | null | [(160.0, None, None), (141.5, None, None), (139.5, None, None), (133.5, None, None), (129.9, None, None), (128.8, None, None), (128.4, None, None), (119.4, None, None), (112.9, None, None), (112.8, None, None), (55.3, None, None)] | 13 | 11 | 11 |
10.1039_d4ob01907e | CCN(CC)c1ccc(Cl)cc1 | 16 | 16 | [0.15133554 0.78203128 0.31123205 0.85390626] | [0.14857395 0.86796878 0.84781045 0.89921878] | 1H NMR | 600 MHz | CDCl3 | 7.17-7.13 (m, 2H), 6.61-6.57 (m, 2H), 3.33 (q, J = 7.1 Hz, 4H), 1.15 (t, J = 7.1 Hz, 6H) | null | [('m', [], '2H', 7.17, 7.13), ('m', [], '2H', 6.61, 6.57), ('q', ['7.1Hz'], '4H', 3.33, 3.33), ('t', ['7.1Hz'], '6H', 1.15, 1.15)] | 14 | 4 | 14 |
10.1039_d4ob01907e | CCN(CC)c1ccc(Cl)cc1 | 16 | 16 | [0.15133554 0.78203128 0.31123205 0.85390626] | [0.14857395 0.86796878 0.84781045 0.89921878] | 13C NMR | 151 MHz | CDCl3 | 146.4, 129.0, 120.0, 112.9, 44.5, 12.4 | null | [(146.4, None, None), (129.0, None, None), (120.0, None, None), (112.9, None, None), (44.5, None, None), (12.4, None, None)] | 10 | 6 | 6 |
10.1039_d4ob01907e | Cc1ccc(Oc2ccc(Cl)cc2)cc1 | 17 | 17 | [0.15188787 0.18408205 0.35624609 0.22929689] | [0.14967859 0.23789065 0.84836274 0.32382815] | 1H NMR | 600 MHz | CDCl3 | 7.29-7.25 (m, 2H), 7.16 (d, J = 8.2 Hz, 2H), 6.97-6.86 (m, 4H), 2.35 (s, 3H) | null | [('m', [], '2H', 7.29, 7.25), ('d', ['8.2Hz'], '2H', 7.16, 7.16), ('m', [], '4H', 6.97, 6.86), ('s', [], '3H', 2.35, 2.35)] | 11 | 5 | 11 |
10.1039_d4ob01907e | Cc1ccc(Oc2ccc(Cl)cc2)cc1 | 17 | 17 | [0.15188787 0.18408205 0.35624609 0.22929689] | [0.14967859 0.23789065 0.84836274 0.32382815] | 13C NMR | 151 MHz | CDCl3 | 156.5, 154.3, 133.3, 130.3, 129.6, 127.7, 119.5, 119.1, 20.7 | null | [(156.5, None, None), (154.3, None, None), (133.3, None, None), (130.3, None, None), (129.6, None, None), (127.7, None, None), (119.5, None, None), (119.1, None, None), (20.7, None, None)] | 13 | 9 | 9 |
10.1039_d4ob01907e | Clc1ccc(-n2ccc3ccccc32)cc1 | 17 | 17 | [0.15078323 0.3699219 0.32089764 0.43164066] | [0.14857395 0.44218753 0.84891508 0.54687504] | 1H NMR | 600 MHz | CDCl3 | 7.72 (d, J = 7.8 Hz, 1H), 7.54 (dd, J = 8.3, 0.7 Hz, 1H), 7.52-7.49 (m, 2H), 7.48-7.44 (m, 2H), 7.31 (d, J = 3.3 Hz, 1H), 7.26 (ddd, J = 8.2, 6.8, 1.1 Hz, 1H), 7.23-7.19 (m, 1H), 6.72 (dd, J = 3.3, 0.7 Hz, 1H) | null | [('d', ['7.8Hz'], '1H', 7.72, 7.72), ('dd', ['8.3Hz', '0.7Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 7.52, 7.49), ('m', [], '2H', 7.48, 7.44), ('d', ['3.3Hz'], '1H', 7.31, 7.31), ('ddd', ['8.2Hz', '6.8Hz', '1.1Hz'], '1H', 7.26, 7.26), ('m', [], '1H', 7.23, 7.19), ('dd', ['3.3Hz', '0.7Hz'], '1H', 6.72, 6.72)] | 10 | 8 | 10 |
10.1039_d4ob01907e | Clc1ccc(-n2ccc3ccccc32)cc1 | 17 | 17 | [0.15078323 0.3699219 0.32089764 0.43164066] | [0.14857395 0.44218753 0.84891508 0.54687504] | 13C NMR | 151 MHz | CDCl3 | 138.3, 135.7, 131.9, 129.7, 129.3, 127.7, 125.5, 122.6, 121.2, 120.6, 110.2, 104.0 | null | [(138.3, None, None), (135.7, None, None), (131.9, None, None), (129.7, None, None), (129.3, None, None), (127.7, None, None), (125.5, None, None), (122.6, None, None), (121.2, None, None), (120.6, None, None), (110.2, None, None), (104.0, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.15326867 0.14531251 0.27477897 0.18554689] | [0.14249844 0.1435547 0.85057205 0.28554689] | 1H NMR | 600 MHz | CDCl3 | 7.72 (d, J = 7.8 Hz, 2H), 7.34-7.26 (m, 5H), 6.89 (t, J = 7.3 Hz, 1H), 6.67 (d, J = 8.1 Hz, 2H), 4.68 (d, J = 6.8 Hz, 2H), 3.75 (s, 2H), 2.98 (s, 3H), 2.45 (s, 3H) | null | [('d', ['7.8Hz'], '2H', 7.72, 7.72), ('m', [], '5H', 7.34, 7.26), ('t', ['7.3Hz'], '1H', 6.89, 6.89), ('d', ['8.1Hz'], '2H', 6.67, 6.67), ('d', ['6.8Hz'], '2H', 4.68, 4.68), ('s', [], '2H', 3.75, 3.75), ('s', [], '3H', 2.98, 2.98), ('s', [], '3H', 2.45, 2.45)] | 20 | 10 | 20 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.15326867 0.14531251 0.27477897 0.18554689] | [0.14249844 0.1435547 0.85057205 0.28554689] | 13C NMR | 151 MHz | CDCl3 | 170.3, 149.0, 145.5, 133.8, 129.9, 129.5, 128.8, 119.2, 113.4, 59.9, 58.5, 40.0, 21.8 | null | [(170.3, None, None), (149.0, None, None), (145.5, None, None), (133.8, None, None), (129.9, None, None), (129.5, None, None), (128.8, None, None), (119.2, None, None), (113.4, None, None), (59.9, None, None), (58.5, None, None), (40.0, None, None), (21.8, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.1c03910 | S(=O)(=O)(CNC(=O)CN(C)c1ccccc1C)c1ccc(C)cc1 | 2 | 2 | [0.1543733 0.31699221 0.2819591 0.35957032] | [0.14028915 0.30781251 0.84946742 0.46953128] | 1H NMR | 600 MHz | CDCl3 | 7.93 (br, 1H), 7.66 (d, J = 8.2 Hz, 2H), 7.26 (d, J = 7.0 Hz, 2H), 7.22 (d, J = 7.4 Hz, 1H), 7.18 (t, J = 7.6 Hz, 1H), 7.07-7.03 (m, 2H), 4.74 (d, J = 6.9 Hz, 2H), 3.47 (s, 2H), 2.65 (s, 3H), 2.41 (s, 3H), 2.35 (s, 3H) | null | [('br', [], '1H', 7.93, 7.93), ('d', ['8.2Hz'], '2H', 7.66, 7.66), ('d', ['7.0Hz'], '2H', 7.26, 7.26), ('d', ['7.4Hz'], '1H', 7.22, 7.22), ('t', ['7.6Hz'], '1H', 7.18, 7.18), ('m', [], '2H', 7.07, 7.03), ('d', ['6.9Hz'], '2H', 4.74, 4.74), ('s', [], '2H', 3.47, 3.47), ('s', [], '3H', 2.65, 2.65), ('s', [], '3H', 2.41, ... | 22 | 12 | 22 |
10.1021_acs.orglett.1c03910 | S(=O)(=O)(CNC(=O)CN(C)c1ccccc1C)c1ccc(C)cc1 | 2 | 2 | [0.1543733 0.31699221 0.2819591 0.35957032] | [0.14028915 0.30781251 0.84946742 0.46953128] | 13C NMR | 101 MHz | CDCl3 | 169.9, 150.6, 145.4, 134.0, 132.5, 131.6, 130.0, 128.7, 127.1, 124.7, 120.3, 60.2, 59.9, 43.6, 21.8, 18.5 | null | [(169.9, None, None), (150.6, None, None), (145.4, None, None), (134.0, None, None), (132.5, None, None), (131.6, None, None), (130.0, None, None), (128.7, None, None), (127.1, None, None), (124.7, None, None), (120.3, None, None), (60.2, None, None), (59.9, None, None), (43.6, None, None), (21.8, None, None), (18.5, N... | 18 | 16 | 16 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(C)c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.15464947 0.50156252 0.28444456 0.54375003] | [0.14139379 0.49140629 0.84891508 0.65312503] | 1H NMR | 600 MHz | CDCl3 | 8.08 (t, J = 6.6 Hz, 1H), 7.75 (d, J = 7.8 Hz, 2H), 7.39 (d, J = 7.9 Hz, 1H), 7.31 (d, J = 7.9 Hz, 2H), 7.25 (t, J = 7.7 Hz, 1H), 7.13 (d, J = 8.0 Hz, 1H), 7.06 (t, J = 7.6 Hz, 1H), 4.77 (d, J = 7.0 Hz, 2H), 3.52 (s, 2H), 2.73 (s, 3H), 2.43 (s, 3H) | null | [('t', ['6.6Hz'], '1H', 8.08, 8.08), ('d', ['7.8Hz'], '2H', 7.75, 7.75), ('d', ['7.9Hz'], '1H', 7.39, 7.39), ('d', ['7.9Hz'], '2H', 7.31, 7.31), ('t', ['7.7Hz'], '1H', 7.25, 7.25), ('d', ['8.0Hz'], '1H', 7.13, 7.13), ('t', ['7.6Hz'], '1H', 7.06, 7.06), ('d', ['7.0Hz'], '2H', 4.77, 4.77), ('s', [], '2H', 3.52, 3.52), ('... | 19 | 11 | 19 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(C)c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.15464947 0.50156252 0.28444456 0.54375003] | [0.14139379 0.49140629 0.84891508 0.65312503] | 13C NMR | 101 MHz | CDCl3 | 169.8, 148.3, 145.4, 134.1, 130.7, 129.9, 129.1, 128.7, 127.9, 125.3, 121.9, 60.2, 60.0, 42.0, 21.8 | null | [(169.8, None, None), (148.3, None, None), (145.4, None, None), (134.1, None, None), (130.7, None, None), (129.9, None, None), (129.1, None, None), (128.7, None, None), (127.9, None, None), (125.3, None, None), (121.9, None, None), (60.2, None, None), (60.0, None, None), (42.0, None, None), (21.8, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.1c03910 | Cc1cccc(N(C)CC(=O)NCS(=O)(=O)c2ccc(C)cc2)c1 | 2 | 2 | [0.15409714 0.68515631 0.29714789 0.72734378] | [0.14470771 0.67500004 0.84946742 0.83671878] | 1H NMR | 600 MHz | CDCl3 | 7.71 (d, J = 8.2 Hz, 2H), 7.36 (t, J = 6.6 Hz, 1H), 7.32 (d, J = 8.0 Hz, 2H), 7.16 (t, J = 7.8 Hz, 1H), 6.70 (d, J = 7.4 Hz, 1H), 6.52 (s, 1H), 6.47 (dd, J = 8.2, 2.5 Hz, 1H), 4.66 (d, J = 6.9 Hz, 2H), 3.74 (s, 2H), 2.96 (s, 3H), 2.45 (s, 3H), 2.33 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.71, 7.71), ('t', ['6.6Hz'], '1H', 7.36, 7.36), ('d', ['8.0Hz'], '2H', 7.32, 7.32), ('t', ['7.8Hz'], '1H', 7.16, 7.16), ('d', ['7.4Hz'], '1H', 6.7, 6.7), ('s', [], '1H', 6.52, 6.52), ('dd', ['8.2Hz', '2.5Hz'], '1H', 6.47, 6.47), ('d', ['6.9Hz'], '2H', 4.66, 4.66), ('s', [], '2H', 3.74, 3.74), (... | 22 | 12 | 22 |
10.1021_acs.orglett.1c03910 | Cc1cccc(N(C)CC(=O)NCS(=O)(=O)c2ccc(C)cc2)c1 | 2 | 2 | [0.15409714 0.68515631 0.29714789 0.72734378] | [0.14470771 0.67500004 0.84946742 0.83671878] | 13C NMR | 151 MHz | CDCl3 | 170.4, 149.1, 145.5, 139.4, 133.9, 129.9, 129.3, 128.8, 120.2, 114.3, 110.7, 59.9, 58.6, 40.1, 21.8, 21.7 | null | [(170.4, None, None), (149.1, None, None), (145.5, None, None), (139.4, None, None), (133.9, None, None), (129.9, None, None), (129.3, None, None), (128.8, None, None), (120.2, None, None), (114.3, None, None), (110.7, None, None), (59.9, None, None), (58.6, None, None), (40.1, None, None), (21.8, None, None), (21.7, N... | 18 | 16 | 16 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(C)c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 | 3 | 3 | [0.1529925 0.09887696 0.3032234 0.14023438] | [0.14415539 0.08964844 0.84891508 0.26914065] | 1H NMR | 600 MHz | CDCl3 | 7.72 (d, J = 8.2 Hz, 2H), 7.34 (d, J = 8.2 Hz, 2H), 7.25 (t, J = 6.2 Hz, 1H), 7.17 (t, J = 8.1 Hz, 1H), 6.83 (dt, J = 7.9, 0.8 Hz,1H), 6.64 (t, J = 2.1 Hz, 1H), 6.52 (dd, J = 8.4, 2.5 Hz, 1H), 4.67 (d, J = 6.8 Hz, 2H), 3.75 (s, 2H), 2.97 (s, 3H), 2.45 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.72, 7.72), ('d', ['8.2Hz'], '2H', 7.34, 7.34), ('t', ['6.2Hz'], '1H', 7.25, 7.25), ('t', ['8.1Hz'], '1H', 7.17, 7.17), ('dt', ['7.9Hz', '0.8Hz'], '1H', 6.83, 6.83), ('t', ['2.1Hz'], '1H', 6.64, 6.64), ('dd', ['8.4Hz', '2.5Hz'], '1H', 6.52, 6.52), ('d', ['6.8Hz'], '2H', 4.67, 4.67), ('s', [], '... | 19 | 11 | 19 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(C)c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 | 3 | 3 | [0.1529925 0.29980471 0.3032234 0.34121095] | [0.14415539 0.29140626 0.84836274 0.47031252] | 1H NMR | 600 MHz | CDCl3 | 7.71 (d, J = 8.2 Hz, 2H), 7.35 (d, J = 8.1 Hz, 2H), 7.25 (t, J = 6.6 Hz, 1H), 7.11 (t, J = 8.1 Hz, 1H), 6.98 (d, J = 7.9 Hz, 1H), 6.81 (t, J = 1.9 Hz, 1H), 6.56 (dd, J = 8.3, 2.4 Hz, 1H), 4.67 (d, J = 6.9 Hz, 2H), 3.75 (s, 2H), 2.96 (s, 3H), 2.45 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.71, 7.71), ('d', ['8.1Hz'], '2H', 7.35, 7.35), ('t', ['6.6Hz'], '1H', 7.25, 7.25), ('t', ['8.1Hz'], '1H', 7.11, 7.11), ('d', ['7.9Hz'], '1H', 6.98, 6.98), ('t', ['1.9Hz'], '1H', 6.81, 6.81), ('dd', ['8.3Hz', '2.4Hz'], '1H', 6.56, 6.56), ('d', ['6.9Hz'], '2H', 4.67, 4.67), ('s', [], '2H', 3.75,... | 19 | 11 | 19 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(C)c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 | 3 | 3 | [0.1529925 0.29980471 0.3032234 0.34121095] | [0.14415539 0.29140626 0.84836274 0.47031252] | 13C NMR | 101 MHz | CDCl3 | 169.7, 150.2, 145.7, 133.7, 130.7, 130.1, 128.8, 123.6, 121.9, 116.1, 111.8, 59.9, 57.9, 39.9, 21.8 | null | [(169.7, None, None), (150.2, None, None), (145.7, None, None), (133.7, None, None), (130.7, None, None), (130.1, None, None), (128.8, None, None), (123.6, None, None), (121.9, None, None), (116.1, None, None), (111.8, None, None), (59.9, None, None), (57.9, None, None), (39.9, None, None), (21.8, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.1c03910 | Cc1ccc(N(C)CC(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1 | 3 | 3 | [0.15409714 0.5027344 0.29880486 0.5464844 ] | [0.14581235 0.49296878 0.84946742 0.65468751] | 1H NMR | 600 MHz | CDCl3 | 7.72 (d, J = 8.1 Hz, 2H), 7.42 (br, 1H), 7.33 (d, J = 8.1 Hz, 2H), 7.08 (d, J = 8.3 Hz, 2H), 6.59 (d, J = 8.4 Hz, 2H), 4.67 (d, J = 6.9 Hz, 2H), 3.69 (s, 2H), 2.94 (s, 3H), 2.45 (s, 3H), 2.29 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.72, 7.72), ('br', [], '1H', 7.42, 7.42), ('d', ['8.1Hz'], '2H', 7.33, 7.33), ('d', ['8.3Hz'], '2H', 7.08, 7.08), ('d', ['8.4Hz'], '2H', 6.59, 6.59), ('d', ['6.9Hz'], '2H', 4.67, 4.67), ('s', [], '2H', 3.69, 3.69), ('s', [], '3H', 2.94, 2.94), ('s', [], '3H', 2.45, 2.45), ('s', [], '3H', 2.29, ... | 22 | 10 | 22 |
10.1021_acs.orglett.1c03910 | Cc1ccc(N(C)CC(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1 | 3 | 3 | [0.15409714 0.5027344 0.29880486 0.5464844 ] | [0.14581235 0.49296878 0.84946742 0.65468751] | 13C NMR | 151 MHz | CDCl3 | 170.5, 147.0, 145.5, 133.8, 129.9, 129.9, 128.8, 128.7, 113.8, 59.9, 58.9, 40.3, 21.8, 20.3 | null | [(170.5, None, None), (147.0, None, None), (145.5, None, None), (133.8, None, None), (129.9, None, None), (129.9, None, None), (128.8, None, None), (128.7, None, None), (113.8, None, None), (59.9, None, None), (58.9, None, None), (40.3, None, None), (21.8, None, None), (20.3, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.1c03910 | COc1ccc(N(C)CC(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1 | 3 | 3 | [0.15188787 0.67968757 0.30543268 0.72734378] | [0.14581235 0.67656253 0.84891508 0.83828126] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 8.3 Hz, 2H), 7.57 (t, J = 6.8 Hz, 1H), 7.33 (d, J = 8.0 Hz, 2H), 6.87-6.83 (m, 2H), 6.68-6.64 (m, 2H), 4.69 (d, J = 6.9 Hz, 2H), 3.77 (s, 3H), 3.64 (s, 2H), 2.90 (s, 3H), 2.45 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.72, 7.72), ('t', ['6.8Hz'], '1H', 7.57, 7.57), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('m', [], '2H', 6.87, 6.83), ('m', [], '2H', 6.68, 6.64), ('d', ['6.9Hz'], '2H', 4.69, 4.69), ('s', [], '3H', 3.77, 3.77), ('s', [], '2H', 3.64, 3.64), ('s', [], '3H', 2.9, 2.9), ('s', [], '3H', 2.45, 2.45)] | 22 | 10 | 22 |
10.1021_acs.orglett.1c03910 | COc1ccc(N(C)CC(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1 | 3 | 3 | [0.15188787 0.67968757 0.30543268 0.72734378] | [0.14581235 0.67656253 0.84891508 0.83828126] | 13C NMR | 101 MHz | CDCl3 | 170.6, 153.5, 145.5, 143.7, 133.8, 129.9, 128.8, 115.6, 114.8, 59.9, 59.5, 55.7, 41.0, 21.8 | null | [(170.6, None, None), (153.5, None, None), (145.5, None, None), (143.7, None, None), (133.8, None, None), (129.9, None, None), (128.8, None, None), (115.6, None, None), (114.8, None, None), (59.9, None, None), (59.5, None, None), (55.7, None, None), (41.0, None, None), (21.8, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(C)c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 | 4 | 4 | [0.15271634 0.48203127 0.3073658 0.52734379] | [0.14526003 0.47500001 0.84891508 0.63593754] | 1H NMR | 600 MHz | CDCl3 | 7.69 (d, J = 8.2 Hz, 2H), 7.33 (d, J = 8.6 Hz, 4H), 7.28 (t, J = 6.3 Hz, 1H), 6.51 (d, J = 8.9 Hz, 2H), 4.68 (d, J = 6.8 Hz, 2H), 3.73 (s, 2H), 2.97 (s, 3H), 2.46 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.69, 7.69), ('d', ['8.6Hz'], '4H', 7.33, 7.33), ('t', ['6.3Hz'], '1H', 7.28, 7.28), ('d', ['8.9Hz'], '2H', 6.51, 6.51), ('d', ['6.8Hz'], '2H', 4.68, 4.68), ('s', [], '2H', 3.73, 3.73), ('s', [], '3H', 2.97, 2.97), ('s', [], '3H', 2.46, 2.46)] | 19 | 9 | 19 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(C)c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 | 4 | 4 | [0.15271634 0.48203127 0.3073658 0.52734379] | [0.14526003 0.47500001 0.84891508 0.63593754] | 13C NMR | 151 MHz | CDCl3 | 169.9, 148.0, 145.6, 133.7 132.1, 130.0, 128.7, 115.0, 111.3, 59.9, 58.2, 40.1, 21.8 | null | [(169.9, None, None), (133.7, None, None), (148.0, None, None), (145.6, None, None), (132.1, None, None), (130.0, None, None), (128.7, None, None), (115.0, None, None), (111.3, None, None), (59.9, None, None), (58.2, None, None), (40.1, None, None), (21.8, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.1c03910 | C(F)(F)(F)c1ccc(N(C)CC(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1 | 4 | 4 | [0.15271634 0.66250001 0.28969158 0.70468756] | [0.14526003 0.65781256 0.85001971 0.81953129] | 1H NMR | 600 MHz | DMSO-d6 | 9.02 (t, J = 6.6 Hz, 1H), 7.69 (d, J = 8.2 Hz, 2H), 7.43 (d, J = 8.8 Hz, 2H), 7.40 (d, J = 8.0 Hz, 2H), 6.60 (d, J = 8.8 Hz, 2H), 4.68 (d, J = 6.6 Hz, 2H), 4.00 (s, 2H), 2.90 (s, 3H), 2.37 (s, 3H) | null | [('t', ['6.6Hz'], '1H', 9.02, 9.02), ('d', ['8.2Hz'], '2H', 7.69, 7.69), ('d', ['8.8Hz'], '2H', 7.43, 7.43), ('d', ['8.0Hz'], '2H', 7.4, 7.4), ('d', ['8.8Hz'], '2H', 6.6, 6.6), ('d', ['6.6Hz'], '2H', 4.68, 4.68), ('s', [], '2H', 4.0, 4.0), ('s', [], '3H', 2.9, 2.9), ('s', [], '3H', 2.37, 2.37)] | 19 | 9 | 19 |
10.1021_acs.orglett.1c03910 | C(F)(F)(F)c1ccc(N(C)CC(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1 | 4 | 4 | [0.15271634 0.66250001 0.28969158 0.70468756] | [0.14526003 0.65781256 0.85001971 0.81953129] | 13C NMR | 151 MHz | DMSO-d6 | 169.5, 152.0, 144.9, 134.9, 130.2, 129.0, 126.4 (q, J = 4.4 Hz), 125.7 (q, J = 269.7 Hz), 116.3 (q, J = 31.9 Hz), 111.8, 60.5, 54.6, 39.6, 21.5 | null | [(169.5, None, None), (152.0, None, None), (144.9, None, None), (134.9, None, None), (130.2, None, None), (129.0, None, None), (126.4, 'q', 4.4), (125.7, 'q', 269.7), (116.3, 'q', 31.9), (111.8, None, None), (60.5, None, None), (54.6, None, None), (39.6, None, None), (21.5, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.1c03910 | C(F)(F)(F)c1ccc(N(C)CC(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1 | 4 | 4 | [0.15271634 0.66250001 0.28969158 0.70468756] | [0.14526003 0.65781256 0.85001971 0.81953129] | 19F NMR | 565 MHz | DMSO-d6 | -59.03 | null | [(-59.03, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(c1ccccc1)C(C)C)S(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.15685874 0.38476566 0.2861015 0.42539065] | [0.1358706 0.38261722 0.84946742 0.52500002] | 1H NMR | 600 MHz | CDCl3 | 7.65 (d, J = 8.2 Hz, 2H), 7.42 (t, J = 6.4 Hz, 1H), 7.30-7.27 (m, 4H), 6.89 (t, J = 7.3 Hz, 1H), 6.73 (d, J = 8.3 Hz, 2H), 4.64 (d, J = 7.0 Hz, 2H), 4.17-4.10 (m, 1H), 3.62 (s, 2H), 2.44 (s, 3H), 1.16 (d, J = 6.7 Hz, 6H) | null | [('d', ['8.2Hz'], '2H', 7.65, 7.65), ('t', ['6.4Hz'], '1H', 7.42, 7.42), ('m', [], '4H', 7.3, 7.27), ('t', ['7.3Hz'], '1H', 6.89, 6.89), ('d', ['8.3Hz'], '2H', 6.73, 6.73), ('d', ['7.0Hz'], '2H', 4.64, 4.64), ('m', [], '1H', 4.17, 4.1), ('s', [], '2H', 3.62, 3.62), ('s', [], '3H', 2.44, 2.44), ('d', ['6.7Hz'], '6H', 1.... | 24 | 11 | 24 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(c1ccccc1)C(C)C)S(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.15685874 0.38476566 0.2861015 0.42539065] | [0.1358706 0.38261722 0.84946742 0.52500002] | 13C NMR | 101 MHz | CDCl3 | 171.0, 148.2, 145.4, 133.9, 129.9, 129.5, 128.8, 119.6, 115.0, 59.8, 49.2, 21.8, 19.4 | null | [(171.0, None, None), (148.2, None, None), (145.4, None, None), (133.9, None, None), (129.9, None, None), (129.5, None, None), (128.8, None, None), (119.6, None, None), (115.0, None, None), (59.8, None, None), (49.2, None, None), (21.8, None, None), (19.4, None, None)] | 19 | 14 | 13 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(CCCC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.15934418 0.54765628 0.2902439 0.58984379] | [0.13807988 0.54687504 0.84891508 0.70781253] | 1H NMR | 600 MHz | CDCl3 | 7.66 (d, J = 8.2 Hz, 2H), 7.30 (d, J = 8.0 Hz, 2H), 7.28-7.25 (m, 2H), 7.22 (br, 1H), 6.85 (t, J = 7.3 Hz, 1H), 6.64 (d, J = 8.2 Hz, 2H), 4.64 (d, J = 6.9 Hz, 2H), 3.75 (s, 2H), 3.31 (t, J = 7.9 Hz, 2H), 2.45 (s, 3H), 1.59-1.54 (m, 2H), 1.39-1.33 (m, 2H), 0.97 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.66, 7.66), ('d', ['8.0Hz'], '2H', 7.3, 7.3), ('m', [], '2H', 7.28, 7.25), ('br', [], '1H', 7.22, 7.22), ('t', ['7.3Hz'], '1H', 6.85, 6.85), ('d', ['8.2Hz'], '2H', 6.64, 6.64), ('d', ['6.9Hz'], '2H', 4.64, 4.64), ('s', [], '2H', 3.75, 3.75), ('t', ['7.9Hz'], '2H', 3.31, 3.31), ('s', [], '3H', 2... | 26 | 13 | 26 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN(CCCC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.15934418 0.54765628 0.2902439 0.58984379] | [0.13807988 0.54687504 0.84891508 0.70781253] | 13C NMR | 101 MHz | CDCl3 | 170.4, 147.4, 145.5, 133.8, 129.9, 129.6, 128.8, 118.8, 113.5, 59.8, 55.9, 52.3, 28.6, 21.8, 20.3, 13.9 | null | [(170.4, None, None), (147.4, None, None), (145.5, None, None), (133.8, None, None), (129.9, None, None), (129.6, None, None), (128.8, None, None), (118.8, None, None), (113.5, None, None), (59.8, None, None), (55.9, None, None), (52.3, None, None), (28.6, None, None), (21.8, None, None), (20.3, None, None), (13.9, Non... | 20 | 16 | 16 |
10.1021_acs.orglett.1c03910 | C=CCN(CC(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1 | 5 | 5 | [0.15547794 0.73789068 0.28803461 0.79492195] | [0.29576709 0.73125003 0.85057205 0.79921876] | 1H NMR | 600 MHz | CDCl3 | 7.69 (d, J = 8.2 Hz, 2H), 7.32-7.31 (m, 3H), 7.26 (t, J = 7.9 Hz, 2H), 6.87 (t, J = 7.3 Hz, 1H), 6.67 (d, J = 8.3 Hz, 2H), 5.88-5.82 (m, 1H), 5.24 (d, J = 10.3 Hz, 1H), 5.16 (d, J = 17.2 Hz, 1H), 4.66 (d, J = 6.9 Hz, 2H), 3.94 (d, J = 5.4 Hz, 2H), 3.77 (s, 2H), 2.45 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.69, 7.69), ('m', [], '3H', 7.32, 7.31), ('t', ['7.9Hz'], '2H', 7.26, 7.26), ('t', ['7.3Hz'], '1H', 6.87, 6.87), ('d', ['8.3Hz'], '2H', 6.67, 6.67), ('m', [], '1H', 5.88, 5.82), ('d', ['10.3Hz'], '1H', 5.24, 5.24), ('d', ['17.2Hz'], '1H', 5.16, 5.16), ('d', ['6.9Hz'], '2H', 4.66, 4.66), ('d', [... | 22 | 12 | 22 |
10.1021_acs.orglett.1c03910 | C=CCN(CC(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1 | 5 | 5 | [0.15547794 0.73789068 0.28803461 0.79492195] | [0.29576709 0.73125003 0.85057205 0.79921876] | 13C NMR | 151 MHz | CDCl3 | 170.2, 147.7, 145.5, 133.8, 132.3, 129.9, 129.5, 128.8, 119.3, 118.5, 113.7, 59.8, 55.4, 54.4, 21.8 | null | [(170.2, None, None), (147.7, None, None), (145.5, None, None), (133.8, None, None), (132.3, None, None), (129.9, None, None), (129.5, None, None), (128.8, None, None), (119.3, None, None), (118.5, None, None), (113.7, None, None), (59.8, None, None), (55.4, None, None), (54.4, None, None), (21.8, None, None)] | 19 | 15 | 15 |
10.1021_acs.orglett.1c03910 | S(=O)(=O)(CNC(=O)CNc1ccccc1)c1ccc(C)cc1 | 6 | 6 | [0.1557541 0.43867188 0.2888631 0.4792969 ] | [0.14249844 0.43828128 0.84946742 0.58046876] | 1H NMR | 600 MHz | DMSO-d6 | 8.82 (t, J = 6.6 Hz, 1H), 7.63 (d, J = 8.2 Hz, 2H), 7.36 (d, J = 8.0 Hz, 2H), 7.09 (t, J = 7.9 Hz, 2H), 6.60 (t, J = 7.3 Hz, 1H), 6.45 (d, J = 7.8 Hz, 2H), 5.89 (t, J = 5.8 Hz, 1H), 4.68 (d, J = 6.7 Hz, 2H), 3.61 (d, J = 5.7 Hz, 2H), 2.39 (s, 3H) | null | [('t', ['6.6Hz'], '1H', 8.82, 8.82), ('d', ['8.2Hz'], '2H', 7.63, 7.63), ('d', ['8.0Hz'], '2H', 7.36, 7.36), ('t', ['7.9Hz'], '2H', 7.09, 7.09), ('t', ['7.3Hz'], '1H', 6.6, 6.6), ('d', ['7.8Hz'], '2H', 6.45, 6.45), ('t', ['5.8Hz'], '1H', 5.89, 5.89), ('d', ['6.7Hz'], '2H', 4.68, 4.68), ('d', ['5.7Hz'], '2H', 3.61, 3.61... | 18 | 10 | 18 |
10.1021_acs.orglett.1c03910 | S(=O)(=O)(CNC(=O)CNc1ccccc1C)c1ccc(C)cc1 | 6 | 6 | [0.15823954 0.60234378 0.29411015 0.64453125] | [0.14526003 0.60234378 0.84946742 0.7449219 ] | 1H NMR | 600 MHz | DMSO-d6 | 8.80 (t, J = 6.7 Hz, 1H), 7.62 (d, J = 8.2 Hz, 2H), 7.37 (d, J = 8.0 Hz, 2H), 7.01-6.99 (m, 2H), 6.57 (t, J = 7.2 Hz, 1H), 6.19 (d, J = 7.9 Hz, 1H), 5.23 (br, 1H), 4.68 (d, J = 6.7 Hz, 2H), 3.66 (s, 2H), 2.39 (s, 3H), 2.09 (s, 3H) | null | [('t', ['6.7Hz'], '1H', 8.8, 8.8), ('d', ['8.2Hz'], '2H', 7.62, 7.62), ('d', ['8.0Hz'], '2H', 7.37, 7.37), ('m', [], '2H', 7.01, 6.99), ('t', ['7.2Hz'], '1H', 6.57, 6.57), ('d', ['7.9Hz'], '1H', 6.19, 6.19), ('br', [], '1H', 5.23, 5.23), ('d', ['6.7Hz'], '2H', 4.68, 4.68), ('s', [], '2H', 3.66, 3.66), ('s', [], '3H', 2... | 20 | 12 | 20 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CNc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.1557541 0.31718753 0.30929893 0.35859376] | [0.14581235 0.30781251 0.84946742 0.46953128] | 1H NMR | 600 MHz | DMSO-d6 | 8.90 (t, J = 6.6 Hz, 1H), 7.65 (d, J = 8.2 Hz, 2H), 7.36 (d, J = 8.1 Hz, 2H), 7.09 (t, J = 8.0 Hz, 1H), 6.60 (dd, J = 7.8, 1.3 Hz, 1H), 6.49 (t, J = 2.0 Hz, 1H), 6.40 (dd, J = 8.2, 1.8 Hz, 1H), 6.25 (t, J = 6.2 Hz, 1H), 4.68 (d, J = 6.7 Hz, 2H), 3.64 (d, J = 6.2 Hz, 2H), 2.38 (s, 3H) | null | [('t', ['6.6Hz'], '1H', 8.9, 8.9), ('d', ['8.2Hz'], '2H', 7.65, 7.65), ('d', ['8.1Hz'], '2H', 7.36, 7.36), ('t', ['8.0Hz'], '1H', 7.09, 7.09), ('dd', ['7.8Hz', '1.3Hz'], '1H', 6.6, 6.6), ('t', ['2.0Hz'], '1H', 6.49, 6.49), ('dd', ['8.2Hz', '1.8Hz'], '1H', 6.4, 6.4), ('t', ['6.2Hz'], '1H', 6.25, 6.25), ('d', ['6.7Hz'], ... | 17 | 11 | 17 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CNc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.1557541 0.31718753 0.30929893 0.35859376] | [0.14581235 0.30781251 0.84946742 0.46953128] | 13C NMR | 151 MHz | DMSO-d6 | 170.7, 150.1, 145.0, 135.1, 134.0, 130.8, 130.2, 128.9, 116.3, 112.0, 111.4, 60.6, 46.3, 21.6 | null | [(170.7, None, None), (150.1, None, None), (145.0, None, None), (135.1, None, None), (134.0, None, None), (130.8, None, None), (130.2, None, None), (128.9, None, None), (116.3, None, None), (112.0, None, None), (111.4, None, None), (60.6, None, None), (46.3, None, None), (21.6, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CNc1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.15492562 0.50000004 0.30570885 0.54687504] | [0.14581235 0.49140629 0.84836274 0.65273439] | 1H NMR | 600 MHz | DMSO-d6 | 8.87 (t, J = 6.7 Hz, 1H), 8.09 (d, J = 8.3 Hz, 1H), 7.80 (d, J = 7.7 Hz, 1H), 7.58 (d, J = 8.2 Hz, 2H), 7.48-7.41 (m, 2H), 7.30-7.25 (m, 3H), 7.19 (d, J = 8.1 Hz, 1H), 6.59 (t, J = 6.0 Hz, 1H), 6.20 (d, J = 7.5 Hz, 1H), 4.69 (d, J = 6.7 Hz, 2H), 3.83 (d, J = 5.9 Hz, 2H), 2.33 (s, 3H) | null | [('t', ['6.7Hz'], '1H', 8.87, 8.87), ('d', ['8.3Hz'], '1H', 8.09, 8.09), ('d', ['7.7Hz'], '1H', 7.8, 7.8), ('d', ['8.2Hz'], '2H', 7.58, 7.58), ('m', [], '2H', 7.48, 7.41), ('m', [], '3H', 7.3, 7.25), ('d', ['8.1Hz'], '1H', 7.19, 7.19), ('t', ['6.0Hz'], '1H', 6.59, 6.59), ('d', ['7.5Hz'], '1H', 6.2, 6.2), ('d', ['6.7Hz'... | 20 | 14 | 20 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CNc1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.15492562 0.50000004 0.30570885 0.54687504] | [0.14581235 0.49140629 0.84836274 0.65273439] | 13C NMR | 151 MHz | DMSO-d6 | 171.1, 144.9, 143.8, 135.1, 134.4, 130.1, 128.9, 128.4, 127.1, 126.2, 124.6, 123.5, 122.1, 116.8, 103.8, 60.7, 47.1, 21.5 | null | [(171.1, None, None), (144.9, None, None), (143.8, None, None), (135.1, None, None), (134.4, None, None), (130.1, None, None), (128.9, None, None), (128.4, None, None), (127.1, None, None), (126.2, None, None), (124.6, None, None), (123.5, None, None), (122.1, None, None), (116.8, None, None), (103.8, None, None), (60.... | 20 | 18 | 18 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 | 8 | 8 | [0.15409714 0.27890627 0.31261285 0.3203125 ] | [0.14691699 0.27265626 0.84946742 0.43320315] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 8.3 Hz, 2H), 7.67 (t, J = 6.7 Hz, 1H), 7.34 (d, J = 8.0 Hz, 2H), 7.15 (d, J = 7.2 Hz, 1H), 7.10 (t, J = 7.7 Hz, 1H), 6.81 (dt, J = 7.4, 0.7 Hz, 1H), 6.33 (d, J = 7.8 Hz, 1H), 4.69 (d, J = 7.0 Hz, 2H), 3.55 (s, 2H), 3.40 (t, J = 8.2 Hz, 2H), 3.04 (t, J = 8.2 Hz, 2H), 2.45 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.75, 7.75), ('t', ['6.7Hz'], '1H', 7.67, 7.67), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('d', ['7.2Hz'], '1H', 7.15, 7.15), ('t', ['7.7Hz'], '1H', 7.1, 7.1), ('dt', ['7.4Hz', '0.7Hz'], '1H', 6.81, 6.81), ('d', ['7.8Hz'], '1H', 6.33, 6.33), ('d', ['7.0Hz'], '2H', 4.69, 4.69), ('s', [], '2H', 3.55, 3... | 20 | 12 | 20 |
10.1021_acs.orglett.1c03910 | C(NC(=O)CN1CCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 | 8 | 8 | [0.15409714 0.27890627 0.31261285 0.3203125 ] | [0.14691699 0.27265626 0.84946742 0.43320315] | 13C NMR | 101 MHz | CDCl3 | 170.0, 151.3, 145.6, 133.8, 130.0, 129.9, 128.9, 127.5, 124.9, 119.9, 107.7, 59.9, 55.6, 54.9, 28.8, 21.8 | null | [(170.0, None, None), (151.3, None, None), (145.6, None, None), (133.8, None, None), (130.0, None, None), (129.9, None, None), (128.9, None, None), (127.5, None, None), (124.9, None, None), (119.9, None, None), (107.7, None, None), (59.9, None, None), (55.6, None, None), (54.9, None, None), (28.8, None, None), (21.8, N... | 18 | 16 | 16 |
10.1021_acs.orglett.1c03910 | S(=O)(=O)(CNC(=O)CN1c2ccccc2CC1C)c1ccc(C)cc1 | 8 | 8 | [0.15906802 0.45859377 0.31123205 0.50390629] | [0.14691699 0.45625001 0.85001971 0.61835942] | 1H NMR | 600 MHz | CDCl3 | 7.74 (t, J = 8.1 Hz, 2H), 7.65 (br, 1H), 7.32 (d, J = 8.0 Hz, 2H), 7.11-7.03 (m, 2H), 6.81 (t, J = 7.4 Hz, 1H), 6.24 (d, J = 7.8 Hz, 1H), 4.81-4.78 (m, 1H), 4.60-4.57 (m, 1H), 3.61-3.43 (m, 3H), 3.18-3.14 (m, 1H), 2.73-2.69 (m, 1H), 2.46 (s, 3H), 1.36 (d, J = 6.1 Hz, 3H) | null | [('t', ['8.1Hz'], '2H', 7.74, 7.74), ('br', [], '1H', 7.65, 7.65), ('d', ['8.0Hz'], '2H', 7.32, 7.32), ('m', [], '2H', 7.11, 7.03), ('t', ['7.4Hz'], '1H', 6.81, 6.81), ('d', ['7.8Hz'], '1H', 6.24, 6.24), ('m', [], '1H', 4.81, 4.78), ('m', [], '1H', 4.6, 4.57), ('m', [], '3H', 3.61, 3.43), ('m', [], '1H', 3.18, 3.14), (... | 22 | 13 | 22 |
10.1021_acs.orglett.1c03910 | S(=O)(=O)(CNC(=O)CN1c2ccccc2CC1C)c1ccc(C)cc1 | 8 | 8 | [0.15906802 0.45859377 0.31123205 0.50390629] | [0.14691699 0.45625001 0.85001971 0.61835942] | 13C NMR | 151 MHz | CDCl3 | 170.3, 151.6, 145.5, 133.8, 129.9, 129.3, 128.9, 127.6, 124.5, 120.1, 107.7, 63.0, 59.8, 53.1, 37.2, 21.8, 19.5 | null | [(170.3, None, None), (151.6, None, None), (145.5, None, None), (133.8, None, None), (129.9, None, None), (129.3, None, None), (128.9, None, None), (127.6, None, None), (124.5, None, None), (120.1, None, None), (107.7, None, None), (63.0, None, None), (59.8, None, None), (53.1, None, None), (37.2, None, None), (21.8, N... | 19 | 17 | 17 |
10.1021_acs.orglett.1c03910 | S(=O)(=O)(CNC(=O)CN1CC(C)c2ccccc21)c1ccc(C)cc1 | 8 | 8 | [0.15603027 0.64609381 0.30847045 0.69921882] | [0.14691699 0.63984379 0.84946742 0.80156253] | 1H NMR | 600 MHz | CDCl3 | 7.75 (d, J = 8.2 Hz, 2H), 7.60 (t, J = 6.5 Hz, 1H), 7.34 (d, J = 8.1 Hz, 2H), 7.13-7.11 (m, 2H), 6.86 (t, J = 7.4 Hz, 1H), 6.35 (d, J = 7.7 Hz, 1H), 4.74-4.66 (m, 2H), 3.66-3.45 (m, 3H), 3.40-3.34 (m, 1H), 2.88 (t, J = 8.6 Hz, 1H), 2.45 (s, 3H), 1.35 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.75, 7.75), ('t', ['6.5Hz'], '1H', 7.6, 7.6), ('d', ['8.1Hz'], '2H', 7.34, 7.34), ('m', [], '2H', 7.13, 7.11), ('t', ['7.4Hz'], '1H', 6.86, 6.86), ('d', ['7.7Hz'], '1H', 6.35, 6.35), ('m', [], '2H', 4.74, 4.66), ('m', [], '3H', 3.66, 3.45), ('m', [], '1H', 3.4, 3.34), ('t', ['8.6Hz'], '1H', 2.8... | 22 | 13 | 22 |
10.1021_acs.orglett.1c03910 | S(=O)(=O)(CNC(=O)CN1CC(C)c2ccccc21)c1ccc(C)cc1 | 8 | 8 | [0.15603027 0.64609381 0.30847045 0.69921882] | [0.14691699 0.63984379 0.84946742 0.80156253] | 13C NMR | 151 MHz | CDCl3 | 170.0, 150.8, 145.6, 134.9, 133.8, 130.0, 128.8, 127.6, 123.5, 120.1, 107.7, 63.5, 59.8, 54.7, 35.5, 21.8, 18.2 | null | [(170.0, None, None), (150.8, None, None), (145.6, None, None), (134.9, None, None), (133.8, None, None), (130.0, None, None), (128.8, None, None), (127.6, None, None), (123.5, None, None), (120.1, None, None), (107.7, None, None), (63.5, None, None), (59.8, None, None), (54.7, None, None), (35.5, None, None), (21.8, N... | 19 | 17 | 17 |
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