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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_ol500864r | CC(C)(C)c1nc2ccccc2n1Cc1ccccc1 | 26 | 26 | [0.14940243 0.56796877 0.28085448 0.66015625] | [0.14802163 0.67734381 0.84836274 0.83046876] | 1H NMR | 300 MHz | CDCl3 | 7.79 (d, J = 7.9 Hz, 1H), 7.32-7.25 (m, 3H), 7.19 (dd, J = 8.0, 1.1 Hz, 1H), 7.15-7.07 (m, 1H), 7.02-6.90 (m, 3H), 5.61 (s, 2H), 1.51 (s, 9H) | null | [('d', ['7.9Hz'], '1H', 7.79, 7.79), ('m', [], '3H', 7.32, 7.25), ('dd', ['8.0Hz', '1.1Hz'], '1H', 7.19, 7.19), ('m', [], '1H', 7.15, 7.07), ('m', [], '3H', 7.02, 6.9), ('s', [], '2H', 5.61, 5.61), ('s', [], '9H', 1.51, 1.51)] | 20 | 9 | 20 |
10.1021_ol500864r | CC(C)(C)c1nc2ccccc2n1Cc1ccccc1 | 26 | 26 | [0.14940243 0.56796877 0.28085448 0.66015625] | [0.14802163 0.67734381 0.84836274 0.83046876] | 13C NMR | 125 MHz | CDCl3 | 161.07, 141.59, 136.58, 136.16, 128.77, 127.42, 125.57, 122.33, 121.86, 119.43, 109.85, 48.60, 34.03, 29.72 | null | [(161.07, None, None), (141.59, None, None), (136.58, None, None), (136.16, None, None), (128.77, None, None), (127.42, None, None), (125.57, None, None), (122.33, None, None), (121.86, None, None), (119.43, None, None), (109.85, None, None), (48.6, None, None), (34.03, None, None), (29.72, None, None)] | 18 | 14 | 14 |
10.1021_ol500864r | Brc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 27 | 27 | [0.15050707 0.09482422 0.33774339 0.18720704] | [0.14802163 0.2046875 0.84946742 0.35820315] | 1H NMR | 300 MHz | CDCl3 | 7.72 (d, J = 8.5 Hz, 1H), 7.69-7.61 (m, 2H), 7.50-7.29 (m, 8H), 7.08 (dd, J = 7.2, 1.7 Hz, 2H), 5.42 (s, 2H) | null | [('d', ['8.5Hz'], '1H', 7.72, 7.72), ('m', [], '2H', 7.69, 7.61), ('m', [], '8H', 7.5, 7.29), ('dd', ['7.2Hz', '1.7Hz'], '2H', 7.08, 7.08), ('s', [], '2H', 5.42, 5.42)] | 15 | 10 | 15 |
10.1021_ol500864r | Brc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 27 | 27 | [0.15050707 0.09482422 0.33774339 0.18720704] | [0.14802163 0.2046875 0.84946742 0.35820315] | 13C NMR | 125 MHz | CDCl3 | 155.10, 142.38, 137.40, 136.03, 130.44, 129.78, 129.46, 129.42, 129.09, 128.24, 126.33, 126.07, 121.49, 116.44, 113.71, 48.69 | null | [(155.1, None, None), (142.38, None, None), (137.4, None, None), (136.03, None, None), (130.44, None, None), (129.78, None, None), (129.46, None, None), (129.42, None, None), (129.09, None, None), (128.24, None, None), (126.33, None, None), (126.07, None, None), (121.49, None, None), (116.44, None, None), (113.71, None... | 20 | 16 | 16 |
10.1021_ol500864r | Clc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 27 | 27 | [0.15105939 0.40078126 0.33719105 0.49296878] | [0.14691699 0.51015626 0.84781045 0.66484378] | 1H NMR | 300 MHz | CD3OD | 7.73-7.62 (m, 3H), 7.58-7.49 (m, 3H), 7.45-7.41 (m, 1H), 7.35-7.24 (m, 4H), 7.02 (d, J = 7.7 Hz, 2H), 5.53 (s, 2H) | null | [('m', [], '3H', 7.73, 7.62), ('m', [], '3H', 7.58, 7.49), ('m', [], '1H', 7.45, 7.41), ('m', [], '4H', 7.35, 7.24), ('d', ['7.7Hz'], '2H', 7.02, 7.02), ('s', [], '2H', 5.53, 5.53)] | 15 | 10 | 15 |
10.1021_ol500864r | Clc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 27 | 27 | [0.15105939 0.40078126 0.33719105 0.49296878] | [0.14691699 0.51015626 0.84781045 0.66484378] | 13C NMR | 125 MHz | CDCl3 | 154.97, 141.76, 136.67, 135.78, 130.15, 129.57, 129.18, 129.16, 128.82, 128.68, 127.97, 125.83, 123.40, 120.81, 110.53, 48.45 | null | [(154.97, None, None), (141.76, None, None), (136.67, None, None), (135.78, None, None), (130.15, None, None), (129.57, None, None), (129.18, None, None), (129.16, None, None), (128.82, None, None), (128.68, None, None), (127.97, None, None), (125.83, None, None), (123.4, None, None), (120.81, None, None), (110.53, Non... | 20 | 16 | 16 |
10.1021_ol500864r | Fc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 27 | 27 | [0.15078323 0.70703132 0.3308394 0.79921876] | [0.14802163 0.81718753 0.84946742 0.91406257] | 1H NMR | 300 MHz | CDCl3 | 7.76 (dd, J = 8.7, 4.9 Hz, 1H), 7.65 (dd, J = 5.2, 1.9 Hz, 2H), 7.50-7.41 (m, 3H), 7.33 (d, J = 5.8 Hz, 3H), 7.12-6.99 (m, 3H), 6.90-6.82 (m, 1H), 5.40 (s, 2H) | null | [('dd', ['8.7Hz', '4.9Hz'], '1H', 7.76, 7.76), ('dd', ['5.2Hz', '1.9Hz'], '2H', 7.65, 7.65), ('m', [], '3H', 7.5, 7.41), ('d', ['5.8Hz'], '3H', 7.33, 7.33), ('m', [], '3H', 7.12, 6.99), ('m', [], '1H', 6.9, 6.82), ('s', [], '2H', 5.4, 5.4)] | 15 | 10 | 15 |
10.1021_ol500864r | Fc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 27 | 27 | [0.15078323 0.70703132 0.3308394 0.79921876] | [0.14802163 0.81718753 0.84946742 0.91406257] | 13C NMR | 125 MHz | CDCl3 | 159.71 (d, J = 240.4 Hz), 154.87, 139.51, 136.21, 136.11, 135.80, 130.00, 129.76, 129.13, 128.80, 127.94, 125.91, 120.69 (d, J = 10.0 Hz), 111.03 (d, J = 25.0 Hz) | null | [(159.71, 'd', 240.4), (154.87, None, None), (139.51, None, None), (136.21, None, None), (136.11, None, None), (135.8, None, None), (130.0, None, None), (129.76, None, None), (129.13, None, None), (128.8, None, None), (127.94, None, None), (125.91, None, None), (120.69, 'd', 10.0), (111.03, 'd', 25.0)] | 20 | 16 | 14 |
10.1021_ol500864r | Fc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 27 | 27 | [0.15078323 0.70703132 0.3308394 0.79921876] | [0.14802163 0.81718753 0.84946742 0.91406257] | 19F NMR | 471 MHz | CDCl3 | -118.17 (dd, J = 13.4, 8.9 Hz) | null | [(-118.17, 'dd', [13.4, 8.9])] | 1 | 1 | 1 |
10.1021_ol500864r | O(C)c1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 28 | 28 | [0.15078323 0.23359376 0.35624609 0.32578127] | [0.1474693 0.34375004 0.84836274 0.52578126] | 1H NMR | 300 MHz | CDCl3 | 7.74 (d, J = 8.8 Hz, 1H), 7.67-7.60 (m, 2H), 7.47-7.38 (m, 3H), 7.37-7.27 (m, 3H), 7.10 (dd, J = 7.8, 1.7 Hz, 2H), 6.93 (dd, J = 8.8, 2.4 Hz, 1H), 6.64 (d, J = 2.3 Hz, 1H), 5.40 (s, 2H), 3.76 (s, 3H) | null | [('d', ['8.8Hz'], '1H', 7.74, 7.74), ('m', [], '2H', 7.67, 7.6), ('m', [], '3H', 7.47, 7.38), ('m', [], '3H', 7.37, 7.27), ('dd', ['7.8Hz', '1.7Hz'], '2H', 7.1, 7.1), ('dd', ['8.8Hz', '2.4Hz'], '1H', 6.93, 6.93), ('d', ['2.3Hz'], '1H', 6.64, 6.64), ('s', [], '2H', 5.4, 5.4), ('s', [], '3H', 3.76, 3.76)] | 18 | 11 | 18 |
10.1021_ol500864r | O(C)c1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 28 | 28 | [0.15078323 0.23359376 0.35624609 0.32578127] | [0.1474693 0.34375004 0.84836274 0.52578126] | 13C NMR | 125 MHz | CDCl3 | 156.75, 153.44, 137.66, 136.75, 136.30, 130.14, 129.65, 129.08, 129.06, 128.69, 127.74, 125.94, 120.43, 111.62, 94.22, 55.83, 48.34 | null | [(156.75, None, None), (153.44, None, None), (137.66, None, None), (136.75, None, None), (136.3, None, None), (130.14, None, None), (129.65, None, None), (129.08, None, None), (129.06, None, None), (128.69, None, None), (127.74, None, None), (125.94, None, None), (120.43, None, None), (111.62, None, None), (94.22, None... | 21 | 17 | 17 |
10.1021_ol500864r | Cc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 28 | 28 | [0.15105939 0.56796877 0.32614466 0.66015625] | [0.1474693 0.67734381 0.84836274 0.83046876] | 1H NMR | 300 MHz | CDCl3 | 7.74 (d, J = 8.1 Hz, 1H), 7.66 (d, J = 4.9 Hz, 2H), 7.44-7.32 (m, 6H), 7.15-7.12 (m, 3H), 7.00 (s, 1H), 5.42 (s, 2H), 2.43 (s, 3H) | null | [('d', ['8.1Hz'], '1H', 7.74, 7.74), ('d', ['4.9Hz'], '2H', 7.66, 7.66), ('m', [], '6H', 7.44, 7.32), ('m', [], '3H', 7.15, 7.12), ('s', [], '1H', 7.0, 7.0), ('s', [], '2H', 5.42, 5.42), ('s', [], '3H', 2.43, 2.43)] | 18 | 11 | 18 |
10.1021_ol500864r | Cc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 28 | 28 | [0.15105939 0.56796877 0.32614466 0.66015625] | [0.1474693 0.67734381 0.84836274 0.83046876] | 13C NMR | 125 MHz | CDCl3 | 153.89, 141.39, 136.76, 136.54, 133.36, 130.34, 130.00, 129.40, 129.29, 128.93, 127.93, 126.11, 124.56, 119.68, 110.52, 48.46, 22.09 | null | [(153.89, None, None), (141.39, None, None), (136.76, None, None), (136.54, None, None), (133.36, None, None), (130.34, None, None), (130.0, None, None), (129.4, None, None), (129.29, None, None), (128.93, None, None), (127.93, None, None), (126.11, None, None), (124.56, None, None), (119.68, None, None), (110.52, None... | 21 | 17 | 17 |
10.1021_ol500864r | Cc1cccc2nc(-c3ccccc3)n(Cc3ccccc3)c12 | 29 | 29 | [0.38110047 0.09077149 0.53685458 0.18769532] | [0.1474693 0.22382813 0.84836274 0.37656252] | 1H NMR | 300 MHz | CDCl3 | 7.74 (d, J = 8.5 Hz, 1H), 7.71-7.63 (m, 3H), 7.48-7.38 (m, 5H), 7.09 (dd, J = 10.5, 2.0 Hz, 4H), 5.43 (s, 2H), 2.50 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 7.74, 7.74), ('m', [], '3H', 7.71, 7.63), ('m', [], '5H', 7.48, 7.38), ('dd', ['10.5Hz', '2.0Hz'], '4H', 7.09, 7.09), ('s', [], '2H', 5.43, 5.43), ('s', [], '3H', 2.5, 2.5)] | 18 | 11 | 18 |
10.1021_ol500864r | Cc1cccc2nc(-c3ccccc3)n(Cc3ccccc3)c12 | 29 | 29 | [0.38110047 0.09077149 0.53685458 0.18769532] | [0.1474693 0.22382813 0.84836274 0.37656252] | 13C NMR | 125 MHz | CDCl3 | 154.05, 143.39, 136.47, 134.11, 132.38, 130.10, 129.37, 129.21, 129.01, 128.71, 127.71, 125.93, 124.51, 122.72, 119.70, 48.34, 18.20 | null | [(154.05, None, None), (143.39, None, None), (136.47, None, None), (134.11, None, None), (132.38, None, None), (130.1, None, None), (129.37, None, None), (129.21, None, None), (129.01, None, None), (128.71, None, None), (127.71, None, None), (125.93, None, None), (124.51, None, None), (122.72, None, None), (119.7, None... | 21 | 17 | 17 |
10.1021_ol500864r | CC(C)(C)c1cccc2nc(-c3ccccc3)n(Cc3ccccc3)c12 | 29 | 29 | [0.40650716 0.42500001 0.56226124 0.52031253] | [0.14802163 0.56640629 0.84836274 0.74687503] | 1H NMR | 300 MHz | CDCl3 | 7.78 (dd, J = 7.8, 1.4 Hz, 1H), 7.48-7.39 (m, 4H), 7.31 (dd, J = 5.3, 1.9 Hz, 3H), 7.14 (d, J = 8.0 Hz, 2H), 7.08-7.01 (m, 3H), 5.84 (s, 2H), 1.53 (s, 9H) | null | [('dd', ['7.8Hz', '1.4Hz'], '1H', 7.78, 7.78), ('m', [], '4H', 7.48, 7.39), ('dd', ['5.3Hz', '1.9Hz'], '3H', 7.31, 7.31), ('d', ['8.0Hz'], '2H', 7.14, 7.14), ('m', [], '3H', 7.08, 7.01), ('s', [], '2H', 5.84, 5.84), ('s', [], '9H', 1.53, 1.53)] | 24 | 11 | 24 |
10.1021_ol500864r | CC(C)(C)c1cccc2nc(-c3ccccc3)n(Cc3ccccc3)c12 | 29 | 29 | [0.40650716 0.42500001 0.56226124 0.52031253] | [0.14802163 0.56640629 0.84836274 0.74687503] | 13C NMR | 125 MHz | CDCl3 | 157.37, 144.93, 137.96, 136.28, 134.62, 131.29, 129.75, 129.42, 129.01, 128.47, 128.29, 127.06, 125.21, 121.66, 119.09, 52.07, 34.39, 31.89 | null | [(157.37, None, None), (144.93, None, None), (137.96, None, None), (136.28, None, None), (134.62, None, None), (131.29, None, None), (129.75, None, None), (129.42, None, None), (129.01, None, None), (128.47, None, None), (128.29, None, None), (127.06, None, None), (125.21, None, None), (121.66, None, None), (119.09, No... | 24 | 18 | 18 |
10.1021_ol500864r | Cc1c(Cl)ccc2c1nc(-c1ccccc1)n2Cc1ccccc1 | 29 | 29 | [0.15105939 0.78164064 0.33663874 0.89062507] | [0.14967859 0.89843757 0.84781045 0.91406257] | 1H NMR | 300 MHz | CDCl3 | 7.65 (dd, J = 7.5, 2.1 Hz, 2H), 7.49-7.39 (m, 3H), 7.35-7.27 (m, 3H), 7.20 (d, J = 8.7 Hz, 1H), 7.08-7.01 (m, 2H), 6.94 (d, J = 8.5 Hz, 1H), 5.39 (s, 2H), 2.75 (s, 3H) | null | [('dd', ['7.5Hz', '2.1Hz'], '2H', 7.65, 7.65), ('m', [], '3H', 7.49, 7.39), ('m', [], '3H', 7.35, 7.27), ('d', ['8.7Hz'], '1H', 7.2, 7.2), ('m', [], '2H', 7.08, 7.01), ('d', ['8.5Hz'], '1H', 6.94, 6.94), ('s', [], '2H', 5.39, 5.39), ('s', [], '3H', 2.75, 2.75)] | 17 | 10 | 17 |
10.1021_ol500864r | Cc1c(Cl)ccc2c1nc(-c1ccccc1)n2Cc1ccccc1 | 29 | 29 | [0.15105939 0.78164064 0.33663874 0.89062507] | [0.14967859 0.89843757 0.84781045 0.91406257] | 13C NMR | 125 MHz | CDCl3 | 154.41, 143.42, 136.10, 134.02, 129.98, 129.92, 129.32, 129.05, 128.79, 128.09, 127.83, 125.91, 123.79, 108.48, 48.39, 14.12 | null | [(154.41, None, None), (143.42, None, None), (136.1, None, None), (134.02, None, None), (129.98, None, None), (129.92, None, None), (129.32, None, None), (129.05, None, None), (128.79, None, None), (128.09, None, None), (127.83, None, None), (125.91, None, None), (123.79, None, None), (108.48, None, None), (48.39, None... | 21 | 17 | 16 |
10.1021_ol500864r | CCn1c(-c2ccccc2)nc2ccccc21 | 30 | 30 | [0.15078323 0.28476565 0.30708965 0.34882813] | [0.1474693 0.36250001 0.84891508 0.51562504] | 1H NMR | 300 MHz | CDCl3 | 7.86-7.79 (m, 1H), 7.76-7.67 (m, 2H), 7.56-7.47 (m, 3H), 7.42 (dt, J = 8.0, 2.6 Hz, 1H), 7.35-7.27 (m, 2H), 4.28 (q, J = 7.2 Hz, 2H), 1.47 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 7.86, 7.79), ('m', [], '2H', 7.76, 7.67), ('m', [], '3H', 7.56, 7.47), ('dt', ['8.0Hz', '2.6Hz'], '1H', 7.42, 7.42), ('m', [], '2H', 7.35, 7.27), ('q', ['7.2Hz'], '2H', 4.28, 4.28), ('t', ['7.2Hz'], '3H', 1.47, 1.47)] | 14 | 9 | 14 |
10.1021_ol500864r | CCn1c(-c2ccccc2)nc2ccccc21 | 30 | 30 | [0.15078323 0.28476565 0.30708965 0.34882813] | [0.1474693 0.36250001 0.84891508 0.51562504] | 13C NMR | 125 MHz | CDCl3 | 153.43, 143.08, 135.29, 130.46, 129.73, 129.22, 128.70, 122.68, 122.35, 119.91, 109.91, 39.57, 15.25 | null | [(153.43, None, None), (143.08, None, None), (135.29, None, None), (130.46, None, None), (129.73, None, None), (129.22, None, None), (128.7, None, None), (122.68, None, None), (122.35, None, None), (119.91, None, None), (109.91, None, None), (39.57, None, None), (15.25, None, None)] | 15 | 13 | 13 |
10.1021_ol500864r | C=CCn1c(-c2ccccc2)nc2ccccc21 | 30 | 30 | [0.15078323 0.55625002 0.30543268 0.63593754] | [0.1474693 0.6484375 0.85057205 0.80390629] | 1H NMR | 300 MHz | CDCl3 | 7.91-7.81 (m, 1H), 7.78-7.75 (m, 2H), 7.59-7.44 (m, 3H), 7.41-7.26 (m, 3H), 6.13-6.00 (m, 1H), 5.37-5.25 (m, 1H), 5.16-5.00 (m, 1H), 4.83-4.81 (m, 2H) | null | [('m', [], '1H', 7.91, 7.81), ('m', [], '2H', 7.78, 7.75), ('m', [], '3H', 7.59, 7.44), ('m', [], '3H', 7.41, 7.26), ('m', [], '1H', 6.13, 6.0), ('m', [], '1H', 5.37, 5.25), ('m', [], '1H', 5.16, 5.0), ('m', [], '2H', 4.83, 4.81)] | 14 | 10 | 14 |
10.1021_ol500864r | C=CCn1c(-c2ccccc2)nc2ccccc21 | 30 | 30 | [0.15078323 0.55625002 0.30543268 0.63593754] | [0.1474693 0.6484375 0.85057205 0.80390629] | 13C NMR | 125 MHz | CDCl3 | 154.03, 143.22, 136.11, 132.54, 130.26, 130.09, 129.39, 128.90, 123.08, 122.76, 120.10, 117.66, 110.57, 47.34 | null | [(154.03, None, None), (143.22, None, None), (136.11, None, None), (132.54, None, None), (130.26, None, None), (130.09, None, None), (129.39, None, None), (128.9, None, None), (123.08, None, None), (122.76, None, None), (120.1, None, None), (117.66, None, None), (110.57, None, None), (47.34, None, None)] | 16 | 14 | 14 |
10.1021_ol500864r | c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1 | 31 | 31 | [0.15050707 0.09003907 0.30708965 0.17421876] | [0.14802163 0.18593751 0.84725811 0.31171876] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 8.1 Hz, 1H), 7.59 (d, J = 7.6 Hz, 2H), 7.51 (m, 3H), 7.42-7.28 (m, 8H) | null | [('d', ['8.1Hz'], '1H', 7.92, 7.92), ('d', ['7.6Hz'], '2H', 7.59, 7.59), ('m', [], '3H', 7.51, 7.51), ('m', [], '8H', 7.42, 7.28)] | 14 | 10 | 14 |
10.1021_ol500864r | O(CC)c1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 31 | 31 | [0.15133554 0.35546879 0.34823744 0.44609378] | [0.14802163 0.46484379 0.84836274 0.64609381] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 8.8 Hz, 1H), 7.71-7.60 (m, 2H), 7.49-7.40 (m, 3H), 7.38-7.27 (m, 3H), 7.12 (d, J = 7.0 Hz, 2H), 6.94 (dd, J = 8.9, 2.3 Hz, 1H), 6.66 (d, J = 2.1 Hz, 1H), 5.40 (s, 2H), 3.99 (q, J = 6.9 Hz, 2H), 1.39 (t, J = 7.0 Hz, 3H) | null | [('d', ['8.8Hz'], '1H', 7.74, 7.74), ('m', [], '2H', 7.71, 7.6), ('m', [], '3H', 7.49, 7.4), ('m', [], '3H', 7.38, 7.27), ('d', ['7.0Hz'], '2H', 7.12, 7.12), ('dd', ['8.9Hz', '2.3Hz'], '1H', 6.94, 6.94), ('d', ['2.1Hz'], '1H', 6.66, 6.66), ('s', [], '2H', 5.4, 5.4), ('q', ['6.9Hz'], '2H', 3.99, 3.99), ('t', ['7.0Hz'], ... | 20 | 12 | 20 |
10.1021_ol500864r | O(CC)c1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 | 31 | 31 | [0.15133554 0.35546879 0.34823744 0.44609378] | [0.14802163 0.46484379 0.84836274 0.64609381] | 13C NMR | 100 MHz | CDCl3 | 156.10, 153.45, 137.57, 136.77, 136.34, 130.12, 129.71, 129.11, 128.99, 128.74, 127.77, 125.96, 120.39, 112.16, 95.08, 64.13, 48.37, 14.86 | null | [(156.1, None, None), (153.45, None, None), (137.57, None, None), (136.77, None, None), (136.34, None, None), (130.12, None, None), (129.71, None, None), (129.11, None, None), (128.99, None, None), (128.74, None, None), (127.77, None, None), (125.96, None, None), (120.39, None, None), (112.16, None, None), (95.08, None... | 22 | 18 | 18 |
10.1021_ol500864r | CN(Cc1ccccc1)C(=Nc1ccccc1)c1ccccc1 | 31 | 31 | [0.1502309 0.68710943 0.30101414 0.7996094 ] | [0.14636467 0.81406256 0.84891508 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.21 (m, 10H), 7.07 (t, J = 7.7 Hz, 2H), 6.80 (t, J = 7.3 Hz, 1H), 6.68 (d, J = 7.7 Hz, 2H), 4.54 (s, 2H), 3.02 (s, 3H) | null | [('m', [], '10H', 7.46, 7.21), ('t', ['7.7Hz'], '2H', 7.07, 7.07), ('t', ['7.3Hz'], '1H', 6.8, 6.8), ('d', ['7.7Hz'], '2H', 6.68, 6.68), ('s', [], '2H', 4.54, 4.54), ('s', [], '3H', 3.02, 3.02)] | 20 | 11 | 20 |
10.1021_ol500864r | CN(Cc1ccccc1)C(=Nc1ccccc1)c1ccccc1 | 31 | 31 | [0.1502309 0.68710943 0.30101414 0.7996094 ] | [0.14636467 0.81406256 0.84891508 0.91406257] | 13C NMR | 125 MHz | CDCl3 | 161.24, 151.50, 138.47, 133.94, 129.04, 128.76, 128.68, 128.33, 128.28, 127.60, 127.33, 123.20, 121.11, 54.32, 36.12 | null | [(161.24, None, None), (151.5, None, None), (138.47, None, None), (133.94, None, None), (129.04, None, None), (128.76, None, None), (128.68, None, None), (128.33, None, None), (128.28, None, None), (127.6, None, None), (127.33, None, None), (123.2, None, None), (121.11, None, None), (54.32, None, None), (36.12, None, N... | 21 | 15 | 15 |
10.1021_ol500864r | C[C@H](NC(=Nc1ccccc1)c1ccccc1)c1ccccc1 | 32 | 32 | [0.14967859 0.1723633 0.30101414 0.27539064] | [0.1474693 0.28828126 0.84891508 0.46914064] | 1H NMR | 400 MHz | CDCl3 | 7.48 (d, J = 6.0 Hz, 2H), 7.39 (t, J = 7.3 Hz, 3H), 7.30-7.23 (m, 5H), 7.05 (t, J = 7.4 Hz, 2H), 6.80 (t, J = 7.4 Hz, 1H), 6.62 (s, 2H), 5.42 (s, 1H), 4.82 (d, J = 15.8 Hz, 1H), 1.66 (d, J = 6.4 Hz, 3H) | null | [('d', ['6.0Hz'], '2H', 7.48, 7.48), ('t', ['7.3Hz'], '3H', 7.39, 7.39), ('m', [], '5H', 7.3, 7.23), ('t', ['7.4Hz'], '2H', 7.05, 7.05), ('t', ['7.4Hz'], '1H', 6.8, 6.8), ('s', [], '2H', 6.62, 6.62), ('s', [], '1H', 5.42, 5.42), ('d', ['15.8Hz'], '1H', 4.82, 4.82), ('d', ['6.4Hz'], '3H', 1.66, 1.66)] | 20 | 12 | 20 |
10.1021_ol500864r | C[C@H](NC(=Nc1ccccc1)c1ccccc1)c1ccccc1 | 32 | 32 | [0.14967859 0.1723633 0.30101414 0.27539064] | [0.1474693 0.28828126 0.84891508 0.46914064] | 13C NMR | 100 MHz | CDCl3 | 156.21, 144.65, 135.56, 129.90, 129.39, 128.78, 128.72, 128.47, 127.42, 126.55, 125.89, 123.31, 121.50, 50.57, 22.40 | null | [(156.21, None, None), (144.65, None, None), (135.56, None, None), (129.9, None, None), (129.39, None, None), (128.78, None, None), (128.72, None, None), (128.47, None, None), (127.42, None, None), (126.55, None, None), (125.89, None, None), (123.31, None, None), (121.5, None, None), (50.57, None, None), (22.4, None, N... | 21 | 15 | 15 |
10.1021_ol500864r | CC1(c2ccccc2)NC(c2ccccc2)=Nc2ccccc21 | 32 | 32 | [0.14995474 0.47890626 0.30101414 0.58125004] | [0.14691699 0.59414064 0.84836274 0.77382814] | 1H NMR | 300 MHz | CDCl3 | 7.97 (d, J = 7.6 Hz, 2H), 7.79 (d, J = 7.7 Hz, 2H), 7.53-7.34 (m, 6H), 7.21 (t, J = 7.5 Hz, 2H), 7.02 (d, J = 8.4 Hz, 2H), 6.93 (t, J = 7.3 Hz, 1H), 2.06 (s, 3H) | null | [('d', ['7.6Hz'], '2H', 7.97, 7.97), ('d', ['7.7Hz'], '2H', 7.79, 7.79), ('m', [], '6H', 7.53, 7.34), ('t', ['7.5Hz'], '2H', 7.21, 7.21), ('d', ['8.4Hz'], '2H', 7.02, 7.02), ('t', ['7.3Hz'], '1H', 6.93, 6.93), ('s', [], '3H', 2.06, 2.06)] | 18 | 12 | 18 |
10.1021_ol500864r | CC1(c2ccccc2)NC(c2ccccc2)=Nc2ccccc21 | 32 | 32 | [0.14995474 0.47890626 0.30101414 0.58125004] | [0.14691699 0.59414064 0.84836274 0.77382814] | 13C NMR | 125 MHz | CDCl3 | 165.41, 162.18, 149.65, 137.41, 135.17, 131.41, 131.19, 128.79, 128.69, 128.65, 128.04, 127.55, 123.27, 121.81, 20.85 | null | [(165.41, None, None), (162.18, None, None), (149.65, None, None), (137.41, None, None), (135.17, None, None), (131.41, None, None), (131.19, None, None), (128.79, None, None), (128.69, None, None), (128.65, None, None), (128.04, None, None), (127.55, None, None), (123.27, None, None), (121.81, None, None), (20.85, Non... | 21 | 17 | 15 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(C(C)C)cc1 | 1 | 1 | [0.15050707 0.29101564 0.29880486 0.39960938] | [0.14691699 0.41757815 0.85222902 0.65468751] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.25 (m, 2H), 7.21-7.18 (m, 3H), 7.06-7.03 (m, 2H), 6.97 (t, J=8.0 Hz, 1H), 6.54-6.51 (m, 2H), 4.16 (q, J=7.2 Hz, 2H), 3.96 (d, J=6.0 Hz, 2H), 3.76(s, 2H), 2.84-2.77 (m, 2H), 1.27-1.19 (m, 9H) | null | [('m', [], '2H', 7.29, 7.25), ('m', [], '3H', 7.21, 7.18), ('m', [], '2H', 7.06, 7.03), ('t', ['8.0Hz'], '1H', 6.97, 6.97), ('m', [], '2H', 6.54, 6.51), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['6.0Hz'], '2H', 3.96, 3.96), ('s', [], '2H', 3.76, 3.76), ('m', [], '2H', 2.84, 2.77), ('m', [], '9H', 1.27, 1.19)] | 27 | 13 | 27 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(C(C)C)cc1 | 1 | 1 | [0.15050707 0.29101564 0.29880486 0.39960938] | [0.14691699 0.41757815 0.85222902 0.65468751] | 13C NMR | 100 MHz | CDCl3 | 167.2, 145.6, 141.0, 139.2, 138.7, 132.9, 128.5, 128.3, 127.2, 126.2, 113.1, 60.9, 42.8, 33.2, 32.8, 24.2, 14.2 | null | [(167.2, None, None), (145.6, None, None), (141.0, None, None), (139.2, None, None), (138.7, None, None), (132.9, None, None), (128.5, None, None), (128.3, None, None), (127.2, None, None), (126.2, None, None), (113.1, None, None), (60.9, None, None), (42.8, None, None), (33.2, None, None), (32.8, None, None), (24.2, N... | 22 | 17 | 17 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(CC)cc1 | 1 | 1 | [0.15105939 0.67109379 0.29990949 0.77890631] | [0.1474693 0.79765628 0.85001971 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.25 (m, 2H), 7.21-7.17 (m, 3H), 7.03-7.00 (m, 2H), 6.97 (t, J=6.0 Hz, 1H), 6.53-6.50 (m, 2H), 4.16 (q, J=7.2 Hz, 2H), 3.96 (d, J=6.0 Hz, 2H), 3.76 (s, 2H), 2.94 (br, 1H), 2.54 (q, J=7.6 Hz, 2H), 1.25-1.17 (m, 6H) | null | [('m', [], '2H', 7.29, 7.25), ('m', [], '3H', 7.21, 7.17), ('m', [], '2H', 7.03, 7.0), ('t', ['6.0Hz'], '1H', 6.97, 6.97), ('m', [], '2H', 6.53, 6.5), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['6.0Hz'], '2H', 3.96, 3.96), ('s', [], '2H', 3.76, 3.76), ('br', [], '1H', 2.94, 2.94), ('q', ['7.6Hz'], '2H', 2.54, 2.54), ('... | 25 | 13 | 25 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(CC)cc1 | 1 | 1 | [0.15105939 0.67109379 0.29990949 0.77890631] | [0.1474693 0.79765628 0.85001971 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 167.2, 145.5, 141.0, 139.2, 134.0, 132.9, 128.7, 128.5, 128.3, 126.2, 113.2, 60.9, 42.8, 32.8, 27.9, 16.0, 14.2 | null | [(167.2, None, None), (145.5, None, None), (141.0, None, None), (139.2, None, None), (134.0, None, None), (132.9, None, None), (128.7, None, None), (128.5, None, None), (128.3, None, None), (126.2, None, None), (113.2, None, None), (60.9, None, None), (42.8, None, None), (32.8, None, None), (27.9, None, None), (16.0, N... | 21 | 17 | 17 |
10.1002_adsc.202200184 | c1ccc(CC(=CCNc2ccccc2)C(=O)OCC)cc1 | 2 | 2 | [0.15078323 0.22890626 0.34133345 0.27656251] | [0.14967859 0.28359376 0.59650509 0.29843752] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.25 (m, 2H), 7.21-7.14 (m, 5H), 6.96 (t, J=6.4 Hz, 1H), 6.75-6.71 (m, 1H), 6.57-6.54 (m, 2H), 4.16 (q, J=7.2 Hz, 2H), 3.97 (d, J=6.4 Hz, 2H), 3.77 (s, 2H), 3.60 (br, 1H), 1.23 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.3, 7.25), ('m', [], '5H', 7.21, 7.14), ('t', ['6.4Hz'], '1H', 6.96, 6.96), ('m', [], '1H', 6.75, 6.71), ('m', [], '2H', 6.57, 6.54), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['6.4Hz'], '2H', 3.97, 3.97), ('s', [], '2H', 3.77, 3.77), ('br', [], '1H', 3.6, 3.6), ('t', ['7.2Hz'], '3H', 1.23, 1.23)] | 21 | 12 | 21 |
10.1002_adsc.202200184 | c1ccc(CC(=CCNc2ccccc2)C(=O)OCC)cc1 | 2 | 2 | [0.15078323 0.22890626 0.34133345 0.27656251] | [0.14967859 0.28359376 0.59650509 0.29843752] | 13C NMR | 100 MHz | CDCl3 | 167.2, 147.6, 140.7, 139.1, 133.0, 129.4, 128.6, 128.3, 126.3, 118.0, 113.0, 60.9, 42.4, 32.8, 14.2 | null | [(167.2, None, None), (147.6, None, None), (140.7, None, None), (139.1, None, None), (133.0, None, None), (129.4, None, None), (128.6, None, None), (128.3, None, None), (126.3, None, None), (118.0, None, None), (113.0, None, None), (60.9, None, None), (42.4, None, None), (32.8, None, None), (14.2, None, None)] | 19 | 15 | 15 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(F)cc1 | 2 | 2 | [0.15133554 0.52578126 0.29852869 0.62890625] | [0.14691699 0.64609381 0.85001971 0.87812504] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.25 (m, 2H), 7.22-7.16 (m, 3H), 6.94 (t, J=6.4 Hz, 1H), 6.90-6.84 (m, 2H), 6.50-6.45 (m, 2H), 4.17 (q, J=7.2 Hz, 2H), 3.93 (d, J=6.0 Hz, 2H), 3.76 (s, 2H), 3.11 (br, 1H), 1.24 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.3, 7.25), ('m', [], '3H', 7.22, 7.16), ('t', ['6.4Hz'], '1H', 6.94, 6.94), ('m', [], '2H', 6.9, 6.84), ('m', [], '2H', 6.5, 6.45), ('q', ['7.2Hz'], '2H', 4.17, 4.17), ('d', ['6.0Hz'], '2H', 3.93, 3.93), ('s', [], '2H', 3.76, 3.76), ('br', [], '1H', 3.11, 3.11), ('t', ['7.2Hz'], '3H', 1.24, 1.24)] | 20 | 11 | 20 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(F)cc1 | 2 | 2 | [0.15133554 0.52578126 0.29852869 0.62890625] | [0.14691699 0.64609381 0.85001971 0.87812504] | 13C NMR | 100 MHz | CDCl3 | 167.1, 156.2 (d, J=234.3 Hz), 143.9 (d, J=1.8 Hz), 140.4, 139.0, 133.2, 128.6, 128.3, 126.3, 115.8 (d, J=22.3 Hz), 113.9 (d, J=7.4 Hz), 60.9, 43.0, 32.8, 14.2 | null | [(167.1, None, None), (156.2, 'd', 234.3), (143.9, 'd', 1.8), (140.4, None, None), (139.0, None, None), (133.2, None, None), (128.6, None, None), (128.3, None, None), (126.3, None, None), (115.8, 'd', 22.3), (113.9, 'd', 7.4), (60.9, None, None), (43.0, None, None), (32.8, None, None), (14.2, None, None)] | 19 | 15 | 15 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(Cl)cc1 | 3 | 3 | [0.15105939 0.08994141 0.299081 0.19365235] | [0.14691699 0.2046875 0.85057205 0.44179689] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.25 (m, 2H), 7.22-7.18 (m, 3H), 7.12-7.08 (m, 2H), 6.92 (t, J=6.0 Hz, 1H), 6.47-6.43 (m, 2H), 4.17 (q, J=7.2 Hz, 2H), 3.93 (d, J=6.4 Hz, 2H), 3.83 (br, 1H), 3.76 (s, 2H), 1.23 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.31, 7.25), ('m', [], '3H', 7.22, 7.18), ('m', [], '2H', 7.12, 7.08), ('t', ['6.0Hz'], '1H', 6.92, 6.92), ('m', [], '2H', 6.47, 6.43), ('q', ['7.2Hz'], '2H', 4.17, 4.17), ('d', ['6.4Hz'], '2H', 3.93, 3.93), ('br', [], '1H', 3.83, 3.83), ('s', [], '2H', 3.76, 3.76), ('t', ['7.2Hz'], '3H', 1.23, 1.23)] | 20 | 11 | 20 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(Cl)cc1 | 3 | 3 | [0.15105939 0.08994141 0.299081 0.19365235] | [0.14691699 0.2046875 0.85057205 0.44179689] | 13C NMR | 100 MHz | CDCl3 | 167.1, 146.1, 140.2, 139.0, 133.3, 129.2, 128.6, 128.3, 126.3, 122.6, 114.1, 61.0, 42.4, 32.8, 14.2 | null | [(167.1, None, None), (146.1, None, None), (140.2, None, None), (139.0, None, None), (133.3, None, None), (129.2, None, None), (128.6, None, None), (128.3, None, None), (126.3, None, None), (122.6, None, None), (114.1, None, None), (61.0, None, None), (42.4, None, None), (32.8, None, None), (14.2, None, None)] | 19 | 15 | 15 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(Br)cc1 | 3 | 3 | [0.15105939 0.45117191 0.299081 0.55507814] | [0.1474693 0.57656251 0.85057205 0.77500006] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.27 (m, 1H), 7.25-7.17 (m, 6H), 6.90 (t, J=6.2 Hz, 1H), 6.40-6.36 (m, 2H), 4.16 (q, J=7.2 Hz, 2H), 3.90 (d, J=6.2 Hz, 2H), 3.82-3.75 (m, 3H), 1.22 (t, J=7.2 Hz, 3H) | null | [('m', [], '1H', 7.29, 7.27), ('m', [], '6H', 7.25, 7.17), ('t', ['6.2Hz'], '1H', 6.9, 6.9), ('m', [], '2H', 6.4, 6.36), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['6.2Hz'], '2H', 3.9, 3.9), ('m', [], '3H', 3.82, 3.75), ('t', ['7.2Hz'], '3H', 1.22, 1.22)] | 20 | 11 | 20 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(Br)cc1 | 3 | 3 | [0.15105939 0.45117191 0.299081 0.55507814] | [0.1474693 0.57656251 0.85057205 0.77500006] | 13C NMR | 100 MHz | CDCl3 | 167.1, 146.6, 140.3, 139.0, 133.3, 132.0, 128.6, 128.3, 126.4, 114.6, 109.6, 61.0, 42.3, 32.8, 14.2 | null | [(167.1, None, None), (146.6, None, None), (140.3, None, None), (139.0, None, None), (133.3, None, None), (132.0, None, None), (128.6, None, None), (128.3, None, None), (126.4, None, None), (114.6, None, None), (109.6, None, None), (61.0, None, None), (42.3, None, None), (32.8, None, None), (14.2, None, None)] | 19 | 15 | 15 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(C(F)(F)F)cc1 | 3 | 3 | [0.15133554 0.7832032 0.29852869 0.88906251] | [0.1474693 0.90000006 0.77600892 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, J=8.4 Hz, 2H), 7.31-7.27 (m, 2H), 7.23-7.19 (m, 3H), 6.91 (t, J=6.0 Hz, 1H), 6.53 (d, J=8.8 Hz, 2H), 4.21-4.09 (m, 3H), 3.99 (d, J=6.4 Hz, 2H), 3.78 (s, 2H), 1.24 (t, J=7.2 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.39, 7.39), ('m', [], '2H', 7.31, 7.27), ('m', [], '3H', 7.23, 7.19), ('t', ['6.0Hz'], '1H', 6.91, 6.91), ('d', ['8.8Hz'], '2H', 6.53, 6.53), ('m', [], '3H', 4.21, 4.09), ('d', ['6.4Hz'], '2H', 3.99, 3.99), ('s', [], '2H', 3.78, 3.78), ('t', ['7.2Hz'], '3H', 1.24, 1.24)] | 20 | 11 | 20 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccc(C(F)(F)F)cc1 | 3 | 3 | [0.15133554 0.7832032 0.29852869 0.88906251] | [0.1474693 0.90000006 0.77600892 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 167.0, 150.0, 139.6, 138.9, 133.7, 128.6, 128.2, 126.7 (q, J=3.7 Hz), 126.4, 123.5, 119.5 (q, J=32.4 Hz), 112.1, 61.0, 41.9, 32.8, 14.2 | null | [(167.0, None, None), (150.0, None, None), (139.6, None, None), (138.9, None, None), (133.7, None, None), (128.6, None, None), (128.2, None, None), (126.7, 'q', 3.7), (126.4, None, None), (123.5, None, None), (119.5, 'q', 32.4), (112.1, None, None), (61.0, None, None), (41.9, None, None), (32.8, None, None), (14.2, Non... | 20 | 16 | 16 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1cccc(C)c1 | 4 | 4 | [0.15078323 0.31347656 0.32089764 0.39589845] | [0.14691699 0.41875003 0.84891508 0.64570317] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.25 (m, 2H), 7.21-7.17 (m, 3H), 7.06 (td, J=7.6, 0.8 Hz, 1H), 6.96 (t, J=6.4 Hz, 1H), 6.56 (d, J=7.6 Hz, 1H), 6.39-6.36 (m, 2H), 4.16 (q, J=7.2 Hz, 2H), 3.97 (d, J=6.4 Hz, 2H), 3.76-3.67 (m, 3H), 2.26 (s, 3H), 1.23 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.3, 7.25), ('m', [], '3H', 7.21, 7.17), ('td', ['7.6Hz', '0.8Hz'], '1H', 7.06, 7.06), ('t', ['6.4Hz'], '1H', 6.96, 6.96), ('d', ['7.6Hz'], '1H', 6.56, 6.56), ('m', [], '2H', 6.39, 6.36), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['6.4Hz'], '2H', 3.97, 3.97), ('m', [], '3H', 3.76, 3.67), ('s', [], '3H'... | 23 | 14 | 23 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1cccc(C)c1 | 4 | 4 | [0.15078323 0.31347656 0.32089764 0.39589845] | [0.14691699 0.41875003 0.84891508 0.64570317] | 13C NMR | 100 MHz | CDCl3 | 167.2, 147.6, 140.8, 139.2, 139.1, 132.9, 129.2, 128.5, 128.3, 126.2, 119.0, 113.8, 110.2, 60.9, 42.5, 32.8, 21.6, 14.2 | null | [(167.2, None, None), (147.6, None, None), (140.8, None, None), (139.2, None, None), (139.1, None, None), (132.9, None, None), (129.2, None, None), (128.5, None, None), (128.3, None, None), (126.2, None, None), (119.0, None, None), (113.8, None, None), (110.2, None, None), (60.9, None, None), (42.5, None, None), (32.8,... | 20 | 18 | 18 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1cccc(F)c1 | 4 | 4 | [0.1516117 0.65468751 0.32586852 0.74062501] | [0.14802163 0.75234376 0.85167668 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 2H), 7.22-7.18 (m, 3H), 7.11-7.06 (m, 1H), 6.93 (t, J=6.0 Hz, 1H), 6.44-6.39 (m, 1H), 6.32-6.29 (m, 1H), 6.24 (dt, J=11.2, 2.4 Hz, 1H), 4.18 (q, J=7.2 Hz, 2H), 3.96-3.84 (m, 3H), 3.77 (s, 2H), 1.24 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.31, 7.26), ('m', [], '3H', 7.22, 7.18), ('m', [], '1H', 7.11, 7.06), ('t', ['6.0Hz'], '1H', 6.93, 6.93), ('m', [], '1H', 6.44, 6.39), ('m', [], '1H', 6.32, 6.29), ('dt', ['11.2Hz', '2.4Hz'], '1H', 6.24, 6.24), ('q', ['7.2Hz'], '2H', 4.18, 4.18), ('m', [], '3H', 3.96, 3.84), ('s', [], '2H', 3.77, 3.77... | 20 | 13 | 20 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1cccc(F)c1 | 4 | 4 | [0.1516117 0.65468751 0.32586852 0.74062501] | [0.14802163 0.75234376 0.85167668 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 167.0, 164.1 (d, J=241.8 Hz), 149.3 (d, J=10.5 Hz), 140.0, 139.0, 133.4, 130.4 (d, J=10.1 Hz), 128.6, 128.3, 126.3, 108.8 (d, J=2.3 Hz), 104.5 (d, J=21.4 Hz), 99.7 (d, J=25.3 Hz), 61.0, 42.3, 32.8, 14.2 | null | [(167.0, None, None), (164.1, 'd', 241.8), (149.3, 'd', 10.5), (140.0, None, None), (139.0, None, None), (133.4, None, None), (130.4, 'd', 10.1), (128.6, None, None), (128.3, None, None), (126.3, None, None), (108.8, 'd', 2.3), (104.5, 'd', 21.4), (99.7, 'd', 25.3), (61.0, None, None), (42.3, None, None), (32.8, None, ... | 19 | 17 | 17 |
10.1002_adsc.202200184 | c1ccc(CC(=CCNc2cccc(Cl)c2)C(OCC)=O)cc1 | 5 | 5 | [0.15133554 0.20078125 0.33415331 0.28671877] | [0.14802163 0.29726564 0.84946742 0.56093751] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.27 (m, 2H), 7.22-7.18 (m, 3H), 7.06 (t, J=8.4 Hz, 1H), 6.92 (t, J=6.4 Hz, 1H), 6.69 (ddd, J=7.6, 1.6, 0.8 Hz, 1H), 6.53 (t, J=2.4 Hz, 1H), 6.41 (ddd, J=8.0, 2.4, 0.8 Hz, 1H), 4.17 (q, J=7.2 Hz, 2H), 3.95-3.87 (m, 3H), 3.76 (s, 2H), 1.24 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.31, 7.27), ('m', [], '3H', 7.22, 7.18), ('t', ['8.4Hz'], '1H', 7.06, 7.06), ('t', ['6.4Hz'], '1H', 6.92, 6.92), ('ddd', ['7.6Hz', '1.6Hz', '0.8Hz'], '1H', 6.69, 6.69), ('t', ['2.4Hz'], '1H', 6.53, 6.53), ('ddd', ['8.0Hz', '2.4Hz', '0.8Hz'], '1H', 6.41, 6.41), ('q', ['7.2Hz'], '2H', 4.17, 4.17), ('m',... | 20 | 13 | 20 |
10.1002_adsc.202200184 | c1ccc(CC(=CCNc2cccc(Cl)c2)C(OCC)=O)cc1 | 5 | 5 | [0.15133554 0.20078125 0.33415331 0.28671877] | [0.14802163 0.29726564 0.84946742 0.56093751] | 13C NMR | 100 MHz | CDCl3 | 167.0, 148.6, 139.8, 138.9, 135.1, 133.5, 130.3, 128.6, 128.2, 126.3, 117.9, 112.7, 111.3, 61.0, 42.2, 32.8, 14.2 | null | [(167.0, None, None), (148.6, None, None), (139.8, None, None), (138.9, None, None), (135.1, None, None), (133.5, None, None), (130.3, None, None), (128.6, None, None), (128.2, None, None), (126.3, None, None), (117.9, None, None), (112.7, None, None), (111.3, None, None), (61.0, None, None), (42.2, None, None), (32.8,... | 19 | 17 | 17 |
10.1002_adsc.202200184 | c1ccc(CC(=CCNc2cccc(Br)c2)C(OCC)=O)cc1 | 5 | 5 | [0.15188787 0.57109378 0.33387714 0.65703128] | [0.14912627 0.69609378 0.84725811 0.73828132] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 2H), 7.22-7.17 (m, 3H), 7.00 (t, J=7.6 Hz, 1H), 6.91 (t, J=6.0 Hz, 1H), 6.85-6.83 (m, 1H), 6.69 (t, J=2.0 Hz, 1H), 6.44 (ddd, J=8.4, 2.4, 0.8 Hz, 1H), 4.17 (q, J=7.2 Hz, 2H), 3.94 (d, J=6.4 Hz, 2H), 3.76-3.63 (m, 3H), 1.24 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.31, 7.26), ('m', [], '3H', 7.22, 7.17), ('t', ['7.6Hz'], '1H', 7.0, 7.0), ('t', ['6.0Hz'], '1H', 6.91, 6.91), ('m', [], '1H', 6.85, 6.83), ('t', ['2.0Hz'], '1H', 6.69, 6.69), ('ddd', ['8.4Hz', '2.4Hz', '0.8Hz'], '1H', 6.44, 6.44), ('q', ['7.2Hz'], '2H', 4.17, 4.17), ('d', ['6.4Hz'], '2H', 3.94, 3.94)... | 20 | 13 | 20 |
10.1002_adsc.202200184 | c1ccc(CC(=CCNc2cccc(Br)c2)C(OCC)=O)cc1 | 5 | 5 | [0.15188787 0.57109378 0.33387714 0.65703128] | [0.14912627 0.69609378 0.84725811 0.73828132] | 13C NMR | 100 MHz | CDCl3 | 167.0, 148.8, 139.8, 138.9, 133.5, 130.6, 128.6, 128.2, 126.3, 123.4, 120.8, 115.6, 111.7, 61.0, 42.1, 32.8, 14.2 | null | [(167.0, None, None), (148.8, None, None), (139.8, None, None), (138.9, None, None), (133.5, None, None), (130.6, None, None), (128.6, None, None), (128.2, None, None), (126.3, None, None), (123.4, None, None), (120.8, None, None), (115.6, None, None), (111.7, None, None), (61.0, None, None), (42.1, None, None), (32.8,... | 19 | 17 | 17 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccccc1F | 6 | 6 | [0.1516117 0.11933594 0.32476386 0.20078125] | [0.14802163 0.21445313 0.85057205 0.47773442] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 2H), 7.22-7.17 (m, 3H), 7.00-6.94 (m, 3H), 6.68-6.62 (m, 1H), 6.57 (td, J=8.4, 1.6 Hz, 1H), 4.17 (q, J=6.8 Hz, 2H), 4.08 (br, 1H), 4.00 (d, J=6.4 Hz, 2H), 3.78 (s, 2H), 1.24 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.31, 7.26), ('m', [], '3H', 7.22, 7.17), ('m', [], '3H', 7.0, 6.94), ('m', [], '1H', 6.68, 6.62), ('td', ['8.4Hz', '1.6Hz'], '1H', 6.57, 6.57), ('q', ['6.8Hz'], '2H', 4.17, 4.17), ('br', [], '1H', 4.08, 4.08), ('d', ['6.4Hz'], '2H', 4.0, 4.0), ('s', [], '2H', 3.78, 3.78), ('t', ['7.2Hz'], '3H', 1.24, ... | 20 | 13 | 20 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccccc1F | 6 | 6 | [0.1516117 0.11933594 0.32476386 0.20078125] | [0.14802163 0.21445313 0.85057205 0.47773442] | 13C NMR | 100 MHz | CDCl3 | 167.0, 151.7 (d, J=237.4 Hz), 140.2, 138.9, 136.0 (d, J=11.4 Hz), 133.3, 128.6, 128.3, 126.3, 124.6 (d, J=3.6 Hz), 117.4 (d, J=6.9 Hz), 114.6 (d, J=18.2 Hz), 112.2 (d, J=3.1 Hz), 61.0, 42.0, 32.8, 14.2 | null | [(167.0, None, None), (151.7, 'd', 237.4), (140.2, None, None), (138.9, None, None), (136.0, 'd', 11.4), (133.3, None, None), (128.6, None, None), (128.3, None, None), (126.3, None, None), (124.6, 'd', 3.6), (117.4, 'd', 6.9), (114.6, 'd', 18.2), (112.2, 'd', 3.1), (61.0, None, None), (42.0, None, None), (32.8, None, N... | 19 | 17 | 17 |
10.1002_adsc.202200184 | c1ccc(CC(=CCNc2ccccc2Cl)C(=O)OCC)cc1 | 6 | 6 | [0.1516117 0.48984377 0.33442946 0.57265626] | [0.14691699 0.58515629 0.84946742 0.82109378] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.25 (m, 3H), 7.24-7.18 (m, 3H), 7.10 (td, J=8.0, 1.6 Hz, 1H), 6.95 (t, J=6.4 Hz, 1H), 6.66 (td, J=7.6, 1.2 Hz, 1H), 6.52 (dd, J=8.0, 1.2 Hz, 1H), 4.49 (br, 1H), 4.18 (q, J=7.2 Hz, 2H), 4.03 (d, J=5.6 Hz, 2H), 3.79 (s, 2H), 1.24 (t, J=7.2 Hz, 3H) | null | [('m', [], '3H', 7.32, 7.25), ('m', [], '3H', 7.24, 7.18), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.1, 7.1), ('t', ['6.4Hz'], '1H', 6.95, 6.95), ('td', ['7.6Hz', '1.2Hz'], '1H', 6.66, 6.66), ('dd', ['8.0Hz', '1.2Hz'], '1H', 6.52, 6.52), ('br', [], '1H', 4.49, 4.49), ('q', ['7.2Hz'], '2H', 4.18, 4.18), ('d', ['5.6Hz'], '2H', ... | 20 | 13 | 20 |
10.1002_adsc.202200184 | c1ccc(CC(=CCNc2ccccc2Cl)C(=O)OCC)cc1 | 6 | 6 | [0.1516117 0.48984377 0.33442946 0.57265626] | [0.14691699 0.58515629 0.84946742 0.82109378] | 13C NMR | 100 MHz | CDCl3 | 167.0, 143.4, 140.1, 138.9, 133.4, 129.3, 128.6, 128.3, 127.9, 126.3, 119.4, 117.9, 111.3, 61.0, 42.1, 32.8, 14.2 | null | [(167.0, None, None), (143.4, None, None), (140.1, None, None), (138.9, None, None), (133.4, None, None), (129.3, None, None), (128.6, None, None), (128.3, None, None), (127.9, None, None), (126.3, None, None), (119.4, None, None), (117.9, None, None), (111.3, None, None), (61.0, None, None), (42.1, None, None), (32.8,... | 19 | 17 | 17 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccccc1Br | 7 | 7 | [0.1516117 0.09140625 0.33415331 0.1734375 ] | [0.14802163 0.18632814 0.84946742 0.45000003] | 1H NMR | 400 MHz | CDCl3 | 7.42 (dd, J=8.0, 1.6 Hz, 1H), 7.31-7.26 (m, 2H), 7.22-7.18 (m, 3H), 7.16-7.12 (m, 1H), 6.95 (t, J=6.0 Hz, 1H), 6.59 (td, J=7.6, 1.2 Hz, 1H), 6.49 (dd, J=8.0, 1.2 Hz, 1H), 4.50 (br, 1H), 4.18 (q, J=7.2 Hz, 2H), 4.02 (d, J=6.0 Hz, 2H), 3.78 (s, 2H), 1.24 (t, J=7.2 Hz, 3H) | null | [('dd', ['8.0Hz', '1.6Hz'], '1H', 7.42, 7.42), ('m', [], '2H', 7.31, 7.26), ('m', [], '3H', 7.22, 7.18), ('m', [], '1H', 7.16, 7.12), ('t', ['6.0Hz'], '1H', 6.95, 6.95), ('td', ['7.6Hz', '1.2Hz'], '1H', 6.59, 6.59), ('dd', ['8.0Hz', '1.2Hz'], '1H', 6.49, 6.49), ('br', [], '1H', 4.5, 4.5), ('q', ['7.2Hz'], '2H', 4.18, 4... | 20 | 13 | 20 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCNc1ccccc1Br | 7 | 7 | [0.1516117 0.09140625 0.33415331 0.1734375 ] | [0.14802163 0.18632814 0.84946742 0.45000003] | 13C NMR | 100 MHz | CDCl3 | 167.0, 144.4, 140.1, 138.9, 133.4, 132.6, 128.6, 128.6, 128.3, 126.3, 118.4, 111.4, 109.9, 61.0, 42.2, 32.9, 14.2 | null | [(167.0, None, None), (144.4, None, None), (140.1, None, None), (138.9, None, None), (133.4, None, None), (132.6, None, None), (128.6, None, None), (128.6, None, None), (128.3, None, None), (126.3, None, None), (118.4, None, None), (111.4, None, None), (109.9, None, None), (61.0, None, None), (42.2, None, None), (32.9,... | 19 | 17 | 17 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCN(C)c1ccccc1 | 7 | 7 | [0.1502309 0.46171878 0.299081 0.54453127] | [0.14691699 0.55664066 0.84946742 0.79257818] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.27 (m, 2H), 7.23-7.17 (m, 5H), 6.90 (t, J=6.0 Hz, 1H), 6.75-6.71 (m, 1H), 6.67-6.64 (m, 2H), 4.15 (q, J=7.2 Hz, 2H), 4.10 (d, J=6.0 Hz, 2H), 3.77 (s, 2H), 2.91 (s, 3H), 1.21 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.3, 7.27), ('m', [], '5H', 7.23, 7.17), ('t', ['6.0Hz'], '1H', 6.9, 6.9), ('m', [], '1H', 6.75, 6.71), ('m', [], '2H', 6.67, 6.64), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('d', ['6.0Hz'], '2H', 4.1, 4.1), ('s', [], '2H', 3.77, 3.77), ('s', [], '3H', 2.91, 2.91), ('t', ['7.2Hz'], '3H', 1.21, 1.21)] | 23 | 12 | 23 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=CCN(C)c1ccccc1 | 7 | 7 | [0.1502309 0.46171878 0.299081 0.54453127] | [0.14691699 0.55664066 0.84946742 0.79257818] | 13C NMR | 100 MHz | CDCl3 | 167.1, 149.2, 140.8, 139.2, 133.0, 129.3, 128.6, 128.3, 126.3, 117.2, 113.0, 60.9, 51.2, 38.6, 32.7, 14.2 | null | [(167.1, None, None), (149.2, None, None), (140.8, None, None), (139.2, None, None), (133.0, None, None), (129.3, None, None), (128.6, None, None), (128.3, None, None), (126.3, None, None), (117.2, None, None), (113.0, None, None), (60.9, None, None), (51.2, None, None), (38.6, None, None), (32.7, None, None), (14.2, N... | 20 | 16 | 16 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1ccc(C)cc1 | 8 | 8 | [0.15133554 0.09453125 0.32200227 0.22460939] | [0.1474693 0.25273439 0.85222902 0.47812502] | 1H NMR | 400 MHz | CDCl3 | 7.08 (m, 4H), 6.98 (d, J=8.0 Hz, 2H), 6.94 (t, J=6.0 Hz, 1H), 6.51-6.47 (m, 2H), 4.15 (q, J=7.2 Hz, 2H), 3.95 (d, J=6.4 Hz, 2H), 3.71 (s, 2H), 2.97 (br, 1H), 2.30 (s, 3H), 2.24 (s, 3H), 1.23 (t, J=7.2 Hz, 3H) | null | [('m', [], '4H', 7.08, 7.08), ('d', ['8.0Hz'], '2H', 6.98, 6.98), ('t', ['6.0Hz'], '1H', 6.94, 6.94), ('m', [], '2H', 6.51, 6.47), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('d', ['6.4Hz'], '2H', 3.95, 3.95), ('s', [], '2H', 3.71, 3.71), ('br', [], '1H', 2.97, 2.97), ('s', [], '3H', 2.3, 2.3), ('s', [], '3H', 2.24, 2.24), ('... | 25 | 12 | 25 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1ccc(C)cc1 | 8 | 8 | [0.15133554 0.09453125 0.32200227 0.22460939] | [0.1474693 0.25273439 0.85222902 0.47812502] | 13C NMR | 100 MHz | CDCl3 | 167.2, 145.3, 140.7, 136.1, 135.7, 133.1, 129.8, 129.2, 128.2, 127.3, 113.2, 60.9, 42.8, 32.4, 21.0, 20.4, 14.2 | null | [(167.2, None, None), (145.3, None, None), (140.7, None, None), (136.1, None, None), (135.7, None, None), (133.1, None, None), (129.8, None, None), (129.2, None, None), (128.2, None, None), (127.3, None, None), (113.2, None, None), (60.9, None, None), (42.8, None, None), (32.4, None, None), (21.0, None, None), (20.4, N... | 21 | 17 | 17 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1ccc(F)cc1 | 8 | 8 | [0.15078323 0.49140629 0.32531618 0.62578128] | [0.14691699 0.65625 0.84836274 0.87734376] | 1H NMR | 400 MHz | CDCl3 | 7.17-7.14 (m, 2H), 7.00-6.93 (m, 5H), 6.51-6.48 (m, 2H), 4.15 (q, J=7.2 Hz, 2H), 3.94 (d, J=6.4 Hz, 2H), 3.71 (s, 2H), 2.98 (br, 1H), 2.24 (s, 3H), 1.22 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.17, 7.14), ('m', [], '5H', 7.0, 6.93), ('m', [], '2H', 6.51, 6.48), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('d', ['6.4Hz'], '2H', 3.94, 3.94), ('s', [], '2H', 3.71, 3.71), ('br', [], '1H', 2.98, 2.98), ('s', [], '3H', 2.24, 2.24), ('t', ['7.2Hz'], '3H', 1.22, 1.22)] | 22 | 11 | 22 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1ccc(F)cc1 | 8 | 8 | [0.15078323 0.49140629 0.32531618 0.62578128] | [0.14691699 0.65625 0.84836274 0.87734376] | 13C NMR | 100 MHz | CDCl3 | 167.0, 161.5 (d, J=242.7 Hz), 145.2, 141.0, 134.8 (d, J=3.3 Hz), 132.8, 129.9, 129.7 (d, J=7.8 Hz), 127.5, 115.3 (d, J=21.1 Hz), 113.2, 60.9, 42.8, 32.0, 20.4, 14.2 | null | [(167.0, None, None), (161.5, 'd', 242.7), (145.2, None, None), (141.0, None, None), (134.8, 'd', 3.3), (132.8, None, None), (129.9, None, None), (129.7, 'd', 7.8), (127.5, None, None), (115.3, 'd', 21.1), (113.2, None, None), (60.9, None, None), (42.8, None, None), (32.0, None, None), (20.4, None, None), (14.2, None, ... | 20 | 16 | 16 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1ccc(Cl)cc1 | 9 | 9 | [0.15105939 0.09375001 0.32973474 0.22734376] | [0.14691699 0.25000002 0.84836274 0.47734378] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.23 (m, 2H), 7.15-7.12 (m, 2H), 7.00-6.95 (m, 3H), 6.52-6.48 (m, 2H), 4.16 (q, J=7.2 Hz, 2H), 3.94 (d, J=6.4 Hz, 2H), 3.72 (s, 2H), 3.34 (br, 1H), 2.24 (s, 3H), 1.23 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.25, 7.23), ('m', [], '2H', 7.15, 7.12), ('m', [], '3H', 7.0, 6.95), ('m', [], '2H', 6.52, 6.48), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['6.4Hz'], '2H', 3.94, 3.94), ('s', [], '2H', 3.72, 3.72), ('br', [], '1H', 3.34, 3.34), ('s', [], '3H', 2.24, 2.24), ('t', ['7.2Hz'], '3H', 1.23, 1.23)] | 22 | 11 | 22 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1ccc(Cl)cc1 | 9 | 9 | [0.15105939 0.09375001 0.32973474 0.22734376] | [0.14691699 0.25000002 0.84836274 0.47734378] | 13C NMR | 100 MHz | CDCl3 | 166.9, 145.2, 141.2, 137.6, 132.5, 132.0, 129.9, 129.7, 128.6, 127.5, 113.2, 60.9, 42.8, 32.2, 20.4, 14.2 | null | [(166.9, None, None), (145.2, None, None), (141.2, None, None), (137.6, None, None), (132.5, None, None), (132.0, None, None), (129.9, None, None), (129.7, None, None), (128.6, None, None), (127.5, None, None), (113.2, None, None), (60.9, None, None), (42.8, None, None), (32.2, None, None), (20.4, None, None), (14.2, N... | 20 | 16 | 16 |
10.1002_adsc.202200184 | C(c1ccc(C/C(C(OCC)=O)=C\CNc2ccc(C)cc2)cc1)(F)(F)F | 9 | 9 | [0.15105939 0.4917969 0.34299042 0.62617192] | [0.14691699 0.640625 0.84946742 0.87656256] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J=8.0 Hz, 2H), 7.31 (d, J=8.0 Hz, 2H), 7.03-6.98 (m, 3H), 6.51-6.48 (m, 2H), 4.16 (q, J=7.2 Hz, 2H), 3.95 (d, J=6.0 Hz, 2H), 3.81 (s, 2H), 2.93 (br, 1H), 2.24 (s, 3H), 1.23 (t, J=7.2 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.53, 7.53), ('d', ['8.0Hz'], '2H', 7.31, 7.31), ('m', [], '3H', 7.03, 6.98), ('m', [], '2H', 6.51, 6.48), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['6.0Hz'], '2H', 3.95, 3.95), ('s', [], '2H', 3.81, 3.81), ('br', [], '1H', 2.93, 2.93), ('s', [], '3H', 2.24, 2.24), ('t', ['7.2Hz'], '3H', 1.23, ... | 22 | 11 | 22 |
10.1002_adsc.202200184 | C(c1ccc(C/C(C(OCC)=O)=C\CNc2ccc(C)cc2)cc1)(F)(F)F | 9 | 9 | [0.15105939 0.4917969 0.34299042 0.62617192] | [0.14691699 0.640625 0.84946742 0.87656256] | 13C NMR | 100 MHz | CDCl3 | 166.8, 145.2, 143.3, 141.7, 132.0, 129.9, 128.6, 127.6, 125.5 (q, J=3.7 Hz), 122.9, 113.2, 61.0, 42.8, 32.7, 20.4, 14.2 | null | [(166.8, None, None), (145.2, None, None), (143.3, None, None), (141.7, None, None), (132.0, None, None), (129.9, None, None), (128.6, None, None), (127.6, None, None), (125.5, 'q', 3.7), (122.9, None, None), (113.2, None, None), (61.0, None, None), (42.8, None, None), (32.7, None, None), (20.4, None, None), (14.2, Non... | 21 | 17 | 16 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1cccc(C)c1 | 10 | 10 | [0.15105939 0.09492188 0.30073797 0.24316408] | [0.14802163 0.27148439 0.85001971 0.49648439] | 1H NMR | 400 MHz | CDCl3 | 7.16 (t, J=7.6 Hz, 1H), 7.03-6.94 (m, 6H), 6.51-6.48 (m, 2H), 4.16 (q, J=7.2 Hz, 2H), 3.95 (d, J=6.4 Hz, 2H), 3.72 (s, 2H), 2.97 (br, 1H), 2.31 (s, 3H), 2.24 (s, 3H), 1.23 (t, J=7.2 Hz, 3H) | null | [('t', ['7.6Hz'], '1H', 7.16, 7.16), ('m', [], '6H', 7.03, 6.94), ('m', [], '2H', 6.51, 6.48), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['6.4Hz'], '2H', 3.95, 3.95), ('s', [], '2H', 3.72, 3.72), ('br', [], '1H', 2.97, 2.97), ('s', [], '3H', 2.31, 2.31), ('s', [], '3H', 2.24, 2.24), ('t', ['7.2Hz'], '3H', 1.23, 1.23)] | 25 | 14 | 25 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1cccc(C)c1 | 10 | 10 | [0.15105939 0.09492188 0.30073797 0.24316408] | [0.14802163 0.27148439 0.85001971 0.49648439] | 13C NMR | 100 MHz | CDCl3 | 167.2, 145.3, 140.8, 139.0, 138.1, 133.0, 129.8, 129.1, 128.4, 127.4, 127.0, 125.3, 113.3, 60.9, 42.8, 32.7, 21.5, 20.4, 14.2 | null | [(167.2, None, None), (145.3, None, None), (140.8, None, None), (139.0, None, None), (138.1, None, None), (133.0, None, None), (129.8, None, None), (129.1, None, None), (128.4, None, None), (127.4, None, None), (127.0, None, None), (125.3, None, None), (113.3, None, None), (60.9, None, None), (42.8, None, None), (32.7,... | 21 | 19 | 19 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1cccc(Cl)c1 | 10 | 10 | [0.15078323 0.51093754 0.30073797 0.66250001] | [0.14691699 0.67695317 0.85057205 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 7.25 (s, 1H), 7.19-7.18 (m, 2H), 7.09-7.07 (m, 1H), 7.02-6.98 (m, 3H), 6.52-6.49 (m, 2H), 4.17 (q, J=7.2 Hz, 2H), 3.95 (d, J=6.0 Hz, 2H), 3.73 (s, 2H), 3.49 (br, 1H), 2.24 (s, 3H), 1.24 (t, J=7.2 Hz, 3H) | null | [('s', [], '1H', 7.25, 7.25), ('m', [], '2H', 7.19, 7.18), ('m', [], '1H', 7.09, 7.07), ('m', [], '3H', 7.02, 6.98), ('m', [], '2H', 6.52, 6.49), ('q', ['7.2Hz'], '2H', 4.17, 4.17), ('d', ['6.0Hz'], '2H', 3.95, 3.95), ('s', [], '2H', 3.73, 3.73), ('br', [], '1H', 3.49, 3.49), ('s', [], '3H', 2.24, 2.24), ('t', ['7.2Hz'... | 22 | 13 | 22 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1cccc(Cl)c1 | 10 | 10 | [0.15078323 0.51093754 0.30073797 0.66250001] | [0.14691699 0.67695317 0.85057205 0.91328129] | 13C NMR | 100 MHz | CDCl3 | 166.9, 145.1, 141.6, 141.1, 134.3, 132.1, 129.9, 129.7, 128.4, 127.5, 126.5, 126.4, 113.3, 61.0, 42.8, 32.5, 20.4, 14.2 | null | [(166.9, None, None), (145.1, None, None), (141.6, None, None), (141.1, None, None), (134.3, None, None), (132.1, None, None), (129.9, None, None), (129.7, None, None), (128.4, None, None), (127.5, None, None), (126.5, None, None), (126.4, None, None), (113.3, None, None), (61.0, None, None), (42.8, None, None), (32.5,... | 20 | 18 | 18 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1ccccc1F | 11 | 11 | [0.15133554 0.09335938 0.3004618 0.22753908] | [0.1550637 0.24218752 0.68211461 0.25703126] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.15 (m, 2H), 7.07-7.03 (m, 1H), 7.01-6.95 (m, 4H), 6.53-6.50 (m, 2H), 4.16 (q, J=7.2 Hz, 2H), 3.98 (d, J=6.4 Hz, 2H), 3.77 (s, 2H), 3.01 (br, 1H), 2.24 (s, 3H), 1.23 (t, J=7.2 Hz, 3H) | null | [('m', [], '2H', 7.23, 7.15), ('m', [], '1H', 7.07, 7.03), ('m', [], '4H', 7.01, 6.95), ('m', [], '2H', 6.53, 6.5), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['6.4Hz'], '2H', 3.98, 3.98), ('s', [], '2H', 3.77, 3.77), ('br', [], '1H', 3.01, 3.01), ('s', [], '3H', 2.24, 2.24), ('t', ['7.2Hz'], '3H', 1.23, 1.23)] | 22 | 13 | 22 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1ccccc1F | 11 | 11 | [0.15133554 0.09335938 0.3004618 0.22753908] | [0.1550637 0.24218752 0.68211461 0.25703126] | 13C NMR | 100 MHz | CDCl3 | 167.0, 161.0 (d, J=243.8 Hz), 145.3, 141.7, 131.4, 130.4 (d, J=4.4 Hz), 129.8, 128.0 (d, J=8.1 Hz), 127.3, 125.9 (d, J=15.3 Hz), 124.0 (d, J=3.5 Hz), 115.2 (d, J=22 Hz), 113.3, 60.9, 42.6, 26.0 (d, J=3.5 Hz), 20.4, 14.1 | null | [(167.0, None, None), (161.0, 'd', 243.8), (145.3, None, None), (141.7, None, None), (131.4, None, None), (130.4, 'd', 4.4), (129.8, None, None), (128.0, 'd', 8.1), (127.3, None, None), (125.9, 'd', 15.3), (124.0, 'd', 3.5), (115.2, 'd', 22.0), (113.3, None, None), (60.9, None, None), (42.6, None, None), (26.0, 'd', 3.... | 20 | 18 | 18 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1ccccc1C | 11 | 11 | [0.15078323 0.52070317 0.3004618 0.6511719 ] | [0.14802163 0.68125006 0.84946742 0.90390631] | 1H NMR | 400 MHz | CDCl3 | 7.16-7.09 (m, 3H), 7.05-6.96 (m, 4H), 6.49-6.46 (m, 2H), 4.14 (q, J=7.2 Hz, 2H), 3.84 (d, J=6.4 Hz, 2H), 3.70 (s, 2H), 3.41 (br, 1H), 2.35 (s, 3H), 2.23 (s, 3H), 1.21 (t, J=7.2 Hz, 3H) | null | [('m', [], '3H', 7.16, 7.09), ('m', [], '4H', 7.05, 6.96), ('m', [], '2H', 6.49, 6.46), ('q', ['7.2Hz'], '2H', 4.14, 4.14), ('d', ['6.4Hz'], '2H', 3.84, 3.84), ('s', [], '2H', 3.7, 3.7), ('br', [], '1H', 3.41, 3.41), ('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 2.23, 2.23), ('t', ['7.2Hz'], '3H', 1.21, 1.21)] | 25 | 14 | 25 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1ccccc1C | 11 | 11 | [0.15078323 0.52070317 0.3004618 0.6511719 ] | [0.14802163 0.68125006 0.84946742 0.90390631] | 13C NMR | 100 MHz | CDCl3 | 167.3, 145.3, 141.5, 136.9, 136.2, 132.3, 130.2, 129.8, 127.3, 127.0, 126.3, 126.1, 113.2, 60.9, 42.7, 30.0, 20.4, 19.8, 14.2 | null | [(167.3, None, None), (145.3, None, None), (141.5, None, None), (136.9, None, None), (136.2, None, None), (132.3, None, None), (130.2, None, None), (129.8, None, None), (127.3, None, None), (127.0, None, None), (126.3, None, None), (126.1, None, None), (113.2, None, None), (60.9, None, None), (42.7, None, None), (30.0,... | 21 | 19 | 19 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1cccc2ccccc12 | 12 | 12 | [0.1516117 0.09140625 0.30073797 0.24785157] | [0.1474693 0.26054689 0.85057205 0.52421878] | 1H NMR | 400 MHz | CDCl3 | 7.81-7.74 (m, 3H), 7.61 (s, 1H), 7.47-7.42 (m, 2H), 7.36-7.34 (m, 1H), 7.02 (t, J=6.0 Hz, 1H), 6.97 (d, J=8.0 Hz, 2H), 6.52-6.48 (m, 2H), 4.17 (q, J=7.2 Hz, 2H), 4.00 (d, J=6.4 Hz, 2H), 3.93 (s, 2H), 3.67 (br, 1H), 2.23 (s, 3H), 1.23 (t, J=7.2 Hz, 3H) | null | [('m', [], '3H', 7.81, 7.74), ('s', [], '1H', 7.61, 7.61), ('m', [], '2H', 7.47, 7.42), ('m', [], '1H', 7.36, 7.34), ('t', ['6.0Hz'], '1H', 7.02, 7.02), ('d', ['8.0Hz'], '2H', 6.97, 6.97), ('m', [], '2H', 6.52, 6.48), ('q', ['7.2Hz'], '2H', 4.17, 4.17), ('d', ['6.4Hz'], '2H', 4.0, 4.0), ('s', [], '2H', 3.93, 3.93), ('b... | 25 | 16 | 25 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)Cc1cccc2ccccc12 | 12 | 12 | [0.1516117 0.09140625 0.30073797 0.24785157] | [0.1474693 0.26054689 0.85057205 0.52421878] | 13C NMR | 100 MHz | CDCl3 | 167.2, 145.3, 141.2, 136.6, 133.6, 132.8, 132.2, 129.9, 128.2, 127.6, 127.5, 127.4, 127.0, 126.4, 126.0, 125.4, 113.3, 60.9, 42.9, 32.9, 20.4, 14.2 | null | [(167.2, None, None), (145.3, None, None), (141.2, None, None), (136.6, None, None), (133.6, None, None), (132.8, None, None), (132.2, None, None), (129.9, None, None), (128.2, None, None), (127.6, None, None), (127.5, None, None), (127.4, None, None), (127.0, None, None), (126.4, None, None), (126.0, None, None), (125... | 24 | 22 | 22 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)CC | 12 | 12 | [0.15078323 0.53359376 0.29935717 0.63828131] | [0.1474693 0.64960942 0.84946742 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 7.00 (d, J=8.0 Hz, 2H), 6.76 (t, J=6.4 Hz, 1H), 6.56-6.53 (m, 2H), 4.19 (q, J=7.2 Hz, 2H), 3.90 (d, J=6.4 Hz, 2H), 3.29 (br, 1H), 2.39 (t, J=7.6 Hz, 2H), 2.24 (s, 3H), 1.29 (t, J=7.2 Hz, 3H), 1.06 (t, J=7.6 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.0, 7.0), ('t', ['6.4Hz'], '1H', 6.76, 6.76), ('m', [], '2H', 6.56, 6.53), ('q', ['7.2Hz'], '2H', 4.19, 4.19), ('d', ['6.4Hz'], '2H', 3.9, 3.9), ('br', [], '1H', 3.29, 3.29), ('t', ['7.6Hz'], '2H', 2.39, 2.39), ('s', [], '3H', 2.24, 2.24), ('t', ['7.2Hz'], '3H', 1.29, 1.29), ('t', ['7.6Hz'], '3... | 21 | 10 | 21 |
10.1002_adsc.202200184 | CCOC(=O)C(=CCNc1ccc(C)cc1)CC | 12 | 12 | [0.15078323 0.53359376 0.29935717 0.63828131] | [0.1474693 0.64960942 0.84946742 0.88593754] | 13C NMR | 100 MHz | CDCl3 | 167.3, 145.5, 138.7, 135.9, 129.8, 127.2, 113.2, 60.6, 42.3, 20.6, 20.4, 14.3, 13.8 | null | [(167.3, None, None), (145.5, None, None), (138.7, None, None), (135.9, None, None), (129.8, None, None), (127.2, None, None), (113.2, None, None), (60.6, None, None), (42.3, None, None), (20.6, None, None), (20.4, None, None), (14.3, None, None), (13.8, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202200184 | CCOC(=O)/C(C)=C/C(C)Nc1ccc(C)cc1 | 13 | 13 | [0.15133554 0.09262696 0.29880486 0.1890625 ] | [0.14967859 0.2046875 0.60423754 0.21953126] | 1H NMR | 400 MHz | CDCl3 | 6.96 (d, J=8.4 Hz, 2H), 6.61-6.58 (m, 1H), 6.48-6.44 (m, 2H), 4.27-4.10 (m, 3H), 3.55 (br, 1H), 2.22 (s, 3H), 1.96 (d, J=1.2 Hz, 3H), 1.32-1.26 (m, 6H) | null | [('d', ['8.4Hz'], '2H', 6.96, 6.96), ('m', [], '1H', 6.61, 6.58), ('m', [], '2H', 6.48, 6.44), ('m', [], '3H', 4.27, 4.1), ('br', [], '1H', 3.55, 3.55), ('s', [], '3H', 2.22, 2.22), ('d', ['1.2Hz'], '3H', 1.96, 1.96), ('m', [], '6H', 1.32, 1.26)] | 21 | 10 | 21 |
10.1002_adsc.202200184 | CCOC(=O)/C(C)=C/C(C)Nc1ccc(C)cc1 | 13 | 13 | [0.15133554 0.09262696 0.29880486 0.1890625 ] | [0.14967859 0.2046875 0.60423754 0.21953126] | 13C NMR | 100 MHz | CDCl3 | 167.9, 146.0, 144.9, 129.8, 127.8, 127.0, 113.5, 60.7, 47.9, 20.8, 20.4, 14.2, 12.7 | null | [(167.9, None, None), (146.0, None, None), (144.9, None, None), (129.8, None, None), (127.8, None, None), (127.0, None, None), (113.5, None, None), (60.7, None, None), (47.9, None, None), (20.8, None, None), (20.4, None, None), (14.2, None, None), (12.7, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)C(C)=O | 13 | 13 | [0.15050707 0.4246094 0.25820938 0.50664065] | [0.14802163 0.51953129 0.47057624 0.53515629] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.24 (m, 1H), 7.22-7.15 (m, 4H), 4.17-4.12 (m, 2H), 3.78 (t, J=7.6 Hz, 1H), 3.17-3.13 (m, 2H), 2.19 (s, 3H), 1.20 (t, J=7.2 Hz, 3H) | null | [('m', [], '1H', 7.29, 7.24), ('m', [], '4H', 7.22, 7.15), ('m', [], '2H', 4.17, 4.12), ('t', ['7.6Hz'], '1H', 3.78, 3.78), ('m', [], '2H', 3.17, 3.13), ('s', [], '3H', 2.19, 2.19), ('t', ['7.2Hz'], '3H', 1.2, 1.2)] | 16 | 8 | 16 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)C(C)=O | 13 | 13 | [0.15050707 0.4246094 0.25820938 0.50664065] | [0.14802163 0.51953129 0.47057624 0.53515629] | 13C NMR | 100 MHz | CDCl3 | 202.5, 169.1, 138.2, 128.8, 128.6, 126.7, 61.5, 61.3, 34.0, 29.6, 14.0 | null | [(202.5, None, None), (169.1, None, None), (138.2, None, None), (128.8, None, None), (128.6, None, None), (126.7, None, None), (61.5, None, None), (61.3, None, None), (34.0, None, None), (29.6, None, None), (14.0, None, None)] | 13 | 11 | 11 |
10.1002_adsc.202200184 | c1ccc(P(c2ccccc2)(CC(C)=O)=O)cc1 | 13 | 13 | [0.15078323 0.70937501 0.23307884 0.77890631] | [0.14926434 0.78828129 0.52359888 0.80390629] | 1H NMR | 400 MHz | CDCl3 | 7.77-7.72 (m, 4H), 7.55-7.50 (m, 2H), 7.47-7.42 (m, 4H), 3.62 (d, J=14.8 Hz, 2H), 2.24 (s, 3H) | null | [('m', [], '4H', 7.77, 7.72), ('m', [], '2H', 7.55, 7.5), ('m', [], '4H', 7.47, 7.42), ('d', ['14.8Hz'], '2H', 3.62, 3.62), ('s', [], '3H', 2.24, 2.24)] | 15 | 5 | 15 |
10.1002_adsc.202200184 | c1ccc(P(c2ccccc2)(CC(C)=O)=O)cc1 | 13 | 13 | [0.15078323 0.70937501 0.23307884 0.77890631] | [0.14926434 0.78828129 0.52359888 0.80390629] | 13C NMR | 100 MHz | CDCl3 | 201.4, 132.3 (d, J=2.8 Hz), 131.7 (d, J=102.7 Hz), 130.8 (d, J=9.8 Hz), 128.8 (d, J=12.3 Hz), 47.7, 47.1, 32.7 | null | [(201.4, None, None), (132.3, 'd', 2.8), (131.7, 'd', 102.7), (130.8, 'd', 9.8), (128.8, 'd', 12.3), (47.7, None, None), (47.1, None, None), (32.7, None, None)] | 15 | 7 | 8 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=C(C)Nc1ccc(C(=O)OCCN(CC)CC)cc1 | 14 | 14 | [0.15188787 0.14873048 0.43909399 0.28242188] | [0.14802163 0.29726564 0.84725811 0.3386719 ] | 1H NMR | 400 MHz | CDCl3 | 11.38 (br, 1H), 7.97(d, J=8.8 Hz, 2H), 7.31-7.25 (m, 2H), 7.21-7.15 (m, 3H), 7.02 (d, J=8.8 Hz, 2H), 4.37 (t, J=6.0 Hz, 2H), 4.16 (q, J=7.2 Hz, 2H), 3.74 (s, 2H), 2.84 (t, J=6.4 Hz, 2H), 2.63 (q, J=7.2 Hz, 4H), 2.11 (s, 3H), 1.22 (t, J=7.2 Hz, 3H), 1.07 (t, J=6.8 Hz, 6H) | null | [('br', [], '1H', 11.38, 11.38), ('d', ['8.8Hz'], '2H', 7.97, 7.97), ('m', [], '2H', 7.31, 7.25), ('m', [], '3H', 7.21, 7.15), ('d', ['8.8Hz'], '2H', 7.02, 7.02), ('t', ['6.0Hz'], '2H', 4.37, 4.37), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('s', [], '2H', 3.74, 3.74), ('t', ['6.4Hz'], '2H', 2.84, 2.84), ('q', ['7.2Hz'], '4H... | 34 | 14 | 34 |
10.1002_adsc.202200184 | CCOC(=O)C(Cc1ccccc1)=C(C)Nc1ccc(C(=O)OCCN(CC)CC)cc1 | 14 | 14 | [0.15188787 0.14873048 0.43909399 0.28242188] | [0.14802163 0.29726564 0.84725811 0.3386719 ] | 13C NMR | 100 MHz | CDCl3 | 170.7, 166.2, 155.4, 144.4, 141.7, 130.8, 128.3, 127.8, 125.7, 125.1, 122.2, 98.7, 63.3, 59.7, 51.1, 47.9, 32.8, 17.3, 14.4, 12.1 | null | [(170.7, None, None), (166.2, None, None), (155.4, None, None), (144.4, None, None), (141.7, None, None), (130.8, None, None), (128.3, None, None), (127.8, None, None), (125.7, None, None), (125.1, None, None), (122.2, None, None), (98.7, None, None), (63.3, None, None), (59.7, None, None), (51.1, None, None), (47.9, N... | 26 | 20 | 20 |
10.1002_adsc.202200184 | Cc1ccc(N2CCC(Cc3ccccc3)C2=O)cc1 | 14 | 14 | [0.14995474 0.59843753 0.37309182 0.6484375 ] | [0.14912627 0.65937504 0.49708758 0.67343756] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.46 (m, 2H), 7.31-7.15 (m, 7H), 3.69-3.63 (m, 1H), 3.56 (td, J=8.4, 3.2 Hz, 1H), 3.30 (dd, J=13.6, 4.0 Hz, 1H), 2.94-2.86 (m, 1H), 2.81-2.75 (m, 1H), 2.32 (s, 3H), 2.18-2.10 (m, 1H), 1.88-1.79 (m, 1H) | null | [('m', [], '2H', 7.49, 7.46), ('m', [], '7H', 7.31, 7.15), ('m', [], '1H', 3.69, 3.63), ('td', ['8.4Hz', '3.2Hz'], '1H', 3.56, 3.56), ('dd', ['13.6Hz', '4.0Hz'], '1H', 3.3, 3.3), ('m', [], '1H', 2.94, 2.86), ('m', [], '1H', 2.81, 2.75), ('s', [], '3H', 2.32, 2.32), ('m', [], '1H', 2.18, 2.1), ('m', [], '1H', 1.88, 1.79... | 19 | 10 | 19 |
10.1002_adsc.202200184 | Cc1ccc(N2CCC(Cc3ccccc3)C2=O)cc1 | 14 | 14 | [0.14995474 0.59843753 0.37309182 0.6484375 ] | [0.14912627 0.65937504 0.49708758 0.67343756] | 13C NMR | 100 MHz | CDCl3 | 175.0, 139.4, 137.0, 134.2, 129.4, 129.1, 128.5, 126.4, 120.0, 46.8, 45.1, 37.1, 24.2, 20.9 | null | [(175.0, None, None), (139.4, None, None), (137.0, None, None), (134.2, None, None), (129.4, None, None), (129.1, None, None), (128.5, None, None), (126.4, None, None), (120.0, None, None), (46.8, None, None), (45.1, None, None), (37.1, None, None), (24.2, None, None), (20.9, None, None)] | 18 | 14 | 14 |
10.1002_ajoc.202100658 | COc1ccc(-n2cc(-c3ccccc3)nn2)cc1 | 3 | 3 | [0.35133275 0.15058595 0.64604785 0.24121096] | [0.11525736 0.25410157 0.88313423 0.34824221] | 13C NMR | 125 MHz | DMSO-d6 | 55.58, 114.91, 119.59, 121.66, 125.28, 128.12, 128.95, 130.06, 130.39, 147.10, 159.30 | null | [(55.58, None, None), (114.91, None, None), (119.59, None, None), (121.66, None, None), (125.28, None, None), (128.12, None, None), (128.95, None, None), (130.06, None, None), (130.39, None, None), (147.1, None, None), (159.3, None, None)] | 15 | 11 | 11 |
10.1002_ajoc.202100658 | COc1ccc(-n2cc(C(C)(C)O)nn2)cc1 | 3 | 3 | [0.35487134 0.6476563 0.64503678 0.7257813 ] | [0.11525736 0.73593756 0.88465084 0.83281253] | 13C NMR | 125 MHz | DMSO-d6 | 30.59, 55.52, 66.99, 114.81, 118.76, 121.49, 130.29, 156.68, 159.02 | null | [(30.59, None, None), (55.52, None, None), (66.99, None, None), (114.81, None, None), (118.76, None, None), (121.49, None, None), (130.29, None, None), (156.68, None, None), (159.02, None, None)] | 12 | 9 | 9 |
10.1002_ajoc.202100658 | COc1ccc(-n2cc(-c3ccc(C)cc3)nn2)cc1 | 4 | 4 | [0.32100186 0.12441407 0.67738976 0.23046877] | [0.11626839 0.24335938 0.88465084 0.33828127] | 13C NMR | 125 MHz | DMSO-d6 | 20.84, 55.56, 114.89, 119.14, 121.60, 125.22, 127.61, 129.48, 130.10, 137.46, 147.16, 159.25 | null | [(20.84, None, None), (55.56, None, None), (114.89, None, None), (119.14, None, None), (121.6, None, None), (125.22, None, None), (127.61, None, None), (129.48, None, None), (130.1, None, None), (137.46, None, None), (147.16, None, None), (159.25, None, None)] | 16 | 12 | 12 |
10.1002_ajoc.202100658 | c1ccc(-c2cn(-c3ccccc3)nn2)cc1 | 4 | 4 | [0.38115812 0.40507816 0.61420042 0.49882816] | [0.11551012 0.50976566 0.88363977 0.60585943] | 13C NMR | 125 MHz | DMSO-d6 | 119.61, 120.00, 125.33, 128.23 128.71, 128.99, 129.93, 130.25, 136.64, 147.30 | null | [(119.61, None, None), (128.23, None, None), (120.0, None, None), (125.33, None, None), (128.71, None, None), (128.99, None, None), (129.93, None, None), (130.25, None, None), (136.64, None, None), (147.3, None, None)] | 14 | 10 | 10 |
10.1002_anie.202414612 | CC(C)=C(C)CBr | 2 | 2 | [0.56052261 0.57929692 0.62464553 0.60976564] | [0.08955095 0.62421879 0.90988185 0.75859378] | 1H NMR | 400 MHz | CDCl3 | 4.08 (s, 2H), 1.81-1.74 (m, 6H), 1.71 (s, 3H) | null | [('s', [], '2H', 4.08, 4.08), ('m', [], '6H', 1.81, 1.74), ('s', [], '3H', 1.71, 1.71)] | 11 | 3 | 11 |
10.1002_anie.202414612 | CC(C)C(C(OCC)=O)=C(C)C | 3 | 3 | [0.44886034 0.33945315 0.54946694 0.38164065] | [0.08568147 0.39609377 0.90601242 0.51015626] | 1H NMR | 400 MHz | CDCl3 | 4.22 (q, J = 7.1 Hz, 2H), 2.80 (hept, J = 6.9 Hz, 1H), 1.74 (s, 3H), 1.73 (s, 3H), 1.31 (t, J = 7.1 Hz, 3H), 1.07 (d, J = 7.0 Hz, 6H) | null | [('q', ['7.1Hz'], '2H', 4.22, 4.22), ('hept', ['6.9Hz'], '1H', 2.8, 2.8), ('s', [], '3H', 1.74, 1.74), ('s', [], '3H', 1.73, 1.73), ('t', ['7.1Hz'], '3H', 1.31, 1.31), ('d', ['7.0Hz'], '6H', 1.07, 1.07)] | 18 | 5 | 18 |
10.1002_anie.202414612 | CC(C)C(C(OCC)=O)=C(C)C | 3 | 3 | [0.44886034 0.33945315 0.54946694 0.38164065] | [0.08568147 0.39609377 0.90601242 0.51015626] | 13C NMR | 101 MHz | CDCl3 | 170.7, 135.1, 132.3, 60.1, 28.9, 22.7, 21.2, 19.5, 14.5 | null | [(170.7, None, None), (135.1, None, None), (132.3, None, None), (60.1, None, None), (28.9, None, None), (22.7, None, None), (21.2, None, None), (19.5, None, None), (14.5, None, None)] | 10 | 8 | 9 |
10.1002_anie.202414612 | CCOC(C(CCOCc1ccccc1)=C(C)C)=O | 3 | 3 | [0.44941309 0.54531251 0.55001975 0.60859379] | [0.08955095 0.62109375 0.91319857 0.70234379] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.33 (m, 4H), 7.32-7.29 (m, 1H), 4.53 (s, 2H), 4.18 (q, J = 7.2 Hz, 2H), 3.53 (t, J = 7.3 Hz, 2H), 2.69 (t, J = 7.4 Hz, 2H), 2.02 (s, 3H), 1.86 (s, 3H), 1.28 (t, J = 7.0 Hz, 3H) | null | [('m', [], '4H', 7.39, 7.33), ('m', [], '1H', 7.32, 7.29), ('s', [], '2H', 4.53, 4.53), ('q', ['7.2Hz'], '2H', 4.18, 4.18), ('t', ['7.3Hz'], '2H', 3.53, 3.53), ('t', ['7.4Hz'], '2H', 2.69, 2.69), ('s', [], '3H', 2.02, 2.02), ('s', [], '3H', 1.86, 1.86), ('t', ['7.0Hz'], '3H', 1.28, 1.28)] | 22 | 9 | 22 |
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