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_d1qo00040c | Cc1nc2ccc(Br)cc2n2cccc12 | 3 | 3 | [0.44627415 0.57734379 0.55011022 0.63671875] | [0.14802163 0.68203126 0.85057205 0.78671881] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 1.9 Hz, 1H), 7.90-7.85 (m, 1H), 7.79 (d, J = 8.6 Hz, 1H), 7.55 (dd, J = 8.6, 2.0 Hz, 1H), 6.98-6.87 (m, 2H), 2.75 (s, 3H) | null | [('d', ['1.9Hz'], '1H', 8.0, 8.0), ('m', [], '1H', 7.9, 7.85), ('d', ['8.6Hz'], '1H', 7.79, 7.79), ('dd', ['8.6Hz', '2.0Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 6.98, 6.87), ('s', [], '3H', 2.75, 2.75)] | 9 | 7 | 9 |
10.1039_d1qo00040c | Cc1nc2ccc(Br)cc2n2cccc12 | 3 | 3 | [0.44627415 0.57734379 0.55011022 0.63671875] | [0.14802163 0.68203126 0.85057205 0.78671881] | 13C NMR | 100 MHz | CDCl3 | 154.1, 134.9, 130.7, 128.3, 128.2, 126.2, 120.0, 116.8, 114.4, 114.1, 107.1, 22.0 | null | [(154.1, None, None), (134.9, None, None), (130.7, None, None), (128.3, None, None), (128.2, None, None), (126.2, None, None), (120.0, None, None), (116.8, None, None), (114.4, None, None), (114.1, None, None), (107.1, None, None), (22.0, None, None)] | 12 | 12 | 12 |
10.1039_d1qo00040c | C(#N)c1ccc2nc(C)c3cccn3c2c1 | 3 | 3 | [0.44572186 0.80937503 0.55066256 0.86875006] | [0.14802163 0.89609381 0.55231953 0.90859376] | 1H NMR | 400 MHz | CDCl3 | 8.13 (d, J = 1.4 Hz, 1H), 8.01-7.89 (m, 2H), 7.67 (dd, J = 8.3, 1.4 Hz, 1H), 7.06-6.90 (m, 2H), 2.78 (s, 3H) | null | [('d', ['1.4Hz'], '1H', 8.13, 8.13), ('m', [], '2H', 8.01, 7.89), ('dd', ['8.3Hz', '1.4Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.06, 6.9), ('s', [], '3H', 2.78, 2.78)] | 9 | 7 | 9 |
10.1039_d1qo00040c | C(#N)c1ccc2nc(C)c3cccn3c2c1 | 3 | 3 | [0.44572186 0.80937503 0.55066256 0.86875006] | [0.14802163 0.89609381 0.55231953 0.90859376] | 13C NMR | 100 MHz | CDCl3 | 156.9, 138.9, 130.2, 128.0, 127.5, 126.3, 118.5, 118.1, 115.3, 114.7, 109.7, 108.3, 22.1 | null | [(156.9, None, None), (138.9, None, None), (130.2, None, None), (128.0, None, None), (127.5, None, None), (126.3, None, None), (118.5, None, None), (118.1, None, None), (115.3, None, None), (114.7, None, None), (109.7, None, None), (108.3, None, None), (22.1, None, None)] | 13 | 13 | 13 |
10.1039_d1qo00040c | Cc1ccc2c(c1)nc(C)c1cccn12 | 4 | 4 | [0.45897751 0.21796876 0.53740686 0.29296877] | [0.1474693 0.32968752 0.84891508 0.41796879] | 1H NMR | 400 MHz | CDCl3 | 7.91 (s, 1H), 7.76 (d, J = 7.9 Hz, 2H), 7.34 (d, J = 8.4 Hz, 1H), 6.96-6.83 (m, 2H), 2.77 (s, 3H), 2.54 (s, 3H) | null | [('s', [], '1H', 7.91, 7.91), ('d', ['7.9Hz'], '2H', 7.76, 7.76), ('d', ['8.4Hz'], '1H', 7.34, 7.34), ('m', [], '2H', 6.96, 6.83), ('s', [], '3H', 2.77, 2.77), ('s', [], '3H', 2.54, 2.54)] | 12 | 8 | 12 |
10.1039_d1qo00040c | Cc1ccc2c(c1)nc(C)c1cccn12 | 4 | 4 | [0.45897751 0.21796876 0.53740686 0.29296877] | [0.1474693 0.32968752 0.84891508 0.41796879] | 13C NMR | 100 MHz | CDCl3 | 153.5, 135.9, 134.8, 129.2, 128.0, 126.2, 125.2, 114.0, 113.3, 113.2, 106.2, 21.9, 21.1 | null | [(153.5, None, None), (135.9, None, None), (134.8, None, None), (129.2, None, None), (128.0, None, None), (126.2, None, None), (125.2, None, None), (114.0, None, None), (113.3, None, None), (113.2, None, None), (106.2, None, None), (21.9, None, None), (21.1, None, None)] | 13 | 13 | 13 |
10.1039_d1qo00040c | C(C)(C)(C)c1ccc2c(c1)nc(C)c1cccn12 | 4 | 4 | [0.45897751 0.45078127 0.53740686 0.52265629] | [0.14967859 0.5621094 0.85001971 0.6667969 ] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 2.0 Hz, 1H), 7.91 (s, 1H), 7.79 (d, J = 8.6 Hz, 1H), 7.57 (dd, J = 8.6, 2.0 Hz, 1H), 6.95-6.83 (m, 2H), 2.77 (s, 3H), 1.46 (s, 9H) | null | [('d', ['2.0Hz'], '1H', 7.98, 7.98), ('s', [], '1H', 7.91, 7.91), ('d', ['8.6Hz'], '1H', 7.79, 7.79), ('dd', ['8.6Hz', '2.0Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 6.95, 6.83), ('s', [], '3H', 2.77, 2.77), ('s', [], '9H', 1.46, 1.46)] | 18 | 8 | 18 |
10.1039_d1qo00040c | C(C)(C)(C)c1ccc2c(c1)nc(C)c1cccn12 | 4 | 4 | [0.45897751 0.45078127 0.53740686 0.52265629] | [0.14967859 0.5621094 0.85001971 0.6667969 ] | 13C NMR | 100 MHz | CDCl3 | 153.5, 148.4, 135.7, 126.3, 125.8, 125.1, 124.5, 114.0, 113.3, 113.2, 106.2, 34.7, 31.5, 22.0 | null | [(153.5, None, None), (148.4, None, None), (135.7, None, None), (126.3, None, None), (125.8, None, None), (125.1, None, None), (124.5, None, None), (114.0, None, None), (113.3, None, None), (113.2, None, None), (106.2, None, None), (34.7, None, None), (31.5, None, None), (22.0, None, None)] | 16 | 14 | 14 |
10.1039_d1qo00040c | Cc1nc2cc(F)ccc2n2cccc12 | 4 | 4 | [0.45897751 0.69179689 0.53740686 0.7675782 ] | [0.14843587 0.78515632 0.5120002 0.79765628] | 1H NMR | 400 MHz | CDCl3 | 7.89 (s, 1H), 7.80 (dd, J = 9.0, 5.1 Hz, 1H), 7.62 (dd, J = 9.6, 2.7 Hz, 1H), 7.23 (dd, J = 8.6, 2.7 Hz, 1H), 6.99-6.82 (m, 2H), 2.76 (s, 3H) | null | [('s', [], '1H', 7.89, 7.89), ('dd', ['9.0Hz', '5.1Hz'], '1H', 7.8, 7.8), ('dd', ['9.6Hz', '2.7Hz'], '1H', 7.62, 7.62), ('dd', ['8.6Hz', '2.7Hz'], '1H', 7.23, 7.23), ('m', [], '2H', 6.99, 6.82), ('s', [], '3H', 2.76, 2.76)] | 9 | 7 | 9 |
10.1039_d1qo00040c | Cc1nc2cc(F)ccc2n2cccc12 | 4 | 4 | [0.45897751 0.69179689 0.53740686 0.7675782 ] | [0.14843587 0.78515632 0.5120002 0.79765628] | 13C NMR | 100 MHz | CDCl3 | 159.8 (d, J = 241.8 Hz), 154.9, 137.1 (d, J = 11.5 Hz), 126.1, 124.0, 114.7, 114.6, 114.5, 114.4, 113.6, 106.9, 21.9 | null | [(159.8, 'd', 241.8), (154.9, None, None), (137.1, 'd', 11.5), (126.1, None, None), (124.0, None, None), (114.7, None, None), (114.6, None, None), (114.5, None, None), (114.4, None, None), (113.6, None, None), (106.9, None, None), (21.9, None, None)] | 12 | 12 | 12 |
10.1039_d1qo00040c | Cc1nc2cc(F)ccc2n2cccc12 | 4 | 4 | [0.45897751 0.69179689 0.53740686 0.7675782 ] | [0.14843587 0.78515632 0.5120002 0.79765628] | 19F NMR | 376 MHz | CDCl3 | -116.78 | null | [(-116.78, None, None)] | 1 | 1 | 1 |
10.1039_d1qo00040c | Cc1nc2cc(Cl)ccc2n2cccc12 | 5 | 5 | [0.45842517 0.08984376 0.53685458 0.17187502] | [0.14802163 0.20078125 0.84891508 0.28828126] | 1H NMR | 400 MHz | CDCl3 | 7.99-7.88 (m, 2H), 7.78 (d, J = 8.7 Hz, 1H), 7.48 (dd, J = 8.7, 1.8 Hz, 1H), 7.02-6.89 (m, 2H), 2.80 (s, 3H) | null | [('m', [], '2H', 7.99, 7.88), ('d', ['8.7Hz'], '1H', 7.78, 7.78), ('dd', ['8.7Hz', '1.8Hz'], '1H', 7.48, 7.48), ('m', [], '2H', 7.02, 6.89), ('s', [], '3H', 2.8, 2.8)] | 9 | 7 | 9 |
10.1039_d1qo00040c | Cc1nc2cc(Cl)ccc2n2cccc12 | 5 | 5 | [0.45842517 0.08984376 0.53685458 0.17187502] | [0.14802163 0.20078125 0.84891508 0.28828126] | 13C NMR | 100 MHz | CDCl3 | 154.8, 136.9, 130.2, 128.7, 126.8, 126.1, 125.9, 114.7, 114.5, 113.8, 107.1, 21.9 | null | [(154.8, None, None), (136.9, None, None), (130.2, None, None), (128.7, None, None), (126.8, None, None), (126.1, None, None), (125.9, None, None), (114.7, None, None), (114.5, None, None), (113.8, None, None), (107.1, None, None), (21.9, None, None)] | 12 | 12 | 12 |
10.1039_d1qo00040c | Cc1nc2cc(I)ccc2n2cccc12 | 5 | 5 | [0.45897751 0.3121094 0.53740686 0.39414065] | [0.14802163 0.40468751 0.50095381 0.41718751] | 1H NMR | 400 MHz | CDCl3 | 8.31 (s, 1H), 7.90 (s, 1H), 7.77 (d, J = 8.6 Hz, 1H), 7.58 (d, J = 8.6 Hz, 1H), 7.01-6.87 (m, 2H), 2.76 (s, 3H) | null | [('s', [], '1H', 8.31, 8.31), ('s', [], '1H', 7.9, 7.9), ('d', ['8.6Hz'], '1H', 7.77, 7.77), ('d', ['8.6Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.01, 6.87), ('s', [], '3H', 2.76, 2.76)] | 9 | 7 | 9 |
10.1039_d1qo00040c | Cc1nc2cc(I)ccc2n2cccc12 | 5 | 5 | [0.45897751 0.3121094 0.53740686 0.39414065] | [0.14802163 0.40468751 0.50095381 0.41718751] | 13C NMR | 100 MHz | CDCl3 | 154.6, 137.9, 137.2, 135.3, 126.9, 126.1, 115.2, 114.5, 113.9, 107.1, 88.0, 21.9 | null | [(154.6, None, None), (137.9, None, None), (137.2, None, None), (135.3, None, None), (126.9, None, None), (126.1, None, None), (115.2, None, None), (114.5, None, None), (113.9, None, None), (107.1, None, None), (88.0, None, None), (21.9, None, None)] | 12 | 12 | 12 |
10.1039_d1qo00040c | C(=O)(OC)c1ccc2c(c1)nc(C)c1cccn12 | 5 | 5 | [0.45842517 0.5339844 0.53740686 0.60898443] | [0.1474693 0.62734376 0.60534217 0.63984379] | 1H NMR | 400 MHz | CDCl3 | 8.61 (d, J = 1.5 Hz, 1H), 8.18-8.11 (m, 1H), 7.96-7.91 (m, 1H), 7.83 (d, J = 8.6 Hz, 1H), 6.96-6.87 (m, 2H), 3.99 (s, 3H), 2.75 (s, 3H) | null | [('d', ['1.5Hz'], '1H', 8.61, 8.61), ('m', [], '1H', 8.18, 8.11), ('m', [], '1H', 7.96, 7.91), ('d', ['8.6Hz'], '1H', 7.83, 7.83), ('m', [], '2H', 6.96, 6.87), ('s', [], '3H', 3.99, 3.99), ('s', [], '3H', 2.75, 2.75)] | 12 | 8 | 12 |
10.1039_d1qo00040c | C(=O)(OC)c1ccc2c(c1)nc(C)c1cccn12 | 5 | 5 | [0.45842517 0.5339844 0.53740686 0.60898443] | [0.1474693 0.62734376 0.60534217 0.63984379] | 13C NMR | 100 MHz | CDCl3 | 166.4, 154.6, 135.5, 131.3, 130.4, 127.8, 126.7, 126.4, 114.8, 114.4, 113.6, 107.3, 52.2, 21.9 | null | [(166.4, None, None), (154.6, None, None), (135.5, None, None), (131.3, None, None), (130.4, None, None), (127.8, None, None), (126.7, None, None), (126.4, None, None), (114.8, None, None), (114.4, None, None), (113.6, None, None), (107.3, None, None), (52.2, None, None), (21.9, None, None)] | 14 | 14 | 14 |
10.1039_d1qo00040c | O(c1ccc2c(c1)nc(C)c1cccn12)S(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.45897751 0.77656254 0.53740686 0.85000001] | [0.14705507 0.86796878 0.6771437 0.88046881] | 1H NMR | 400 MHz | CDCl3 | 7.90-7.86 (m, 1H), 7.78 (dd, J = 8.6, 4.6 Hz, 3H), 7.48 (d, J = 2.5 Hz, 1H), 7.31 (dd, J = 17.0, 7.2 Hz, 3H), 6.96-6.87 (m, 2H), 2.72 (s, 3H), 2.47 (s, 3H) | null | [('m', [], '1H', 7.9, 7.86), ('dd', ['8.6Hz', '4.6Hz'], '3H', 7.78, 7.78), ('d', ['2.5Hz'], '1H', 7.48, 7.48), ('dd', ['17.0Hz', '7.2Hz'], '3H', 7.31, 7.31), ('m', [], '2H', 6.96, 6.87), ('s', [], '3H', 2.72, 2.72), ('s', [], '3H', 2.47, 2.47)] | 16 | 10 | 16 |
10.1039_d1qo00040c | O(c1ccc2c(c1)nc(C)c1cccn12)S(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.45897751 0.77656254 0.53740686 0.85000001] | [0.14705507 0.86796878 0.6771437 0.88046881] | 13C NMR | 100 MHz | CDCl3 | 154.9, 146.4, 145.5, 136.5, 132.3, 129.9, 128.5, 126.1, 126.1, 122.2, 121.4, 114.7, 114.6, 114.0, 107.2, 21.9, 21.7 | null | [(154.9, None, None), (146.4, None, None), (145.5, None, None), (136.5, None, None), (132.3, None, None), (129.9, None, None), (128.5, None, None), (126.1, None, None), (126.1, None, None), (122.2, None, None), (121.4, None, None), (114.7, None, None), (114.6, None, None), (114.0, None, None), (107.2, None, None), (21.... | 19 | 17 | 17 |
10.1039_d1qo00040c | C(F)(F)(F)c1ccc2c(c1)nc(C)c1cccn12 | 6 | 6 | [0.45842517 0.21015626 0.53685458 0.28671877] | [0.14802163 0.30273439 0.59760972 0.31562501] | 1H NMR | 400 MHz | CDCl3 | 8.22 (s, 1H), 8.01-7.88 (m, 2H), 7.78-7.64 (m, 1H), 7.03-6.89 (m, 2H), 2.77 (s, 3H) | null | [('s', [], '1H', 8.22, 8.22), ('m', [], '2H', 8.01, 7.88), ('m', [], '1H', 7.78, 7.64), ('m', [], '2H', 7.03, 6.89), ('s', [], '3H', 2.77, 2.77)] | 9 | 7 | 9 |
10.1039_d1qo00040c | C(F)(F)(F)c1ccc2c(c1)nc(C)c1cccn12 | 6 | 6 | [0.45842517 0.21015626 0.53685458 0.28671877] | [0.14802163 0.30273439 0.59760972 0.31562501] | 13C NMR | 100 MHz | CDCl3 | 155.1, 135.6, 129.3, 127.2 (q, J = 32.9 Hz), 126.8 (q, J = 3.9 Hz), 126.3, 124.0 (q, J = 270.3 Hz), 123.2 (q, J = 3.4 Hz), 114.8, 114.4, 114.2, 107.5, 21.9 | null | [(155.1, None, None), (135.6, None, None), (129.3, None, None), (127.2, 'q', 32.9), (126.8, 'q', 3.9), (126.3, None, None), (124.0, 'q', 270.3), (123.2, 'q', 3.4), (114.8, None, None), (114.4, None, None), (114.2, None, None), (107.5, None, None), (21.9, None, None)] | 13 | 13 | 13 |
10.1039_d1qo00040c | C(F)(F)(F)c1ccc2c(c1)nc(C)c1cccn12 | 6 | 6 | [0.45842517 0.21015626 0.53685458 0.28671877] | [0.14802163 0.30273439 0.59760972 0.31562501] | 19F NMR | 376 MHz | CDCl3 | -61.97 | null | [(-61.97, None, None)] | 3 | 1 | 1 |
10.1039_d1qo00040c | Cc1cc2nc(C)c3cccn3c2cc1Cl | 6 | 6 | [0.44793112 0.46015626 0.54900559 0.53203128] | [0.1474693 0.57109378 0.84836274 0.65859376] | 1H NMR | 400 MHz | CDCl3 | 7.82 (s, 2H), 7.78 (s, 1H), 6.91 (d, J = 3.9 Hz, 1H), 6.90-6.82 (m, 1H), 2.74 (s, 3H), 2.52 (s, 3H) | null | [('s', [], '2H', 7.82, 7.82), ('s', [], '1H', 7.78, 7.78), ('d', ['3.9Hz'], '1H', 6.91, 6.91), ('m', [], '1H', 6.9, 6.82), ('s', [], '3H', 2.74, 2.74), ('s', [], '3H', 2.52, 2.52)] | 11 | 7 | 11 |
10.1039_d1qo00040c | Cc1cc2nc(C)c3cccn3c2cc1Cl | 6 | 6 | [0.44793112 0.46015626 0.54900559 0.53203128] | [0.1474693 0.57109378 0.84836274 0.65859376] | 13C NMR | 100 MHz | CDCl3 | 153.8, 134.6, 132.9, 132.6, 130.7, 126.1, 126.0, 114.2, 113.9, 113.7, 106.7, 21.9, 19.8 | null | [(153.8, None, None), (134.6, None, None), (132.9, None, None), (132.6, None, None), (130.7, None, None), (126.1, None, None), (126.0, None, None), (114.2, None, None), (113.9, None, None), (113.7, None, None), (106.7, None, None), (21.9, None, None), (19.8, None, None)] | 13 | 13 | 13 |
10.1039_d1qo00040c | Cc1nc2cc(Cl)c(Cl)cc2n2cccc12 | 6 | 6 | [0.44793112 0.69140632 0.54900559 0.76328131] | [0.14802163 0.80312501 0.84836274 0.89062507] | 1H NMR | 400 MHz | CDCl3 | 7.97 (s, 1H), 7.87 (s, 1H), 7.82-7.79 (m, 1H), 6.93 (d, J = 3.8 Hz, 1H), 6.92-6.87 (m, 1H), 2.72 (s, 3H) | null | [('s', [], '1H', 7.97, 7.97), ('s', [], '1H', 7.87, 7.87), ('m', [], '1H', 7.82, 7.79), ('d', ['3.8Hz'], '1H', 6.93, 6.93), ('m', [], '1H', 6.92, 6.87), ('s', [], '3H', 2.72, 2.72)] | 8 | 6 | 8 |
10.1039_d1qo00040c | Cc1nc2cc(Cl)c(Cl)cc2n2cccc12 | 6 | 6 | [0.44793112 0.69140632 0.54900559 0.76328131] | [0.14802163 0.80312501 0.84836274 0.89062507] | 13C NMR | 100 MHz | CDCl3 | 155.0, 135.4, 130.3, 130.2, 128.6, 126.7, 126.0, 115.1, 114.7, 114.3, 107.6, 21.9 | null | [(155.0, None, None), (135.4, None, None), (130.3, None, None), (130.2, None, None), (128.6, None, None), (126.7, None, None), (126.0, None, None), (115.1, None, None), (114.7, None, None), (114.3, None, None), (107.6, None, None), (21.9, None, None)] | 12 | 12 | 12 |
10.1039_d1qo00040c | Cc1nc2cccc(C)c2n2cccc12 | 7 | 7 | [0.44572186 0.08710938 0.55121485 0.14550782] | [0.14857395 0.18203126 0.84836274 0.28750001] | 1H NMR | 400 MHz | CDCl3 | 8.35 (d, J = 2.1 Hz, 1H), 7.87 (d, J = 7.6 Hz, 1H), 7.40-7.32 (m, 2H), 6.99 (d, J = 3.9 Hz, 1H), 6.90 (t, J = 3.4 Hz, 1H), 2.99 (s, 3H), 2.79 (s, 3H) | null | [('d', ['2.1Hz'], '1H', 8.35, 8.35), ('d', ['7.6Hz'], '1H', 7.87, 7.87), ('m', [], '2H', 7.4, 7.32), ('d', ['3.9Hz'], '1H', 6.99, 6.99), ('t', ['3.4Hz'], '1H', 6.9, 6.9), ('s', [], '3H', 2.99, 2.99), ('s', [], '3H', 2.79, 2.79)] | 12 | 8 | 12 |
10.1039_d1qo00040c | Cc1nc2cccc(C)c2n2cccc12 | 7 | 7 | [0.44572186 0.08710938 0.55121485 0.14550782] | [0.14857395 0.18203126 0.84836274 0.28750001] | 13C NMR | 100 MHz | CDCl3 | 153.1, 137.1, 130.6, 127.6, 127.5, 125.3, 124.6, 120.2, 113.0, 106.4, 23.8, 21.6 | null | [(153.1, None, None), (137.1, None, None), (130.6, None, None), (127.6, None, None), (127.5, None, None), (125.3, None, None), (124.6, None, None), (120.2, None, None), (113.0, None, None), (106.4, None, None), (23.8, None, None), (21.6, None, None)] | 13 | 13 | 12 |
10.1039_d1qo00040c | O(C)c1cccc2nc(C)c3cccn3c12 | 7 | 7 | [0.44130329 0.30996095 0.55508113 0.36894534] | [0.1474693 0.38671879 0.53298835 0.39921878] | 1H NMR | 400 MHz | CDCl3 | 8.74 (d, J = 3.6 Hz, 1H), 7.62-7.54 (m, 1H), 7.36 (t, J = 8.1 Hz, 1H), 7.09-7.00 (m, 1H), 6.95 (d, J = 4.0 Hz, 1H), 6.88-6.78 (m, 1H), 4.09 (s, 3H), 2.76 (s, 3H) | null | [('d', ['3.6Hz'], '1H', 8.74, 8.74), ('m', [], '1H', 7.62, 7.54), ('t', ['8.1Hz'], '1H', 7.36, 7.36), ('m', [], '1H', 7.09, 7.0), ('d', ['4.0Hz'], '1H', 6.95, 6.95), ('m', [], '1H', 6.88, 6.78), ('s', [], '3H', 4.09, 4.09), ('s', [], '3H', 2.76, 2.76)] | 12 | 8 | 12 |
10.1039_d1qo00040c | O(C)c1cccc2nc(C)c3cccn3c12 | 7 | 7 | [0.44130329 0.30996095 0.55508113 0.36894534] | [0.1474693 0.38671879 0.53298835 0.39921878] | 13C NMR | 100 MHz | CDCl3 | 153.8, 149.8, 138.1, 126.7, 124.2, 122.0, 121.3, 118.7, 112.4, 108.6, 105.9, 56.1, 21.8 | null | [(153.8, None, None), (149.8, None, None), (138.1, None, None), (126.7, None, None), (124.2, None, None), (122.0, None, None), (121.3, None, None), (118.7, None, None), (112.4, None, None), (108.6, None, None), (105.9, None, None), (56.1, None, None), (21.8, None, None)] | 13 | 13 | 13 |
10.1039_d1qo00040c | Cc1cccc2c1nc(C)c1cccn12 | 7 | 7 | [0.45732054 0.53164064 0.5379592 0.59492192] | [0.14802163 0.62656256 0.84946742 0.73281251] | 1H NMR | 400 MHz | CDCl3 | 7.90 (s, 1H), 7.70 (d, J = 8.0 Hz, 1H), 7.38 (t, J = 7.7 Hz, 1H), 7.32 (d, J = 7.3 Hz, 1H), 6.88 (dt, J = 6.5, 3.7 Hz, 2H), 2.81 (d, J = 14.0 Hz, 6H) | null | [('s', [], '1H', 7.9, 7.9), ('d', ['8.0Hz'], '1H', 7.7, 7.7), ('t', ['7.7Hz'], '1H', 7.38, 7.38), ('d', ['7.3Hz'], '1H', 7.32, 7.32), ('dt', ['6.5Hz', '3.7Hz'], '2H', 6.88, 6.88), ('d', ['14.0Hz'], '6H', 2.81, 2.81)] | 12 | 8 | 12 |
10.1039_d1qo00040c | Cc1cccc2c1nc(C)c1cccn12 | 7 | 7 | [0.45732054 0.53164064 0.5379592 0.59492192] | [0.14802163 0.62656256 0.84946742 0.73281251] | 13C NMR | 100 MHz | CDCl3 | 152.0, 137.9, 134.7, 127.2, 126.3, 126.2, 126.1, 114.0, 113.3, 111.4, 105.7, 22.2, 18.1 | null | [(152.0, None, None), (137.9, None, None), (134.7, None, None), (127.2, None, None), (126.3, None, None), (126.2, None, None), (126.1, None, None), (114.0, None, None), (113.3, None, None), (111.4, None, None), (105.7, None, None), (22.2, None, None), (18.1, None, None)] | 13 | 13 | 13 |
10.1039_d1qo00040c | Cc1cc(C)n2c1c(C)nc1ccccc12 | 7 | 7 | [0.44572186 0.75859378 0.55066256 0.82656251] | [0.14857395 0.86875006 0.84725811 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.23-8.15 (m, 1H), 7.91-7.83 (m, 1H), 7.43-7.35 (m, 2H), 6.41 (s, 1H), 2.91 (s, 3H), 2.83 (s, 3H), 2.62 (s, 3H) | null | [('m', [], '1H', 8.23, 8.15), ('m', [], '1H', 7.91, 7.83), ('m', [], '2H', 7.43, 7.35), ('s', [], '1H', 6.41, 6.41), ('s', [], '3H', 2.91, 2.91), ('s', [], '3H', 2.83, 2.83), ('s', [], '3H', 2.62, 2.62)] | 14 | 8 | 14 |
10.1039_d1qo00040c | Cc1cc(C)n2c1c(C)nc1ccccc12 | 7 | 7 | [0.44572186 0.75859378 0.55066256 0.82656251] | [0.14857395 0.86875006 0.84725811 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 154.0, 137.1, 130.0, 128.8, 127.3, 125.5, 124.3, 124.2, 118.2, 117.3, 115.0, 24.4, 17.6, 14.5 | null | [(154.0, None, None), (137.1, None, None), (130.0, None, None), (128.8, None, None), (127.3, None, None), (125.5, None, None), (124.3, None, None), (124.2, None, None), (118.2, None, None), (117.3, None, None), (115.0, None, None), (24.4, None, None), (17.6, None, None), (14.5, None, None)] | 14 | 14 | 14 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1cc1ccccc12 | 8 | 8 | [0.44627415 0.16660157 0.55011022 0.24316408] | [0.1474693 0.27421876 0.84891508 0.38046877] | 1H NMR | 400 MHz | CDCl3 | 8.55-8.43 (m, 2H), 8.00 (d, J = 8.0 Hz, 2H), 7.60 (dt, J = 14.6, 7.9 Hz, 2H), 7.47 (q, J = 7.7 Hz, 2H), 7.19 (s, 1H), 2.85 (s, 3H) | null | [('m', [], '2H', 8.55, 8.43), ('d', ['8.0Hz'], '2H', 8.0, 8.0), ('dt', ['14.6Hz', '7.9Hz'], '2H', 7.6, 7.6), ('q', ['7.7Hz'], '2H', 7.47, 7.47), ('s', [], '1H', 7.19, 7.19), ('s', [], '3H', 2.85, 2.85)] | 12 | 10 | 12 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1cc1ccccc12 | 8 | 8 | [0.44627415 0.16660157 0.55011022 0.24316408] | [0.1474693 0.27421876 0.84891508 0.38046877] | 13C NMR | 100 MHz | CDCl3 | 155.3, 135.9, 133.0, 130.3, 129.8, 129.6, 129.1, 127.8, 124.2, 124.0, 122.7, 122.6, 114.6, 114.5, 100.0, 22.3 | null | [(155.3, None, None), (135.9, None, None), (133.0, None, None), (130.3, None, None), (129.8, None, None), (129.6, None, None), (129.1, None, None), (127.8, None, None), (124.2, None, None), (124.0, None, None), (122.7, None, None), (122.6, None, None), (114.6, None, None), (114.5, None, None), (100.0, None, None), (22.... | 16 | 16 | 16 |
10.1039_d1qo00040c | Cc1ccc2nc(C)c3cc4ccccc4n3c2c1 | 8 | 8 | [0.44627415 0.40468751 0.54955793 0.47890626] | [0.14912627 0.51562504 0.84946742 0.63828131] | 1H NMR | 400 MHz | CDCl3 | 8.50 (d, J = 8.6 Hz, 1H), 8.32 (s, 1H), 8.00 (d, J = 7.9 Hz, 1H), 7.90 (d, J = 8.0 Hz, 1H), 7.59 (t, J = 7.7 Hz, 1H), 7.49 (t, J = 7.4 Hz, 1H), 7.28 (d, J = 8.4 Hz, 1H), 7.19 (s, 1H), 2.85 (s, 3H), 2.66 (s, 3H) | null | [('d', ['8.6Hz'], '1H', 8.5, 8.5), ('s', [], '1H', 8.32, 8.32), ('d', ['7.9Hz'], '1H', 8.0, 8.0), ('d', ['8.0Hz'], '1H', 7.9, 7.9), ('t', ['7.7Hz'], '1H', 7.59, 7.59), ('t', ['7.4Hz'], '1H', 7.49, 7.49), ('d', ['8.4Hz'], '1H', 7.28, 7.28), ('s', [], '1H', 7.19, 7.19), ('s', [], '3H', 2.85, 2.85), ('s', [], '3H', 2.66, ... | 14 | 10 | 14 |
10.1039_d1qo00040c | Cc1ccc2nc(C)c3cc4ccccc4n3c2c1 | 8 | 8 | [0.44627415 0.40468751 0.54955793 0.47890626] | [0.14912627 0.51562504 0.84946742 0.63828131] | 13C NMR | 100 MHz | CDCl3 | 154.1, 138.1, 133.8, 132.9, 130.1, 129.9, 129.2, 129.1, 125.0, 123.9, 122.6, 122.5, 114.9, 114.6, 99.7, 22.2, 22.1 | null | [(154.1, None, None), (138.1, None, None), (133.8, None, None), (132.9, None, None), (130.1, None, None), (129.9, None, None), (129.2, None, None), (129.1, None, None), (125.0, None, None), (123.9, None, None), (122.6, None, None), (122.5, None, None), (114.9, None, None), (114.6, None, None), (99.7, None, None), (22.2... | 17 | 17 | 17 |
10.1039_d1qo00040c | Cc1nc2ccc(F)cc2n2c1cc1ccccc12 | 8 | 8 | [0.44572186 0.67421876 0.54955793 0.75468753] | [0.14857395 0.78437504 0.84946742 0.90937504] | 1H NMR | 400 MHz | CDCl3 | 8.29 (d, J = 8.6 Hz, 1H), 8.08 (dd, J = 10.4, 2.5 Hz, 1H), 7.99-7.89 (m, 2H), 7.56 (t, J = 7.7 Hz, 1H), 7.48 (t, J = 7.5 Hz, 1H), 7.18-7.10 (m, 2H), 2.79 (s, 3H) | null | [('d', ['8.6Hz'], '1H', 8.29, 8.29), ('dd', ['10.4Hz', '2.5Hz'], '1H', 8.08, 8.08), ('m', [], '2H', 7.99, 7.89), ('t', ['7.7Hz'], '1H', 7.56, 7.56), ('t', ['7.5Hz'], '1H', 7.48, 7.48), ('m', [], '2H', 7.18, 7.1), ('s', [], '3H', 2.79, 2.79)] | 11 | 9 | 11 |
10.1039_d1qo00040c | Cc1nc2ccc(F)cc2n2c1cc1ccccc12 | 8 | 8 | [0.44572186 0.67421876 0.54955793 0.75468753] | [0.14857395 0.78437504 0.84946742 0.90937504] | 13C NMR | 100 MHz | CDCl3 | 161.5 (d, J = 245.3 Hz), 154.3, 132.8, 132.4, 130.9 (d, J = 9.8 Hz), 130.7 (d, J = 11.6 Hz), 129.3, 129.2, 124.5, 122.9, 122.7, 114.1, 111.2 (d, J = 22.6 Hz), 101.9 (d, J = 28.3 Hz), 100.4, 22.1 | null | [(161.5, 'd', 245.3), (154.3, None, None), (132.8, None, None), (132.4, None, None), (130.9, 'd', 9.8), (130.7, 'd', 11.6), (129.3, None, None), (129.2, None, None), (124.5, None, None), (122.9, None, None), (122.7, None, None), (114.1, None, None), (111.2, 'd', 22.6), (101.9, 'd', 28.3), (100.4, None, None), (22.1, No... | 16 | 16 | 16 |
10.1039_d1qo00040c | Cc1nc2ccc(F)cc2n2c1cc1ccccc12 | 8 | 8 | [0.44572186 0.67421876 0.54955793 0.75468753] | [0.14857395 0.78437504 0.84946742 0.90937504] | 19F NMR | 376 MHz | CDCl3 | -110.54 | null | [(-110.54, None, None)] | 1 | 1 | 1 |
10.1039_d1qo00040c | Cc1nc2ccc(Cl)cc2n2c1cc1ccccc12 | 9 | 9 | [0.44627415 0.12753907 0.55011022 0.20800783] | [0.14802163 0.2419922 0.84836274 0.35644535] | 1H NMR | 400 MHz | CDCl3 | 8.42 (s, 1H), 8.40-8.32 (m, 1H), 7.98 (d, J = 8.0 Hz, 1H), 7.88 (d, J = 8.5 Hz, 1H), 7.60 (t, J = 7.7 Hz, 1H), 7.49 (t, J = 7.5 Hz, 1H), 7.40 (d, J = 8.5 Hz, 1H), 7.19 (s, 1H), 2.82 (s, 3H) | null | [('s', [], '1H', 8.42, 8.42), ('m', [], '1H', 8.4, 8.32), ('d', ['8.0Hz'], '1H', 7.98, 7.98), ('d', ['8.5Hz'], '1H', 7.88, 7.88), ('t', ['7.7Hz'], '1H', 7.6, 7.6), ('t', ['7.5Hz'], '1H', 7.49, 7.49), ('d', ['8.5Hz'], '1H', 7.4, 7.4), ('s', [], '1H', 7.19, 7.19), ('s', [], '3H', 2.82, 2.82)] | 11 | 9 | 11 |
10.1039_d1qo00040c | Cc1nc2ccc(Cl)cc2n2c1cc1ccccc12 | 9 | 9 | [0.44627415 0.12753907 0.55011022 0.20800783] | [0.14802163 0.2419922 0.84836274 0.35644535] | 13C NMR | 100 MHz | CDCl3 | 155.4, 134.4, 133.1, 132.8, 130.7, 130.4, 129.4, 129.1, 124.6, 124.2, 123.0, 122.8, 114.6, 114.3, 100.6, 22.2 | null | [(155.4, None, None), (134.4, None, None), (133.1, None, None), (132.8, None, None), (130.7, None, None), (130.4, None, None), (129.4, None, None), (129.1, None, None), (124.6, None, None), (124.2, None, None), (123.0, None, None), (122.8, None, None), (114.6, None, None), (114.3, None, None), (100.6, None, None), (22.... | 16 | 16 | 16 |
10.1039_d1qo00040c | Cc1ccc2cc3c(C)nc4ccccc4n3c2c1 | 9 | 9 | [0.43357079 0.38085941 0.56170895 0.45664065] | [0.14912627 0.49375002 0.84946742 0.62656256] | 1H NMR | 400 MHz | CDCl3 | 8.49 (d, J = 8.3 Hz, 1H), 8.26 (s, 1H), 7.98 (d, J = 7.9 Hz, 1H), 7.87 (d, J = 8.2 Hz, 1H), 7.65-7.57 (m, 1H), 7.44 (t, J = 7.6 Hz, 1H), 7.31 (d, J = 10.7 Hz, 1H), 7.15 (s, 1H), 2.83 (s, 3H), 2.70 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.49, 8.49), ('s', [], '1H', 8.26, 8.26), ('d', ['7.9Hz'], '1H', 7.98, 7.98), ('d', ['8.2Hz'], '1H', 7.87, 7.87), ('m', [], '1H', 7.65, 7.57), ('t', ['7.6Hz'], '1H', 7.44, 7.44), ('d', ['10.7Hz'], '1H', 7.31, 7.31), ('s', [], '1H', 7.15, 7.15), ('s', [], '3H', 2.83, 2.83), ('s', [], '3H', 2.7, 2... | 14 | 10 | 14 |
10.1039_d1qo00040c | Cc1ccc2cc3c(C)nc4ccccc4n3c2c1 | 9 | 9 | [0.43357079 0.38085941 0.56170895 0.45664065] | [0.14912627 0.49375002 0.84946742 0.62656256] | 13C NMR | 100 MHz | CDCl3 | 155.3, 135.8, 134.5, 133.5, 130.4, 129.5, 129.4, 127.6, 127.0, 124.6, 123.9, 122.2, 114.6, 114.3, 100.1, 22.6, 22.2 | null | [(155.3, None, None), (135.8, None, None), (134.5, None, None), (133.5, None, None), (130.4, None, None), (129.5, None, None), (129.4, None, None), (127.6, None, None), (127.0, None, None), (124.6, None, None), (123.9, None, None), (122.2, None, None), (114.6, None, None), (114.3, None, None), (100.1, None, None), (22.... | 17 | 17 | 17 |
10.1039_d1qo00040c | O(Cc1ccccc1)c1cccc2c1cc1c(C)nc3ccccc3n12 | 9 | 9 | [0.44572186 0.65703128 0.55011022 0.73671876] | [0.1474693 0.78476568 0.84836274 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.41 (d, J = 8.3 Hz, 1H), 8.04-7.93 (m, 2H), 7.64-7.53 (m, 3H), 7.54-7.38 (m, 5H), 7.34 (s, 1H), 6.86 (d, J = 7.8 Hz, 1H), 5.33 (s, 2H), 2.82 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.41, 8.41), ('m', [], '2H', 8.04, 7.93), ('m', [], '3H', 7.64, 7.53), ('m', [], '5H', 7.54, 7.38), ('s', [], '1H', 7.34, 7.34), ('d', ['7.8Hz'], '1H', 6.86, 6.86), ('s', [], '2H', 5.33, 5.33), ('s', [], '3H', 2.82, 2.82)] | 18 | 13 | 18 |
10.1039_d1qo00040c | O(Cc1ccccc1)c1cccc2c1cc1c(C)nc3ccccc3n12 | 9 | 9 | [0.44572186 0.65703128 0.55011022 0.73671876] | [0.1474693 0.78476568 0.84836274 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 155.4, 153.5, 137.0, 136.1, 134.1, 130.2, 129.4, 128.8, 128.6, 128.1, 127.5, 125.1, 124.1, 120.9, 114.7, 107.7, 102.8, 97.7, 70.1, 22.3 | null | [(155.4, None, None), (153.5, None, None), (137.0, None, None), (136.1, None, None), (134.1, None, None), (130.2, None, None), (129.4, None, None), (128.8, None, None), (128.6, None, None), (128.1, None, None), (127.5, None, None), (125.1, None, None), (124.1, None, None), (120.9, None, None), (114.7, None, None), (107... | 23 | 21 | 20 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1cc1c(F)cccc12 | 10 | 10 | [0.44572186 0.09438477 0.55066256 0.17519533] | [0.14857395 0.21914064 0.84946742 0.36054688] | 1H NMR | 400 MHz | CDCl3 | 8.45-8.36 (m, 1H), 8.17 (d, J = 8.6 Hz, 1H), 8.03-7.93 (m, 1H), 7.60 (t, J = 7.6 Hz, 1H), 7.46 (q, J = 7.7 Hz, 2H), 7.23 (s, 1H), 7.18-7.05 (m, 1H), 2.83 (s, 3H) | null | [('m', [], '1H', 8.45, 8.36), ('d', ['8.6Hz'], '1H', 8.17, 8.17), ('m', [], '1H', 8.03, 7.93), ('t', ['7.6Hz'], '1H', 7.6, 7.6), ('q', ['7.7Hz'], '2H', 7.46, 7.46), ('s', [], '1H', 7.23, 7.23), ('m', [], '1H', 7.18, 7.05), ('s', [], '3H', 2.83, 2.83)] | 11 | 9 | 11 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1cc1c(F)cccc12 | 10 | 10 | [0.44572186 0.09438477 0.55066256 0.17519533] | [0.14857395 0.21914064 0.84946742 0.36054688] | 13C NMR | 100 MHz | CDCl3 | 157.1 (d, J = 248.6 Hz), 155.2, 135.9, 134.9 (d, J = 9.7 Hz), 129.8, 129.6, 127.9, 124.6 (d, J = 7.5 Hz), 124.5, 118.9 (d, J = 23.0 Hz), 114.6, 110.6 (d, J = 3.9 Hz), 106.9 (d, J = 18.1 Hz), 95.7, 22.2 | null | [(157.1, 'd', 248.6), (155.2, None, None), (135.9, None, None), (134.9, 'd', 9.7), (129.8, None, None), (129.6, None, None), (127.9, None, None), (124.6, 'd', 7.5), (124.5, None, None), (118.9, 'd', 23.0), (114.6, None, None), (110.6, 'd', 3.9), (106.9, 'd', 18.1), (95.7, None, None), (22.2, None, None)] | 16 | 16 | 15 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1cc1c(F)cccc12 | 10 | 10 | [0.44572186 0.09438477 0.55066256 0.17519533] | [0.14857395 0.21914064 0.84946742 0.36054688] | 19F NMR | 376 MHz | CDCl3 | -119.41 | null | [(-119.41, None, None)] | 1 | 1 | 1 |
10.1039_d1qo00040c | O(C)c1ccc2c(c1)cc1c(C)nc3ccccc3n12 | 10 | 10 | [0.43412313 0.39140628 0.56115661 0.47031252] | [0.14802163 0.51484379 0.84836274 0.63984379] | 1H NMR | 400 MHz | CDCl3 | 8.36 (d, J = 8.3 Hz, 1H), 8.29 (d, J = 9.3 Hz, 1H), 7.98 (d, J = 7.9 Hz, 1H), 7.57 (t, J = 7.8 Hz, 1H), 7.43 (t, J = 7.6 Hz, 1H), 7.30 (d, J = 2.4 Hz, 1H), 7.19 (dd, J = 9.3, 2.5 Hz, 1H), 7.05 (s, 1H), 3.97 (s, 3H), 2.81 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.36, 8.36), ('d', ['9.3Hz'], '1H', 8.29, 8.29), ('d', ['7.9Hz'], '1H', 7.98, 7.98), ('t', ['7.8Hz'], '1H', 7.57, 7.57), ('t', ['7.6Hz'], '1H', 7.43, 7.43), ('d', ['2.4Hz'], '1H', 7.3, 7.3), ('dd', ['9.3Hz', '2.5Hz'], '1H', 7.19, 7.19), ('s', [], '1H', 7.05, 7.05), ('s', [], '3H', 3.97, 3.97), (... | 14 | 10 | 14 |
10.1039_d1qo00040c | O(C)c1ccc2c(c1)cc1c(C)nc3ccccc3n12 | 10 | 10 | [0.43412313 0.39140628 0.56115661 0.47031252] | [0.14802163 0.51484379 0.84836274 0.63984379] | 13C NMR | 100 MHz | CDCl3 | 155.7, 154.6, 135.6, 130.2, 130.1, 130.0, 129.5, 128.3, 127.7, 123.8, 115.4, 114.2, 102.4, 99.5, 55.6, 22.2 | null | [(155.7, None, None), (154.6, None, None), (135.6, None, None), (130.2, None, None), (130.1, None, None), (130.0, None, None), (129.5, None, None), (128.3, None, None), (127.7, None, None), (123.8, None, None), (115.4, None, None), (114.2, None, None), (102.4, None, None), (99.5, None, None), (55.6, None, None), (22.2,... | 17 | 17 | 16 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1cc1cc(Cl)ccc12 | 10 | 10 | [0.4385417 0.66914067 0.55673805 0.74726567] | [0.14802163 0.79414067 0.84946742 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.42 (dd, J = 12.3, 8.8 Hz, 2H), 8.06 (d, J = 7.9 Hz, 1H), 7.96 (s, 1H), 7.65 (t, J = 7.7 Hz, 1H), 7.57-7.46 (m, 2H), 7.16 (s, 1H), 2.88 (s, 3H) | null | [('dd', ['12.3Hz', '8.8Hz'], '2H', 8.42, 8.42), ('d', ['7.9Hz'], '1H', 8.06, 8.06), ('s', [], '1H', 7.96, 7.96), ('t', ['7.7Hz'], '1H', 7.65, 7.65), ('m', [], '2H', 7.57, 7.46), ('s', [], '1H', 7.16, 7.16), ('s', [], '3H', 2.88, 2.88)] | 11 | 9 | 11 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1cc1cc(Cl)ccc12 | 10 | 10 | [0.4385417 0.66914067 0.55673805 0.74726567] | [0.14802163 0.79414067 0.84946742 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 155.0, 135.7, 131.3, 130.7, 130.1, 129.8, 129.8, 128.4, 128.3, 124.5, 124.4, 121.7, 115.6, 114.4, 99.4, 22.2 | null | [(155.0, None, None), (135.7, None, None), (131.3, None, None), (130.7, None, None), (130.1, None, None), (129.8, None, None), (129.8, None, None), (128.4, None, None), (128.3, None, None), (124.5, None, None), (124.4, None, None), (121.7, None, None), (115.6, None, None), (114.4, None, None), (99.4, None, None), (22.2... | 16 | 16 | 16 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1cc1cc(Br)ccc12 | 11 | 11 | [0.44019867 0.09511719 0.55618576 0.17226564] | [0.14857395 0.22304689 0.84836274 0.33789066] | 1H NMR | 400 MHz | CDCl3 | 8.32 (d, J = 8.3 Hz, 1H), 8.29 (s, 1H), 8.15 (d, J = 9.0 Hz, 1H), 7.99 (d, J = 7.9 Hz, 1H), 7.75 (d, J = 9.0 Hz, 1H), 7.60 (t, J = 7.7 Hz, 1H), 7.47 (t, J = 7.6 Hz, 1H), 7.02 (s, 1H), 2.81 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.32, 8.32), ('s', [], '1H', 8.29, 8.29), ('d', ['9.0Hz'], '1H', 8.15, 8.15), ('d', ['7.9Hz'], '1H', 7.99, 7.99), ('d', ['9.0Hz'], '1H', 7.75, 7.75), ('t', ['7.7Hz'], '1H', 7.6, 7.6), ('t', ['7.6Hz'], '1H', 7.47, 7.47), ('s', [], '1H', 7.02, 7.02), ('s', [], '3H', 2.81, 2.81)] | 11 | 9 | 11 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1cc1cc(Br)ccc12 | 11 | 11 | [0.44019867 0.09511719 0.55618576 0.17226564] | [0.14857395 0.22304689 0.84836274 0.33789066] | 13C NMR | 100 MHz | CDCl3 | 155.0, 135.8, 132.3, 131.9, 131.4, 131.2, 130.1, 129.8, 128.0, 124.4, 116.1, 114.5, 98.8, 86.7, 22.3 | null | [(155.0, None, None), (135.8, None, None), (132.3, None, None), (131.9, None, None), (131.4, None, None), (131.2, None, None), (130.1, None, None), (129.8, None, None), (128.0, None, None), (124.4, None, None), (116.1, None, None), (114.5, None, None), (98.8, None, None), (86.7, None, None), (22.3, None, None)] | 16 | 16 | 15 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1c(C)c1ccccc12 | 11 | 11 | [0.44572186 0.36289065 0.55066256 0.42968754] | [0.14802163 0.47578129 0.84836274 0.58984379] | 1H NMR | 400 MHz | CDCl3 | 8.43-8.35 (m, 2H), 7.92 (dd, J = 13.7, 7.5 Hz, 2H), 7.54 (q, J = 9.8, 9.2 Hz, 2H), 7.47 (t, J = 7.5 Hz, 1H), 7.38 (t, J = 7.6 Hz, 1H), 2.95 (s, 3H), 2.83 (s, 3H) | null | [('m', [], '2H', 8.43, 8.35), ('dd', ['13.7Hz', '7.5Hz'], '2H', 7.92, 7.92), ('q', ['9.8Hz', '9.2Hz'], '2H', 7.54, 7.54), ('t', ['7.5Hz'], '1H', 7.47, 7.47), ('t', ['7.6Hz'], '1H', 7.38, 7.38), ('s', [], '3H', 2.95, 2.95), ('s', [], '3H', 2.83, 2.83)] | 14 | 10 | 14 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1c(C)c1ccccc12 | 11 | 11 | [0.44572186 0.36289065 0.55066256 0.42968754] | [0.14802163 0.47578129 0.84836274 0.58984379] | 13C NMR | 100 MHz | CDCl3 | 155.9, 135.4, 131.8, 130.5, 129.9, 129.1, 127.6, 126.7, 124.5, 123.6, 121.9, 120.5, 114.4, 114.3, 109.7, 25.6, 11.2 | null | [(155.9, None, None), (135.4, None, None), (131.8, None, None), (130.5, None, None), (129.9, None, None), (129.1, None, None), (127.6, None, None), (126.7, None, None), (124.5, None, None), (123.6, None, None), (121.9, None, None), (120.5, None, None), (114.4, None, None), (114.3, None, None), (109.7, None, None), (25.... | 17 | 17 | 17 |
10.1039_d1qo00040c | c1(-c2c3ccccc3n3c2c(C)nc2ccccc23)ccccc1 | 11 | 11 | [0.44572186 0.61562501 0.55066256 0.69375001] | [0.14857395 0.72734378 0.84891508 0.84296879] | 1H NMR | 400 MHz | CDCl3 | 8.58-8.46 (m, 2H), 7.98 (d, J = 7.9 Hz, 1H), 7.70 (d, J = 8.1 Hz, 1H), 7.66-7.50 (m, 7H), 7.44 (q, J = 7.4 Hz, 2H), 2.43 (s, 3H) | null | [('m', [], '2H', 8.58, 8.46), ('d', ['7.9Hz'], '1H', 7.98, 7.98), ('d', ['8.1Hz'], '1H', 7.7, 7.7), ('m', [], '7H', 7.66, 7.5), ('q', ['7.4Hz'], '2H', 7.44, 7.44), ('s', [], '3H', 2.43, 2.43)] | 16 | 12 | 16 |
10.1039_d1qo00040c | c1(-c2c3ccccc3n3c2c(C)nc2ccccc23)ccccc1 | 11 | 11 | [0.44572186 0.61562501 0.55066256 0.69375001] | [0.14857395 0.72734378 0.84891508 0.84296879] | 13C NMR | 100 MHz | CDCl3 | 155.8, 135.7, 134.8, 131.7, 131.5, 130.3, 130.2, 129.3, 128.1, 127.7, 125.9, 124.7, 124.0, 122.6, 121.7, 116.4, 114.6, 114.3, 25.3 | null | [(155.8, None, None), (135.7, None, None), (134.8, None, None), (131.7, None, None), (131.5, None, None), (130.3, None, None), (130.2, None, None), (129.3, None, None), (128.1, None, None), (127.7, None, None), (125.9, None, None), (124.7, None, None), (124.0, None, None), (122.6, None, None), (121.7, None, None), (116... | 22 | 20 | 19 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1cc1cccnc12 | 12 | 12 | [0.44572186 0.09101563 0.54955793 0.15839844] | [0.14912627 0.20078125 0.84946742 0.3230469 ] | 1H NMR | 400 MHz | CDCl3 | 9.89 (dd, J = 8.4, 1.4 Hz, 1H), 8.75 (dd, J = 4.5, 1.5 Hz, 1H), 8.29 (dd, J = 8.1, 1.6 Hz, 1H), 8.01 (d, J = 7.9 Hz, 1H), 7.74-7.63 (m, 1H), 7.53-7.47 (m, 1H), 7.44 (dd, J = 8.1, 4.5 Hz, 1H), 7.11 (s, 1H), 2.88 (s, 3H) | null | [('dd', ['8.4Hz', '1.4Hz'], '1H', 9.89, 9.89), ('dd', ['4.5Hz', '1.5Hz'], '1H', 8.75, 8.75), ('dd', ['8.1Hz', '1.6Hz'], '1H', 8.29, 8.29), ('d', ['7.9Hz'], '1H', 8.01, 8.01), ('m', [], '1H', 7.74, 7.63), ('m', [], '1H', 7.53, 7.47), ('dd', ['8.1Hz', '4.5Hz'], '1H', 7.44, 7.44), ('s', [], '1H', 7.11, 7.11), ('s', [], '3... | 11 | 9 | 11 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2c1cc1cccnc12 | 12 | 12 | [0.44572186 0.09101563 0.54955793 0.15839844] | [0.14912627 0.20078125 0.84946742 0.3230469 ] | 13C NMR | 100 MHz | CDCl3 | 154.7, 144.8, 135.2, 130.3, 129.0, 128.9, 128.7, 128.4, 124.6, 121.0, 118.5, 117.5, 96.7, 22.0 | null | [(154.7, None, None), (144.8, None, None), (135.2, None, None), (130.3, None, None), (129.0, None, None), (128.9, None, None), (128.7, None, None), (128.4, None, None), (124.6, None, None), (121.0, None, None), (118.5, None, None), (117.5, None, None), (96.7, None, None), (22.0, None, None)] | 15 | 15 | 14 |
10.1039_d1qo00040c | Cc1nc2ccccc2c2nc3ccccn3c12 | 12 | 12 | [0.45787288 0.33710938 0.5379592 0.41757815] | [0.14912627 0.45976565 0.84946742 0.58242189] | 1H NMR | 400 MHz | CDCl3 | 8.90 (d, J = 7.0 Hz, 1H), 8.75 (d, J = 8.0 Hz, 1H), 8.22 (d, J = 8.3 Hz, 1H), 7.97 (d, J = 9.2 Hz, 1H), 7.84-7.77 (m, 1H), 7.71 (t, J = 7.5 Hz, 1H), 7.65-7.58 (m, 1H), 7.11 (t, J = 7.4 Hz, 1H), 3.25 (s, 3H) | null | [('d', ['7.0Hz'], '1H', 8.9, 8.9), ('d', ['8.0Hz'], '1H', 8.75, 8.75), ('d', ['8.3Hz'], '1H', 8.22, 8.22), ('d', ['9.2Hz'], '1H', 7.97, 7.97), ('m', [], '1H', 7.84, 7.77), ('t', ['7.5Hz'], '1H', 7.71, 7.71), ('m', [], '1H', 7.65, 7.58), ('t', ['7.4Hz'], '1H', 7.11, 7.11), ('s', [], '3H', 3.25, 3.25)] | 11 | 9 | 11 |
10.1039_d1qo00040c | Cc1nc2ccccc2c2nc3ccccn3c12 | 12 | 12 | [0.45787288 0.33710938 0.5379592 0.41757815] | [0.14912627 0.45976565 0.84946742 0.58242189] | 13C NMR | 100 MHz | CDCl3 | 149.3, 146.7, 145.8, 144.8, 129.4, 128.7, 128.6, 127.2, 126.1, 122.6, 121.7, 121.4, 118.3, 112.6, 24.2 | null | [(149.3, None, None), (146.7, None, None), (145.8, None, None), (144.8, None, None), (129.4, None, None), (128.7, None, None), (128.6, None, None), (127.2, None, None), (126.1, None, None), (122.6, None, None), (121.7, None, None), (121.4, None, None), (118.3, None, None), (112.6, None, None), (24.2, None, None)] | 15 | 15 | 15 |
10.1039_d1qo00040c | c1ccc2c(c1)cc([2H])n2-c1ccccc1N | 14 | 13 | [0.23832586 0.26074221 0.32338307 0.31855469] | [0.14967859 0.73671876 0.84836274 0.82421882] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.74 (m, 1H), 7.34-7.29 (m, 1H), 7.29-7.20 (m, 4H), 6.96-6.88 (m, 2H), 6.76 (s, 1H), 3.61 (s, 2H) | null | [('m', [], '1H', 7.79, 7.74), ('m', [], '1H', 7.34, 7.29), ('m', [], '4H', 7.29, 7.2), ('m', [], '2H', 6.96, 6.88), ('s', [], '1H', 6.76, 6.76), ('s', [], '2H', 3.61, 3.61)] | 12 | 11 | 11 |
10.1039_d1qo00040c | n12cccc1C(C)(C)Nc1ccccc1-2 | 14 | 14 | [0.57330763 0.76171882 0.64179528 0.81562504] | [0.14802163 0.83125004 0.84946742 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.34 (d, J = 7.9 Hz, 1H), 7.17 (s, 1H), 7.00 (t, J = 7.6 Hz, 1H), 6.86 (t, J = 7.6 Hz, 1H), 6.77 (d, J = 7.8 Hz, 1H), 6.33 (t, J = 2.9 Hz, 1H), 6.07-6.01 (m, 1H), 3.71 (s, 1H), 1.56 (s, 6H) | null | [('d', ['7.9Hz'], '1H', 7.34, 7.34), ('s', [], '1H', 7.17, 7.17), ('t', ['7.6Hz'], '1H', 7.0, 7.0), ('t', ['7.6Hz'], '1H', 6.86, 6.86), ('d', ['7.8Hz'], '1H', 6.77, 6.77), ('t', ['2.9Hz'], '1H', 6.33, 6.33), ('m', [], '1H', 6.07, 6.01), ('s', [], '1H', 3.71, 3.71), ('s', [], '6H', 1.56, 1.56)] | 14 | 9 | 14 |
10.1039_d1qo00040c | n12cccc1C(C)(C)Nc1ccccc1-2 | 14 | 14 | [0.57330763 0.76171882 0.64179528 0.81562504] | [0.14802163 0.83125004 0.84946742 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 135.3, 134.7, 125.3, 124.6, 119.0, 115.7, 114.6, 113.9, 109.9, 101.8, 51.4, 29.5 | null | [(135.3, None, None), (134.7, None, None), (125.3, None, None), (124.6, None, None), (119.0, None, None), (115.7, None, None), (114.6, None, None), (113.9, None, None), (109.9, None, None), (101.8, None, None), (51.4, None, None), (29.5, None, None)] | 13 | 12 | 12 |
10.1039_d1qo00040c | N(c1ccccc1-n1cccc1C(C)=O)S(=O)(=O)c1ccc(C)cc1 | 15 | 15 | [0.62633032 0.1890625 0.71028287 0.24843751] | [0.14802163 0.27460938 0.85057205 0.49218754] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 8.0 Hz, 1H), 7.33 (t, J = 7.7 Hz, 1H), 7.24 (t, J = 7.7 Hz, 1H), 7.18 (d, J = 7.9 Hz, 1H), 7.07 (d, J = 8.0 Hz, 2H), 6.88 (d, J = 7.9 Hz, 2H), 6.64-6.57 (m, 1H), 6.05 (d, J = 3.0 Hz, 1H), 5.91-5.82 (m, 1H), 5.60 (q, J = 7.0 Hz, 1H), 2.26 (s, 3H), 1.33 (d, J = 7.0 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 7.85, 7.85), ('t', ['7.7Hz'], '1H', 7.33, 7.33), ('t', ['7.7Hz'], '1H', 7.24, 7.24), ('d', ['7.9Hz'], '1H', 7.18, 7.18), ('d', ['8.0Hz'], '2H', 7.07, 7.07), ('d', ['7.9Hz'], '2H', 6.88, 6.88), ('m', [], '1H', 6.64, 6.57), ('d', ['3.0Hz'], '1H', 6.05, 6.05), ('m', [], '1H', 5.91, 5.82), ('q', ['7... | 18 | 12 | 18 |
10.1039_d1qo00040c | N(c1ccccc1-n1cccc1C(C)=O)S(=O)(=O)c1ccc(C)cc1 | 15 | 15 | [0.62633032 0.1890625 0.71028287 0.24843751] | [0.14802163 0.27460938 0.85057205 0.49218754] | 13C NMR | 100 MHz | CDCl3 | 143.0, 133.9, 131.8, 130.1, 129.2, 128.6, 128.0, 126.8, 125.0, 124.4, 115.1, 113.9, 110.2, 104.9, 50.3, 22.3, 21.3 | null | [(143.0, None, None), (133.9, None, None), (131.8, None, None), (130.1, None, None), (129.2, None, None), (128.6, None, None), (128.0, None, None), (126.8, None, None), (125.0, None, None), (124.4, None, None), (115.1, None, None), (113.9, None, None), (110.2, None, None), (104.9, None, None), (50.3, None, None), (22.3... | 19 | 17 | 17 |
10.1039_c8cc01863d | c1ccc(CN(c2ccccc2)C(CCc2ccccc2)=O)cc1 | 8 | 8 | [0.13497243 0.39316409 0.24315259 0.43984377] | [0.26868107 0.38203126 0.74411769 0.39765626] | 1H NMR | 600 MHz | CDCl3 | 7.28-7.25 (m, 3H), 7.25-7.20 (m, 5H), 7.19-7.12 (m, 3H), 7.09-7.04 (m, 2H), 6.82-6.77 (m, 2H), 4.87 (s, 2H), 2.95 (t, J = 7.7 Hz, 2H), 2.37 (t, J = 7.7 Hz, 2H) | null | [('m', [], '3H', 7.28, 7.25), ('m', [], '5H', 7.25, 7.2), ('m', [], '3H', 7.19, 7.12), ('m', [], '2H', 7.09, 7.04), ('m', [], '2H', 6.82, 6.77), ('s', [], '2H', 4.87, 4.87), ('t', ['7.7Hz'], '2H', 2.95, 2.95), ('t', ['7.7Hz'], '2H', 2.37, 2.37)] | 21 | 12 | 21 |
10.1039_c8cc01863d | c1ccc(CN(c2ccccc2)C(CCc2ccccc2)=O)cc1 | 8 | 8 | [0.13497243 0.39316409 0.24315259 0.43984377] | [0.26868107 0.38203126 0.74411769 0.39765626] | 13C NMR | 151 MHz | CDCl3 | 172.1, 142.4, 141.3, 137.6, 129.6, 128.9, 128.7, 128.66, 128.53, 128.4, 128.0, 127.4, 126.2, 53.2, 36.3, 31.9 | null | [(172.1, None, None), (142.4, None, None), (141.3, None, None), (137.6, None, None), (129.6, None, None), (128.9, None, None), (128.7, None, None), (128.66, None, None), (128.53, None, None), (128.4, None, None), (128.0, None, None), (127.4, None, None), (126.2, None, None), (53.2, None, None), (36.3, None, None), (31.... | 22 | 16 | 16 |
10.1039_c8cc01863d | CCN(CC)CCc1ccccc1 | 14 | 14 | [0.12890626 0.43671876 0.25098806 0.4914063 ] | [0.11424633 0.48515628 0.87959569 0.57968752] | 1H NMR | 600 MHz | CDCl3 | 7.29 (td, J = 7.2, 1.6 Hz, 2H), 7.22-7.17 (m, 3H), 2.79-2.73 (m, 2H), 2.73-2.68 (m, 2H), 2.62 (q, J = 7.2 Hz, 4H), 1.07 (t, J = 7.2 Hz, 6H) | null | [('td', ['7.2Hz', '1.6Hz'], '2H', 7.29, 7.29), ('m', [], '3H', 7.22, 7.17), ('m', [], '2H', 2.79, 2.73), ('m', [], '2H', 2.73, 2.68), ('q', ['7.2Hz'], '4H', 2.62, 2.62), ('t', ['7.2Hz'], '6H', 1.07, 1.07)] | 19 | 7 | 19 |
10.1039_c8cc01863d | CCN(CC)CCc1ccccc1 | 14 | 14 | [0.12890626 0.43671876 0.25098806 0.4914063 ] | [0.11424633 0.48515628 0.87959569 0.57968752] | 13C NMR | 126 MHz | CDCl3 | 140.7, 128.8, 128.5, 126.1, 54.9, 46.9, 33.3, 11.8 | null | [(140.7, None, None), (128.8, None, None), (128.5, None, None), (126.1, None, None), (54.9, None, None), (46.9, None, None), (33.3, None, None), (11.8, None, None)] | 12 | 8 | 8 |
10.1039_c8cc01863d | c1ccc(CCCN2CCOCC2)cc1 | 14 | 14 | [0.13446692 0.60585943 0.2537684 0.63867191] | [0.28131894 0.59218752 0.81387873 0.63671879] | 1H NMR | 500 MHz | CDCl3 | 7.30-7.25 (m, 2H), 7.19 (dt, J = 9.4, 3.0 Hz, 3H), 3.72 (t, J = 4.7 Hz, 4H), 2.64 (t, J = 7.7 Hz, 2H), 2.43 (t, J = 4.6 Hz, 4H), 2.39-2.33 (m, 2H), 1.82 (tt, J = 9.4, 6.7 Hz, 2H) | null | [('m', [], '2H', 7.3, 7.25), ('dt', ['9.4Hz', '3.0Hz'], '3H', 7.19, 7.19), ('t', ['4.7Hz'], '4H', 3.72, 3.72), ('t', ['7.7Hz'], '2H', 2.64, 2.64), ('t', ['4.6Hz'], '4H', 2.43, 2.43), ('m', [], '2H', 2.39, 2.33), ('tt', ['9.4Hz', '6.7Hz'], '2H', 1.82, 1.82)] | 19 | 8 | 19 |
10.1039_c8cc01863d | c1ccc(CCCN2CCOCC2)cc1 | 14 | 14 | [0.13446692 0.60585943 0.2537684 0.63867191] | [0.28131894 0.59218752 0.81387873 0.63671879] | 13C NMR | 126 MHz | CDCl3 | 142.2, 128.5, 128.4, 125.9, 67.1, 58.5, 53.8, 33.7, 28.4 | null | [(142.2, None, None), (128.5, None, None), (128.4, None, None), (125.9, None, None), (67.1, None, None), (58.5, None, None), (53.8, None, None), (33.7, None, None), (28.4, None, None)] | 13 | 9 | 9 |
10.1039_c8cc01863d | c1ccc(CCCN2CCCC2)cc1 | 14 | 14 | [0.13193935 0.78671881 0.24618568 0.81484377] | [0.25579046 0.77421878 0.7997243 0.8195313 ] | 1H NMR | 600 MHz | CDCl3 | 7.28 (t, J = 7.7 Hz, 2H), 7.19 (dt, J = 7.7, 2.9 Hz, 3H), 2.68-2.63 (m, 2H), 2.53-2.45 (m, 6H), 1.86 (tt, J = 9.6, 6.8 Hz, 2H), 1.81-1.75 (m, 4H) | null | [('t', ['7.7Hz'], '2H', 7.28, 7.28), ('dt', ['7.7Hz', '2.9Hz'], '3H', 7.19, 7.19), ('m', [], '2H', 2.68, 2.63), ('m', [], '6H', 2.53, 2.45), ('tt', ['9.6Hz', '6.8Hz'], '2H', 1.86, 1.86), ('m', [], '4H', 1.81, 1.75)] | 19 | 8 | 19 |
10.1039_c8cc01863d | c1ccc(CCCN2CCCC2)cc1 | 14 | 14 | [0.13193935 0.78671881 0.24618568 0.81484377] | [0.25579046 0.77421878 0.7997243 0.8195313 ] | 13C NMR | 151 MHz | CDCl3 | 142.3, 128.5, 128.4, 125.9, 56.2, 54.3, 34.0, 30.7, 23.5 | null | [(142.3, None, None), (128.5, None, None), (128.4, None, None), (125.9, None, None), (56.2, None, None), (54.3, None, None), (34.0, None, None), (30.7, None, None), (23.5, None, None)] | 13 | 9 | 9 |
10.1039_c8cc01863d | Cn1ccc2ccccc21 | 15 | 15 | [0.1375 0.48046879 0.2057445 0.52421878] | [0.11601563 0.54375003 0.30811123 0.55937503] | 1H NMR | 600 MHz | CDCl3 | 7.65 (d, J = 7.9 Hz, 1H), 7.34 (d, J = 1.2 Hz, 1H), 7.25 (d, J = 8.7 Hz, 1H), 7.13 (s, 1H), 7.07 (d, J = 3.1 Hz, 1H), 6.51 (dd, J = 3.1, 0.9 Hz, 1H), 3.81 (s, 3H) | null | [('d', ['7.9Hz'], '1H', 7.65, 7.65), ('d', ['1.2Hz'], '1H', 7.34, 7.34), ('d', ['8.7Hz'], '1H', 7.25, 7.25), ('s', [], '1H', 7.13, 7.13), ('d', ['3.1Hz'], '1H', 7.07, 7.07), ('dd', ['3.1Hz', '0.9Hz'], '1H', 6.51, 6.51), ('s', [], '3H', 3.81, 3.81)] | 9 | 7 | 9 |
10.1039_c8cc01863d | c1ccc(CN2CCCCC2)cc1 | 15 | 15 | [0.13320313 0.68515631 0.23986674 0.7179688 ] | [0.24568017 0.67734381 0.79062503 0.72265633] | 1H NMR | 600 MHz | CDCl3 | 7.33-7.29 (m, 4H), 7.26-7.22 (m, 1H), 3.48 (s, 2H), 2.38 (s, 4H), 1.62-1.53 (m, 4H), 1.46-1.38 (m, 2H) | null | [('m', [], '4H', 7.33, 7.29), ('m', [], '1H', 7.26, 7.22), ('s', [], '2H', 3.48, 3.48), ('s', [], '4H', 2.38, 2.38), ('m', [], '4H', 1.62, 1.53), ('m', [], '2H', 1.46, 1.38)] | 17 | 7 | 17 |
10.1039_c8cc01863d | c1ccc(CN2CCCCC2)cc1 | 15 | 15 | [0.13320313 0.68515631 0.23986674 0.7179688 ] | [0.24568017 0.67734381 0.79062503 0.72265633] | 13C NMR | 151 MHz | CDCl3 | 138.7, 129.4, 128.2, 126.9, 64.0, 54.6, 26.1, 24.5 | null | [(138.7, None, None), (129.4, None, None), (128.2, None, None), (126.9, None, None), (64.0, None, None), (54.6, None, None), (26.1, None, None), (24.5, None, None)] | 12 | 8 | 8 |
10.1039_c8cc01863d | COc1ccc(CN2CCCCC2)cc1 | 15 | 15 | [0.12890626 0.85390627 0.26943935 0.8898438 ] | [0.30710021 0.84218752 0.82500004 0.88593755] | 1H NMR | 600 MHz | CDCl3 | 7.22 (d, J = 8.6 Hz, 2H), 6.84 (d, J = 8.6 Hz, 2H), 3.80 (s, 3H), 3.41 (s, 2H), 2.35 (s, 4H), 1.56 (p, J = 5.7 Hz, 4H), 1.47-1.38 (m, 2H) | null | [('d', ['8.6Hz'], '2H', 7.22, 7.22), ('d', ['8.6Hz'], '2H', 6.84, 6.84), ('s', [], '3H', 3.8, 3.8), ('s', [], '2H', 3.41, 3.41), ('s', [], '4H', 2.35, 2.35), ('p', ['5.7Hz'], '4H', 1.56, 1.56), ('m', [], '2H', 1.47, 1.38)] | 19 | 7 | 19 |
10.1039_c8cc01863d | COc1ccc(CN2CCCCC2)cc1 | 15 | 15 | [0.12890626 0.85390627 0.26943935 0.8898438 ] | [0.30710021 0.84218752 0.82500004 0.88593755] | 13C NMR | 151 MHz | CDCl3 | 158.7, 130.7, 130.5, 113.6, 63.4, 55.4, 54.5, 26.1, 24.6 | null | [(158.7, None, None), (130.7, None, None), (130.5, None, None), (113.6, None, None), (63.4, None, None), (55.4, None, None), (54.5, None, None), (26.1, None, None), (24.6, None, None)] | 13 | 9 | 9 |
10.1039_c8cc01863d | [N+](c1ccc(CN2CCCCC2)cc1)(=O)[O-] | 16 | 16 | [0.12915902 0.20820313 0.26994486 0.24648439] | [0.29977023 0.19824221 0.82449456 0.24316408] | 1H NMR | 500 MHz | CDCl3 | 8.15 (d, J = 8.4 Hz, 2H), 7.50 (d, J = 8.4 Hz, 2H), 3.53 (s, 2H), 2.37 (s, 4H), 1.57 (p, J = 5.7 Hz, 4H), 1.49-1.37 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 8.15, 8.15), ('d', ['8.4Hz'], '2H', 7.5, 7.5), ('s', [], '2H', 3.53, 3.53), ('s', [], '4H', 2.37, 2.37), ('p', ['5.7Hz'], '4H', 1.57, 1.57), ('m', [], '2H', 1.49, 1.37)] | 16 | 6 | 16 |
10.1039_c8cc01863d | [N+](c1ccc(CN2CCCCC2)cc1)(=O)[O-] | 16 | 16 | [0.12915902 0.20820313 0.26994486 0.24648439] | [0.29977023 0.19824221 0.82449456 0.24316408] | 13C NMR | 126 MHz | CDCl3 | 147.14, 147.08, 129.6, 123.5, 63.1, 54.8, 26.1, 24.3 | null | [(147.14, None, None), (147.08, None, None), (129.6, None, None), (123.5, None, None), (63.1, None, None), (54.8, None, None), (26.1, None, None), (24.3, None, None)] | 12 | 8 | 8 |
10.1039_c8cc01863d | CN1Cc2ccccc2C1 | 16 | 16 | [0.13092831 0.54140627 0.21888788 0.57421879] | [0.2224265 0.52500002 0.7997243 0.59843753] | 1H NMR | 500 MHz | CDCl3 | 7.21 (s, 4H), 3.99 (s, 4H), 2.64 (s, 3H) | null | [('s', [], '4H', 7.21, 7.21), ('s', [], '4H', 3.99, 3.99), ('s', [], '3H', 2.64, 2.64)] | 11 | 4 | 11 |
10.1002_chem.201502380 | O=C(O)CNC(=O)C1(c2cnn(CCc3ccc(Cl)cc3Cl)n2)CC(=O)N1CCC(c1ccccc1)c1ccccc1 | 45 | 45 | [0.14759323 0.28164064 0.37644566 0.43984376] | [0.39275277 0.27578126 0.85902577 0.44843751] | 1H NMR | 500 MHz | CDCl3 | 7.61 (s, 1H, H9), 7.36 (d, J = 2.1 Hz, 1H, H16), 7.24-7.21 (m, 4H, H12), 7.18-7.14 (m, 6H, H11, H13), 7.09 (t, J = 5.2 Hz, 1H, NH), 7.05 (dd, J = 2.1, 8.2 Hz, 1H, H18), 6.89 (d, J = 8.2 Hz, 1H, H19), 4.60 (t, J = 7.1 Hz, 2H, H6), 4.05 (dd, J = 5.3, 1.6 Hz, 2H, H8), 3.88 (t, J = 7.8 Hz, 1H, H3), 3.46 (d, J = 14.5 Hz, 1H... | null | [('s', [], '1H', 7.61, 7.61), ('d', ['2.1Hz'], '1H', 7.36, 7.36), ('m', [], '4H', 7.24, 7.21), ('m', [], '6H', 7.18, 7.14), ('t', ['5.2Hz'], '1H', 7.09, 7.09), ('dd', ['2.1Hz', '8.2Hz'], '1H', 7.05, 7.05), ('d', ['8.2Hz'], '1H', 6.89, 6.89), ('t', ['7.1Hz'], '2H', 4.6, 4.6), ('dd', ['5.3Hz', '1.6Hz'], '2H', 4.05, 4.05)... | 29 | 16 | 28 |
10.1039_c6sc05369f | CN(C)CCC[N+](C)(C)CCCOc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1 | 0 | 0 | [0.51641876 0.45664065 0.76717179 0.59179691] | [0.05799355 0.62734376 0.93894312 0.66171881] | 1H NMR | 400 MHz | CD3OD | 7.93 (br s, 2H), 7.61 (d, J = 8.7 Hz, 2H), 7.19 (d, J = 8.7 Hz, 2H), 7.02 (d, J = 4.0 Hz, 2H), 6.62 (dd, J = 4.0, 1.4 Hz, 2H), 4.26 (t, J = 5.5 Hz, 2H), 3.64 (m, 2H), 3.45 (m, 2H), 3.20 (s, 6H), 2.44 (t, J = 7.1 Hz, 2H), 2.36 (m, 2H), 2.29 (s, 6H), 1.99 (m, 2H) | null | [('brs', [], '2H', 7.93, 7.93), ('d', ['8.7Hz'], '2H', 7.61, 7.61), ('d', ['8.7Hz'], '2H', 7.19, 7.19), ('d', ['4.0Hz'], '2H', 7.02, 7.02), ('dd', ['4.0Hz', '1.4Hz'], '2H', 6.62, 6.62), ('t', ['5.5Hz'], '2H', 4.26, 4.26), ('m', [], '2H', 3.64, 3.64), ('m', [], '2H', 3.45, 3.45), ('s', [], '6H', 3.2, 3.2), ('t', ['7.1Hz... | 34 | 16 | 34 |
10.1039_c6sc05369f | CN(C)CCC[N+](C)(C)CCCOc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1 | 0 | 0 | [0.51641876 0.45664065 0.76717179 0.59179691] | [0.05799355 0.62734376 0.93894312 0.66171881] | 13C NMR | 100 MHz | CD3OD | 162.65, 148.81, 144.82, 136.07, 133.88, 132.74, 127.86, 119.78, 116.09, 66.21, 63.92, 63.11, 56.90, 51.86, 45.64, 24.12, 21.72 | null | [(162.65, None, None), (148.81, None, None), (144.82, None, None), (136.07, None, None), (133.88, None, None), (132.74, None, None), (127.86, None, None), (119.78, None, None), (116.09, None, None), (66.21, None, None), (63.92, None, None), (63.11, None, None), (56.9, None, None), (51.86, None, None), (45.64, None, Non... | 25 | 21 | 17 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccccc2)=N1 | 2 | 2 | [0.16031073 0.17373048 0.23735932 0.23632814] | [0.14691699 0.25898438 0.84836274 0.3855469 ] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.66 (m, 2H), 7.41 (dd, J = 5.0, 2.0 Hz, 3H), 6.50-6.46 (m, 1H), 6.38-6.33 (m, 1H), 4.49 (dd, J = 4.1, 2.2 Hz, 2H), 2.41 (s, 3H) | null | [('m', [], '2H', 7.82, 7.66), ('dd', ['5.0Hz', '2.0Hz'], '3H', 7.41, 7.41), ('m', [], '1H', 6.5, 6.46), ('m', [], '1H', 6.38, 6.33), ('dd', ['4.1Hz', '2.2Hz'], '2H', 4.49, 4.49), ('s', [], '3H', 2.41, 2.41)] | 12 | 7 | 12 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccccc2)=N1 | 2 | 2 | [0.16031073 0.17373048 0.23735932 0.23632814] | [0.14691699 0.25898438 0.84836274 0.3855469 ] | 13C NMR | 101 MHz | CDCl3 | 173.1, 144.6, 135.5, 129.6, 128.7, 125.6, 116.7, 40.0, 21.1 | null | [(173.1, None, None), (144.6, None, None), (135.5, None, None), (129.6, None, None), (128.7, None, None), (125.6, None, None), (116.7, None, None), (40.0, None, None), (21.1, None, None)] | 12 | 10 | 9 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc(C)cc2)=N1 | 2 | 2 | [0.15934418 0.41250001 0.24937225 0.47343753] | [0.14691699 0.50078128 0.84781045 0.62734376] | 1H NMR | 400 MHz | CDCl3 | 7.64 (d, J = 8.2 Hz, 2H), 7.22 (d, J = 8.0 Hz, 2H), 6.49-6.45 (m, 1H), 6.37-6.33 (m, 1H), 4.48 (dd, J = 3.8, 2.1 Hz, 2H), 2.40 (s, 3H), 2.39 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.64, 7.64), ('d', ['8.0Hz'], '2H', 7.22, 7.22), ('m', [], '1H', 6.49, 6.45), ('m', [], '1H', 6.37, 6.33), ('dd', ['3.8Hz', '2.1Hz'], '2H', 4.48, 4.48), ('s', [], '3H', 2.4, 2.4), ('s', [], '3H', 2.39, 2.39)] | 14 | 7 | 14 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc(C)cc2)=N1 | 2 | 2 | [0.15934418 0.41250001 0.24937225 0.47343753] | [0.14691699 0.50078128 0.84781045 0.62734376] | 13C NMR | 101 MHz | CDCl3 | 173.17, 144.80, 139.90, 132.84, 130.28, 129.53, 125.61, 116.88, 40.04, 21.55, 21.27 | null | [(173.17, None, None), (144.8, None, None), (139.9, None, None), (132.84, None, None), (130.28, None, None), (129.53, None, None), (125.61, None, None), (116.88, None, None), (40.04, None, None), (21.55, None, None), (21.27, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2cccc(C)c2)=N1 | 2 | 2 | [0.15934418 0.65273439 0.24854379 0.71835943] | [0.1474693 0.74140629 0.85001971 0.89453132] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 8.3 Hz, 2H), 7.36-7.28 (m, 1H), 7.25-7.18 (m, 1H), 6.49-6.46 (m, 1H), 6.37-6.32 (m, 1H), 4.49 (dd, J = 4.1, 2.2 Hz, 2H), 2.41 (s, 3H), 2.40 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.53, 7.53), ('m', [], '1H', 7.36, 7.28), ('m', [], '1H', 7.25, 7.18), ('m', [], '1H', 6.49, 6.46), ('m', [], '1H', 6.37, 6.32), ('dd', ['4.1Hz', '2.2Hz'], '2H', 4.49, 4.49), ('s', [], '3H', 2.41, 2.41), ('s', [], '3H', 2.4, 2.4)] | 14 | 9 | 14 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2cccc(C)c2)=N1 | 2 | 2 | [0.15934418 0.65273439 0.24854379 0.71835943] | [0.1474693 0.74140629 0.85001971 0.89453132] | 13C NMR | 101 MHz | CDCl3 | 173.19, 144.94, 138.38, 135.47, 130.45, 130.19, 128.62, 126.22, 122.81, 116.88, 39.99, 21.66, 21.19 | null | [(173.19, None, None), (144.94, None, None), (138.38, None, None), (135.47, None, None), (130.45, None, None), (130.19, None, None), (128.62, None, None), (126.22, None, None), (122.81, None, None), (116.88, None, None), (39.99, None, None), (21.66, None, None), (21.19, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc(C(C)(C)C)cc2)=N1 | 3 | 3 | [0.15658258 0.33242189 0.26373258 0.41093753] | [0.14802163 0.42617189 0.84836274 0.57851564] | 1H NMR | 400 MHz | CDCl3 | 7.68 (d, J = 8.7 Hz, 2H), 7.44 (d, J = 8.6 Hz, 2H), 6.50-6.46 (m, 1H), 6.37-6.33 (m, 1H), 4.49 (dd, J = 4.1, 2.2 Hz, 2H), 2.40 (s, 3H), 1.34 (s, 9H) | null | [('d', ['8.7Hz'], '2H', 7.68, 7.68), ('d', ['8.6Hz'], '2H', 7.44, 7.44), ('m', [], '1H', 6.5, 6.46), ('m', [], '1H', 6.37, 6.33), ('dd', ['4.1Hz', '2.2Hz'], '2H', 4.49, 4.49), ('s', [], '3H', 2.4, 2.4), ('s', [], '9H', 1.34, 1.34)] | 20 | 7 | 20 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc(C(C)(C)C)cc2)=N1 | 3 | 3 | [0.15658258 0.33242189 0.26373258 0.41093753] | [0.14802163 0.42617189 0.84836274 0.57851564] | 13C NMR | 101 MHz | CDCl3 | 172.93, 152.83, 144.52, 132.65, 130.03, 125.57, 125.25, 116.69, 39.85, 34.74, 31.18, 21.04 | null | [(172.93, None, None), (152.83, None, None), (144.52, None, None), (132.65, None, None), (130.03, None, None), (125.57, None, None), (125.25, None, None), (116.69, None, None), (39.85, None, None), (34.74, None, None), (31.18, None, None), (21.04, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.8b01916 | COc1ccc(C2=NN(C(C)=O)CC=C2)cc1 | 3 | 3 | [0.15464947 0.60195318 0.26207561 0.67695317] | [0.1474693 0.69453129 0.84891508 0.82109378] | 1H NMR | 400 MHz | CDCl3 | 7.72-7.66 (m, 2H), 6.96-6.91 (m, 2H), 6.49-6.45 (m, 1H), 6.37-6.33 (m, 1H), 4.48 (dd, J = 4.1, 2.1 Hz, 2H), 3.85 (s, 3H), 2.40 (s, 3H) | null | [('m', [], '2H', 7.72, 7.66), ('m', [], '2H', 6.96, 6.91), ('m', [], '1H', 6.49, 6.45), ('m', [], '1H', 6.37, 6.33), ('dd', ['4.1Hz', '2.1Hz'], '2H', 4.48, 4.48), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 2.4, 2.4)] | 14 | 7 | 14 |
10.1021_acs.orglett.8b01916 | COc1ccc(C2=NN(C(C)=O)CC=C2)cc1 | 3 | 3 | [0.15464947 0.60195318 0.26207561 0.67695317] | [0.1474693 0.69453129 0.84891508 0.82109378] | 13C NMR | 101 MHz | CDCl3 | 172.95, 160.88, 144.49, 130.25, 128.15, 127.06, 116.77, 114.11, 55.48, 39.87, 21.18 | null | [(172.95, None, None), (160.88, None, None), (144.49, None, None), (130.25, None, None), (128.15, None, None), (127.06, None, None), (116.77, None, None), (114.11, None, None), (55.48, None, None), (39.87, None, None), (21.18, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.8b01916 | COc1ccccc1C1=NN(C(C)=O)CC=C1 | 4 | 4 | [0.15741106 0.10000001 0.23584043 0.16640626] | [0.14857395 0.18505861 0.85057205 0.33750002] | 1H NMR | 400 MHz | CDCl3 | 7.53 (dd, J = 7.6, 1.8 Hz, 1H), 7.38 (m, 1H), 7.04-6.94 (m, 2H), 6.33 (m, 1H), 6.17 (m, 1H), 4.50 (dd, J = 4.1, 2.2 Hz, 2H), 3.86 (s, 3H), 2.35 (s, 3H) | null | [('dd', ['7.6Hz', '1.8Hz'], '1H', 7.53, 7.53), ('m', [], '1H', 7.38, 7.38), ('m', [], '2H', 7.04, 6.94), ('m', [], '1H', 6.33, 6.33), ('m', [], '1H', 6.17, 6.17), ('dd', ['4.1Hz', '2.2Hz'], '2H', 4.5, 4.5), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 2.35, 2.35)] | 14 | 9 | 14 |
10.1021_acs.orglett.8b01916 | COc1ccccc1C1=NN(C(C)=O)CC=C1 | 4 | 4 | [0.15741106 0.10000001 0.23584043 0.16640626] | [0.14857395 0.18505861 0.85057205 0.33750002] | 13C NMR | 101 MHz | CDCl3 | 172.99, 157.77, 145.70, 130.69, 129.48, 127.19, 121.26, 120.85, 120.32, 111.21, 55.48, 39.95, 20.99 | null | [(172.99, None, None), (157.77, None, None), (145.7, None, None), (130.69, None, None), (129.48, None, None), (127.19, None, None), (121.26, None, None), (120.85, None, None), (120.32, None, None), (111.21, None, None), (55.48, None, None), (39.95, None, None), (20.99, None, None)] | 13 | 13 | 13 |
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