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_d3cc05531k | Cc1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 7 | 7 | [0.15520178 0.13203126 0.41258267 0.22109376] | [0.14802163 0.25078126 0.83289784 0.32187502] | 13C NMR | 101 MHz | CDCl3 | 147.8, 137.9, 136.5, 134.0, 132.7, 131.3, 129.4, 129.2, 128.7, 127.8, 126.5, 126.3, 122.0, 120.6, 114.9, 48.5, 21.5 | null | [(147.8, None, None), (137.9, None, None), (136.5, None, None), (134.0, None, None), (132.7, None, None), (131.3, None, None), (129.4, None, None), (129.2, None, None), (128.7, None, None), (127.8, None, None), (126.5, None, None), (126.3, None, None), (122.0, None, None), (120.6, None, None), (114.9, None, None), (48.... | 23 | 17 | 17 |
10.1039_d3cc05531k | CC(C)(C)c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 7 | 7 | [0.15768722 0.55390629 0.4316377 0.65000006] | [0.14802163 0.66796882 0.84946742 0.73828132] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.57 (m, 2H), 7.49-7.11 (m, 13H), 6.95-6.86 (m, 1H), 6.45-6.34 (m,1H), 6.28-6.14 (m, 1H), 4.60 (s, 1H), 1.37-1.19 (m, 9H) | null | [('m', [], '2H', 7.66, 7.57), ('m', [], '13H', 7.49, 7.11), ('m', [], '1H', 6.95, 6.86), ('m', [], '1H', 6.45, 6.34), ('m', [], '1H', 6.28, 6.14), ('s', [], '1H', 4.6, 4.6), ('m', [], '9H', 1.37, 1.19)] | 28 | 13 | 28 |
10.1039_d3cc05531k | CC(C)(C)c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 7 | 7 | [0.15768722 0.55390629 0.4316377 0.65000006] | [0.14802163 0.66796882 0.84946742 0.73828132] | 13C NMR | 101 MHz | CDCl3 | 151.2, 147.8, 136.5, 134.1, 132.6, 131.3, 129.3, 128.7, 127.8, 126.5, 126.1, 125.7, 121.9, 120.6, 114.9, 48.5, 34.8, 31.5 | null | [(151.2, None, None), (147.8, None, None), (136.5, None, None), (134.1, None, None), (132.6, None, None), (131.3, None, None), (129.3, None, None), (128.7, None, None), (127.8, None, None), (126.5, None, None), (126.1, None, None), (125.7, None, None), (121.9, None, None), (120.6, None, None), (114.9, None, None), (48.... | 26 | 18 | 18 |
10.1039_d3cc05531k | c1ccc(-c2ccc(/C=N/N(C/C=C/c3ccccc3)c3ccccc3)cc2)cc1 | 8 | 8 | [0.15658258 0.12226563 0.42942842 0.21601563] | [0.14802163 0.23242189 0.84725811 0.30351564] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.65 (m, 2H), 7.63-7.09 (m, 17H), 6.94 (t, J = 7.2 Hz, 1H), 6.40 (d, J = 16.0 Hz, 1H), 6.22-6.12 (m,1H), 4.68-4.47 (m, 2H) | null | [('m', [], '2H', 7.79, 7.65), ('m', [], '17H', 7.63, 7.09), ('t', ['7.2Hz'], '1H', 6.94, 6.94), ('d', ['16.0Hz'], '1H', 6.4, 6.4), ('m', [], '1H', 6.22, 6.12), ('m', [], '2H', 4.68, 4.47)] | 24 | 15 | 24 |
10.1039_d3cc05531k | c1ccc(-c2ccc(/C=N/N(C/C=C/c3ccccc3)c3ccccc3)cc2)cc1 | 8 | 8 | [0.15658258 0.12226563 0.42942842 0.21601563] | [0.14802163 0.23242189 0.84725811 0.30351564] | 13C NMR | 101 MHz | CDCl3 | 147.7, 140.9, 140.6, 136.5, 135.9, 132.2, 131.5, 129.4, 129.0, 128.8, 127.9, 127.5, 127.1, 126.8, 126.6, 121.9, 121.0, 115.1, 48.57 | null | [(147.7, None, None), (140.9, None, None), (140.6, None, None), (136.5, None, None), (135.9, None, None), (132.2, None, None), (131.5, None, None), (129.4, None, None), (129.0, None, None), (128.8, None, None), (127.9, None, None), (127.5, None, None), (127.1, None, None), (126.8, None, None), (126.6, None, None), (121... | 28 | 20 | 19 |
10.1039_d3cc05531k | COc1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 8 | 8 | [0.15906802 0.51445315 0.44793112 0.61523438] | [0.14857395 0.63984379 0.83400247 0.71015629] | 1H NMR | 400 MHz | CDCl3 | 7.64-7.57 (m, 2H), 7.45-7.10 (m, 10H), 6.95-6.82 (m, 3H), 6.44-6.35 (m, 1H), 6.22-6.13 (m, 1H), 4.61-4.51 (m, 2H), 3.72 (s, 3H) | null | [('m', [], '2H', 7.64, 7.57), ('m', [], '10H', 7.45, 7.1), ('m', [], '3H', 6.95, 6.82), ('m', [], '1H', 6.44, 6.35), ('m', [], '1H', 6.22, 6.13), ('m', [], '2H', 4.61, 4.51), ('s', [], '3H', 3.72, 3.72)] | 22 | 13 | 22 |
10.1039_d3cc05531k | COc1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 8 | 8 | [0.15906802 0.51445315 0.44793112 0.61523438] | [0.14857395 0.63984379 0.83400247 0.71015629] | 13C NMR | 101 MHz | CDCl3 | 159.8, 147.8, 136.6, 132.5, 131.3, 129.7, 129.3, 128.7, 127.8, 127.7, 126.5, 122.2, 120.5, 114.8, 114.2, 55.4, 48.5 | null | [(159.8, None, None), (147.8, None, None), (136.6, None, None), (132.5, None, None), (131.3, None, None), (129.7, None, None), (129.3, None, None), (128.7, None, None), (127.8, None, None), (127.7, None, None), (126.5, None, None), (122.2, None, None), (120.5, None, None), (114.8, None, None), (114.2, None, None), (55.... | 23 | 17 | 17 |
10.1039_d3cc05531k | Fc1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 9 | 9 | [0.15382098 0.09355469 0.41451578 0.18515625] | [0.14857395 0.2046875 0.84836274 0.27539064] | 1H NMR | 400 MHz | CDCl3 | 7.64 (dd, J = 8.8, 5.6 Hz, 2H), 7.48-7.16 (m, 10H), 7.08-6.88 (m, 3H), 6.49-6.37 (m, 1H), 6.31-6.18 (m,1H), 4.71-4.62 (m, 2H) | null | [('dd', ['8.8Hz', '5.6Hz'], '2H', 7.64, 7.64), ('m', [], '10H', 7.48, 7.16), ('m', [], '3H', 7.08, 6.88), ('m', [], '1H', 6.49, 6.37), ('m', [], '1H', 6.31, 6.18), ('m', [], '2H', 4.71, 4.62)] | 19 | 12 | 19 |
10.1039_d3cc05531k | Fc1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 9 | 9 | [0.15382098 0.09355469 0.41451578 0.18515625] | [0.14857395 0.2046875 0.84836274 0.27539064] | 13C NMR | 101 MHz | CDCl3 | 162.6 (d, J = 248.46 Hz), 147.6, 136.4, 132.9, 131.4, 131.3, 129.2, 128.6, 127.8, 127.7, 126.4, 121.3 (d, J = 91.91 Hz), 115.6 (d, J = 22.22 Hz), 48.6 | null | [(162.6, 'd', 248.46), (147.6, None, None), (136.4, None, None), (132.9, None, None), (131.4, None, None), (131.3, None, None), (129.2, None, None), (128.6, None, None), (127.8, None, None), (127.7, None, None), (126.4, None, None), (121.3, 'd', 91.91), (115.6, 'd', 22.22), (48.6, None, None)] | 22 | 16 | 14 |
10.1039_d3cc05531k | Fc1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 9 | 9 | [0.15382098 0.09355469 0.41451578 0.18515625] | [0.14857395 0.2046875 0.84836274 0.27539064] | 19F NMR | 376 MHz | CDCl3 | -113.7 | null | [(-113.7, None, None)] | 1 | 1 | 1 |
10.1039_d3cc05531k | Clc1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 9 | 9 | [0.15520178 0.53710941 0.42528602 0.63242193] | [0.14802163 0.65000006 0.84725811 0.72031256] | 1H NMR | 400 MHz | CDCl3 | 7.55 (d, J = 8.4 Hz, 2H), 7.43-7.11 (m, 12H), 6.93 (t, J = 7.2 Hz, 1H), 6.43-6.33 (m, 1H), 6.22-6.10 (m, 1H), 4.65-4.49 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 7.55, 7.55), ('m', [], '12H', 7.43, 7.11), ('t', ['7.2Hz'], '1H', 6.93, 6.93), ('m', [], '1H', 6.43, 6.33), ('m', [], '1H', 6.22, 6.1), ('m', [], '2H', 4.65, 4.49)] | 19 | 12 | 19 |
10.1039_d3cc05531k | Clc1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 9 | 9 | [0.15520178 0.53710941 0.42528602 0.63242193] | [0.14802163 0.65000006 0.84725811 0.72031256] | 13C NMR | 101 MHz | CDCl3 | 147.6, 136.4, 135.4, 133.4, 131.5, 131.1, 129.4, 128.9, 128.8, 128.0, 127.5, 126.6, 121.7, 121.2, 115.1, 48.6 | null | [(147.6, None, None), (136.4, None, None), (135.4, None, None), (133.4, None, None), (131.5, None, None), (131.1, None, None), (129.4, None, None), (128.9, None, None), (128.8, None, None), (128.0, None, None), (127.5, None, None), (126.6, None, None), (121.7, None, None), (121.2, None, None), (115.1, None, None), (48.... | 22 | 16 | 16 |
10.1039_d3cc05531k | C(c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1)(F)(F)F | 10 | 10 | [0.15713489 0.12832032 0.4371609 0.22558596] | [0.14857395 0.25078126 0.84781045 0.32187502] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 8.0 Hz, 2H), 7.55 (d, J = 8.0 Hz, 2H), 7.47-7.14 (m, 10H), 7.02-6.91 (m, 1H), 6.45-6.36 (m,1H), 6.24-6.15 (m,1H), 4.68-4.56 (m, 2H) | null | [('d', ['8.0Hz'], '2H', 7.72, 7.72), ('d', ['8.0Hz'], '2H', 7.55, 7.55), ('m', [], '10H', 7.47, 7.14), ('m', [], '1H', 7.02, 6.91), ('m', [], '1H', 6.45, 6.36), ('m', [], '1H', 6.24, 6.15), ('m', [], '2H', 4.68, 4.56)] | 19 | 12 | 19 |
10.1039_d3cc05531k | C(c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1)(F)(F)F | 10 | 10 | [0.15713489 0.12832032 0.4371609 0.22558596] | [0.14857395 0.25078126 0.84781045 0.32187502] | 13C NMR | 101 MHz | CDCl3 | 147.4, 140.2, 136.3, 131.6, 130.5, 129.4, 128.7, 128.0, 126.5, 126.2, 125.6 (q, J = 8.08, 4.04 Hz), 124.5 (q, J = 490.86, 272.70 Hz), 121.6, 121.3, 115.4, 48.7 | null | [(147.4, None, None), (140.2, None, None), (136.3, None, None), (131.6, None, None), (130.5, None, None), (129.4, None, None), (128.7, None, None), (128.0, None, None), (126.5, None, None), (126.2, None, None), (125.6, 'q', [8.08, 4.04]), (124.5, 'q', [490.86, 272.7]), (121.6, None, None), (121.3, None, None), (115.4, ... | 23 | 17 | 16 |
10.1039_d3cc05531k | C(c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1)(F)(F)F | 10 | 10 | [0.15713489 0.12832032 0.4371609 0.22558596] | [0.14857395 0.25078126 0.84781045 0.32187502] | 19F NMR | 376 MHz | CDCl3 | -62.1 | null | [(-62.1, None, None)] | 3 | 1 | 1 |
10.1039_d3cc05531k | Cc1cc(C)c(C=NN(CC=Cc2ccccc2)c2ccccc2)c(C)c1 | 10 | 10 | [0.15616834 0.61171876 0.41147804 0.70468756] | [0.14857395 0.72343753 0.83124087 0.79453131] | 1H NMR | 400 MHz | CDCl3 | 7.74 (s, 1H), 7.38-7.13 (m, 9H), 6.94-6.82 (m, 3H), 6.51-6.39 (m, 1H), 6.28-6.17 (m, 1H), 4.73-4.62 (m, 2H), 2.43 (s, 6H), 2.25 (s, 3H) | null | [('s', [], '1H', 7.74, 7.74), ('m', [], '9H', 7.38, 7.13), ('m', [], '3H', 6.94, 6.82), ('m', [], '1H', 6.51, 6.39), ('m', [], '1H', 6.28, 6.17), ('m', [], '2H', 4.73, 4.62), ('s', [], '6H', 2.43, 2.43), ('s', [], '3H', 2.25, 2.25)] | 26 | 13 | 26 |
10.1039_d3cc05531k | Cc1cc(C)c(C=NN(CC=Cc2ccccc2)c2ccccc2)c(C)c1 | 10 | 10 | [0.15616834 0.61171876 0.41147804 0.70468756] | [0.14857395 0.72343753 0.83124087 0.79453131] | 13C NMR | 101 MHz | CDCl3 | 147.9, 137.1, 136.6, 136.5, 133.3, 131.7, 130.3, 129.6, 129.3, 128.7, 127.8, 126.4, 121.7, 120.4, 114.6, 48.2, 21.9, 21.2 | null | [(147.9, None, None), (137.1, None, None), (136.6, None, None), (136.5, None, None), (133.3, None, None), (131.7, None, None), (130.3, None, None), (129.6, None, None), (129.3, None, None), (128.7, None, None), (127.8, None, None), (126.4, None, None), (121.7, None, None), (120.4, None, None), (114.6, None, None), (48.... | 25 | 18 | 18 |
10.1039_d3cc05531k | Cc1cccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)c1 | 11 | 11 | [0.15948226 0.23945313 0.42583834 0.3355469 ] | [0.14802163 0.36171876 0.83289784 0.43281251] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.38 (m, 5H), 7.36-7.26 (m, 4H), 7.26-7.19 (m, 3H), 7.19-7.13 (m, 1H), 7.04 (d, J = 7.6 Hz, 1H), 6.96-6.89 (m,1H), 6.44-6.35 (m, 1H), 6.24-6.15 (m, 1H), 4.67-4.56 (m, 2H), 2.34 (s, 3H) | null | [('m', [], '5H', 7.53, 7.38), ('m', [], '4H', 7.36, 7.26), ('m', [], '3H', 7.26, 7.19), ('m', [], '1H', 7.19, 7.13), ('d', ['7.6Hz'], '1H', 7.04, 7.04), ('m', [], '1H', 6.96, 6.89), ('m', [], '1H', 6.44, 6.35), ('m', [], '1H', 6.24, 6.15), ('m', [], '2H', 4.67, 4.56), ('s', [], '3H', 2.34, 2.34)] | 22 | 15 | 22 |
10.1039_d3cc05531k | Cc1cccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)c1 | 11 | 11 | [0.15948226 0.23945313 0.42583834 0.3355469 ] | [0.14802163 0.36171876 0.83289784 0.43281251] | 13C NMR | 101 MHz | CDCl3 | 175.6, 147.9, 147.2, 142.9, 142.1, 136.3, 130.2, 129.2, 129.2, 128.7, 127.6, 126.8, 126.6, 122.5, 114.6, 108.1, 56.0, 43.3, 19.7 | null | [(175.6, None, None), (147.9, None, None), (147.2, None, None), (142.9, None, None), (142.1, None, None), (136.3, None, None), (130.2, None, None), (129.2, None, None), (129.2, None, None), (128.7, None, None), (127.6, None, None), (126.8, None, None), (126.6, None, None), (122.5, None, None), (114.6, None, None), (108... | 23 | 19 | 19 |
10.1039_d3cc05531k | COc1cccc(C=NN(CC=Cc2ccccc2)c2ccccc2)c1 | 11 | 11 | [0.15851569 0.66953131 0.43522776 0.75703129] | [0.14802163 0.77890631 0.84836274 0.84921881] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.38 (m, 3H), 7.37-7.12 (m, 10H), 6.97-6.90 (m, 1H), 6.84-6.76 (m, 1H), 6.46-6.38 (m, 1H), 6.26-6.16 (m, 1H), 4.67-4.60 (m, 2H), 3.81 (s, 3H) | null | [('m', [], '3H', 7.45, 7.38), ('m', [], '10H', 7.37, 7.12), ('m', [], '1H', 6.97, 6.9), ('m', [], '1H', 6.84, 6.76), ('m', [], '1H', 6.46, 6.38), ('m', [], '1H', 6.26, 6.16), ('m', [], '2H', 4.67, 4.6), ('s', [], '3H', 3.81, 3.81)] | 22 | 15 | 22 |
10.1039_d3cc05531k | COc1cccc(C=NN(CC=Cc2ccccc2)c2ccccc2)c1 | 11 | 11 | [0.15851569 0.66953131 0.43522776 0.75703129] | [0.14802163 0.77890631 0.84836274 0.84921881] | 13C NMR | 101 MHz | CDCl3 | 156.0, 147.6, 138.2, 136.4, 132.3, 131.4, 129.7, 129.3, 128.7, 127.8, 126.5, 121.7, 120.9, 119.4, 115.0, 114.0, 110.8, 55.4, 48.6 | null | [(156.0, None, None), (147.6, None, None), (138.2, None, None), (136.4, None, None), (132.3, None, None), (131.4, None, None), (129.7, None, None), (129.3, None, None), (128.7, None, None), (127.8, None, None), (126.5, None, None), (121.7, None, None), (120.9, None, None), (119.4, None, None), (115.0, None, None), (114... | 23 | 19 | 19 |
10.1039_d3cc05531k | Fc1cccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)c1 | 12 | 12 | [0.15685874 0.26191407 0.41700123 0.35058597] | [0.14802163 0.37148439 0.84725811 0.44257813] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.09 (m, 13H), 7.00-6.83 (m, 2H), 6.41 (d, J = 16.0 Hz, 1H), 6.26-6.13 (m, 1H), 4.67-4.56 (m, 2H) | null | [('m', [], '13H', 7.48, 7.09), ('m', [], '2H', 7.0, 6.83), ('d', ['16.0Hz'], '1H', 6.41, 6.41), ('m', [], '1H', 6.26, 6.13), ('m', [], '2H', 4.67, 4.56)] | 19 | 14 | 19 |
10.1039_d3cc05531k | Fc1cccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)c1 | 12 | 12 | [0.15685874 0.26191407 0.41700123 0.35058597] | [0.14802163 0.37148439 0.84725811 0.44257813] | 13C NMR | 101 MHz | CDCl3 | 163.3 (d, J = 246.44 Hz), 147.5, 139.2 (d, J = 7.07 Hz), 136.3, 131.5, 131.0, 130.1 (d, J = 95.95 Hz), 129.3, 128.7, 128.0, 126.5, 122.4, 121.5, 121.2, 115.2, 114.7 (d, J = 21.21 Hz), 112.2 (d, J = 22.22 Hz), 48.6 | null | [(163.3, 'd', 246.44), (147.5, None, None), (139.2, 'd', 7.07), (136.3, None, None), (131.5, None, None), (131.0, None, None), (130.1, 'd', 95.95), (129.3, None, None), (128.7, None, None), (128.0, None, None), (126.5, None, None), (122.4, None, None), (121.5, None, None), (121.2, None, None), (115.2, None, None), (114... | 22 | 18 | 18 |
10.1039_d3cc05531k | Fc1cccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)c1 | 12 | 12 | [0.15685874 0.26191407 0.41700123 0.35058597] | [0.14802163 0.37148439 0.84725811 0.44257813] | 19F NMR | 376 MHz | CDCl3 | -113.1 | null | [(-113.1, None, None)] | 1 | 1 | 1 |
10.1039_d3cc05531k | Cc1ccccc1/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 12 | 12 | [0.16017266 0.71171878 0.40871644 0.80625006] | [0.14802163 0.83437501 0.8295839 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 7.91 (d, J = 7.6 Hz, 1H), 7.70 (s, 1H), 7.46-7.07 (m, 11H), 6.97-6.89 (m, 1H), 6.50-6.40 (m, 2H), 6.25-6.15 (m, 1H), 4.69-4.58 (m, 2H), 2.40 (d, J = 1.2 Hz, 3H) | null | [('d', ['7.6Hz'], '1H', 7.91, 7.91), ('s', [], '1H', 7.7, 7.7), ('m', [], '11H', 7.46, 7.07), ('m', [], '1H', 6.97, 6.89), ('m', [], '2H', 6.5, 6.4), ('m', [], '1H', 6.25, 6.15), ('m', [], '2H', 4.69, 4.58), ('d', ['1.2Hz'], '3H', 2.4, 2.4)] | 22 | 15 | 22 |
10.1039_d3cc05531k | Cc1ccccc1/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 12 | 12 | [0.16017266 0.71171878 0.40871644 0.80625006] | [0.14802163 0.83437501 0.8295839 0.90625007] | 13C NMR | 101 MHz | CDCl3 | 147.8, 136.5, 135.4, 134.6, 131.8, 131.6, 130.8, 129.3, 128.7, 127.8, 126.5, 126.3, 126.0, 121.7, 120.8, 115.0, 48.6, 20.2 | null | [(147.8, None, None), (136.5, None, None), (135.4, None, None), (134.6, None, None), (131.8, None, None), (131.6, None, None), (130.8, None, None), (129.3, None, None), (128.7, None, None), (127.8, None, None), (126.5, None, None), (126.3, None, None), (126.0, None, None), (121.7, None, None), (120.8, None, None), (115... | 23 | 19 | 18 |
10.1039_d3cc05531k | COc1ccccc1/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 13 | 13 | [0.16376273 0.31796877 0.39960316 0.4058594 ] | [0.14857395 0.42734377 0.84781045 0.49765627] | 1H NMR | 400 MHz | CDCl3 | 8.07 (dd, J = 8.0, 2.0 Hz, 1H), 7.90 (s, 1H), 7.46-7.36 (m, 2H), 7.35-7.09 (m, 8H), 7.01-6.84 (m, 2H), 7.01-6.86 (m,1H), 6.43 (d, J = 16.0 Hz, 1H), 6.24-6.13 (m, 1H), 4.68-4.57 (m, 2H), 3.72 (s, 3H) | null | [('dd', ['8.0Hz', '2.0Hz'], '1H', 8.07, 8.07), ('s', [], '1H', 7.9, 7.9), ('m', [], '2H', 7.46, 7.36), ('m', [], '8H', 7.35, 7.09), ('m', [], '2H', 7.01, 6.84), ('m', [], '1H', 7.01, 6.86), ('d', ['16.0Hz'], '1H', 6.43, 6.43), ('m', [], '1H', 6.24, 6.13), ('m', [], '2H', 4.68, 4.57), ('s', [], '3H', 3.72, 3.72)] | 22 | 15 | 22 |
10.1039_d3cc05531k | COc1ccccc1/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 13 | 13 | [0.16376273 0.31796877 0.39960316 0.4058594 ] | [0.14857395 0.42734377 0.84781045 0.49765627] | 13C NMR | 101 MHz | CDCl3 | 157.1, 147.9, 136.7, 131.5, 129.3, 129.1, 128.7, 128.5, 127.7, 126.6, 125.6, 125.4, 122.1, 120.6, 114.9, 111.2, 55.7, 48.4 | null | [(157.1, None, None), (147.9, None, None), (136.7, None, None), (131.5, None, None), (129.3, None, None), (129.1, None, None), (128.7, None, None), (128.5, None, None), (127.7, None, None), (126.6, None, None), (125.6, None, None), (125.4, None, None), (122.1, None, None), (120.6, None, None), (114.9, None, None), (111... | 23 | 19 | 18 |
10.1039_d3cc05531k | Fc1ccccc1/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 13 | 14 | [0.15326867 0.73984381 0.36922559 0.82031257] | [0.14691699 0.09423829 0.84725811 0.16455078] | 1H NMR | 400 MHz | CDCl3 | 8.10-8.01 (m, 1H), 7.70 (s, 1H), 7.48-7.07 (m, 11H), 7.06-6.90 (m, 2H), 6.51-6.41 (m,1H), 6.28-6.19 (m,1H), 4.75-4.63 (m, 2H) | null | [('m', [], '1H', 8.1, 8.01), ('s', [], '1H', 7.7, 7.7), ('m', [], '11H', 7.48, 7.07), ('m', [], '2H', 7.06, 6.9), ('m', [], '1H', 6.51, 6.41), ('m', [], '1H', 6.28, 6.19), ('m', [], '2H', 4.75, 4.63)] | 19 | 14 | 19 |
10.1039_d3cc05531k | Fc1ccccc1/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 13 | 14 | [0.15326867 0.73984381 0.36922559 0.82031257] | [0.14691699 0.09423829 0.84725811 0.16455078] | 13C NMR | 101 MHz | CDCl3 | 160.6 (d, J = 249.47 Hz), 147.5, 136.4, 131.7, 129.2, 129.1 (d, J = 8.08 Hz), 128.9, 128.6, 127.8, 126.5, 125.9, 125.3, 124.4 (d, J = 10.10 Hz), 124.3, 124.2, 121.3, 121.1 (d, J = 26.26 Hz), 115.6 (d, J = 21.21 Hz), 115.1, 48.5 | null | [(160.6, 'd', 249.47), (147.5, None, None), (136.4, None, None), (131.7, None, None), (129.2, None, None), (129.1, 'd', 8.08), (128.9, None, None), (128.6, None, None), (127.8, None, None), (126.5, None, None), (125.9, None, None), (125.3, None, None), (124.4, 'd', 10.1), (124.3, None, None), (124.2, None, None), (121.... | 22 | 18 | 20 |
10.1039_d3cc05531k | Fc1ccccc1/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 13 | 14 | [0.15326867 0.73984381 0.36922559 0.82031257] | [0.14691699 0.09423829 0.84725811 0.16455078] | 19F NMR | 376 MHz | CDCl3 | -122.5 | null | [(-122.5, None, None)] | 1 | 1 | 1 |
10.1039_d3cc05531k | Clc1ccccc1/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 14 | 14 | [0.16017266 0.44609378 0.39546077 0.53828129] | [0.14802163 0.55703126 0.84725811 0.62734376] | 1H NMR | 400 MHz | CDCl3 | 8.12-8.04 (m, 1H), 7.87 (s, 1H), 7.48-7.03 (m, 12H), 6.95 (t, J = 7.2 Hz, 1H), 6.47 (d, J = 16.0 Hz, 1H), 6.21-6.10 (m, 1H), 4.69-4.56 (m, 2H) | null | [('m', [], '1H', 8.12, 8.04), ('s', [], '1H', 7.87, 7.87), ('m', [], '12H', 7.48, 7.03), ('t', ['7.2Hz'], '1H', 6.95, 6.95), ('d', ['16.0Hz'], '1H', 6.47, 6.47), ('m', [], '1H', 6.21, 6.1), ('m', [], '2H', 4.69, 4.56)] | 19 | 14 | 19 |
10.1039_d3cc05531k | Clc1ccccc1/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 14 | 14 | [0.16017266 0.44609378 0.39546077 0.53828129] | [0.14802163 0.55703126 0.84725811 0.62734376] | 13C NMR | 101 MHz | CDCl3 | 147.5, 136.5, 134.0, 133.0, 132.3, 129.8, 129.4, 129.3, 128.7, 127.9, 127.0, 126.6, 126.5, 121.4, 121.3, 115.3, 48.8 | null | [(147.5, None, None), (136.5, None, None), (134.0, None, None), (133.0, None, None), (132.3, None, None), (129.8, None, None), (129.4, None, None), (129.3, None, None), (128.7, None, None), (127.9, None, None), (127.0, None, None), (126.6, None, None), (126.5, None, None), (121.4, None, None), (121.3, None, None), (115... | 22 | 18 | 17 |
10.1039_d3cc05531k | [N+](c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1)(=O)[O-] | 15 | 15 | [0.15630642 0.09169922 0.43909399 0.1866211 ] | [0.14802163 0.21484377 0.84836274 0.28437501] | 1H NMR | 400 MHz | CDCl3 | 8.23-8.07 (m, 2H), 7.84-7.65 (m, 2H), 7.51-7.13 (m, 10H), 7.02 (t, J = 7.2 Hz, 1H), 6.49-6.36 (m, 1H), 6.30-6.17 (m, 1H), 4.76-4.62 (m, 2H) | null | [('m', [], '2H', 8.23, 8.07), ('m', [], '2H', 7.84, 7.65), ('m', [], '10H', 7.51, 7.13), ('t', ['7.2Hz'], '1H', 7.02, 7.02), ('m', [], '1H', 6.49, 6.36), ('m', [], '1H', 6.3, 6.17), ('m', [], '2H', 4.76, 4.62)] | 19 | 12 | 19 |
10.1039_d3cc05531k | [N+](c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1)(=O)[O-] | 15 | 15 | [0.15630642 0.09169922 0.43909399 0.1866211 ] | [0.14802163 0.21484377 0.84836274 0.28437501] | 13C NMR | 101 MHz | CDCl3 | 147.0, 146.6, 143.1, 136.1, 131.8, 129.4, 128.7, 128.1, 126.5, 126.3, 124.1, 122.1, 120.9, 115.7, 49.0 | null | [(147.0, None, None), (146.6, None, None), (143.1, None, None), (136.1, None, None), (131.8, None, None), (129.4, None, None), (128.7, None, None), (128.1, None, None), (126.5, None, None), (126.3, None, None), (124.1, None, None), (122.1, None, None), (120.9, None, None), (115.7, None, None), (49.0, None, None)] | 22 | 16 | 15 |
10.1039_d3cc05531k | Oc1ccccc1/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 15 | 15 | [0.15589218 0.52773439 0.38993757 0.62148439] | [0.14802163 0.64921878 0.84781045 0.71953128] | 1H NMR | 400 MHz | CDCl3 | 11.45 (s, 1H), 7.62 (s, 1H), 7.43-7.09 (m, 11H), 7.04-6.95 (m, 2H), 6.88-6.81 (m, 1H), 6.53-6.42 (m, 1H), 6.30-6.18 (m, 1H), 4.70-4.63 (m, 2H) | null | [('s', [], '1H', 11.45, 11.45), ('s', [], '1H', 7.62, 7.62), ('m', [], '11H', 7.43, 7.09), ('m', [], '2H', 7.04, 6.95), ('m', [], '1H', 6.88, 6.81), ('m', [], '1H', 6.53, 6.42), ('m', [], '1H', 6.3, 6.18), ('m', [], '2H', 4.7, 4.63)] | 20 | 15 | 20 |
10.1039_d3cc05531k | Oc1ccccc1/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 15 | 15 | [0.15589218 0.52773439 0.38993757 0.62148439] | [0.14802163 0.64921878 0.84781045 0.71953128] | 13C NMR | 101 MHz | CDCl3 | 156.8, 146.7, 137.3, 136.1, 131.9, 129.7, 129.6, 129.5, 128.7, 128.0, 126.5, 121.9, 121.2, 119.5, 119.4, 116.6, 115.4, 49.3 | null | [(156.8, None, None), (146.7, None, None), (137.3, None, None), (136.1, None, None), (131.9, None, None), (129.7, None, None), (129.6, None, None), (129.5, None, None), (128.7, None, None), (128.0, None, None), (126.5, None, None), (121.9, None, None), (121.2, None, None), (119.5, None, None), (119.4, None, None), (116... | 22 | 18 | 18 |
10.1039_d3cc05531k | CN(C)c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 16 | 16 | [0.15603027 0.12324219 0.43329467 0.23027345] | [0.14802163 0.25078126 0.84836274 0.32187502] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.54 (m, 2H), 7.48 (s, 1H), 7.44-7.15 (m, 9H), 6.93-6.86 (m, 1H), 6.77-6.64 (m, 2H), 6.51-6.40 (m, 1H), 6.34-6.22 (m, 1H), 4.72-4.62 (m, 2H), 2.97 (s, 6H) | null | [('m', [], '2H', 7.62, 7.54), ('s', [], '1H', 7.48, 7.48), ('m', [], '9H', 7.44, 7.15), ('m', [], '1H', 6.93, 6.86), ('m', [], '2H', 6.77, 6.64), ('m', [], '1H', 6.51, 6.4), ('m', [], '1H', 6.34, 6.22), ('m', [], '2H', 4.72, 4.62), ('s', [], '6H', 2.97, 2.97)] | 25 | 13 | 25 |
10.1039_d3cc05531k | CN(C)c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1 | 16 | 16 | [0.15603027 0.12324219 0.43329467 0.23027345] | [0.14802163 0.25078126 0.84836274 0.32187502] | 13C NMR | 101 MHz | CDCl3 | 147.9, 136.6, 133.6, 131.1, 129.1, 128.6, 127.6, 127.4, 126.4, 122.4, 119.8, 114.4, 112.3, 48.5, 40.5 | null | [(147.9, None, None), (136.6, None, None), (133.6, None, None), (131.1, None, None), (129.1, None, None), (128.6, None, None), (127.6, None, None), (127.4, None, None), (126.4, None, None), (122.4, None, None), (119.8, None, None), (114.4, None, None), (112.3, None, None), (48.5, None, None), (40.5, None, None)] | 24 | 17 | 15 |
10.1039_d3cc05531k | O(c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1)C(F)(F)F | 16 | 16 | [0.15685874 0.55468754 0.44848346 0.65156254] | [0.14857395 0.66796882 0.84836274 0.73828132] | 1H NMR | 400 MHz | CDCl3 | 7.64 (dd, J = 8.8, 2.4 Hz, 2H), 7.54-7.11 (m, 12H), 6.95 (t, J = 7.2 Hz, 1H), 6.39 (dd, J = 16.0, 2.4 Hz, 1H), 6.24-6.11 (m, 1H), 4.58 (t, J = 2.8 Hz, 2H) | null | [('dd', ['8.8Hz', '2.4Hz'], '2H', 7.64, 7.64), ('m', [], '12H', 7.54, 7.11), ('t', ['7.2Hz'], '1H', 6.95, 6.95), ('dd', ['16.0Hz', '2.4Hz'], '1H', 6.39, 6.39), ('m', [], '1H', 6.24, 6.11), ('t', ['2.8Hz'], '2H', 4.58, 4.58)] | 19 | 12 | 19 |
10.1039_d3cc05531k | O(c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1)C(F)(F)F | 16 | 16 | [0.15685874 0.55468754 0.44848346 0.65156254] | [0.14857395 0.66796882 0.84836274 0.73828132] | 13C NMR | 101 MHz | CDCl3 | 148.8, 148.7, 147.6, 136.0, 131.5, 130.8, 129.4, 128.8, 128.0, 127.4, 126.5, 121.5, 121.3, 121.2, 120.7 (q, J = 515.10, 257.55 Hz), 115.2, 48.6 | null | [(148.8, None, None), (148.7, None, None), (147.6, None, None), (136.0, None, None), (131.5, None, None), (130.8, None, None), (129.4, None, None), (128.8, None, None), (128.0, None, None), (127.4, None, None), (126.5, None, None), (121.5, None, None), (121.3, None, None), (121.2, None, None), (120.7, 'q', [515.1, 257.... | 23 | 17 | 17 |
10.1039_d3cc05531k | O(c1ccc(/C=N/N(C/C=C/c2ccccc2)c2ccccc2)cc1)C(F)(F)F | 16 | 16 | [0.15685874 0.55468754 0.44848346 0.65156254] | [0.14857395 0.66796882 0.84836274 0.73828132] | 19F NMR | 376 MHz | CDCl3 | -57.5 | null | [(-57.5, None, None)] | 3 | 1 | 1 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1ccc2ccccc2c1)c1ccccc1 | 17 | 17 | [0.15906802 0.17734375 0.43798936 0.26640626] | [0.14802163 0.28808596 0.84836274 0.35839847] | 1H NMR | 400 MHz | CDCl3 | 8.64-8.51 (m, 1H), 8.19 (s, 1H), 8.01-7.93 (m, 1H), 7.89-7.71 (m, 2H), 7.58-7.15 (m, 12H), 7.02-6.93 (m, 1H), 6.61-6.49 (m, 1H), 6.36-6.25 (m, 1H), 4.85-4.70 (m, 2H) | null | [('m', [], '1H', 8.64, 8.51), ('s', [], '1H', 8.19, 8.19), ('m', [], '1H', 8.01, 7.93), ('m', [], '2H', 7.89, 7.71), ('m', [], '12H', 7.58, 7.15), ('m', [], '1H', 7.02, 6.93), ('m', [], '1H', 6.61, 6.49), ('m', [], '1H', 6.36, 6.25), ('m', [], '2H', 4.85, 4.7)] | 22 | 17 | 22 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1ccc2ccccc2c1)c1ccccc1 | 17 | 17 | [0.15906802 0.17734375 0.43798936 0.26640626] | [0.14802163 0.28808596 0.84836274 0.35839847] | 13C NMR | 101 MHz | CDCl3 | 147.7, 136.4, 134.1, 132.1, 131.8, 131.6, 130.7, 129.3, 128.8, 128.7, 128.4, 127.8, 126.5, 125.8, 125.7, 125.2, 124.0, 121.8, 120.9, 115.1, 48.7 | null | [(147.7, None, None), (136.4, None, None), (134.1, None, None), (132.1, None, None), (131.8, None, None), (131.6, None, None), (130.7, None, None), (129.3, None, None), (128.8, None, None), (128.7, None, None), (128.4, None, None), (127.8, None, None), (126.5, None, None), (125.8, None, None), (125.7, None, None), (125... | 26 | 22 | 21 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1cccc2ccccc12)c1ccccc1 | 17 | 17 | [0.16017266 0.60234378 0.3965654 0.71796879] | [0.14802163 0.74218757 0.84836274 0.81328128] | 1H NMR | 400 MHz | CDCl3 | 8.13-8.04 (m, 1H), 7.90-7.75 (m, 4H), 7.67 (s, 1H), 7.53-7.12 (m, 11H), 7.03-6.93 (m, 1H), 6.55-6.45 (m, 1H), 6.36-6.27 (m, 1H), 4.81-4.68 (m, 2H) | null | [('m', [], '1H', 8.13, 8.04), ('m', [], '4H', 7.9, 7.75), ('s', [], '1H', 7.67, 7.67), ('m', [], '11H', 7.53, 7.12), ('m', [], '1H', 7.03, 6.93), ('m', [], '1H', 6.55, 6.45), ('m', [], '1H', 6.36, 6.27), ('m', [], '2H', 4.81, 4.68)] | 22 | 17 | 22 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1cccc2ccccc12)c1ccccc1 | 17 | 17 | [0.16017266 0.60234378 0.3965654 0.71796879] | [0.14802163 0.74218757 0.84836274 0.81328128] | 13C NMR | 101 MHz | CDCl3 | 147.6, 136.4, 134.4, 133.6, 133.3, 132.6, 131.4, 129.2, 128.6, 128.3, 127.9, 127.8, 126.6, 126.4, 126.3, 125.9, 123.1, 121.8, 120.8, 115.0, 48.7 | null | [(147.6, None, None), (136.4, None, None), (134.4, None, None), (133.6, None, None), (133.3, None, None), (132.6, None, None), (131.4, None, None), (129.2, None, None), (128.6, None, None), (128.3, None, None), (127.9, None, None), (127.8, None, None), (126.6, None, None), (126.4, None, None), (126.3, None, None), (125... | 26 | 22 | 21 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1ccco1)c1ccccc1 | 18 | 18 | [0.16031073 0.24453126 0.38993757 0.33046876] | [0.1474693 0.3621094 0.84781045 0.4324219 ] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.12 (m, 11H), 6.93 (t, J = 7.2 Hz, 1H), 6.49 (d, J = 3.2 Hz, 1H), 6.45-6.34 (m, 2H), 6.29-6.16 (m, 1H), 4.68-4.57 (m, 2H) | null | [('m', [], '11H', 7.44, 7.12), ('t', ['7.2Hz'], '1H', 6.93, 6.93), ('d', ['3.2Hz'], '1H', 6.49, 6.49), ('m', [], '2H', 6.45, 6.34), ('m', [], '1H', 6.29, 6.16), ('m', [], '2H', 4.68, 4.57)] | 18 | 13 | 18 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1ccco1)c1ccccc1 | 18 | 18 | [0.16031073 0.24453126 0.38993757 0.33046876] | [0.1474693 0.3621094 0.84781045 0.4324219 ] | 13C NMR | 101 MHz | CDCl3 | 152.2, 147.4, 142.4, 136.4, 131.5, 129.2, 128.7, 127.8, 126.5, 123.4, 121.5, 121.1, 115.2, 111.6, 108.9, 48.7 | null | [(152.2, None, None), (147.4, None, None), (142.4, None, None), (136.4, None, None), (131.5, None, None), (129.2, None, None), (128.7, None, None), (127.8, None, None), (126.5, None, None), (123.4, None, None), (121.5, None, None), (121.1, None, None), (115.2, None, None), (111.6, None, None), (108.9, None, None), (48.... | 20 | 16 | 16 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1cccs1)c1ccccc1 | 18 | 18 | [0.15975842 0.65234375 0.39048989 0.73671876] | [0.1474693 0.77031253 0.84781045 0.84062503] | 1H NMR | 400 MHz | CDCl3 | 7.65 (s, 1H), 7.50-7.13 (m, 10H), 7.07-6.87 (m, 3H), 6.51-6.39 (m, 1H), 6.29-6.15 (m, 1H), 4.69-4.58 (m, 2H) | null | [('s', [], '1H', 7.65, 7.65), ('m', [], '10H', 7.5, 7.13), ('m', [], '3H', 7.07, 6.87), ('m', [], '1H', 6.51, 6.39), ('m', [], '1H', 6.29, 6.15), ('m', [], '2H', 4.69, 4.58)] | 18 | 13 | 18 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1cccs1)c1ccccc1 | 18 | 18 | [0.15975842 0.65234375 0.39048989 0.73671876] | [0.1474693 0.77031253 0.84781045 0.84062503] | 13C NMR | 101 MHz | CDCl3 | 147.3, 142.5, 136.4, 131.4, 129.2, 128.7, 127.8, 127.6, 127.3, 126.5, 125.9, 125.1, 121.6, 120.9, 114.9, 48.8 | null | [(147.3, None, None), (142.5, None, None), (136.4, None, None), (131.4, None, None), (129.2, None, None), (128.7, None, None), (127.8, None, None), (127.6, None, None), (127.3, None, None), (126.5, None, None), (125.9, None, None), (125.1, None, None), (121.6, None, None), (120.9, None, None), (114.9, None, None), (48.... | 20 | 16 | 16 |
10.1039_d3cc05531k | CCCC/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 19 | 19 | [0.15837762 0.24257814 0.41479195 0.3121094 ] | [0.14802163 0.34414064 0.84725811 0.41445314] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.22 (m, 8H), 7.22-7.15 (m, 1H), 6.90-6.77 (m, 2H), 6.40-6.31 (m, 1H), 6.20-6.10 (m, 1H), 4.52-4.41 (m, 2H), 2.41-2.28 (m, 2H), 1.59-1.46 (m, 2H), 1.36 (h, J = 7.2 Hz, 2H), 0.90 (t, J = 7.2 Hz, 3H) | null | [('m', [], '8H', 7.34, 7.22), ('m', [], '1H', 7.22, 7.15), ('m', [], '2H', 6.9, 6.77), ('m', [], '1H', 6.4, 6.31), ('m', [], '1H', 6.2, 6.1), ('m', [], '2H', 4.52, 4.41), ('m', [], '2H', 2.41, 2.28), ('m', [], '2H', 1.59, 1.46), ('hept', ['7.2Hz'], '2H', 1.36, 1.36), ('t', ['7.2Hz'], '3H', 0.9, 0.9)] | 24 | 14 | 24 |
10.1039_d3cc05531k | CCCC/C=N/N(C/C=C/c1ccccc1)c1ccccc1 | 19 | 19 | [0.15837762 0.24257814 0.41479195 0.3121094 ] | [0.14802163 0.34414064 0.84725811 0.41445314] | 13C NMR | 101 MHz | CDCl3 | 148.1, 136.9, 136.7, 131.1, 129.1, 128.6, 127.6, 126.5, 126.4, 122.6, 119.8, 114.3, 48.5, 32.8, 29.7, 22.4, 14.1 | null | [(148.1, None, None), (136.9, None, None), (136.7, None, None), (131.1, None, None), (129.1, None, None), (128.6, None, None), (127.6, None, None), (126.5, None, None), (126.4, None, None), (122.6, None, None), (119.8, None, None), (114.3, None, None), (48.5, None, None), (32.8, None, None), (29.7, None, None), (22.4, ... | 20 | 16 | 17 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/Cc1ccccc1)c1ccccc1 | 19 | 19 | [0.15796338 0.65976568 0.41810586 0.72773442] | [0.14802163 0.76093754 0.84781045 0.83125004] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.05 (m, 14H), 6.93-6.79 (m, 2H), 6.40-6.25 (m, 1H), 6.12-5.97 (m, 1H), 4.50-4.34 (m, 2H), 3.72-3.60 (m, 2H) | null | [('m', [], '14H', 7.48, 7.05), ('m', [], '2H', 6.93, 6.79), ('m', [], '1H', 6.4, 6.25), ('m', [], '1H', 6.12, 5.97), ('m', [], '2H', 4.5, 4.34), ('m', [], '2H', 3.72, 3.6)] | 22 | 14 | 22 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/Cc1ccccc1)c1ccccc1 | 19 | 19 | [0.15796338 0.65976568 0.41810586 0.72773442] | [0.14802163 0.76093754 0.84781045 0.83125004] | 13C NMR | 101 MHz | CDCl3 | 148.0, 138.7, 136.7, 134.8, 131.4, 129.3, 129.1, 128.8, 128.7, 127.8, 126.6, 126.5, 122.5, 120.3, 114.7, 48.5, 39.7 | null | [(148.0, None, None), (138.7, None, None), (136.7, None, None), (134.8, None, None), (131.4, None, None), (129.3, None, None), (129.1, None, None), (128.8, None, None), (128.7, None, None), (127.8, None, None), (126.6, None, None), (126.5, None, None), (122.5, None, None), (120.3, None, None), (114.7, None, None), (48.... | 23 | 17 | 17 |
10.1039_d3cc05531k | C/C(=C\CCC(C/C=N/N(C1C=CC=CC=1)C/C=C/C1C=CC=CC=1)C)/C | 20 | 20 | [0.15533987 0.65195318 0.47444246 0.7214844 ] | [0.14802163 0.75156256 0.84725811 0.82187506] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.10 (m, 9H), 6.92-6.75 (m, 2H), 6.41-6.31 (m,1H), 6.19-6.08 (m,1H), 5.13-4.97 (m, 1H), 4.58-4.42 (m, 2H), 2.41-2.28 (m,1H), 2.25-2.13 (m, 1H), 2.08-1.89 (m, 2H), 1.79-1.62 (m, 4H), 1.57 (s, 2H), 1.46-1.12 (m, 3H), 0.92 (d, J = 6.8 Hz, 3H) | null | [('m', [], '9H', 7.42, 7.1), ('m', [], '2H', 6.92, 6.75), ('m', [], '1H', 6.41, 6.31), ('m', [], '1H', 6.19, 6.08), ('m', [], '1H', 5.13, 4.97), ('m', [], '2H', 4.58, 4.42), ('m', [], '1H', 2.41, 2.28), ('m', [], '1H', 2.25, 2.13), ('m', [], '2H', 2.08, 1.89), ('m', [], '4H', 1.79, 1.62), ('s', [], '2H', 1.57, 1.57), (... | 32 | 17 | 32 |
10.1039_d3cc05531k | C/C(=C\CCC(C/C=N/N(C1C=CC=CC=1)C/C=C/C1C=CC=CC=1)C)/C | 20 | 20 | [0.15533987 0.65195318 0.47444246 0.7214844 ] | [0.14802163 0.75156256 0.84725811 0.82187506] | 13C NMR | 101 MHz | CDCl3 | 148.1, 136.6, 135.9, 131.3, 131.1, 129.1, 128.6, 127.6, 126.4, 124.8, 122.4, 119.8, 114.4, 48.5, 40.2, 36.9, 31.8, 25.9, 25.6, 19.7, 17.8 | null | [(148.1, None, None), (136.6, None, None), (135.9, None, None), (131.3, None, None), (131.1, None, None), (129.1, None, None), (128.6, None, None), (127.6, None, None), (126.4, None, None), (124.8, None, None), (122.4, None, None), (119.8, None, None), (114.4, None, None), (48.5, None, None), (40.2, None, None), (36.9,... | 25 | 20 | 21 |
10.1039_d3cc05531k | CCn1c2ccccc2c2ccc(/C=N/N(C/C=C/c3ccccc3)c3ccccc3)cc21 | 21 | 21 | [0.15796338 0.29218751 0.44627415 0.41171877] | [0.14802163 0.43632815 0.83068853 0.50664065] | 1H NMR | 400 MHz | CDCl3 | 8.35-8.29 (m, 1H), 8.15-8.08 (m, 1H), 7.96-7.88 (m, 1H), 7.73 (s, 1H), 7.51-7.41 (m, 3H), 7.41-7.32 (m, 6H), 7.31-7.15 (m, 4H), 6.89-7.00 (m, 1H), 6.56-6.46 (m, 1H), 6.40-6.26 (m, 1H), 4.79-4.65 (m, 2H), 4.32 (q, J = 7.2 Hz, 2H), 1.40 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 8.35, 8.29), ('m', [], '1H', 8.15, 8.08), ('m', [], '1H', 7.96, 7.88), ('s', [], '1H', 7.73, 7.73), ('m', [], '3H', 7.51, 7.41), ('m', [], '6H', 7.41, 7.32), ('m', [], '4H', 7.31, 7.15), ('m', [], '1H', 7.0, 6.89), ('m', [], '1H', 6.56, 6.46), ('m', [], '1H', 6.4, 6.26), ('m', [], '2H', 4.79, 4.65), ('... | 27 | 19 | 27 |
10.1039_d3cc05531k | CCn1c2ccccc2c2ccc(/C=N/N(C/C=C/c3ccccc3)c3ccccc3)cc21 | 21 | 21 | [0.15796338 0.29218751 0.44627415 0.41171877] | [0.14802163 0.43632815 0.83068853 0.50664065] | 13C NMR | 101 MHz | CDCl3 | 147.9, 140.4, 140.0, 136.5, 134.2, 131.3, 129.2, 128.6, 127.9, 127.7, 126.5, 125.8, 124.1, 123.2, 122.3, 120.6, 120.2, 119.1, 118.9, 114.7, 108.7, 48.7, 37.7, 13.9 | null | [(147.9, None, None), (140.4, None, None), (140.0, None, None), (136.5, None, None), (134.2, None, None), (131.3, None, None), (129.2, None, None), (128.6, None, None), (127.9, None, None), (127.7, None, None), (126.5, None, None), (125.8, None, None), (124.1, None, None), (123.2, None, None), (122.3, None, None), (120... | 30 | 26 | 24 |
10.1039_d3cc05531k | Cc1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1 | 22 | 22 | [0.15699682 0.09614259 0.38551901 0.19960939] | [0.14857395 0.21640625 0.84781045 0.28671877] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.61 (m, 2H), 7.40 (s, 1H), 7.35-7.07 (m, 12H), 6.45-6.32 (m, 1H), 6.22-6.11 (m, 1H), 4.62-4.48 (m, 2H), 2.28 (s, 3H) | null | [('m', [], '2H', 7.7, 7.61), ('s', [], '1H', 7.4, 7.4), ('m', [], '12H', 7.35, 7.07), ('m', [], '1H', 6.45, 6.32), ('m', [], '1H', 6.22, 6.11), ('m', [], '2H', 4.62, 4.48), ('s', [], '3H', 2.28, 2.28)] | 22 | 13 | 22 |
10.1039_d3cc05531k | Cc1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1 | 22 | 22 | [0.15699682 0.09614259 0.38551901 0.19960939] | [0.14857395 0.21640625 0.84781045 0.28671877] | 13C NMR | 101 MHz | CDCl3 | 145.7, 137.0, 136.6, 132.0, 131.4, 130.3, 129.9, 128.8, 127.9, 126.6, 126.3, 122.1, 115.3, 48.8, 20.8 | null | [(145.7, None, None), (137.0, None, None), (136.6, None, None), (132.0, None, None), (131.4, None, None), (130.3, None, None), (129.9, None, None), (128.8, None, None), (127.9, None, None), (126.6, None, None), (126.3, None, None), (122.1, None, None), (115.3, None, None), (48.8, None, None), (20.8, None, None)] | 23 | 17 | 15 |
10.1039_d3cc05531k | Fc1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1 | 22 | 22 | [0.16017266 0.49687503 0.39490845 0.6039063 ] | [0.14802163 0.62421879 0.84836274 0.69453129] | 1H NMR | 400 MHz | CDCl3 | 7.73-7.58 (m, 2H), 7.43 (s, 1H), 7.37-7.11 (m, 10H), 7.05-6.94 (m, 2H), 6.45-6.35 (m, 1H), 6.27-6.13 (m, 1H), 4.63-4.50 (m, 2H) | null | [('m', [], '2H', 7.73, 7.58), ('s', [], '1H', 7.43, 7.43), ('m', [], '10H', 7.37, 7.11), ('m', [], '2H', 7.05, 6.94), ('m', [], '1H', 6.45, 6.35), ('m', [], '1H', 6.27, 6.13), ('m', [], '2H', 4.63, 4.5)] | 19 | 12 | 19 |
10.1039_d3cc05531k | Fc1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1 | 22 | 22 | [0.16017266 0.49687503 0.39490845 0.6039063 ] | [0.14802163 0.62421879 0.84836274 0.69453129] | 13C NMR | 101 MHz | CDCl3 | 157.9 (d, J = 239.37 Hz), 144.2, 136.6, 136.4, 132.6, 131.5, 128.7, 128.6, 128.0, 126.5, 126.3, 121.7, 116.3 (d, J = 7.07 Hz), 115.7 (d, J = 22.22 Hz), 49.1 | null | [(157.9, 'd', 239.37), (144.2, None, None), (136.6, None, None), (136.4, None, None), (132.6, None, None), (131.5, None, None), (128.7, None, None), (128.6, None, None), (128.0, None, None), (126.5, None, None), (126.3, None, None), (121.7, None, None), (116.3, 'd', 7.07), (115.7, 'd', 22.22), (49.1, None, None)] | 22 | 16 | 15 |
10.1039_d3cc05531k | Fc1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1 | 22 | 22 | [0.16017266 0.49687503 0.39490845 0.6039063 ] | [0.14802163 0.62421879 0.84836274 0.69453129] | 19F NMR | 376 MHz | CDCl3 | -123.9 | null | [(-123.9, None, None)] | 1 | 1 | 1 |
10.1039_d3cc05531k | Clc1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1 | 23 | 23 | [0.16514353 0.12246094 0.40098396 0.22968751] | [0.14802163 0.25078126 0.83289784 0.32148438] | 1H NMR | 400 MHz | CDCl3 | 7.72-7.61 (m, 2H), 7.47 (s, 1H), 7.38-7.13 (m, 12H), 6.38 (dt, J = 16.0, 2.0 Hz, 1H), 6.23-6.13 (m, 1H), 4.63-4.54 (m, 2H) | null | [('m', [], '2H', 7.72, 7.61), ('s', [], '1H', 7.47, 7.47), ('m', [], '12H', 7.38, 7.13), ('dt', ['16.0Hz', '2.0Hz'], '1H', 6.38, 6.38), ('m', [], '1H', 6.23, 6.13), ('m', [], '2H', 4.63, 4.54)] | 19 | 12 | 19 |
10.1039_d3cc05531k | Clc1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1 | 23 | 23 | [0.16514353 0.12246094 0.40098396 0.22968751] | [0.14802163 0.25078126 0.83289784 0.32148438] | 13C NMR | 101 MHz | CDCl3 | 146.2, 136.4, 136.3, 133.2, 131.5, 129.1, 128.7, 128.3, 127.9, 126.5, 126.4, 125.6, 121.3, 116.0, 48.4 | null | [(146.2, None, None), (136.4, None, None), (136.3, None, None), (133.2, None, None), (131.5, None, None), (129.1, None, None), (128.7, None, None), (128.3, None, None), (127.9, None, None), (126.5, None, None), (126.4, None, None), (125.6, None, None), (121.3, None, None), (116.0, None, None), (48.4, None, None)] | 22 | 16 | 15 |
10.1039_d3cc05531k | Brc1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1 | 23 | 23 | [0.16472929 0.53046879 0.39987933 0.63984379] | [0.1474693 0.65859376 0.83289784 0.72890626] | 1H NMR | 400 MHz | CDCl3 | 7.71-7.60 (m, 2H), 7.54-7.11 (m, 13H), 6.42-6.30 (m, 1H), 6.20-6.12 (m, 1H), 4.62-4.50 (m, 2H) | null | [('m', [], '2H', 7.71, 7.6), ('m', [], '13H', 7.54, 7.11), ('m', [], '1H', 6.42, 6.3), ('m', [], '1H', 6.2, 6.12), ('m', [], '2H', 4.62, 4.5)] | 19 | 12 | 19 |
10.1039_d3cc05531k | Brc1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1 | 23 | 23 | [0.16472929 0.53046879 0.39987933 0.63984379] | [0.1474693 0.65859376 0.83289784 0.72890626] | 13C NMR | 101 MHz | CDCl3 | 146.7, 136.4, 136.3, 133.4, 132.0, 131.6, 128.8, 128.4, 128.0, 126.6, 126.5, 121.3, 116.4, 113.0, 48.2 | null | [(146.7, None, None), (136.4, None, None), (136.3, None, None), (133.4, None, None), (132.0, None, None), (131.6, None, None), (128.8, None, None), (128.4, None, None), (128.0, None, None), (126.6, None, None), (126.5, None, None), (121.3, None, None), (116.4, None, None), (113.0, None, None), (48.2, None, None)] | 22 | 16 | 15 |
10.1039_d3cc05531k | Cc1cccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 24 | 24 | [0.16459122 0.12382814 0.40043165 0.21171876] | [0.14857395 0.23164063 0.84781045 0.30117189] | 1H NMR | 400 MHz | CDCl3 | 7.74-7.60 (m, 2H), 7.45 (s, 1H), 7.40-7.08 (m, 11H), 6.81-6.73 (m, 1H), 6.48-6.38 (m, 1H), 6.28-6.16 (m, 1H), 4.67-4.58 (m, 2H), 2.37 (s, 3H) | null | [('m', [], '2H', 7.74, 7.6), ('s', [], '1H', 7.45, 7.45), ('m', [], '11H', 7.4, 7.08), ('m', [], '1H', 6.81, 6.73), ('m', [], '1H', 6.48, 6.38), ('m', [], '1H', 6.28, 6.16), ('m', [], '2H', 4.67, 4.58), ('s', [], '3H', 2.37, 2.37)] | 22 | 15 | 22 |
10.1039_d3cc05531k | Cc1cccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 24 | 24 | [0.16459122 0.12382814 0.40043165 0.21171876] | [0.14857395 0.23164063 0.84781045 0.30117189] | 13C NMR | 101 MHz | CDCl3 | 147.8, 139.0, 136.8, 136.5, 132.4, 131.4, 129.1, 128.7, 128.7, 127.9, 126.5, 126.3, 122.0, 121.8, 115.7, 112.3, 48.7, 22.0 | null | [(147.8, None, None), (139.0, None, None), (136.8, None, None), (136.5, None, None), (132.4, None, None), (131.4, None, None), (129.1, None, None), (128.7, None, None), (128.7, None, None), (127.9, None, None), (126.5, None, None), (126.3, None, None), (122.0, None, None), (121.8, None, None), (115.7, None, None), (112... | 23 | 19 | 18 |
10.1039_d3cc05531k | Fc1cccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 25 | 25 | [0.16376273 0.09399415 0.40015548 0.18652346] | [0.14857395 0.2044922 0.84781045 0.27558594] | 1H NMR | 400 MHz | CDCl3 | 7.73-7.61 (m, 2H), 7.49 (s, 1H), 7.41-7.11 (m, 10H), 7.09-6.99 (m, 1H), 6.67-6.55 (m, 1H), 6.45-6.32 (m, 1H), 6.25-6.12 (m, 1H), 4.70-4.51 (m, 2H) | null | [('m', [], '2H', 7.73, 7.61), ('s', [], '1H', 7.49, 7.49), ('m', [], '10H', 7.41, 7.11), ('m', [], '1H', 7.09, 6.99), ('m', [], '1H', 6.67, 6.55), ('m', [], '1H', 6.45, 6.32), ('m', [], '1H', 6.25, 6.12), ('m', [], '2H', 4.7, 4.51)] | 19 | 14 | 19 |
10.1039_d3cc05531k | Fc1cccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 25 | 25 | [0.16376273 0.09399415 0.40015548 0.18652346] | [0.14857395 0.2044922 0.84781045 0.27558594] | 13C NMR | 101 MHz | CDCl3 | 164.0 (d, J = 243.41 Hz), 149.3 (d, J = 11.11 Hz), 136.3, 133.6, 131.6, 130.3 (d, J = 9.09 Hz), 128.7, 128.4, 127.9, 126.5, 121.3, 109.9, 107.1 (d, J = 22.22 Hz), 102.2 (d, J = 27.27 Hz), 48.3 | null | [(164.0, 'd', 243.41), (149.3, 'd', 11.11), (136.3, None, None), (133.6, None, None), (131.6, None, None), (130.3, 'd', 9.09), (128.7, None, None), (128.4, None, None), (127.9, None, None), (126.5, None, None), (121.3, None, None), (109.9, None, None), (107.1, 'd', 22.22), (102.2, 'd', 27.27), (48.3, None, None)] | 22 | 18 | 15 |
10.1039_d3cc05531k | Fc1cccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 25 | 25 | [0.16376273 0.09399415 0.40015548 0.18652346] | [0.14857395 0.2044922 0.84781045 0.27558594] | 19F NMR | 376 MHz | CDCl3 | -112.0 | null | [(-112.0, None, None)] | 1 | 1 | 1 |
10.1039_d3cc05531k | Clc1cccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 25 | 25 | [0.16252002 0.56640629 0.39767005 0.65859376] | [0.14857395 0.67734381 0.83289784 0.74765631] | 1H NMR | 400 MHz | CDCl3 | 7.76-7.60 (m, 2H), 7.53-7.42 (m, 2H), 7.40-7.13 (m, 10H), 6.94-6.83 (m, 1H), 6.45-6.32 (m, 1H), 6.22-6.12 (m, 1H), 4.68-4.52 (m, 2H) | null | [('m', [], '2H', 7.76, 7.6), ('m', [], '2H', 7.53, 7.42), ('m', [], '10H', 7.4, 7.13), ('m', [], '1H', 6.94, 6.83), ('m', [], '1H', 6.45, 6.32), ('m', [], '1H', 6.22, 6.12), ('m', [], '2H', 4.68, 4.52)] | 19 | 14 | 19 |
10.1039_d3cc05531k | Clc1cccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 25 | 25 | [0.16252002 0.56640629 0.39767005 0.65859376] | [0.14857395 0.67734381 0.83289784 0.74765631] | 13C NMR | 101 MHz | CDCl3 | 148.7, 136.2, 135.1, 133.8, 131.6, 130.2, 128.7, 128.4, 128.0, 126.5, 121.2, 120.5, 114.9, 112.64, 48.2 | null | [(148.7, None, None), (136.2, None, None), (135.1, None, None), (133.8, None, None), (131.6, None, None), (130.2, None, None), (128.7, None, None), (128.4, None, None), (128.0, None, None), (126.5, None, None), (121.2, None, None), (120.5, None, None), (114.9, None, None), (112.64, None, None), (48.2, None, None)] | 22 | 18 | 15 |
10.1039_d3cc05531k | Brc1cccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 26 | 26 | [0.15962033 0.17929688 0.39711774 0.27109377] | [0.14912627 0.28808596 0.84836274 0.35839847] | 1H NMR | 400 MHz | CDCl3 | 7.73-7.64 (m, 2H), 7.63-7.59 (m, 1H), 7.51 (s, 1H), 7.40-7.11 (m, 10H), 7.08-6.99 (m, 1H), 6.46-6.33 (m, 1H), 6.28-6.14 (m, 1H), 4.70-4.58 (m, 2H) | null | [('m', [], '2H', 7.73, 7.64), ('m', [], '1H', 7.63, 7.59), ('s', [], '1H', 7.51, 7.51), ('m', [], '10H', 7.4, 7.11), ('m', [], '1H', 7.08, 6.99), ('m', [], '1H', 6.46, 6.33), ('m', [], '1H', 6.28, 6.14), ('m', [], '2H', 4.7, 4.58)] | 19 | 14 | 19 |
10.1039_d3cc05531k | Brc1cccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 26 | 26 | [0.15962033 0.17929688 0.39711774 0.27109377] | [0.14912627 0.28808596 0.84836274 0.35839847] | 13C NMR | 101 MHz | CDCl3 | 148.7, 136.2, 136.1, 133.8, 131.5, 130.4, 128.7, 128.4, 127.9, 126.5, 123.4, 123.3, 121.1, 117.7, 113.1, 48.3 | null | [(148.7, None, None), (136.2, None, None), (136.1, None, None), (133.8, None, None), (131.5, None, None), (130.4, None, None), (128.7, None, None), (128.4, None, None), (127.9, None, None), (126.5, None, None), (123.4, None, None), (123.3, None, None), (121.1, None, None), (117.7, None, None), (113.1, None, None), (48.... | 22 | 18 | 16 |
10.1039_d3cc05531k | Cc1ccccc1N(C/C=C/c1ccccc1)/N=C/c1ccccc1 | 26 | 26 | [0.16459122 0.59570316 0.39711774 0.68320318] | [0.14857395 0.70156251 0.84836274 0.77187501] | 1H NMR | 400 MHz | CDCl3 | 7.57-7.46 (m, 2H), 7.36-7.30 (m, 2H), 7.29-7.22 (m, 5H), 7.22-7.11 (m, 5H), 7.08 (s, 1H), 6.59-6.47 (m, 1H), 6.43-6.29 (m, 1H), 4.51-4.39 (m, 2H), 2.27 (s, 3H) | null | [('m', [], '2H', 7.57, 7.46), ('m', [], '2H', 7.36, 7.3), ('m', [], '5H', 7.29, 7.22), ('m', [], '5H', 7.22, 7.11), ('s', [], '1H', 7.08, 7.08), ('m', [], '1H', 6.59, 6.47), ('m', [], '1H', 6.43, 6.29), ('m', [], '2H', 4.51, 4.39), ('s', [], '3H', 2.27, 2.27)] | 22 | 15 | 22 |
10.1039_d3cc05531k | Cc1ccccc1N(C/C=C/c1ccccc1)/N=C/c1ccccc1 | 26 | 26 | [0.16459122 0.59570316 0.39711774 0.68320318] | [0.14857395 0.70156251 0.84836274 0.77187501] | 13C NMR | 101 MHz | CDCl3 | 145.1, 137.1, 136.9, 135.4, 133.4, 132.3, 131.3, 128.7, 128.6, 127.7, 127.6, 127.3, 126.7, 126.5, 126.3, 125.8, 125.6, 57.7, 18.8 | null | [(145.1, None, None), (137.1, None, None), (136.9, None, None), (135.4, None, None), (133.4, None, None), (132.3, None, None), (131.3, None, None), (128.7, None, None), (128.6, None, None), (127.7, None, None), (127.6, None, None), (127.3, None, None), (126.7, None, None), (126.5, None, None), (126.3, None, None), (125... | 23 | 19 | 19 |
10.1039_d3cc05531k | Fc1ccccc1N(C/C=C/c1ccccc1)/N=C/c1ccccc1 | 27 | 27 | [0.15879186 0.15703126 0.3979462 0.24804689] | [0.1474693 0.26953127 0.84891508 0.33984379] | 1H NMR | 400 MHz | CDCl3 | 7.77-7.45 (m, 5H), 7.42-6.91 (m, 10H), 6.64-6.47 (m, 1H), 6.34-6.19 (m, 1H), 4.61-4.45 (m, 2H) | null | [('m', [], '5H', 7.77, 7.45), ('m', [], '10H', 7.42, 6.91), ('m', [], '1H', 6.64, 6.47), ('m', [], '1H', 6.34, 6.19), ('m', [], '2H', 4.61, 4.45)] | 19 | 14 | 19 |
10.1039_d3cc05531k | Fc1ccccc1N(C/C=C/c1ccccc1)/N=C/c1ccccc1 | 27 | 27 | [0.15879186 0.15703126 0.3979462 0.24804689] | [0.1474693 0.26953127 0.84891508 0.33984379] | 13C NMR | 101 MHz | CDCl3 | 154.9 (d, J = 248.46 Hz), 136.7 (d, J = 39.39 Hz), 134.8, 132.2, 128.0 (d, J = 40.4 Hz), 126.5 (d, J = 24.24 Hz), 125.1, 125.0, 124.8, 124.2, 116.8 (d, J = 21.21 Hz), 54.7 | null | [(154.9, 'd', 248.46), (136.7, 'd', 39.39), (134.8, None, None), (132.2, None, None), (128.0, 'd', 40.4), (126.5, 'd', 24.24), (125.1, None, None), (125.0, None, None), (124.8, None, None), (124.2, None, None), (116.8, 'd', 21.21), (54.7, None, None)] | 22 | 18 | 12 |
10.1039_d3cc05531k | Fc1ccccc1N(C/C=C/c1ccccc1)/N=C/c1ccccc1 | 27 | 27 | [0.15879186 0.15703126 0.3979462 0.24804689] | [0.1474693 0.26953127 0.84891508 0.33984379] | 19F NMR | 376 MHz | CDCl3 | -122.1 | null | [(-122.1, None, None)] | 1 | 1 | 1 |
10.1039_d3cc05531k | Fc1cc(F)cc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 27 | 27 | [0.15934418 0.60195318 0.39573694 0.69570314] | [0.14802163 0.71484382 0.84836274 0.78515632] | 1H NMR | 400 MHz | CDCl3 | 7.73-7.61 (m, 2H), 7.50 (s, 1H), 7.39-7.13 (m, 8H), 6.96-6.83 (m, 2H), 6.41-6.30 (m, 2H), 6.18-6.09 (m, 1H), 4.59-4.48 (m, 2H) | null | [('m', [], '2H', 7.73, 7.61), ('s', [], '1H', 7.5, 7.5), ('m', [], '8H', 7.39, 7.13), ('m', [], '2H', 6.96, 6.83), ('m', [], '2H', 6.41, 6.3), ('m', [], '1H', 6.18, 6.09), ('m', [], '2H', 4.59, 4.48)] | 18 | 12 | 18 |
10.1039_d3cc05531k | Fc1cc(F)cc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 27 | 27 | [0.15934418 0.60195318 0.39573694 0.69570314] | [0.14802163 0.71484382 0.84836274 0.78515632] | 13C NMR | 101 MHz | CDCl3 | 165.2 (d, J = 15.15 Hz), 162.8 (d, J = 16.16 Hz), 149.7 (t, J = 13.13 Hz), 136.1, 135.9, 134.7, 131.8, 128.8, 128.7, 128.1, 126.7, 126.6, 120.8, 97.5 (d, J = 30.3 Hz), 97.5 (d, J = 12.12 Hz), 95.4 (t, J = 26.26 Hz), 48.0 | null | [(165.2, 'd', 15.15), (162.8, 'd', 16.16), (149.7, 't', 13.13), (136.1, None, None), (135.9, None, None), (134.7, None, None), (131.8, None, None), (128.8, None, None), (128.7, None, None), (128.1, None, None), (126.7, None, None), (126.6, None, None), (120.8, None, None), (97.5, 'd', 30.3), (97.5, 'd', 12.12), (95.4, ... | 22 | 16 | 17 |
10.1039_d3cc05531k | Fc1cc(F)cc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)c1 | 27 | 27 | [0.15934418 0.60195318 0.39573694 0.69570314] | [0.14802163 0.71484382 0.84836274 0.78515632] | 19F NMR | 376 MHz | CDCl3 | -109.3 | null | [(-109.3, None, None)] | 2 | 1 | 1 |
10.1039_d3cc05531k | C(c1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1)(F)(F)F | 28 | 28 | [0.15989649 0.28945314 0.39628925 0.39726565] | [0.14802163 0.41796879 0.84836274 0.48828129] | 1H NMR | 400 MHz | CDCl3 | 7.78-7.67 (m, 2H), 7.62-7.52 (m, 3H), 7.51-7.42 (m, 2H), 7.43-7.13 (m, 8H), 6.51-6.35 (m, 1H), 6.31-6.19 (m, 1H), 4.72 (s, 2H) | null | [('m', [], '2H', 7.78, 7.67), ('m', [], '3H', 7.62, 7.52), ('m', [], '2H', 7.51, 7.42), ('m', [], '8H', 7.43, 7.13), ('m', [], '1H', 6.51, 6.35), ('m', [], '1H', 6.31, 6.19), ('s', [], '2H', 4.72, 4.72)] | 19 | 12 | 19 |
10.1039_d3cc05531k | C(c1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1)(F)(F)F | 28 | 28 | [0.15989649 0.28945314 0.39628925 0.39726565] | [0.14802163 0.41796879 0.84836274 0.48828129] | 13C NMR | 101 MHz | CDCl3 | 149.7, 136.1, 136.0, 134.5, 131.7, 128.7, 128.6, 128.0, 126.5, 126.4, 124.9 (q, J = 543.38 Hz, 271.69 Hz), 122.0 (q, J = 65.65 Hz, 33.33 Hz), 120.8, 114.0, 47.9 | null | [(149.7, None, None), (136.1, None, None), (136.0, None, None), (134.5, None, None), (131.7, None, None), (128.7, None, None), (128.6, None, None), (128.0, None, None), (126.5, None, None), (126.4, None, None), (124.9, 'q', [543.38, 271.69]), (122.0, 'q', [65.65, 33.33]), (120.8, None, None), (114.0, None, None), (47.9... | 23 | 17 | 15 |
10.1039_d3cc05531k | C(c1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1)(F)(F)F | 28 | 28 | [0.15989649 0.28945314 0.39628925 0.39726565] | [0.14802163 0.41796879 0.84836274 0.48828129] | 19F NMR | 376 MHz | CDCl3 | -61.3 | null | [(-61.3, None, None)] | 3 | 1 | 1 |
10.1039_d3cc05531k | O(c1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1)C(F)(F)F | 28 | 28 | [0.16182962 0.74687503 0.39546077 0.85468754] | [0.1474693 0.87187503 0.84725811 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 8.0 Hz, 2H), 7.48 (s, 1H), 7.41-7.12 (m, 12H), 6.39 (d, J = 16.0 Hz, 1H), 6.25-6.13 (m, 1H), 4.67-4.54 (m, 2H) | null | [('d', ['8.0Hz'], '2H', 7.66, 7.66), ('s', [], '1H', 7.48, 7.48), ('m', [], '12H', 7.41, 7.12), ('d', ['16.0Hz'], '1H', 6.39, 6.39), ('m', [], '1H', 6.25, 6.13), ('m', [], '2H', 4.67, 4.54)] | 19 | 12 | 19 |
10.1039_d3cc05531k | O(c1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1)C(F)(F)F | 28 | 28 | [0.16182962 0.74687503 0.39546077 0.85468754] | [0.1474693 0.87187503 0.84725811 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 146.3, 143.0, 136.3, 136.2, 133.4, 131.6, 128.7, 128.3, 128.0, 126.5, 126.4, 122.2, 122.1, 121.3, 120.8 (q, J = 513.08 Hz, 256.54 Hz), 115.4, 48.4 | null | [(146.3, None, None), (143.0, None, None), (136.3, None, None), (136.2, None, None), (133.4, None, None), (131.6, None, None), (128.7, None, None), (128.3, None, None), (128.0, None, None), (126.5, None, None), (126.4, None, None), (122.2, None, None), (122.1, None, None), (121.3, None, None), (120.8, 'q', [513.08, 256... | 23 | 17 | 17 |
10.1039_d3cc05531k | O(c1ccc(N(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1)C(F)(F)F | 28 | 28 | [0.16182962 0.74687503 0.39546077 0.85468754] | [0.1474693 0.87187503 0.84725811 0.88750003] | 19F NMR | 376 MHz | CDCl3 | -58.1 | null | [(-58.1, None, None)] | 3 | 1 | 1 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1ccccc1)c1cccc2ccccc12 | 29 | 29 | [0.15851569 0.40000002 0.39435614 0.48906253] | [0.14802163 0.5105469 0.84836274 0.5808594 ] | 1H NMR | 400 MHz | CDCl3 | 8.14-8.01 (m, 1H), 7.88-7.76 (m, 1H), 7.69 (d, J = 8.0 Hz, 1H), 7.57-7.08 (m, 15H), 6.54 (d, J = 16.0 Hz, 1H), 6.46-6.34 (m, 1H), 4.64-4.49 (m, 2H) | null | [('m', [], '1H', 8.14, 8.01), ('m', [], '1H', 7.88, 7.76), ('d', ['8.0Hz'], '1H', 7.69, 7.69), ('m', [], '15H', 7.57, 7.08), ('d', ['16.0Hz'], '1H', 6.54, 6.54), ('m', [], '1H', 6.46, 6.34), ('m', [], '2H', 4.64, 4.49)] | 22 | 17 | 22 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1ccccc1)c1cccc2ccccc12 | 29 | 29 | [0.15851569 0.40000002 0.39435614 0.48906253] | [0.14802163 0.5105469 0.84836274 0.5808594 ] | 13C NMR | 101 MHz | CDCl3 | 143.6, 137.1, 136.8, 135.1, 135.0, 132.5, 130.1, 128.8, 128.7, 127.8, 127.1, 126.7, 126.6, 126.5, 126.2, 126.1, 125.7, 124.1, 123.7, 58.4 | null | [(143.6, None, None), (137.1, None, None), (136.8, None, None), (135.1, None, None), (135.0, None, None), (132.5, None, None), (130.1, None, None), (128.8, None, None), (128.7, None, None), (127.8, None, None), (127.1, None, None), (126.7, None, None), (126.6, None, None), (126.5, None, None), (126.2, None, None), (126... | 26 | 22 | 20 |
10.1039_d3cc05531k | COc1ccc(CN(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1 | 29 | 30 | [0.16390082 0.80546878 0.39822237 0.90078126] | [0.14802163 0.09379883 0.84836274 0.16445314] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.47 (m, 2H), 7.38-7.11 (m, 11H), 6.87-6.78 (m, 2H), 6.52-6.39 (m, 1H), 6.28-6.15 (m, 1H), 4.45 (s, 2H), 4.08-3.98 (m, 2H), 3.72 (s, 3H) | null | [('m', [], '2H', 7.6, 7.47), ('m', [], '11H', 7.38, 7.11), ('m', [], '2H', 6.87, 6.78), ('m', [], '1H', 6.52, 6.39), ('m', [], '1H', 6.28, 6.15), ('s', [], '2H', 4.45, 4.45), ('m', [], '2H', 4.08, 3.98), ('s', [], '3H', 3.72, 3.72)] | 24 | 14 | 24 |
10.1039_d3cc05531k | COc1ccc(CN(C/C=C/c2ccccc2)/N=C/c2ccccc2)cc1 | 29 | 30 | [0.16390082 0.80546878 0.39822237 0.90078126] | [0.14802163 0.09379883 0.84836274 0.16445314] | 13C NMR | 101 MHz | CDCl3 | 156.0, 137.2, 137.0, 132.6, 132.1, 129.8, 129.1, 128.7, 128.6, 127.7, 127.4, 126.5, 125.7, 125.1, 114.1, 57.3, 55.5, 55.4 | null | [(156.0, None, None), (137.2, None, None), (137.0, None, None), (132.6, None, None), (132.1, None, None), (129.8, None, None), (129.1, None, None), (128.7, None, None), (128.6, None, None), (127.7, None, None), (127.4, None, None), (126.5, None, None), (125.7, None, None), (125.1, None, None), (114.1, None, None), (57.... | 24 | 18 | 18 |
10.1039_d3cc05531k | Fc1ccccc1CN(C/C=C/c1ccccc1)/N=C/c1ccccc1 | 30 | 30 | [0.16238193 0.40000002 0.39767005 0.49140629] | [0.14857395 0.5105469 0.84781045 0.5808594 ] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 7.2 Hz, 2H), 7.39-7.21 (m, 8H), 7.20-7.10 (m, 3H), 7.08-6.95 (m, 2H), 6.49 (d, J = 16.0 Hz, 1H), 6.31-6.15 (m, 1H), 4.56 (s, 2H), 4.16-4.03 (m, 2H) | null | [('d', ['7.2Hz'], '2H', 7.52, 7.52), ('m', [], '8H', 7.39, 7.21), ('m', [], '3H', 7.2, 7.1), ('m', [], '2H', 7.08, 6.95), ('d', ['16.0Hz'], '1H', 6.49, 6.49), ('m', [], '1H', 6.31, 6.15), ('s', [], '2H', 4.56, 4.56), ('m', [], '2H', 4.16, 4.03)] | 21 | 15 | 21 |
10.1039_d3cc05531k | Fc1ccccc1CN(C/C=C/c1ccccc1)/N=C/c1ccccc1 | 30 | 30 | [0.16238193 0.40000002 0.39767005 0.49140629] | [0.14857395 0.5105469 0.84781045 0.5808594 ] | 13C NMR | 101 MHz | CDCl3 | 160.8 (d, J = 246.44 Hz), 137.1, 137.0, 132.8, 132.3, 130.2 (d, J = 4.04 Hz), 129.0 (d, J = 8.08 Hz), 128.8, 128.7, 127.8, 127.5, 126.6, 125.8, 125.0, 124.8, 124.4 (d, J = 4.04 Hz), 115.5 (d, J = 21.21 Hz), 56.5, 51.0 | null | [(160.8, 'd', 246.44), (137.1, None, None), (137.0, None, None), (132.8, None, None), (132.3, None, None), (130.2, 'd', 4.04), (129.0, 'd', 8.08), (128.8, None, None), (128.7, None, None), (127.8, None, None), (127.5, None, None), (126.6, None, None), (125.8, None, None), (125.0, None, None), (124.8, None, None), (124.... | 23 | 19 | 19 |
10.1039_d3cc05531k | Fc1ccccc1CN(C/C=C/c1ccccc1)/N=C/c1ccccc1 | 30 | 30 | [0.16238193 0.40000002 0.39767005 0.49140629] | [0.14857395 0.5105469 0.84781045 0.5808594 ] | 19F NMR | 376 MHz | CDCl3 | -117.8 | null | [(-117.8, None, None)] | 1 | 1 | 1 |
10.1039_d3cc05531k | CC(C)(C)N(C/C=C/c1ccccc1)/N=C/c1ccccc1 | 31 | 31 | [0.15892994 0.10566407 0.3910422 0.17539063] | [0.14802163 0.2046875 0.84836274 0.27578126] | 1H NMR | 400 MHz | CDCl3 | 7.56-7.47 (m, 2H), 7.34-7.29 (m, 2H), 7.28-7.19 (m, 5H), 7.18-7.09 (m, 2H), 6.49 (d, J = 16.0 Hz, 1H), 6.28-6.12 (m, 1H), 3.99-3.85 (m, 2H), 1.34 (s, 9H) | null | [('m', [], '2H', 7.56, 7.47), ('m', [], '2H', 7.34, 7.29), ('m', [], '5H', 7.28, 7.19), ('m', [], '2H', 7.18, 7.09), ('d', ['16.0Hz'], '1H', 6.49, 6.49), ('m', [], '1H', 6.28, 6.12), ('m', [], '2H', 3.99, 3.85), ('s', [], '9H', 1.34, 1.34)] | 24 | 11 | 24 |
10.1039_d3cc05531k | CC(C)(C)N(C/C=C/c1ccccc1)/N=C/c1ccccc1 | 31 | 31 | [0.15892994 0.10566407 0.3910422 0.17539063] | [0.14802163 0.2046875 0.84836274 0.27578126] | 13C NMR | 101 MHz | CDCl3 | 138.3, 137.3, 130.4, 129.4, 128.7, 128.6, 127.5, 126.8, 126.5, 126.2, 125.5, 60.0, 48.4, 28.5 | null | [(138.3, None, None), (137.3, None, None), (130.4, None, None), (129.4, None, None), (128.7, None, None), (128.6, None, None), (127.5, None, None), (126.8, None, None), (126.5, None, None), (126.2, None, None), (125.5, None, None), (60.0, None, None), (48.4, None, None), (28.5, None, None)] | 20 | 14 | 14 |
10.1039_d3cc05531k | C(=C/c1ccccc1)\CN(/N=C/c1ccccc1)C1CCCCC1 | 31 | 31 | [0.15906802 0.51132815 0.39325148 0.60195318] | [0.14802163 0.62187503 0.84836274 0.69218753] | 1H NMR | 400 MHz | CDCl3 | 7.57-7.47 (m, 2H), 7.39-7.10 (m, 9H), 6.58-6.49 (m, 1H), 6.29-6.17 (m, 1H), 4.07-3.96 (m, 2H), 3.38-3.22 (m, 1H), 2.02-1.90 (m, 2H), 1.88-1.78 (m, 2H), 1.72-1.48 (m, 3H), 1.42-1.06 (m, 3H) | null | [('m', [], '2H', 7.57, 7.47), ('m', [], '9H', 7.39, 7.1), ('m', [], '1H', 6.58, 6.49), ('m', [], '1H', 6.29, 6.17), ('m', [], '2H', 4.07, 3.96), ('m', [], '1H', 3.38, 3.22), ('m', [], '2H', 2.02, 1.9), ('m', [], '2H', 1.88, 1.78), ('m', [], '3H', 1.72, 1.48), ('m', [], '3H', 1.42, 1.06)] | 26 | 14 | 26 |
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