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_c8cc06451b | c1(-c2c(S(=O)(=O)c3cccs3)oc3ccccc23)ccccc1 | 5 | 5 | [0.14995474 0.4792969 0.2861015 0.52460942] | [0.14691699 0.53906254 0.84946742 0.69062504] | 1H NMR | 400 MHz | CDCl3 | 7.67 (d, J = 3.8 Hz, 1H), 7.62 (d, J = 4.9 Hz, 1H), 7.56 (d, J = 7.9 Hz, 3H), 7.53-7.42 (m, 5H), 7.29 (t, J = 7.5 Hz, 1H), 7.03 (t, J = 4.3 Hz, 1H) | null | [('d', ['3.8Hz'], '1H', 7.67, 7.67), ('d', ['4.9Hz'], '1H', 7.62, 7.62), ('d', ['7.9Hz'], '3H', 7.56, 7.56), ('m', [], '5H', 7.53, 7.42), ('t', ['7.5Hz'], '1H', 7.29, 7.29), ('t', ['4.3Hz'], '1H', 7.03, 7.03)] | 12 | 10 | 12 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3cccs3)oc3ccccc23)ccccc1 | 5 | 5 | [0.14995474 0.4792969 0.2861015 0.52460942] | [0.14691699 0.53906254 0.84946742 0.69062504] | 13C NMR | 100 MHz | CDCl3 | 154.36, 145.77, 141.16, 134.77, 134.36, 130.06, 128.91, 128.66, 128.40, 128.24, 127.85, 127.77, 127.43, 124.23, 122.27, 112.23 | null | [(154.36, None, None), (145.77, None, None), (141.16, None, None), (134.77, None, None), (134.36, None, None), (130.06, None, None), (128.91, None, None), (128.66, None, None), (128.4, None, None), (128.24, None, None), (127.85, None, None), (127.77, None, None), (127.43, None, None), (124.23, None, None), (122.27, Non... | 18 | 16 | 16 |
10.1039_c8cc06451b | Cc1ccc(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1 | 5 | 5 | [0.14995474 0.73046882 0.31924067 0.81093751] | [0.14691699 0.82656251 0.84836274 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 8.6 Hz, 2H), 7.54 (dd, J = 11.5, 8.2 Hz, 2H), 7.49 (d, J = 8.2 Hz, 1H), 7.47-7.41 (m, 4H), 7.33 (d, J = 8.1 Hz, 2H), 7.29 (d, J = 7.4 Hz, 1H), 2.46 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 7.81, 7.81), ('dd', ['11.5Hz', '8.2Hz'], '2H', 7.54, 7.54), ('d', ['8.2Hz'], '1H', 7.49, 7.49), ('m', [], '4H', 7.47, 7.41), ('d', ['8.1Hz'], '2H', 7.33, 7.33), ('d', ['7.4Hz'], '1H', 7.29, 7.29), ('s', [], '3H', 2.46, 2.46)] | 15 | 9 | 15 |
10.1039_c8cc06451b | Cc1ccc(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1 | 5 | 5 | [0.14995474 0.73046882 0.31924067 0.81093751] | [0.14691699 0.82656251 0.84836274 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 154.52, 145.05, 140.47, 139.05, 138.68, 129.98, 129.45, 129.32, 129.05, 128.46, 128.34, 127.75, 125.45, 124.22, 122.38, 112.26, 21.42 | null | [(154.52, None, None), (145.05, None, None), (140.47, None, None), (139.05, None, None), (138.68, None, None), (129.98, None, None), (129.45, None, None), (129.32, None, None), (129.05, None, None), (128.46, None, None), (128.34, None, None), (127.75, None, None), (125.45, None, None), (124.22, None, None), (122.38, No... | 21 | 17 | 17 |
10.1039_c8cc06451b | CC(C)(C)c1ccc(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1 | 6 | 6 | [0.14967859 0.20136719 0.31924067 0.28613283] | [0.14636467 0.29765626 0.84891508 0.45000003] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 8.7 Hz, 2H), 7.49-7.35 (m, 7H), 7.30 (d, J = 8.6 Hz, 2H), 7.20 (t, J = 7.8 Hz, 1H), 1.31 (s, 9H) | null | [('d', ['8.7Hz'], '2H', 7.7, 7.7), ('m', [], '7H', 7.49, 7.35), ('d', ['8.6Hz'], '2H', 7.3, 7.3), ('t', ['7.8Hz'], '1H', 7.2, 7.2), ('s', [], '9H', 1.31, 1.31)] | 21 | 9 | 21 |
10.1039_c8cc06451b | CC(C)(C)c1ccc(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1 | 6 | 6 | [0.14967859 0.20136719 0.31924067 0.28613283] | [0.14636467 0.29765626 0.84891508 0.45000003] | 13C NMR | 100 MHz | CDCl3 | 154.53, 152.10, 145.21, 140.44, 138.71, 129.82, 129.38, 129.36, 128.41, 128.19, 127.81, 125.47, 125.26, 124.18, 122.51, 112.24, 34.75, 31.28 | null | [(154.53, None, None), (152.1, None, None), (145.21, None, None), (140.44, None, None), (138.71, None, None), (129.82, None, None), (129.38, None, None), (129.36, None, None), (128.41, None, None), (128.19, None, None), (127.81, None, None), (125.47, None, None), (125.26, None, None), (124.18, None, None), (122.51, Non... | 24 | 18 | 18 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1oc2ccccc2c1-c1ccc(Cl)cc1 | 6 | 6 | [0.14995474 0.49453126 0.32973474 0.58515629] | [0.14636467 0.6039063 0.85057205 0.75546881] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 8.7 Hz, 2H), 7.57 (d, J = 8.3 Hz, 1H), 7.53-7.43 (m, 8H), 7.33 (t, J = 7.5 Hz, 1H) | null | [('d', ['8.7Hz'], '2H', 7.82, 7.82), ('d', ['8.3Hz'], '1H', 7.57, 7.57), ('m', [], '8H', 7.53, 7.43), ('t', ['7.5Hz'], '1H', 7.33, 7.33)] | 12 | 8 | 12 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1oc2ccccc2c1-c1ccc(Cl)cc1 | 6 | 6 | [0.14995474 0.49453126 0.32973474 0.58515629] | [0.14636467 0.6039063 0.85057205 0.75546881] | 13C NMR | 100 MHz | CDCl3 | 154.57, 145.58, 140.78, 138.48, 135.29, 131.49, 129.61, 129.37, 128.72, 128.68, 127.42, 127.04, 126.96, 124.52, 122.07, 112.42 | null | [(154.57, None, None), (145.58, None, None), (140.78, None, None), (138.48, None, None), (135.29, None, None), (131.49, None, None), (129.61, None, None), (129.37, None, None), (128.72, None, None), (128.68, None, None), (127.42, None, None), (127.04, None, None), (126.96, None, None), (124.52, None, None), (122.07, No... | 20 | 16 | 16 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1oc2ccccc2c1-c1cccc(Cl)c1 | 6 | 7 | [0.14995474 0.79335939 0.33028706 0.87812504] | [0.1474693 0.09433594 0.84891508 0.24609377] | 1H NMR | 400 MHz | CDCl3 | 7.84 (d, J = 8.6 Hz, 2H), 7.57 (d, J = 8.9 Hz, 1H), 7.53-7.43 (m, 8H), 7.32 (t, J = 7.5 Hz, 1H) | null | [('d', ['8.6Hz'], '2H', 7.84, 7.84), ('d', ['8.9Hz'], '1H', 7.57, 7.57), ('m', [], '8H', 7.53, 7.43), ('t', ['7.5Hz'], '1H', 7.32, 7.32)] | 12 | 10 | 12 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1oc2ccccc2c1-c1cccc(Cl)c1 | 6 | 7 | [0.14995474 0.79335939 0.33028706 0.87812504] | [0.1474693 0.09433594 0.84891508 0.24609377] | 13C NMR | 100 MHz | CDCl3 | 154.50, 145.79, 140.79, 138.39, 134.19, 130.38, 129.90, 129.65, 129.59, 129.41, 129.17, 128.72, 128.47, 127.28, 126.51, 124.55, 122.03, 112.37 | null | [(154.5, None, None), (145.79, None, None), (140.79, None, None), (138.39, None, None), (134.19, None, None), (130.38, None, None), (129.9, None, None), (129.65, None, None), (129.59, None, None), (129.41, None, None), (129.17, None, None), (128.72, None, None), (128.47, None, None), (127.28, None, None), (126.51, None... | 20 | 18 | 18 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1oc2ccccc2c1-c1ccc(C(F)(F)F)cc1 | 7 | 7 | [0.14995474 0.29101564 0.33001091 0.38085941] | [0.1474693 0.40000002 0.85057205 0.57968752] | 1H NMR | 400 MHz | CDCl3 | 7.82 (dd, J = 15.4, 8.4 Hz, 4H), 7.69 (d, J = 8.1 Hz, 2H), 7.59 (d, J = 8.4 Hz, 1H), 7.56-7.43 (m, 4H), 7.34 (t, J = 7.5 Hz, 1H) | null | [('dd', ['15.4Hz', '8.4Hz'], '4H', 7.82, 7.82), ('d', ['8.1Hz'], '2H', 7.69, 7.69), ('d', ['8.4Hz'], '1H', 7.59, 7.59), ('m', [], '4H', 7.56, 7.43), ('t', ['7.5Hz'], '1H', 7.34, 7.34)] | 12 | 8 | 12 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1oc2ccccc2c1-c1ccc(C(F)(F)F)cc1 | 7 | 7 | [0.14995474 0.29101564 0.33001091 0.38085941] | [0.1474693 0.40000002 0.85057205 0.57968752] | 13C NMR | 100 MHz | CDCl3 | 154.62, 145.95, 140.93, 138.29, 132.51, 131.06 (q, J = 32.5 Hz), 130.61, 129.67, 129.43, 128.85, 127.25, 126.58, 125.32 (q, J = 3.7 Hz), 124.69, 123.94 (q, J = 270 Hz), 121.96, 112.47 | null | [(154.62, None, None), (145.95, None, None), (140.93, None, None), (138.29, None, None), (132.51, None, None), (131.06, 'q', 32.5), (130.61, None, None), (129.67, None, None), (129.43, None, None), (128.85, None, None), (127.25, None, None), (126.58, None, None), (125.32, 'q', 3.7), (124.69, None, None), (123.94, 'q', ... | 21 | 17 | 17 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1oc2ccccc2c1-c1ccc(C(F)(F)F)cc1 | 7 | 7 | [0.14995474 0.29101564 0.33001091 0.38085941] | [0.1474693 0.40000002 0.85057205 0.57968752] | 19F NMR | 376 MHz | CDCl3 | -62.63 | null | [(-62.63, None, None)] | 3 | 1 | 1 |
10.1039_c8cc06451b | COc1ccc(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1 | 7 | 7 | [0.1502309 0.625 0.33001091 0.71406254] | [0.1474693 0.73359379 0.84946742 0.88515626] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 8.6 Hz, 2H), 7.59-7.45 (m, 5H), 7.42 (d, J = 8.6 Hz, 2H), 7.30 (t, J = 7.5 Hz, 1H), 7.05 (d, J = 8.7 Hz, 2H), 3.90 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 7.8, 7.8), ('m', [], '5H', 7.59, 7.45), ('d', ['8.6Hz'], '2H', 7.42, 7.42), ('t', ['7.5Hz'], '1H', 7.3, 7.3), ('d', ['8.7Hz'], '2H', 7.05, 7.05), ('s', [], '3H', 3.9, 3.9)] | 15 | 9 | 15 |
10.1039_c8cc06451b | COc1ccc(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1 | 7 | 7 | [0.1502309 0.625 0.33001091 0.71406254] | [0.1474693 0.73359379 0.84946742 0.88515626] | 13C NMR | 100 MHz | CDCl3 | 160.24, 154.57, 145.05, 140.48, 138.87, 131.49, 129.45, 129.30, 128.45, 128.12, 127.89, 124.22, 122.39, 120.59, 113.86, 112.30, 55.34 | null | [(160.24, None, None), (154.57, None, None), (145.05, None, None), (140.48, None, None), (138.87, None, None), (131.49, None, None), (129.45, None, None), (129.3, None, None), (128.45, None, None), (128.12, None, None), (127.89, None, None), (124.22, None, None), (122.39, None, None), (120.59, None, None), (113.86, Non... | 21 | 17 | 17 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1oc2ccccc2c1-c1cccc2ccccc12 | 8 | 8 | [0.14995474 0.09150391 0.33249634 0.17216798] | [0.1474693 0.18671876 0.85001971 0.3386719 ] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 8.0 Hz, 1H), 7.84 (d, J = 8.1 Hz, 1H), 7.59-7.36 (m, 7H), 7.22-7.03 (m, 6H) | null | [('d', ['8.0Hz'], '1H', 7.9, 7.9), ('d', ['8.1Hz'], '1H', 7.84, 7.84), ('m', [], '7H', 7.59, 7.36), ('m', [], '6H', 7.22, 7.03)] | 15 | 13 | 15 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1oc2ccccc2c1-c1cccc2ccccc12 | 8 | 8 | [0.14995474 0.09150391 0.33249634 0.17216798] | [0.1474693 0.18671876 0.85001971 0.3386719 ] | 13C NMR | 100 MHz | CDCl3 | 154.39, 147.06, 140.48, 138.06, 133.37, 131.57, 129.53, 129.44, 129.16, 129.02, 128.57, 128.52, 128.46, 126.35, 126.12, 126.03, 125.20, 125.15, 124.34, 122.58, 112.40 | null | [(154.39, None, None), (147.06, None, None), (140.48, None, None), (138.06, None, None), (133.37, None, None), (131.57, None, None), (129.53, None, None), (129.44, None, None), (129.16, None, None), (129.02, None, None), (128.57, None, None), (128.52, None, None), (128.46, None, None), (126.35, None, None), (126.12, No... | 24 | 22 | 21 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1oc2ccccc2c1-c1ccc2ccccc2c1 | 8 | 8 | [0.1502309 0.37949221 0.33028706 0.47656254] | [0.14691699 0.49296878 0.84836274 0.67109379] | 1H NMR | 400 MHz | CDCl3 | 8.03 (s, 1H), 7.99 (d, J = 8.5 Hz, 1H), 7.99-7.90 (m, 2H), 7.80 (d, J = 8.6 Hz, 2H), 7.67-7.48 (m, 6H), 7.40 (d, J = 8.7 Hz, 2H), 7.33 (t, J = 7.5 Hz, 1H) | null | [('s', [], '1H', 8.03, 8.03), ('d', ['8.5Hz'], '1H', 7.99, 7.99), ('m', [], '2H', 7.99, 7.9), ('d', ['8.6Hz'], '2H', 7.8, 7.8), ('m', [], '6H', 7.67, 7.48), ('d', ['8.7Hz'], '2H', 7.4, 7.4), ('t', ['7.5Hz'], '1H', 7.33, 7.33)] | 15 | 13 | 15 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1oc2ccccc2c1-c1ccc2ccccc2c1 | 8 | 8 | [0.1502309 0.37949221 0.33028706 0.47656254] | [0.14691699 0.49296878 0.84836274 0.67109379] | 13C NMR | 100 MHz | CDCl3 | 154.59, 145.56, 140.59, 138.63, 133.28, 132.85, 129.71, 129.48, 129.37, 128.60, 128.26, 128.22, 127.98, 127.88, 127.82, 127.50, 126.92, 126.60, 126.00, 124.41, 122.40, 112.38 | null | [(154.59, None, None), (145.56, None, None), (140.59, None, None), (138.63, None, None), (133.28, None, None), (132.85, None, None), (129.71, None, None), (129.48, None, None), (129.37, None, None), (128.6, None, None), (128.26, None, None), (128.22, None, None), (127.98, None, None), (127.88, None, None), (127.82, Non... | 24 | 22 | 22 |
10.1039_c8cc06451b | Cc1c(S(=O)(=O)c2ccc(Cl)cc2)oc2ccccc12 | 8 | 8 | [0.1502309 0.71171878 0.32918243 0.75625001] | [0.14691699 0.77031253 0.84836274 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 8.6 Hz, 2H), 7.61 (d, J = 7.9 Hz, 1H), 7.51 (d, J = 8.6 Hz, 2H), 7.50-7.40 (m, 2H), 7.36-7.27 (m, 1H), 2.64 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 8.0, 8.0), ('d', ['7.9Hz'], '1H', 7.61, 7.61), ('d', ['8.6Hz'], '2H', 7.51, 7.51), ('m', [], '2H', 7.5, 7.4), ('m', [], '1H', 7.36, 7.27), ('s', [], '3H', 2.64, 2.64)] | 11 | 7 | 11 |
10.1039_c8cc06451b | Cc1c(S(=O)(=O)c2ccc(Cl)cc2)oc2ccccc12 | 8 | 8 | [0.1502309 0.71171878 0.32918243 0.75625001] | [0.14691699 0.77031253 0.84836274 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 154.70, 144.99, 140.49, 138.96, 129.62, 129.16, 128.35, 128.08, 124.39, 123.75, 121.38, 112.20, 8.60 | null | [(154.7, None, None), (144.99, None, None), (140.49, None, None), (138.96, None, None), (129.62, None, None), (129.16, None, None), (128.35, None, None), (128.08, None, None), (124.39, None, None), (123.75, None, None), (121.38, None, None), (112.2, None, None), (8.6, None, None)] | 15 | 13 | 13 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1cc2ccccc2o1 | 9 | 9 | [0.14995474 0.15078126 0.32973474 0.18750002] | [0.1474693 0.20273438 0.84781045 0.32929688] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 8.7 Hz, 2H), 7.68 (d, J = 7.9 Hz, 1H), 7.58 (s, 1H), 7.52 (d, J = 8.6 Hz, 2H), 7.49 (s, 1H), 7.45 (t, J = 7.8 Hz, 1H), 7.32 (t, J = 8.0 Hz, 1H) | null | [('d', ['8.7Hz'], '2H', 8.02, 8.02), ('d', ['7.9Hz'], '1H', 7.68, 7.68), ('s', [], '1H', 7.58, 7.58), ('d', ['8.6Hz'], '2H', 7.52, 7.52), ('s', [], '1H', 7.49, 7.49), ('t', ['7.8Hz'], '1H', 7.45, 7.45), ('t', ['8.0Hz'], '1H', 7.32, 7.32)] | 9 | 7 | 9 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1cc2ccccc2o1 | 9 | 9 | [0.14995474 0.15078126 0.32973474 0.18750002] | [0.1474693 0.20273438 0.84781045 0.32929688] | 13C NMR | 100 MHz | CDCl3 | 156.41, 151.04, 140.86, 137.74, 129.71, 129.67, 128.21, 125.79, 124.39, 123.17, 113.59, 112.39 | null | [(156.41, None, None), (151.04, None, None), (140.86, None, None), (137.74, None, None), (129.71, None, None), (129.67, None, None), (128.21, None, None), (125.79, None, None), (124.39, None, None), (123.17, None, None), (113.59, None, None), (112.39, None, None)] | 14 | 12 | 12 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccc(C)cc23)ccccc1 | 9 | 9 | [0.15050707 0.36757814 0.3479613 0.41601566] | [0.14691699 0.42812501 0.84946742 0.57968752] | 1H NMR | 400 MHz | CDCl3 | 7.78 (d, J = 8.5 Hz, 2H), 7.55-7.47 (m, 5H), 7.43 (d, J = 8.4 Hz, 1H), 7.40 (d, J = 8.4 Hz, 2H), 7.28 (d, J = 9.3 Hz, 2H), 2.37 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.78, 7.78), ('m', [], '5H', 7.55, 7.47), ('d', ['8.4Hz'], '1H', 7.43, 7.43), ('d', ['8.4Hz'], '2H', 7.4, 7.4), ('d', ['9.3Hz'], '2H', 7.28, 7.28), ('s', [], '3H', 2.37, 2.37)] | 15 | 9 | 15 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccc(C)cc23)ccccc1 | 9 | 9 | [0.15050707 0.36757814 0.3479613 0.41601566] | [0.14691699 0.42812501 0.84946742 0.57968752] | 13C NMR | 100 MHz | CDCl3 | 153.04, 145.38, 140.39, 138.80, 134.11, 130.06, 130.01, 129.38, 129.25, 128.92, 128.73, 128.25, 127.94, 127.76, 121.64, 111.77, 21.21 | null | [(153.04, None, None), (145.38, None, None), (140.39, None, None), (138.8, None, None), (134.11, None, None), (130.06, None, None), (130.01, None, None), (129.38, None, None), (129.25, None, None), (128.92, None, None), (128.73, None, None), (128.25, None, None), (127.94, None, None), (127.76, None, None), (121.64, Non... | 21 | 17 | 17 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccc(OC)cc23)ccccc1 | 9 | 9 | [0.15064514 0.61796878 0.37171102 0.66640626] | [0.1474693 0.67812501 0.85167668 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 8.6 Hz, 2H), 7.55-7.47 (m, 5H), 7.44 (d, J = 9.1 Hz, 1H), 7.41 (d, J = 8.6 Hz, 2H), 7.08 (dd, J = 9.1, 2.6 Hz, 1H), 6.85 (d, J = 2.5 Hz, 1H), 3.74 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 7.77, 7.77), ('m', [], '5H', 7.55, 7.47), ('d', ['9.1Hz'], '1H', 7.44, 7.44), ('d', ['8.6Hz'], '2H', 7.41, 7.41), ('dd', ['9.1Hz', '2.6Hz'], '1H', 7.08, 7.08), ('d', ['2.5Hz'], '1H', 6.85, 6.85), ('s', [], '3H', 3.74, 3.74)] | 15 | 9 | 15 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccc(OC)cc23)ccccc1 | 9 | 9 | [0.15064514 0.61796878 0.37171102 0.66640626] | [0.1474693 0.67812501 0.85167668 0.82968756] | 13C NMR | 100 MHz | CDCl3 | 157.00, 149.57, 145.95, 140.42, 138.74, 129.98, 129.40, 129.25, 128.96, 128.72, 128.34, 128.22, 128.11, 118.58, 112.98, 102.89, 55.81 | null | [(157.0, None, None), (149.57, None, None), (145.95, None, None), (140.42, None, None), (138.74, None, None), (129.98, None, None), (129.4, None, None), (129.25, None, None), (128.96, None, None), (128.72, None, None), (128.34, None, None), (128.22, None, None), (128.11, None, None), (118.58, None, None), (112.98, None... | 21 | 17 | 17 |
10.1039_c8cc06451b | c1ccc(-c2oc3ccccc3c2S(=O)(=O)c2ccc(Cl)cc2)cc1 | 10 | 10 | [0.1502309 0.0913086 0.25296233 0.19248047] | [0.1474693 0.20546876 0.84836274 0.35703127] | 1H NMR | 400 MHz | CDCl3 | 8.15 (dd, J = 6.0, 3.2 Hz, 1H), 7.89 (d, J = 6.6 Hz, 2H), 7.68 (d, J = 8.7 Hz, 2H), 7.56-7.46 (m, 4H), 7.43-7.36 (m, 2H), 7.30 (d, J = 8.6 Hz, 2H) | null | [('dd', ['6.0Hz', '3.2Hz'], '1H', 8.15, 8.15), ('d', ['6.6Hz'], '2H', 7.89, 7.89), ('d', ['8.7Hz'], '2H', 7.68, 7.68), ('m', [], '4H', 7.56, 7.46), ('m', [], '2H', 7.43, 7.36), ('d', ['8.6Hz'], '2H', 7.3, 7.3)] | 13 | 9 | 13 |
10.1039_c8cc06451b | c1ccc(-c2oc3ccccc3c2S(=O)(=O)c2ccc(Cl)cc2)cc1 | 10 | 10 | [0.1502309 0.0913086 0.25296233 0.19248047] | [0.1474693 0.20546876 0.84836274 0.35703127] | 13C NMR | 100 MHz | CDCl3 | 159.20, 153.17, 140.71, 139.70, 131.03, 130.06, 129.17, 128.20, 128.05, 127.88, 126.09, 125.21, 124.71, 121.45, 118.13, 111.49 | null | [(159.2, None, None), (153.17, None, None), (140.71, None, None), (139.7, None, None), (131.03, None, None), (130.06, None, None), (129.17, None, None), (128.2, None, None), (128.05, None, None), (127.88, None, None), (126.09, None, None), (125.21, None, None), (124.71, None, None), (121.45, None, None), (118.13, None,... | 20 | 16 | 16 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccc4ccccc4c23)ccccc1 | 10 | 10 | [0.15050707 0.40000002 0.3479613 0.45625001] | [0.1474693 0.47421877 0.84891508 0.65156254] | 1H NMR | 400 MHz | CDCl3 | 7.87 (dd, J = 8.1, 3.9 Hz, 2H), 7.77-7.69 (m, 2H), 7.66 (d, J = 9.1 Hz, 1H), 7.56 (d, J = 6.8 Hz, 3H), 7.47-7.35 (m, 6H), 7.28 (t, J = 7.7 Hz, 1H) | null | [('dd', ['8.1Hz', '3.9Hz'], '2H', 7.87, 7.87), ('m', [], '2H', 7.77, 7.69), ('d', ['9.1Hz'], '1H', 7.66, 7.66), ('d', ['6.8Hz'], '3H', 7.56, 7.56), ('m', [], '6H', 7.47, 7.35), ('t', ['7.7Hz'], '1H', 7.28, 7.28)] | 15 | 11 | 15 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Cl)cc3)oc3ccc4ccccc4c23)ccccc1 | 10 | 10 | [0.15050707 0.40000002 0.3479613 0.45625001] | [0.1474693 0.47421877 0.84891508 0.65156254] | 13C NMR | 100 MHz | CDCl3 | 152.97, 145.38, 140.29, 139.00, 130.89, 130.32, 129.72, 129.49, 129.34, 129.19, 129.09, 129.01, 128.53, 128.30, 127.15, 125.36, 122.68, 121.38, 112.25 | null | [(152.97, None, None), (145.38, None, None), (140.29, None, None), (139.0, None, None), (130.89, None, None), (130.32, None, None), (129.72, None, None), (129.49, None, None), (129.34, None, None), (129.19, None, None), (129.09, None, None), (129.01, None, None), (128.53, None, None), (128.3, None, None), (127.15, None... | 24 | 20 | 19 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Cl)cc3)sc3ccccc23)ccccc1 | 10 | 10 | [0.14995474 0.69179689 0.32918243 0.73945317] | [0.14636467 0.7519532 0.84891508 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 8.2 Hz, 1H), 7.51-7.46 (m, 2H), 7.46-7.39 (m, 3H), 7.39-7.30 (m, 3H), 7.27-7.15 (m, 4H) | null | [('d', ['8.2Hz'], '1H', 7.9, 7.9), ('m', [], '2H', 7.51, 7.46), ('m', [], '3H', 7.46, 7.39), ('m', [], '3H', 7.39, 7.3), ('m', [], '4H', 7.27, 7.15)] | 13 | 9 | 13 |
10.1039_c8cc06451b | c1(-c2c(S(=O)(=O)c3ccc(Cl)cc3)sc3ccccc23)ccccc1 | 10 | 10 | [0.14995474 0.69179689 0.32918243 0.73945317] | [0.14636467 0.7519532 0.84891508 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 142.32, 140.10, 140.04, 139.84, 139.36, 138.81, 131.64, 130.35, 129.17, 128.85, 128.83, 128.11, 127.72, 125.38, 125.28, 122.38 | null | [(142.32, None, None), (140.1, None, None), (140.04, None, None), (139.84, None, None), (139.36, None, None), (138.81, None, None), (131.64, None, None), (130.35, None, None), (129.17, None, None), (128.85, None, None), (128.83, None, None), (128.11, None, None), (127.72, None, None), (125.38, None, None), (125.28, Non... | 20 | 16 | 16 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1scc2c1OCCO2 | 11 | 11 | [0.15105939 0.12285157 0.29797637 0.19785157] | [0.1474693 0.21445313 0.84891508 0.3386719 ] | 1H NMR | 400 MHz | DMSO-d6 | 7.93 (d, J = 8.5 Hz, 2H), 7.70 (d, J = 8.6 Hz, 2H), 7.21 (s, 1H), 4.38-4.33 (m, 2H), 4.25-4.19 (m, 2H) | null | [('d', ['8.5Hz'], '2H', 7.93, 7.93), ('d', ['8.6Hz'], '2H', 7.7, 7.7), ('s', [], '1H', 7.21, 7.21), ('m', [], '2H', 4.38, 4.33), ('m', [], '2H', 4.25, 4.19)] | 9 | 5 | 9 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1scc2c1OCCO2 | 11 | 11 | [0.15105939 0.12285157 0.29797637 0.19785157] | [0.1474693 0.21445313 0.84891508 0.3386719 ] | 13C NMR | 100 MHz | DMSO-d6 | 144.16, 141.48, 140.45, 138.61, 129.73, 128.52, 113.36, 108.90, 65.42, 63.79 | null | [(144.16, None, None), (141.48, None, None), (140.45, None, None), (138.61, None, None), (129.73, None, None), (128.52, None, None), (113.36, None, None), (108.9, None, None), (65.42, None, None), (63.79, None, None)] | 12 | 10 | 10 |
10.1039_c8cc06451b | c1(-n2cccc2S(=O)(=O)c2ccc(Cl)cc2)ccccc1 | 11 | 11 | [0.1502309 0.37753908 0.29438629 0.42578129] | [0.14691699 0.43671876 0.84836274 0.58750002] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.37 (m, 1H), 7.38-7.27 (m, 4H), 7.27-7.20 (m, 3H), 7.13-7.05 (m, 2H), 6.92-6.85 (m, 1H), 6.34 (dd, J = 3.9, 2.7 Hz, 1H) | null | [('m', [], '1H', 7.48, 7.37), ('m', [], '4H', 7.38, 7.27), ('m', [], '3H', 7.27, 7.2), ('m', [], '2H', 7.13, 7.05), ('m', [], '1H', 6.92, 6.85), ('dd', ['3.9Hz', '2.7Hz'], '1H', 6.34, 6.34)] | 12 | 8 | 12 |
10.1039_c8cc06451b | c1(-n2cccc2S(=O)(=O)c2ccc(Cl)cc2)ccccc1 | 11 | 11 | [0.1502309 0.37753908 0.29438629 0.42578129] | [0.14691699 0.43671876 0.84836274 0.58750002] | 13C NMR | 100 MHz | CDCl3 | 139.95, 139.12, 137.70, 130.20, 129.82, 128.94, 128.84, 128.76, 128.49, 127.80, 119.43, 108.89 | null | [(139.95, None, None), (139.12, None, None), (137.7, None, None), (130.2, None, None), (129.82, None, None), (128.94, None, None), (128.84, None, None), (128.76, None, None), (128.49, None, None), (127.8, None, None), (119.43, None, None), (108.89, None, None)] | 16 | 12 | 12 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)nc2ccccn12 | 11 | 11 | [0.15078323 0.62890625 0.29659558 0.72890626] | [0.14802163 0.74218757 0.84946742 0.86718757] | 1H NMR | 400 MHz | CDCl3 | 9.09 (d, J = 7.1 Hz, 1H), 7.75-7.69 (m, 3H), 7.55 (d, J = 8.7 Hz, 2H), 7.52-7.48 (m, 1H), 7.45 (d, J = 8.5 Hz, 2H), 7.33 (d, J = 8.7 Hz, 2H), 7.10 (t, J = 7.0 Hz, 1H) | null | [('d', ['7.1Hz'], '1H', 9.09, 9.09), ('m', [], '3H', 7.75, 7.69), ('d', ['8.7Hz'], '2H', 7.55, 7.55), ('m', [], '1H', 7.52, 7.48), ('d', ['8.5Hz'], '2H', 7.45, 7.45), ('d', ['8.7Hz'], '2H', 7.33, 7.33), ('t', ['7.0Hz'], '1H', 7.1, 7.1)] | 12 | 8 | 12 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)nc2ccccn12 | 11 | 11 | [0.15078323 0.62890625 0.29659558 0.72890626] | [0.14802163 0.74218757 0.84946742 0.86718757] | 13C NMR | 100MHz | CDCl3 | 151.92, 146.77, 140.16, 140.09, 135.76, 131.85, 130.79, 129.42, 128.97, 128.10, 127.58, 126.61, 118.07, 117.06, 114.99 | null | [(151.92, None, None), (146.77, None, None), (140.16, None, None), (140.09, None, None), (135.76, None, None), (131.85, None, None), (130.79, None, None), (129.42, None, None), (128.97, None, None), (128.1, None, None), (127.58, None, None), (126.61, None, None), (118.07, None, None), (117.06, None, None), (114.99, Non... | 19 | 15 | 15 |
10.1039_c8cc06451b | COc1cc(OC)c(S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 | 12 | 12 | [0.14912627 0.17714845 0.32034532 0.25449221] | [0.14691699 0.26992189 0.84836274 0.39414065] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J = 8.6 Hz, 2H), 7.42 (d, J = 8.6 Hz, 2H), 6.06 (s, 2H), 3.82 (s, 3H), 3.78 (s, 6H) | null | [('d', ['8.6Hz'], '2H', 7.88, 7.88), ('d', ['8.6Hz'], '2H', 7.42, 7.42), ('s', [], '2H', 6.06, 6.06), ('s', [], '3H', 3.82, 3.82), ('s', [], '6H', 3.78, 3.78)] | 15 | 5 | 15 |
10.1039_c8cc06451b | COc1cc(OC)c(S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 | 12 | 12 | [0.14912627 0.17714845 0.32034532 0.25449221] | [0.14691699 0.26992189 0.84836274 0.39414065] | 13C NMR | 100 MHz | CDCl3 | 165.31, 160.86, 143.23, 138.32, 128.52, 128.36, 109.90, 91.42, 56.30, 55.48 | null | [(165.31, None, None), (160.86, None, None), (143.23, None, None), (138.32, None, None), (128.52, None, None), (128.36, None, None), (109.9, None, None), (91.42, None, None), (56.3, None, None), (55.48, None, None)] | 15 | 10 | 10 |
10.1039_c8cc06451b | COc1cc(C)c(S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 | 12 | 12 | [0.15078323 0.43203126 0.32144995 0.49921879] | [0.14691699 0.51093754 0.84946742 0.66171881] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 8.7 Hz, 2H), 7.42 (d, J = 8.7 Hz, 2H), 6.39 (s, 1H), 6.24 (s, 1H), 3.81 (s, 3H), 3.61 (s, 3H), 2.80 (s, 3H) | null | [('d', ['8.7Hz'], '2H', 7.82, 7.82), ('d', ['8.7Hz'], '2H', 7.42, 7.42), ('s', [], '1H', 6.39, 6.39), ('s', [], '1H', 6.24, 6.24), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.61, 3.61), ('s', [], '3H', 2.8, 2.8)] | 15 | 7 | 15 |
10.1039_c8cc06451b | COc1cc(C)c(S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 | 12 | 12 | [0.15078323 0.43203126 0.32144995 0.49921879] | [0.14691699 0.51093754 0.84946742 0.66171881] | 13C NMR | 100 MHz | CDCl3 | 163.84, 159.82, 142.99, 142.80, 138.49, 128.61, 128.41, 119.63, 109.91, 97.31, 55.87, 55.45, 22.81 | null | [(163.84, None, None), (159.82, None, None), (142.99, None, None), (142.8, None, None), (138.49, None, None), (128.61, None, None), (128.41, None, None), (119.63, None, None), (109.91, None, None), (97.31, None, None), (55.87, None, None), (55.45, None, None), (22.81, None, None)] | 15 | 13 | 13 |
10.1039_c8cc06451b | Cc1c(C)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1C | 12 | 12 | [0.14912627 0.70546876 0.30349957 0.78203128] | [0.1474693 0.79843756 0.84891508 0.86718757] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 8.6 Hz, 2H), 7.43 (d, J = 8.6 Hz, 2H), 2.48 (s, 6H), 2.29 (s, 3H), 2.22 (s, 6H) | null | [('d', ['8.6Hz'], '2H', 7.7, 7.7), ('d', ['8.6Hz'], '2H', 7.43, 7.43), ('s', [], '6H', 2.48, 2.48), ('s', [], '3H', 2.29, 2.29), ('s', [], '6H', 2.22, 2.22)] | 19 | 5 | 19 |
10.1039_c8cc06451b | Cc1c(C)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1C | 12 | 12 | [0.14912627 0.70546876 0.30349957 0.78203128] | [0.1474693 0.79843756 0.84891508 0.86718757] | 13C NMR | 100 MHz | CDCl3 | 143.26, 141.05, 138.53, 135.45, 135.15, 134.94, 129.14, 127.18, 18.93, 17.86, 16.84 | null | [(143.26, None, None), (141.05, None, None), (138.53, None, None), (135.45, None, None), (135.15, None, None), (134.94, None, None), (129.14, None, None), (127.18, None, None), (18.93, None, None), (17.86, None, None), (16.84, None, None)] | 17 | 11 | 11 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1cccc2ccccc12 | 13 | 13 | [0.1502309 0.17460939 0.30101414 0.23750001] | [0.1474693 0.24921876 0.84836274 0.37539064] | 1H NMR | 400 MHz | CDCl3 | 8.60 (d, J = 8.6 Hz, 1H), 8.50 (d, J = 7.4 Hz, 1H), 8.07 (d, J = 8.2 Hz, 1H), 7.87 (t, J = 7.4 Hz, 3H), 7.63-7.47 (m, 3H), 7.38 (d, J = 8.5 Hz, 2H) | null | [('d', ['8.6Hz'], '1H', 8.6, 8.6), ('d', ['7.4Hz'], '1H', 8.5, 8.5), ('d', ['8.2Hz'], '1H', 8.07, 8.07), ('t', ['7.4Hz'], '3H', 7.87, 7.87), ('m', [], '3H', 7.63, 7.47), ('d', ['8.5Hz'], '2H', 7.38, 7.38)] | 11 | 9 | 11 |
10.1039_c8cc06451b | O=S(=O)(c1ccc(Cl)cc1)c1cccc2ccccc12 | 13 | 13 | [0.1502309 0.17460939 0.30101414 0.23750001] | [0.1474693 0.24921876 0.84836274 0.37539064] | 13C NMR | 100 MHz | CDCl3 | 140.21, 139.49, 135.35, 135.22, 134.10, 129.99, 129.30, 129.06, 128.70, 128.42, 128.20, 126.89, 124.31, 123.95 | null | [(140.21, None, None), (139.49, None, None), (135.35, None, None), (135.22, None, None), (134.1, None, None), (129.99, None, None), (129.3, None, None), (129.06, None, None), (128.7, None, None), (128.42, None, None), (128.2, None, None), (126.89, None, None), (124.31, None, None), (123.95, None, None)] | 16 | 14 | 14 |
10.1039_c8cc06451b | COc1ccc2ccc(OC)cc2c1S(=O)(=O)c1ccc(Cl)cc1 | 13 | 13 | [0.14940243 0.41171877 0.30294725 0.50078128] | [0.14802163 0.51093754 0.84946742 0.68906256] | 1H NMR | 400 MHz | DMSO-d6 | 8.71 (s, 1H), 8.13 (d, J = 9.1 Hz, 1H), 7.84 (dd, J = 8.6, 6.4 Hz, 3H), 7.56 (d, J = 8.5 Hz, 2H), 7.22 (d, J = 9.1 Hz, 1H), 7.12 (dd, J = 9.0, 2.3 Hz, 1H), 3.85 (s, 3H), 3.66 (s, 3H) | null | [('s', [], '1H', 8.71, 8.71), ('d', ['9.1Hz'], '1H', 8.13, 8.13), ('dd', ['8.6Hz', '6.4Hz'], '3H', 7.84, 7.84), ('d', ['8.5Hz'], '2H', 7.56, 7.56), ('d', ['9.1Hz'], '1H', 7.22, 7.22), ('dd', ['9.0Hz', '2.3Hz'], '1H', 7.12, 7.12), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 3.66, 3.66)] | 15 | 9 | 15 |
10.1039_c8cc06451b | COc1ccc2ccc(OC)cc2c1S(=O)(=O)c1ccc(Cl)cc1 | 13 | 13 | [0.14940243 0.41171877 0.30294725 0.50078128] | [0.14802163 0.51093754 0.84946742 0.68906256] | 13C NMR | 100 MHz | DMSO-d6 | 159.61, 158.49, 142.68, 137.65, 137.19, 132.19, 130.81, 128.86, 128.65, 124.20, 118.44, 116.31, 111.32, 102.33, 56.57, 55.17 | null | [(159.61, None, None), (158.49, None, None), (142.68, None, None), (137.65, None, None), (137.19, None, None), (132.19, None, None), (130.81, None, None), (128.86, None, None), (128.65, None, None), (124.2, None, None), (118.44, None, None), (116.31, None, None), (111.32, None, None), (102.33, None, None), (56.57, None... | 18 | 16 | 16 |
10.1021_acs.orglett.0c03853 | C(#N)n1c(-c2ccccc2)nc2ccccc21 | 2 | 2 | [0.15050707 0.14140626 0.31178436 0.19746094] | [0.14912627 0.21445313 0.55784273 0.22851564] | 1H NMR | 400 MHz | CDCl3 | 8.14-8.17 (m, 2H), 7.85-7.87 (m, 1H), 7.65-7.68 (m, 1H), 7.59-7.61 (m, 3H), 7.47-7.50 (m, 2H) | null | [('m', [], '2H', 8.17, 8.14), ('m', [], '1H', 7.87, 7.85), ('m', [], '1H', 7.68, 7.65), ('m', [], '3H', 7.61, 7.59), ('m', [], '2H', 7.5, 7.47)] | 9 | 7 | 9 |
10.1021_acs.orglett.0c03853 | C(#N)n1c(-c2ccccc2)nc2ccccc21 | 2 | 2 | [0.15050707 0.14140626 0.31178436 0.19746094] | [0.14912627 0.21445313 0.55784273 0.22851564] | 13C NMR | 100 MHz | CDCl3 | 151.7, 142.1, 132.0, 129.3, 128.4, 127.1, 126.2, 126.1, 126.0, 121.2, 111.0, 105.6 | null | [(151.7, None, None), (142.1, None, None), (132.0, None, None), (129.3, None, None), (128.4, None, None), (127.1, None, None), (126.2, None, None), (126.1, None, None), (126.0, None, None), (121.2, None, None), (111.0, None, None), (105.6, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.0c03853 | C(#N)n1c(-c2ccccc2Cl)nc2ccccc21 | 3 | 3 | [0.15133554 0.0881836 0.30570885 0.15791016] | [0.14912627 0.16767579 0.55618576 0.18232423] | 1H NMR | 400 MHz | CDCl3 | 7.76 (d, J = 4 Hz, 1H), 7.51-7.53 (m, 2H), 7.32-7.46 (m, 5H) | null | [('d', ['4Hz'], '1H', 7.76, 7.76), ('m', [], '2H', 7.53, 7.51), ('m', [], '5H', 7.46, 7.32)] | 8 | 8 | 8 |
10.1021_acs.orglett.0c03853 | C(#N)n1c(-c2ccccc2Cl)nc2ccccc21 | 3 | 3 | [0.15133554 0.0881836 0.30570885 0.15791016] | [0.14912627 0.16767579 0.55618576 0.18232423] | 13C NMR | 100 MHz | CDCl3 | 150.2, 141.8, 134.2, 133.8, 133.0, 132.4 , 130.7, 127.4, 126.6, 126.5, 126.1, 121.6, 111.1, 104.4 | null | [(150.2, None, None), (141.8, None, None), (134.2, None, None), (133.8, None, None), (133.0, None, None), (132.4, None, None), (130.7, None, None), (127.4, None, None), (126.6, None, None), (126.5, None, None), (126.1, None, None), (121.6, None, None), (111.1, None, None), (104.4, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.0c03853 | n1(C#N)c(-c2cccc(Cl)c2)nc2ccccc21 | 3 | 3 | [0.15105939 0.57617191 0.30929893 0.64570317] | [0.14898819 0.65507815 0.55673805 0.66992195] | 1H NMR | 400 MHz | CDCl3 | 8.16-8.17 (m, 1H), 8.04-8.06 (m, 1H), 7.85-7.88 (m, 1H), 7.66-7.68 (m, 1H), 7.57-7.60 (m, 1H), 7.48-7.55 (m, 3H) | null | [('m', [], '1H', 8.17, 8.16), ('m', [], '1H', 8.06, 8.04), ('m', [], '1H', 7.88, 7.85), ('m', [], '1H', 7.68, 7.66), ('m', [], '1H', 7.6, 7.57), ('m', [], '3H', 7.55, 7.48)] | 8 | 8 | 8 |
10.1021_acs.orglett.0c03853 | n1(C#N)c(-c2cccc(Cl)c2)nc2ccccc21 | 3 | 3 | [0.15105939 0.57617191 0.30929893 0.64570317] | [0.14898819 0.65507815 0.55673805 0.66992195] | 13C NMR | 100 MHz | CDCl3 | 150.1, 141.9, 135.6, 134.5, 132.0, 130.6, 128.8, 128.6, 126.5, 126.4, 126.1, 121.4, 111.1, 105.3 | null | [(150.1, None, None), (141.9, None, None), (135.6, None, None), (134.5, None, None), (132.0, None, None), (130.6, None, None), (128.8, None, None), (128.6, None, None), (126.5, None, None), (126.4, None, None), (126.1, None, None), (121.4, None, None), (111.1, None, None), (105.3, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.0c03853 | C(#N)n1c(-c2cccc(Br)c2)nc2ccccc21 | 3 | 4 | [0.15133554 0.84765632 0.32338307 0.91171881] | [0.14912627 0.09404297 0.55729039 0.10791017] | 1H NMR | 400 MHz | CDCl3 | 8.32 (s, 1H), 8.09 (d, J =8 Hz, 1H), 7.85 (d, J = 7.6 Hz, 1H), 7.72 (d, J =8 Hz, 1H), 7.66 (d, J = 6.8 Hz, 1H), 7.43-7.53 (m, 3H) | null | [('s', [], '1H', 8.32, 8.32), ('d', ['8Hz'], '1H', 8.09, 8.09), ('d', ['7.6Hz'], '1H', 7.85, 7.85), ('d', ['8Hz'], '1H', 7.72, 7.72), ('d', ['6.8Hz'], '1H', 7.66, 7.66), ('m', [], '3H', 7.53, 7.43)] | 8 | 8 | 8 |
10.1021_acs.orglett.0c03853 | C(#N)n1c(-c2cccc(Br)c2)nc2ccccc21 | 3 | 4 | [0.15133554 0.84765632 0.32338307 0.91171881] | [0.14912627 0.09404297 0.55729039 0.10791017] | 13C NMR | 100 MHz | CDCl3 | 149.9, 141.9, 135.0, 134.5, 131.5, 130.8, 129.0, 126.5, 126.5, 126.4, 123.5, 121.4, 111.1, 105.3 | null | [(149.9, None, None), (141.9, None, None), (135.0, None, None), (134.5, None, None), (131.5, None, None), (130.8, None, None), (129.0, None, None), (126.5, None, None), (126.5, None, None), (126.4, None, None), (123.5, None, None), (121.4, None, None), (111.1, None, None), (105.3, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.0c03853 | C(#N)n1c(-c2ccc(F)cc2)nc2ccccc21 | 5 | 5 | [0.15078323 0.23632814 0.33028706 0.28828126] | [0.1495405 0.30683594 0.55176719 0.32128906] | 19F NMR | 376 MHz | CDCl3 | -106.4 | null | [(-106.4, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.0c03853 | N#Cn1c(-c2ccc(Cl)cc2)nc2ccccc21 | 5 | 5 | [0.15078323 0.53320316 0.32807778 0.58476565] | [0.14912627 0.60312502 0.55839501 0.61796878] | 1H NMR | 400 MHz | CDCl3 | 8.12 (d, J = 8.8 Hz, 2H), 7.84-7.86 (m, 1H), 7.66-7.68 (m, 1H), 7.56 (d, J =8.8 Hz, 2H), 7.48-7.51 (m, 2H) | null | [('d', ['8.8Hz'], '2H', 8.12, 8.12), ('m', [], '1H', 7.86, 7.84), ('m', [], '1H', 7.68, 7.66), ('d', ['8.8Hz'], '2H', 7.56, 7.56), ('m', [], '2H', 7.51, 7.48)] | 8 | 6 | 8 |
10.1021_acs.orglett.0c03853 | N#Cn1c(-c2ccc(Cl)cc2)nc2ccccc21 | 5 | 5 | [0.15078323 0.53320316 0.32807778 0.58476565] | [0.14912627 0.60312502 0.55839501 0.61796878] | 13C NMR | 100 MHz | CDCl3 | 150.5, 142.0, 138.5, 134.5, 129.7, 129.6, 126.3, 126.3, 125.6, 121.3, 111.0, 105.5 | null | [(150.5, None, None), (142.0, None, None), (138.5, None, None), (134.5, None, None), (129.7, None, None), (129.6, None, None), (126.3, None, None), (126.3, None, None), (125.6, None, None), (121.3, None, None), (111.0, None, None), (105.5, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.0c03853 | C(#N)n1c(-c2ccc(Br)cc2)nc2ccccc21 | 5 | 5 | [0.15133554 0.77265629 0.30267108 0.81953129] | [0.14967859 0.83593757 0.55508113 0.85156257] | 1H NMR | 400 MHz | CDCl3 | 8.03 (d, J = 8.4 Hz, 2H), 7.83-7.85 (m, 1H), 7.71 (d, J = 8.4 Hz, 2H), 7.64-7.66 (m, 1H), 7.47-7.50 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 8.03, 8.03), ('m', [], '1H', 7.85, 7.83), ('d', ['8.4Hz'], '2H', 7.71, 7.71), ('m', [], '1H', 7.66, 7.64), ('m', [], '2H', 7.5, 7.47)] | 8 | 6 | 8 |
10.1021_acs.orglett.0c03853 | C(#N)n1c(-c2ccc(Br)cc2)nc2ccccc21 | 5 | 5 | [0.15133554 0.77265629 0.30267108 0.81953129] | [0.14967859 0.83593757 0.55508113 0.85156257] | 13C NMR | 100 MHz | CDCl3 | 150.6, 142.0, 134.5, 132.7,129.7, 126.9, 126.3, 126.0, 121.3, 111.0, 105.4 | null | [(150.6, None, None), (142.0, None, None), (134.5, None, None), (132.7, None, None), (129.7, None, None), (126.9, None, None), (126.3, None, None), (126.0, None, None), (121.3, None, None), (111.0, None, None), (105.4, None, None)] | 14 | 12 | 11 |
10.1021_acs.orglett.0c03853 | C(F)(F)(F)c1ccc(-c2nc3ccccc3n2C#N)cc1 | 6 | 6 | [0.15105939 0.17460939 0.32144995 0.21953126] | [0.14967859 0.23261719 0.55618576 0.24707033] | 1H NMR | 400 MHz | CDCl3 | 8.30 (d, J = 8.4 Hz, 2H), 7.88-7.90 (m, 1H), 7.86 (d, J = 8.4 Hz, 2H), 7.68-7.70 (m, 1H), 7.49-7.56 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 8.3, 8.3), ('m', [], '1H', 7.9, 7.88), ('d', ['8.4Hz'], '2H', 7.86, 7.86), ('m', [], '1H', 7.7, 7.68), ('m', [], '2H', 7.56, 7.49)] | 8 | 6 | 8 |
10.1021_acs.orglett.0c03853 | C(F)(F)(F)c1ccc(-c2nc3ccccc3n2C#N)cc1 | 6 | 6 | [0.15105939 0.17460939 0.32144995 0.21953126] | [0.14967859 0.23261719 0.55618576 0.24707033] | 19F NMR | 376 MHz | CDCl3 | -63.1 | null | [(-63.1, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.0c03853 | Cc1ccc(-c2nc3ccccc3n2C#N)c(C)c1 | 6 | 6 | [0.15105939 0.45625001 0.32338307 0.51250003] | [0.14926434 0.52890627 0.55673805 0.54375003] | 13C NMR | 100 MHz | DMSO-d6 | 152.4, 142.0, 141.8, 138.6, 133.9, 132.4, 130.6, 127.2, 126.3, 126.2, 123.8, 121.1, 111.7, 105.6, 21.5, 20.2 | null | [(152.4, None, None), (142.0, None, None), (141.8, None, None), (138.6, None, None), (133.9, None, None), (132.4, None, None), (130.6, None, None), (127.2, None, None), (126.3, None, None), (126.2, None, None), (123.8, None, None), (121.1, None, None), (111.7, None, None), (105.6, None, None), (21.5, None, None), (20.2... | 16 | 16 | 16 |
10.1021_acs.orglett.0c03853 | Cc1cc2nc(-c3ccccc3)n(C#N)c2cc1C | 8 | 8 | [0.15133554 0.09042969 0.31261285 0.13613282] | [0.14912627 0.14941407 0.55508113 0.16425782] | 1H NMR | 400 MHz | CDCl3 | 8.11-8.13 (m, 2H), 7.59 (s, 1H), 7.56-7.58 (m, 3H), 7.41 (s, 1H), 2.43 (s, 3H), 2.40 (s, 3H) | null | [('m', [], '2H', 8.13, 8.11), ('s', [], '1H', 7.59, 7.59), ('m', [], '3H', 7.58, 7.56), ('s', [], '1H', 7.41, 7.41), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 2.4, 2.4)] | 13 | 7 | 13 |
10.1021_acs.orglett.0c03853 | Cc1cc2nc(-c3ccccc3)n(C#N)c2cc1C | 8 | 8 | [0.15133554 0.09042969 0.31261285 0.13613282] | [0.14912627 0.14941407 0.55508113 0.16425782] | 13C NMR | 100 MHz | CDCl3 | 150.9, 140.5, 135.7, 135.3, 132.9, 131.6, 129.2, 128.2, 128.2, 128.2, 127.4, 121.3, 111.2, 105.9, 20.6, 20.3 | null | [(150.9, None, None), (140.5, None, None), (135.7, None, None), (135.3, None, None), (132.9, None, None), (131.6, None, None), (129.2, None, None), (128.2, None, None), (128.2, None, None), (128.2, None, None), (127.4, None, None), (121.3, None, None), (111.2, None, None), (105.9, None, None), (20.6, None, None), (20.3... | 16 | 14 | 16 |
10.1021_acs.orglett.0c03853 | C(#N)n1c(-c2ccccc2)nc2cc(Cl)c(Cl)cc21 | 8 | 8 | [0.15078323 0.31171876 0.31095588 0.36093752] | [0.14967859 0.37187503 0.55784273 0.38593751] | 1H NMR | 400 MHz | CDCl3 | 8.13-8.15 (m, 2H), 7.95 (s, 1H), 7.79 (s, 1H), 7.58-7.65 (m, 3H) | null | [('m', [], '2H', 8.15, 8.13), ('s', [], '1H', 7.95, 7.95), ('s', [], '1H', 7.79, 7.79), ('m', [], '3H', 7.65, 7.58)] | 7 | 5 | 7 |
10.1021_acs.orglett.0c03853 | c1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 8 | 8 | [0.15105939 0.53320316 0.27615977 0.60195318] | [0.14857395 0.61250004 0.54679634 0.62656256] | 1H NMR | 400 MHz | CDCl3 | 8.61 (d, J=7.6 Hz, 1H), 8.18 (d, J = 8.4 Hz, 1H), 7.93 (d, J = 8.0 Hz, 1H), 7.87 (d, J = 8.0 Hz, 1H), 7.67 (t, J = 8.0 Hz, 1H), 7.57 (t, J = 7.4 Hz, 1H), 7.48 (t, J = 7.6 Hz, 1H), 7.39 (t, J = 7.6 Hz, 1H), 5.67 (dd, J = 7.2, 4.4 Hz, 1H), 3.99-4.04 (m, 2H), 3.02-3.07 (m, 1H), 2.20-2.34 (m, 2H), 2.06-2.12 (m, 1H) | null | [('d', ['7.6Hz'], '1H', 8.61, 8.61), ('d', ['8.4Hz'], '1H', 8.18, 8.18), ('d', ['8.0Hz'], '1H', 7.93, 7.93), ('d', ['8.0Hz'], '1H', 7.87, 7.87), ('t', ['8.0Hz'], '1H', 7.67, 7.67), ('t', ['7.4Hz'], '1H', 7.57, 7.57), ('t', ['7.6Hz'], '1H', 7.48, 7.48), ('t', ['7.6Hz'], '1H', 7.39, 7.39), ('dd', ['7.2Hz', '4.4Hz'], '1H'... | 15 | 12 | 15 |
10.1021_acs.orglett.0c03853 | c1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 8 | 8 | [0.15105939 0.53320316 0.27615977 0.60195318] | [0.14857395 0.61250004 0.54679634 0.62656256] | 13C NMR | 100 MHz | CDCl3 | 148.4, 148.1, 144.4, 141.6, 131.6, 129.00, 128.4, 128.3, 125.6, 124.2, 123.3, 120.0, 118.8, 115.5, 77.0, 69.4, 28.1, 25.9 | null | [(148.4, None, None), (148.1, None, None), (144.4, None, None), (141.6, None, None), (131.6, None, None), (129.0, None, None), (128.4, None, None), (128.3, None, None), (125.6, None, None), (124.2, None, None), (123.3, None, None), (120.0, None, None), (118.8, None, None), (115.5, None, None), (77.0, None, None), (69.4... | 18 | 18 | 18 |
10.1021_acs.orglett.0c03853 | Cc1cccc2nc(C3CCCO3)n3c4ccccc4nc3c12 | 9 | 9 | [0.15078323 0.08955079 0.2573809 0.15654298] | [0.14857395 0.16767579 0.54237777 0.18232423] | 1H NMR | 400 MHz | CDCl3 | 8.22 (d, J = 8.4 Hz, 1H), 8.00 (d, J = 8.0 Hz, 1H), 7.75 (d, J = 8.0 Hz, 1H), 7.42-7.56 (m, 4H), 5.67-5.73 (m, 1H), 4.04-4.10 (m, 2H), 3.19 (s, 3H), 3.07-3.13 (m, 1H), 2.26-2.37 (m, 2H), 2.12-2.17 (m, 1H) | null | [('d', ['8.4Hz'], '1H', 8.22, 8.22), ('d', ['8.0Hz'], '1H', 8.0, 8.0), ('d', ['8.0Hz'], '1H', 7.75, 7.75), ('m', [], '4H', 7.56, 7.42), ('m', [], '1H', 5.73, 5.67), ('m', [], '2H', 4.1, 4.04), ('s', [], '3H', 3.19, 3.19), ('m', [], '1H', 3.13, 3.07), ('m', [], '2H', 2.37, 2.26), ('m', [], '1H', 2.17, 2.12)] | 17 | 12 | 17 |
10.1021_acs.orglett.0c03853 | Cc1cccc2nc(C3CCCO3)n3c4ccccc4nc3c12 | 9 | 9 | [0.15078323 0.08955079 0.2573809 0.15654298] | [0.14857395 0.16767579 0.54237777 0.18232423] | 13C NMR | 100 MHz | CDCl3 | 148.5, 148.0, 144.5, 142.7, 138.1, 130.4, 130.3, 127.9, 126.1, 125.2, 123.2, 120.3, 117.7, 115.3, 76.9, 69.3, 28.1, 25.9, 23.7 | null | [(148.5, None, None), (148.0, None, None), (144.5, None, None), (142.7, None, None), (138.1, None, None), (130.4, None, None), (130.3, None, None), (127.9, None, None), (126.1, None, None), (125.2, None, None), (123.2, None, None), (120.3, None, None), (117.7, None, None), (115.3, None, None), (76.9, None, None), (69.3... | 19 | 19 | 19 |
10.1021_acs.orglett.0c03853 | Cc1ccc2nc(C3CCCO3)n3c4ccccc4nc3c2c1 | 10 | 10 | [0.15105939 0.23476564 0.29825254 0.30781251] | [0.14912627 0.32539063 0.54569166 0.33984379] | 1H NMR | 400 MHz | CDCl3 | 8.53 (d, J = 4 Hz, 1H), 8.27 (d, J = 8.4 Hz, 1H), 7.99 (d, J = 8.8 Hz, 1H), 7.42-7.60 (m, 3H),5.70-5.73 (m, 1H), 4.02-4.13 (m, 2H), 3.20-3.23 (m, 1H), 2.74 (s, 3H), 2.17-2.37 (m, 4H) | null | [('d', ['4Hz'], '1H', 8.53, 8.53), ('d', ['8.4Hz'], '1H', 8.27, 8.27), ('d', ['8.8Hz'], '1H', 7.99, 7.99), ('m', [], '3H', 7.6, 7.42), ('m', [], '1H', 5.73, 5.7), ('m', [], '2H', 4.13, 4.02), ('m', [], '1H', 3.23, 3.2), ('s', [], '3H', 2.74, 2.74), ('m', [], '4H', 2.37, 2.17)] | 17 | 12 | 17 |
10.1021_acs.orglett.0c03853 | Cc1ccc2nc(C3CCCO3)n3c4ccccc4nc3c2c1 | 10 | 10 | [0.15105939 0.23476564 0.29825254 0.30781251] | [0.14912627 0.32539063 0.54569166 0.33984379] | 13C NMR | 100 MHz | CDCl3 | 148.5, 146.8, 144.4, 140.0, 136.8, 132.4, 128.9, 127.9, 125.6, 123.1, 121.9, 119.9, 118.6, 115.5, 77.1, 69.3, 27.9, 26.0, 17.7 | null | [(148.5, None, None), (146.8, None, None), (144.4, None, None), (140.0, None, None), (136.8, None, None), (132.4, None, None), (128.9, None, None), (127.9, None, None), (125.6, None, None), (123.1, None, None), (121.9, None, None), (119.9, None, None), (118.6, None, None), (115.5, None, None), (77.1, None, None), (69.3... | 19 | 19 | 19 |
10.1021_acs.orglett.0c03853 | Clc1ccc2nc(C3CCCO3)n3c4ccccc4nc3c2c1 | 10 | 10 | [0.15105939 0.55078129 0.2819591 0.62265631] | [0.14802163 0.63906251 0.54790096 0.65468751] | 1H NMR | 400 MHz | CDCl3 | 8.55 (d, J = 9.2 Hz, 1H), 8.28 (d, J = 8.0 Hz, 1H), 7.98 (d, J = 8.0 Hz, 1H), 7.79 (d, J = 7.6 Hz, 1H), 7.46-7.57 (m, 3H), 5.72 (dd, J = 7.2, 4.0 Hz, 1H), 4.03-4.12 (m, 2H), 3.24-3.30 (m, 1H), 2.33-2.41 (m, 2H), 2.16-2.19 (m, 1H) | null | [('d', ['9.2Hz'], '1H', 8.55, 8.55), ('d', ['8.0Hz'], '1H', 8.28, 8.28), ('d', ['8.0Hz'], '1H', 7.98, 7.98), ('d', ['7.6Hz'], '1H', 7.79, 7.79), ('m', [], '3H', 7.57, 7.46), ('dd', ['7.2Hz', '4.0Hz'], '1H', 5.72, 5.72), ('m', [], '2H', 4.12, 4.03), ('m', [], '1H', 3.3, 3.24), ('m', [], '2H', 2.41, 2.33), ('m', [], '1H'... | 14 | 11 | 14 |
10.1021_acs.orglett.0c03853 | Clc1ccc2nc(C3CCCO3)n3c4ccccc4nc3c2c1 | 10 | 10 | [0.15105939 0.55078129 0.2819591 0.62265631] | [0.14802163 0.63906251 0.54790096 0.65468751] | 13C NMR | 100 MHz | CDCl3 | 148.7, 147.4, 144.4, 138.2, 133.2, 131.9, 128.8, 128.4, 126.0, 123.8, 122.9, 120.3, 120.1, 115.7, 77.1, 69.5, 28.0, 26.0 | null | [(148.7, None, None), (147.4, None, None), (144.4, None, None), (138.2, None, None), (133.2, None, None), (131.9, None, None), (128.8, None, None), (128.4, None, None), (126.0, None, None), (123.8, None, None), (122.9, None, None), (120.3, None, None), (120.1, None, None), (115.7, None, None), (77.1, None, None), (69.5... | 18 | 18 | 18 |
10.1021_acs.orglett.0c03853 | CCc1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 11 | 11 | [0.15050707 0.72421881 0.31233668 0.79375003] | [0.14912627 0.80312501 0.546244 0.81875001] | 1H NMR | 400 MHz | CDCl3 | 8.57 (d, J = 8.0 Hz, 1H), 8.21 (d, J = 8.4 Hz, 1H), 7.98 (d, J = 9.2 Hz, 1H), 7.77 (s, 1H), 7.49-7.55 (m, 2H), 7.43 (t, J = 8.4 Hz, 1H), 5.72 (dd, J = 7.4, 4.5 Hz, 1H), 4.06-4.11 (m, 2H), 3.07-3.13 (m, 1H), 2.85 (q, J = 7.6 Hz, 2H), 2.24-2.42 (m, 2H), 2.12-2.19 (m, 1H), 1.36 (t, J = 7.6 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 8.57, 8.57), ('d', ['8.4Hz'], '1H', 8.21, 8.21), ('d', ['9.2Hz'], '1H', 7.98, 7.98), ('s', [], '1H', 7.77, 7.77), ('m', [], '2H', 7.55, 7.49), ('t', ['8.4Hz'], '1H', 7.43, 7.43), ('dd', ['7.4Hz', '4.5Hz'], '1H', 5.72, 5.72), ('m', [], '2H', 4.11, 4.06), ('m', [], '1H', 3.13, 3.07), ('q', ['7.6Hz... | 19 | 13 | 19 |
10.1021_acs.orglett.0c03853 | COc1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 12 | 12 | [0.15078323 0.22714844 0.33691491 0.29707032] | [0.14898819 0.30683594 0.54679634 0.32128906] | 1H NMR | 400 MHz | CDCl3 | 8.56 (d, J = 8 Hz, 1H), 8.19 (d, J = 8.4 Hz, 1H), 7.96 (d, J = 8 Hz, 1H), 7.53 (t, J = 8 Hz ,1H), 7.42 (t, J = 8 Hz, 1H), 7.36 (s, 1H), 7.25 (d, J = 8 Hz, 1H), 5.73 (t, J = 8 Hz, 1H), 4.10-4.13 (m, 2H), 3.96 (s, 3H), 3.02-3.05 (m, 1H), 2.15-2.42 (m, 3H) | null | [('d', ['8Hz'], '1H', 8.56, 8.56), ('d', ['8.4Hz'], '1H', 8.19, 8.19), ('d', ['8Hz'], '1H', 7.96, 7.96), ('t', ['8Hz'], '1H', 7.53, 7.53), ('t', ['8Hz'], '1H', 7.42, 7.42), ('s', [], '1H', 7.36, 7.36), ('d', ['8Hz'], '1H', 7.25, 7.25), ('t', ['8Hz'], '1H', 5.73, 5.73), ('m', [], '2H', 4.13, 4.1), ('s', [], '3H', 3.96, ... | 17 | 12 | 17 |
10.1021_acs.orglett.0c03853 | COc1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 12 | 12 | [0.15078323 0.22714844 0.33691491 0.29707032] | [0.14898819 0.30683594 0.54679634 0.32128906] | 13C NMR | 100 MHz | CDCl3 | 162.5, 149.1, 148.3, 144.48, 143.5, 128.7, 125.5, 125.4, 122.7, 119.6, 118.2, 115.2, 112.1, 109.4, 76.9, 69.4, 55.7, 28.2, 25.8 | null | [(162.5, None, None), (149.1, None, None), (148.3, None, None), (144.48, None, None), (143.5, None, None), (128.7, None, None), (125.5, None, None), (125.4, None, None), (122.7, None, None), (119.6, None, None), (118.2, None, None), (115.2, None, None), (112.1, None, None), (109.4, None, None), (76.9, None, None), (69.... | 19 | 19 | 19 |
10.1021_acs.orglett.0c03853 | Fc1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 12 | 12 | [0.15105939 0.55234377 0.30156646 0.62109375] | [0.14802163 0.63710939 0.54679634 0.65195318] | 1H NMR | 400 MHz | CDCl3 | 8.62 (t, J = 8 Hz, 1H), 8.20 (d, J = 8.2 Hz, 1H), 7.95 (d, J = 8.4 Hz, 1H), 7.51-7.58 (m, 2H), 7.43 (t, J = 8 Hz, 1H), 7.35 (t, J = 8 Hz, 1H), 5.66-5.69 (m, 1H), 4.05-4.11 (m, 2H), 3.05-3.09 (m, 1H), 2.14-2.40 (m, 3H) | null | [('t', ['8Hz'], '1H', 8.62, 8.62), ('d', ['8.2Hz'], '1H', 8.2, 8.2), ('d', ['8.4Hz'], '1H', 7.95, 7.95), ('m', [], '2H', 7.58, 7.51), ('t', ['8Hz'], '1H', 7.43, 7.43), ('t', ['8Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 5.69, 5.66), ('m', [], '2H', 4.11, 4.05), ('m', [], '1H', 3.09, 3.05), ('m', [], '3H', 2.4, 2.14)] | 14 | 11 | 14 |
10.1021_acs.orglett.0c03853 | Fc1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 12 | 12 | [0.15105939 0.55234377 0.30156646 0.62109375] | [0.14802163 0.63710939 0.54679634 0.65195318] | 19F NMR | 376 MHz | CDCl3 | -106.8 | null | [(-106.8, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.0c03853 | Clc1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 13 | 13 | [0.15105939 0.09038086 0.30129029 0.1560547 ] | [0.1481597 0.18203126 0.54679634 0.196875 ] | 1H NMR | 400 MHz | CDCl3 | 8.62 (d, J = 8.4 Hz, 1H), 8.27 (d, J = 8.4 Hz, 1H), 8.01 (d, J = 7.2 Hz, 1H), 7.96 (d, J = 2.0 Hz, 1H), 7.63 (dd, J = 8.4, 2.2 Hz, 1H), 7.58 (td, J = 7.6, 1.2 Hz, 1H), 7.49 (td, J = 7.6, 1.2 Hz, 1H), 5.75 (dd, J = 7.6, 4.4 Hz, 1H), 4.06-4.13 (m, 2H), 3.08-3.15 (m, 1H), 2.27-2.44 (m, 2H), 2.15-2.21 (m, 1H) | null | [('d', ['8.4Hz'], '1H', 8.62, 8.62), ('d', ['8.4Hz'], '1H', 8.27, 8.27), ('d', ['7.2Hz'], '1H', 8.01, 8.01), ('d', ['2.0Hz'], '1H', 7.96, 7.96), ('dd', ['8.4Hz', '2.2Hz'], '1H', 7.63, 7.63), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.58, 7.58), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.49, 7.49), ('dd', ['7.6Hz', '4.4Hz'], '1H', 5.75... | 14 | 11 | 14 |
10.1021_acs.orglett.0c03853 | Clc1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 13 | 13 | [0.15105939 0.09038086 0.30129029 0.1560547 ] | [0.1481597 0.18203126 0.54679634 0.196875 ] | 13C NMR | 100 MHz | CDCl3 | 149.5, 147.3, 144.3, 142.4, 137.4, 128.8, 127.9, 125.9, 125.4, 123.6, 120.0, 117.1, 115.6, 76.9, 69.5, 28.0, 25.9 | null | [(149.5, None, None), (147.3, None, None), (144.3, None, None), (142.4, None, None), (137.4, None, None), (128.8, None, None), (127.9, None, None), (125.9, None, None), (125.4, None, None), (123.6, None, None), (120.0, None, None), (117.1, None, None), (115.6, None, None), (76.9, None, None), (69.5, None, None), (28.0,... | 18 | 18 | 17 |
10.1021_acs.orglett.0c03853 | Brc1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 13 | 13 | [0.15105939 0.42890626 0.30349957 0.49453126] | [0.14912627 0.50664065 0.54734862 0.52070317] | 1H NMR | 400 MHz | CDCl3 | 8.46 (t, J = 8 Hz, 1H), 8.19 (d, J = 8 Hz, 1H), 8.07 (s, 1H), 7.94 (d, J = 8.4 Hz, 1H), 7.68-7.71 (m, 1H), 7.52 (t, J = 8 Hz, 1H), 7.43 (t, J = 8 Hz, 1H), 5.64-5.66 (m, 1H), 4.01-4.08 (m, 2H), 3.06 (d, J = 8.8 Hz, 1H), 2.23-2.26 (m, 2H), 2.02-2.17 (m, 1H) | null | [('t', ['8Hz'], '1H', 8.46, 8.46), ('d', ['8Hz'], '1H', 8.19, 8.19), ('s', [], '1H', 8.07, 8.07), ('d', ['8.4Hz'], '1H', 7.94, 7.94), ('m', [], '1H', 7.71, 7.68), ('t', ['8Hz'], '1H', 7.52, 7.52), ('t', ['8Hz'], '1H', 7.43, 7.43), ('m', [], '1H', 5.66, 5.64), ('m', [], '2H', 4.08, 4.01), ('d', ['8.8Hz'], '1H', 3.06, 3.... | 14 | 11 | 14 |
10.1021_acs.orglett.0c03853 | Brc1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 13 | 13 | [0.15105939 0.42890626 0.30349957 0.49453126] | [0.14912627 0.50664065 0.54734862 0.52070317] | 13C NMR | 100 MHz | CDCl3 | 148.7, 147.4, 144.4, 138.2, 133.2, 131.9, 128.8, 128.4, 126.0, 123.8, 122.9, 120.3, 120.1, 115.7, 77.1, 69.5, 28.0, 26.0 | null | [(148.7, None, None), (147.4, None, None), (144.4, None, None), (138.2, None, None), (133.2, None, None), (131.9, None, None), (128.8, None, None), (128.4, None, None), (126.0, None, None), (123.8, None, None), (122.9, None, None), (120.3, None, None), (120.1, None, None), (115.7, None, None), (77.1, None, None), (69.5... | 18 | 18 | 18 |
10.1021_acs.orglett.0c03853 | C(F)(F)(F)c1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 13 | 13 | [0.15105939 0.75156256 0.32117378 0.82031257] | [0.14802163 0.82968756 0.54679634 0.84531256] | 1H NMR | 400 MHz | CDCl3 | 8.78 (d, J = 8.4 Hz, 1H), 8.29 (d, J = 8.4 Hz, 1H), 8.24 (s, 1H), 8.03 (d, J = 8.0 Hz, 1H), 7.87 (d, J = 8.4 Hz, 1H), 7.59 (t, J = 7.2 Hz, 1H), 7.52 (t, J = 7.2 Hz, 1H), 5.75 (dd, J = 7.4, 4.2 Hz, 1H), 4.06-4.13 (m, 2H), 3.11-3.17 (m, 1H), 2.29-2.43 (m, 2H), 2.16-2.23 (m, 1H) | null | [('d', ['8.4Hz'], '1H', 8.78, 8.78), ('d', ['8.4Hz'], '1H', 8.29, 8.29), ('s', [], '1H', 8.24, 8.24), ('d', ['8.0Hz'], '1H', 8.03, 8.03), ('d', ['8.4Hz'], '1H', 7.87, 7.87), ('t', ['7.2Hz'], '1H', 7.59, 7.59), ('t', ['7.2Hz'], '1H', 7.52, 7.52), ('dd', ['7.4Hz', '4.2Hz'], '1H', 5.75, 5.75), ('m', [], '2H', 4.13, 4.06),... | 14 | 11 | 14 |
10.1021_acs.orglett.0c03853 | C(F)(F)(F)c1ccc2c(c1)nc(C1CCCO1)n1c3ccccc3nc21 | 13 | 13 | [0.15105939 0.75156256 0.32117378 0.82031257] | [0.14802163 0.82968756 0.54679634 0.84531256] | 19F NMR | 376 MHz | CDCl3 | -62.6 | null | [(-62.6, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.0c03853 | Cc1cc(C)c2nc(C3CCCO3)n3c4ccccc4nc3c2c1 | 14 | 14 | [0.15105939 0.60312502 0.30570885 0.68125006] | [0.14967859 0.69609378 0.54679634 0.71015629] | 1H NMR | 400 MHz | CDCl3 | 8.35 (s, 1H), 8.29 (d, J = 8.0 Hz, 1H), 8.01 (d, J = 8.4 Hz, 1H), 7.55 (t, J = 7.8 Hz, 1H), 7.44-7.48 (m, 2H), 5.75 (dd, J = 7.2, 4.2 Hz, 1H), 4.01-4.12 (m, 2H), 3.19-3.24 (m, 1H), 2.72 (s, 3H), 2.54 (s, 3H), 2.30-2.38 (m, 2H), 2.17-2.20 (m, 1H) | null | [('s', [], '1H', 8.35, 8.35), ('d', ['8.0Hz'], '1H', 8.29, 8.29), ('d', ['8.4Hz'], '1H', 8.01, 8.01), ('t', ['7.8Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 7.48, 7.44), ('dd', ['7.2Hz', '4.2Hz'], '1H', 5.75, 5.75), ('m', [], '2H', 4.12, 4.01), ('m', [], '1H', 3.24, 3.19), ('s', [], '3H', 2.72, 2.72), ('s', [], '3H', 2.54... | 19 | 12 | 19 |
10.1021_acs.orglett.0c03853 | Cc1cc(C)c2nc(C3CCCO3)n3c4ccccc4nc3c2c1 | 14 | 14 | [0.15105939 0.60312502 0.30570885 0.68125006] | [0.14967859 0.69609378 0.54679634 0.71015629] | 13C NMR | 100 MHz | CDCl3 | 148.4, 145.8, 144.4, 138.0, 138.0, 136.5, 133.8, 128.9, 125.4, 122.9, 121.4, 119.7, 118.3, 115.5,77.2, 69.2, 27.8, 25.9, 21.6, 17.5 | null | [(148.4, None, None), (145.8, None, None), (144.4, None, None), (138.0, None, None), (138.0, None, None), (136.5, None, None), (133.8, None, None), (128.9, None, None), (125.4, None, None), (122.9, None, None), (121.4, None, None), (119.7, None, None), (118.3, None, None), (115.5, None, None), (77.2, None, None), (69.2... | 20 | 20 | 20 |
10.1021_acs.orglett.0c03853 | Clc1ccc(Cl)c2c1nc(C1CCCO1)n1c3ccccc3nc21 | 15 | 15 | [0.15105939 0.1201172 0.28361607 0.20019533] | [0.14857395 0.21445313 0.54679634 0.22851564] | 1H NMR | 400 MHz | CDCl3 | 8.30 (d, J = 8.4 Hz, 1H), 8.10 (d, J = 8 Hz, 1H), 7.69 (d, J = 4 Hz, 1H), 7.54-7.60 (m, 2H), 7.50 (t, J = 8.8 Hz, 1H), 5.75 (t, J = 4 Hz, 1H), 4.06-4.12 (m, 2H), 3.22-3.29 (m, 1H), 2.37-2.39 (m, 1H) , 2.48 (s, 1H), 2.17 (s, 1H) | null | [('d', ['8.4Hz'], '1H', 8.3, 8.3), ('d', ['8Hz'], '1H', 8.1, 8.1), ('d', ['4Hz'], '1H', 7.69, 7.69), ('m', [], '2H', 7.6, 7.54), ('t', ['8.8Hz'], '1H', 7.5, 7.5), ('t', ['4Hz'], '1H', 5.75, 5.75), ('m', [], '2H', 4.12, 4.06), ('m', [], '1H', 3.29, 3.22), ('m', [], '1H', 2.39, 2.37), ('s', [], '1H', 2.48, 2.48), ('s', [... | 13 | 10 | 13 |
10.1021_acs.orglett.0c03853 | Clc1ccc(Cl)c2c1nc(C1CCCO1)n1c3ccccc3nc21 | 15 | 15 | [0.15105939 0.1201172 0.28361607 0.20019533] | [0.14857395 0.21445313 0.54679634 0.22851564] | 13C NMR | 100 MHz | CDCl3 | 148.2, 144.3, 143.2, 138.4, 130.9, 129.9, 129.3, 128.8, 126.5, 124.8, 123.3, 119.9, 117.1, 114.3, 75.9, 68.5, 26.9, 24.8 | null | [(148.2, None, None), (144.3, None, None), (143.2, None, None), (138.4, None, None), (130.9, None, None), (129.9, None, None), (129.3, None, None), (128.8, None, None), (126.5, None, None), (124.8, None, None), (123.3, None, None), (119.9, None, None), (117.1, None, None), (114.3, None, None), (75.9, None, None), (68.5... | 18 | 18 | 18 |
10.1021_acs.orglett.0c03853 | Clc1cc2nc3c4ccccc4nc(C4CCCO4)n3c2cc1Cl | 16 | 16 | [0.15050707 0.53164064 0.30957508 0.60351566] | [0.14802163 0.62187503 0.54679634 0.63593754] | 1H NMR | 400 MHz | CDCl3 | 8.64 (d, J = 8 Hz, 1H), 8.46 (s, 1H), 8.06 (s, 1H), 7.95 (d, J = 8 Hz, 1H), 7.80 (t, J = 8 Hz, 1H), 7.69 (t, J = 8 Hz, 1H), 5.58-5.61 (m, 1H), 4.07-4.15 (m, 1H), 3.96-4.02 (m, 1H), 3.23-3.28 (m, 1H), 2.18 (s, 3H) | null | [('d', ['8Hz'], '1H', 8.64, 8.64), ('s', [], '1H', 8.46, 8.46), ('s', [], '1H', 8.06, 8.06), ('d', ['8Hz'], '1H', 7.95, 7.95), ('t', ['8Hz'], '1H', 7.8, 7.8), ('t', ['8Hz'], '1H', 7.69, 7.69), ('m', [], '1H', 5.61, 5.58), ('m', [], '1H', 4.15, 4.07), ('m', [], '1H', 4.02, 3.96), ('m', [], '1H', 3.28, 3.23), ('s', [], '... | 13 | 10 | 13 |
10.1021_acs.orglett.0c03853 | Clc1cc2nc3c4ccccc4nc(C4CCCO4)n3c2cc1Cl | 16 | 16 | [0.15050707 0.53164064 0.30957508 0.60351566] | [0.14802163 0.62187503 0.54679634 0.63593754] | 13C NMR | 100 MHz | CDCl3 | 143.9, 143.2, 139.8, 138.0, 136.2, 133.0, 127.1, 123.2, 121.3, 120.3, 118.2, 115.3, 110.4,72.1,64.5, 18.8, 16.8 | null | [(143.9, None, None), (143.2, None, None), (139.8, None, None), (138.0, None, None), (136.2, None, None), (133.0, None, None), (127.1, None, None), (123.2, None, None), (121.3, None, None), (120.3, None, None), (118.2, None, None), (115.3, None, None), (110.4, None, None), (72.1, None, None), (64.5, None, None), (18.8,... | 18 | 18 | 17 |
10.1021_acs.orglett.0c03853 | c1ccc2c(c1)nc(C1COCCO1)n1c3ccccc3nc21 | 17 | 17 | [0.15078323 0.34726565 0.27726439 0.43007814] | [0.14857395 0.44218753 0.54790096 0.45703129] | 1H NMR | 400 MHz | CDCl3 | 8.71 (d, J = 8.0 Hz, 1H), 8.04 (d, J = 8.0 Hz, 1H), 7.96 (d, J = 8.0 Hz, 1H), 7.91 (d, J = 8.4 Hz, 1H), 7.78 (td, J = 7.2, 1.6 Hz, 1H), 7.69 (td, J = 7.8, 1.4 Hz, 1H), 7.59 (td, J = 7.2, 1.2 Hz, 1H), 7.51 (t, J = 7.8, 1.2 Hz, 1H), 5.36 (dd, J = 8.8, 2.8 Hz, 1H), 4.39-4.51 (m, 2H), 4.16-4.23 (m, 1H), 4.06-4.09 (m, 1H), ... | null | [('d', ['8.0Hz'], '1H', 8.71, 8.71), ('d', ['8.0Hz'], '1H', 8.04, 8.04), ('d', ['8.0Hz'], '1H', 7.96, 7.96), ('d', ['8.4Hz'], '1H', 7.91, 7.91), ('td', ['7.2Hz', '1.6Hz'], '1H', 7.78, 7.78), ('td', ['7.8Hz', '1.4Hz'], '1H', 7.69, 7.69), ('td', ['7.2Hz', '1.2Hz'], '1H', 7.59, 7.59), ('t', ['7.8Hz', '1.2Hz'], '1H', 7.51,... | 15 | 12 | 15 |
10.1021_acs.orglett.0c03853 | c1ccc2c(c1)nc(C1COCCO1)n1c3ccccc3nc21 | 17 | 17 | [0.15078323 0.34726565 0.27726439 0.43007814] | [0.14857395 0.44218753 0.54790096 0.45703129] | 13C NMR | 100 MHz | CDCl3 | 147.8, 146.1, 145.2, 144.2, 141.2, 131.7, 128.8, 128.4, 125.8, 124.2, 123.5, 120.2, 118.9, 114.6, 77.4, 68.28, 67.1, 66.4 | null | [(147.8, None, None), (146.1, None, None), (145.2, None, None), (144.2, None, None), (141.2, None, None), (131.7, None, None), (128.8, None, None), (128.4, None, None), (125.8, None, None), (124.2, None, None), (123.5, None, None), (120.2, None, None), (118.9, None, None), (114.6, None, None), (77.4, None, None), (68.2... | 18 | 18 | 18 |
10.1039_d1ob01690c | C1(C(C)(C)C)CCC(O)(c2ccc(N(C)C)cc2)CC1 | 2 | 2 | [0.09168504 0.14902344 0.21015757 0.22128907] | [0.22313707 0.14589844 0.90580395 0.23925783] | 1H NMR | 400 MHz | CD3COCD3 | 7.37 (d, J = 8.9 Hz, 2H), 6.71 (d, J = 8.9 Hz, 2H), 3.35 (s, 1H), 2.91 (s, 6H), 2.51-2.45 (m, 2H), 1.79-1.49 (m, 4H), 1.19-1.12 (m, 1H), 1.10-0.98 (m, 2H), 0.77 (s, 9H) | null | [('d', ['8.9Hz'], '2H', 7.37, 7.37), ('d', ['8.9Hz'], '2H', 6.71, 6.71), ('s', [], '1H', 3.35, 3.35), ('s', [], '6H', 2.91, 2.91), ('m', [], '2H', 2.51, 2.45), ('m', [], '4H', 1.79, 1.49), ('m', [], '1H', 1.19, 1.12), ('m', [], '2H', 1.1, 0.98), ('s', [], '9H', 0.77, 0.77)] | 29 | 8 | 29 |
10.1039_d1ob01690c | CN(C)c1ccc(C2(O)CCC(C)CC2)cc1 | 2 | 2 | [0.09610359 0.33632814 0.18916943 0.40703128] | [0.08616185 0.44921879 0.91022256 0.50234376] | 1H NMR | 400 MHz | CD3COCD3 | 7.35 (d, J = 8.9 Hz, 2H), 6.69 (d, J = 8.9 Hz, 2H), 3.34 (s, 1H), 2.89 (s, 6H), 1.82-1.67 (m, 4H), 1.61-1.48 (m, 4H), 1.48-1.35 (m, 1H), 0.94 (d, J = 6.2 Hz, 3H) | null | [('d', ['8.9Hz'], '2H', 7.35, 7.35), ('d', ['8.9Hz'], '2H', 6.69, 6.69), ('s', [], '1H', 3.34, 3.34), ('s', [], '6H', 2.89, 2.89), ('m', [], '4H', 1.82, 1.67), ('m', [], '4H', 1.61, 1.48), ('m', [], '1H', 1.48, 1.35), ('d', ['6.2Hz'], '3H', 0.94, 0.94)] | 23 | 8 | 23 |
10.1021_ja1000642 | Cc1ccc(C(=CB2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1 | 5 | 5 | [0.38694856 0.29238283 0.61358986 0.39472657] | [0.14151261 0.39921878 0.85792021 0.56406252] | 1H NMR | not_known | CDCl3 | 1.40 (s, 12H), 2.37 (s, 3H), 6.32 (d, J = 6.8 Hz, 2H), 6.48 (s, 1H), 6.59 (br s, 2H), 7.01 (d, J = 8.0 Hz, 2H), 7.12 (dd, J = 8.0,6.8 Hz, 2H), 7.16 (d, J = 7.6 Hz, 2H), 7.34 (d, J = 7.6 Hz, 2H) | null | [('s', [], '12H', 1.4, 1.4), ('s', [], '3H', 2.37, 2.37), ('d', ['6.8Hz'], '2H', 6.32, 6.32), ('s', [], '1H', 6.48, 6.48), ('brs', [], '2H', 6.59, 6.59), ('d', ['8.0Hz'], '2H', 7.01, 7.01), ('dd', ['8.0Hz', '6.8Hz'], '2H', 7.12, 7.12), ('d', ['7.6Hz'], '2H', 7.16, 7.16), ('d', ['7.6Hz'], '2H', 7.34, 7.34)] | 28 | 9 | 28 |
10.1021_ja1000642 | Cc1ccc(C(=CB2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1 | 5 | 5 | [0.38694856 0.29238283 0.61358986 0.39472657] | [0.14151261 0.39921878 0.85792021 0.56406252] | 13C NMR | not_known | CDCl3 | 21.6, 25.4, 84.9, 106.0, 117.7, 120.5, 127.3, 128.1, 129.5, 136.9, 137.6, 142.0, 142.1 | null | [(21.6, None, None), (25.4, None, None), (84.9, None, None), (106.0, None, None), (117.7, None, None), (120.5, None, None), (127.3, None, None), (128.1, None, None), (129.5, None, None), (136.9, None, None), (137.6, None, None), (142.0, None, None), (142.1, None, None)] | 25 | 15 | 13 |
10.1021_ja1000642 | Cc1ccc(C(=CB2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1 | 5 | 5 | [0.38694856 0.29238283 0.61358986 0.39472657] | [0.14151261 0.39921878 0.85792021 0.56406252] | 11B NMR | not_known | CDCl3 | 31.2 | null | [(31.2, None, None)] | 2 | 2 | 1 |
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