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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1ccc(Br)cc1 | 22 | 23 | [0.16251839 0.74140629 0.26948204 0.79765628] | [0.14980437 0.09814454 0.85073401 0.14951172] | 1H NMR | 300 MHz | CDCl3 | 8.13-8.11 (m, 2H), 7.39 (d, J = 8.1 Hz, 2H), 7.30-7.16 (m, 5H), 5.36 (b, 1H), 5.52 (d, J = 13.5 Hz, 1H), 4.18 (d, J = 15.3 Hz, 1H), 1.52 (d, J = 6.9 Hz, 3H), 1.38 (s, 9H) | null | [('m', [], '2H', 8.13, 8.11), ('d', ['8.1Hz'], '2H', 7.39, 7.39), ('m', [], '5H', 7.3, 7.16), ('br', [], '1H', 5.36, 5.36), ('d', ['13.5Hz'], '1H', 5.52, 5.52), ('d', ['15.3Hz'], '1H', 4.18, 4.18), ('d', ['6.9Hz'], '3H', 1.52, 1.52), ('s', [], '9H', 1.38, 1.38)] | 24 | 9 | 24 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1ccc(Br)cc1 | 22 | 23 | [0.16251839 0.74140629 0.26948204 0.79765628] | [0.14980437 0.09814454 0.85073401 0.14951172] | 13C NMR | 75 MHz | CDCl3 | 155.8, 150.0, 147.0, 139.3, 128.5, 128.2, 127.8, 127.1, 123.5, 80.7, 54.1, 48.4, 28.4, 17.8 | null | [(155.8, None, None), (150.0, None, None), (147.0, None, None), (139.3, None, None), (128.5, None, None), (128.2, None, None), (127.8, None, None), (127.1, None, None), (123.5, None, None), (80.7, None, None), (54.1, None, None), (48.4, None, None), (28.4, None, None), (17.8, None, None)] | 20 | 14 | 14 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(c1cc(C)ccc1)C | 23 | 24 | [0.16279478 0.71015629 0.25953192 0.76250003] | [0.14925159 0.13515626 0.85128682 0.22421875] | 1H NMR | 300 MHz | CDCl3 | 7.26-7.15 (m, 6H), 6.89-6.76 (m, 3H), 5.46 (b, 1H), 4.43 (b, 1H), 4.02 (d, J = 15.9 Hz, 1H), 3.74 (s, 3H), 1.43 (d, J = 7.2 Hz, 3H), 1.38 (s, 9H) | null | [('m', [], '6H', 7.26, 7.15), ('m', [], '3H', 6.89, 6.76), ('br', [], '1H', 5.46, 5.46), ('br', [], '1H', 4.43, 4.43), ('d', ['15.9Hz'], '1H', 4.02, 4.02), ('s', [], '3H', 3.74, 3.74), ('d', ['7.2Hz'], '3H', 1.43, 1.43), ('s', [], '9H', 1.38, 1.38)] | 27 | 12 | 27 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(c1cc(C)ccc1)C | 23 | 24 | [0.16279478 0.71015629 0.25953192 0.76250003] | [0.14925159 0.13515626 0.85128682 0.22421875] | 13C NMR | 75 MHz | CDCl3 | 159.8, 156.2, 143.7, 140.2, 129.4, 128.2, 127.0, 126.6, 119.5, 113.2, 112.6, 80.0, 55.3, 54.0, 47.5, 28.5, 17.9 | null | [(159.8, None, None), (156.2, None, None), (143.7, None, None), (140.2, None, None), (129.4, None, None), (128.2, None, None), (127.0, None, None), (126.6, None, None), (119.5, None, None), (113.2, None, None), (112.6, None, None), (80.0, None, None), (55.3, None, None), (54.0, None, None), (47.5, None, None), (28.5, N... | 21 | 17 | 17 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(c1cccc(OC)c1)C | 24 | 24 | [0.16362396 0.27773439 0.28191967 0.33007812] | [0.14980437 0.53046879 0.85128682 0.61953126] | 1H NMR | 300 MHz | CDCl3 | 7.26-7.14 (m, 9H), 5.44 (b, 1H), 4.43 (b, 1H), 4.09 (b, 1H), 2.74 (s, 3H), 1.41 (d, J = 6.9 Hz, 3H), 1.37 (s, 9H) | null | [('m', [], '9H', 7.26, 7.14), ('br', [], '1H', 5.44, 5.44), ('br', [], '1H', 4.43, 4.43), ('br', [], '1H', 4.09, 4.09), ('s', [], '3H', 2.74, 2.74), ('d', ['6.9Hz'], '3H', 1.41, 1.41), ('s', [], '9H', 1.37, 1.37)] | 27 | 12 | 27 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(c1cccc(OC)c1)C | 24 | 24 | [0.16362396 0.27773439 0.28191967 0.33007812] | [0.14980437 0.53046879 0.85128682 0.61953126] | 13C NMR | 75 MHz | CDCl3 | 156.0, 144.3, 139.7, 134.3, 129.6, 128.3, 127.3, 127.2, 127.0, 126.8, 125.3, 80.2, 53.7, 47.7, 28.4, 17.8 | null | [(156.0, None, None), (144.3, None, None), (139.7, None, None), (134.3, None, None), (129.6, None, None), (128.3, None, None), (127.3, None, None), (127.2, None, None), (127.0, None, None), (126.8, None, None), (125.3, None, None), (80.2, None, None), (53.7, None, None), (47.7, None, None), (28.4, None, None), (17.8, N... | 21 | 17 | 16 |
10.1002_chem.201002846 | COc1ccc(C(C)N(Cc2ccccc2)C(=O)OC(C)(C)C)cc1OC | 25 | 25 | [0.1517391 0.23261719 0.27970853 0.29199221] | [0.14925159 0.09804688 0.85128682 0.1873047 ] | 1H NMR | 300 MHz | CDCl3 | 7.26-7.11 (m, 5H), 6.85-6.78 (m, 3H), 5.46 (b, 1H), 4.37 (b, 1H), 1.41 (d, J = 15.9 Hz, 1H), 3.86 (s, 3H), 3.79 (s, 3H), 1.44 (d, J = 7.2 Hz, 3H), 1.40 (s, 9H) | null | [('m', [], '5H', 7.26, 7.11), ('m', [], '3H', 6.85, 6.78), ('br', [], '1H', 5.46, 5.46), ('br', [], '1H', 4.37, 4.37), ('d', ['15.9Hz'], '1H', 1.41, 1.41), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.79, 3.79), ('d', ['7.2Hz'], '3H', 1.44, 1.44), ('s', [], '9H', 1.4, 1.4)] | 29 | 12 | 29 |
10.1002_chem.201002846 | COc1ccc(C(C)N(Cc2ccccc2)C(=O)OC(C)(C)C)cc1OC | 25 | 25 | [0.1517391 0.23261719 0.27970853 0.29199221] | [0.14925159 0.09804688 0.85128682 0.1873047 ] | 13C NMR | 75 MHz | CDCl3 | 155.6, 148.5, 147.9, 139.7, 134.0, 127.7, 126.6, 126.1, 118.5, 110.8, 110.4, 79.3, 55.4, 55.3, 53.2, 46.8, 27.9, 17.3 | null | [(155.6, None, None), (148.5, None, None), (147.9, None, None), (139.7, None, None), (134.0, None, None), (127.7, None, None), (126.6, None, None), (126.1, None, None), (118.5, None, None), (110.8, None, None), (110.4, None, None), (79.3, None, None), (55.4, None, None), (55.3, None, None), (53.2, None, None), (46.8, N... | 22 | 18 | 18 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1ccc2ccccc2c1 | 25 | 25 | [0.15201551 0.6589844 0.26671812 0.71210942] | [0.14925159 0.51953129 0.85128682 0.60078129] | 1H NMR | 300 MHz | CDCl3 | 7.81-7.76 (m, 3H), 7.70 (s, 1H), 7.48-7.42 (m, 3H), 7.26-7.14 (m, 5H), 5.75 (b, 1H), 4.47 (b, 1H), 4.04 (d, J = 12.3 Hz, 1H), 1.56 (d, J = 7.2 Hz, 3H), 1.42 (s, 9H) | null | [('m', [], '3H', 7.81, 7.76), ('s', [], '1H', 7.7, 7.7), ('m', [], '3H', 7.48, 7.42), ('m', [], '5H', 7.26, 7.14), ('br', [], '1H', 5.75, 5.75), ('br', [], '1H', 4.47, 4.47), ('d', ['12.3Hz'], '1H', 4.04, 4.04), ('d', ['7.2Hz'], '3H', 1.56, 1.56), ('s', [], '9H', 1.42, 1.42)] | 27 | 14 | 27 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1ccc2ccccc2c1 | 25 | 25 | [0.15201551 0.6589844 0.26671812 0.71210942] | [0.14925159 0.51953129 0.85128682 0.60078129] | 13C NMR | 75 MHz | CDCl3 | 156.3, 140.1, 139.4, 133.2, 132.7, 128.2, 128.1, 128.0, 127.6, 126.9, 126.6, 126.1, 125.9, 125.3, 80.0, 54.0, 47.4, 28.4, 17.9 | null | [(156.3, None, None), (140.1, None, None), (139.4, None, None), (133.2, None, None), (132.7, None, None), (128.2, None, None), (128.1, None, None), (128.0, None, None), (127.6, None, None), (126.9, None, None), (126.6, None, None), (126.1, None, None), (125.9, None, None), (125.3, None, None), (80.0, None, None), (54.0... | 24 | 20 | 19 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1cccs1 | 26 | 26 | [0.15422663 0.27343752 0.25013461 0.31367188] | [0.14925159 0.13515626 0.85128682 0.22421875] | 1H NMR | 300 MHz | CDCl3 | 7.29-7.18 (m, 6H), 6.95-6.92 (m, 2H), 5.62 (d, J = 99.3 Hz, 1H), 4.50 (b, 1H), 4.07 (d, J = 16.5 Hz, 1H), 1.48 (d, J = 6.9 Hz, 3H), 1.42 (s, 9H) | null | [('m', [], '6H', 7.29, 7.18), ('m', [], '2H', 6.95, 6.92), ('d', ['99.3Hz'], '1H', 5.62, 5.62), ('br', [], '1H', 4.5, 4.5), ('d', ['16.5Hz'], '1H', 4.07, 4.07), ('d', ['6.9Hz'], '3H', 1.48, 1.48), ('s', [], '9H', 1.42, 1.42)] | 23 | 10 | 23 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1cccs1 | 26 | 26 | [0.15422663 0.27343752 0.25013461 0.31367188] | [0.14925159 0.13515626 0.85128682 0.22421875] | 13C NMR | 75 MHz | CDCl3 | 155.6, 146.3, 139.9, 128.1, 126.7, 126.5, 126.4, 124.5, 80.0, 50.2, 47.0, 28.3, 19.3 | null | [(155.6, None, None), (146.3, None, None), (139.9, None, None), (128.1, None, None), (126.7, None, None), (126.5, None, None), (126.4, None, None), (124.5, None, None), (80.0, None, None), (50.2, None, None), (47.0, None, None), (28.3, None, None), (19.3, None, None)] | 18 | 14 | 13 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCc2ccccc21 | 26 | 26 | [0.1517391 0.68046878 0.24377759 0.73359379] | [0.14925159 0.53046879 0.85128682 0.61953126] | 1H NMR | 300 MHz | CDCl3 | 7.29-7.19 (m, 9H), 5.95 (b, 0.5H), 5.37 (s, 0.5H), 4.67-4.42 (m, 1H), 4.11-4.38 (m, 1H), 2.89-2.71 (m, 2H), 2.32 (d, J = 18.6 Hz, 1H), 1.90 (b, 1H), 1.37 (s, 9H) | null | [('m', [], '9H', 7.29, 7.19), ('br', [], '0.5H', 5.95, 5.95), ('s', [], '0.5H', 5.37, 5.37), ('m', [], '1H', 4.67, 4.42), ('m', [], '1H', 4.38, 4.11), ('m', [], '2H', 2.89, 2.71), ('d', ['18.6Hz'], '1H', 2.32, 2.32), ('br', [], '1H', 1.9, 1.9), ('s', [], '9H', 1.37, 1.37)] | 25 | 12 | 25 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCCc2ccccc21 | 27 | 27 | [0.15201551 0.3074219 0.23189274 0.36054688] | [0.14980437 0.09726563 0.85128682 0.14765626] | 1H NMR | 300 MHz | CDCl3 | 7.27-7.08 (m, 9H), 5.62-5.57 (m, 0.5 H), 4.92 (b, 0.5 H), 4.68 (d, J = 15.3 Hz, 0.5H), 4.46 (d, J = 16.5 Hz, 0.5H), 4.14 (d, J = 15.6 Hz, 0.5H), 3.80 (d, J = 16.5 Hz, 0.5H), 2.79-2.69 (m, 2H), 2.10-1.57 (m, 4H), 1.36 (s, 9H) | null | [('m', [], '9H', 7.27, 7.08), ('m', [], '0.5H', 5.62, 5.57), ('br', [], '0.5H', 4.92, 4.92), ('d', ['15.3Hz'], '0.5H', 4.68, 4.68), ('d', ['16.5Hz'], '0.5H', 4.46, 4.46), ('d', ['15.6Hz'], '0.5H', 4.14, 4.14), ('d', ['16.5Hz'], '0.5H', 3.8, 3.8), ('m', [], '2H', 2.79, 2.69), ('m', [], '4H', 2.1, 1.57), ('s', [], '9H', ... | 27 | 13 | 27 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(C)C1CCCc2ccccc21 | 28 | 28 | [0.1517391 0.38535158 0.22360099 0.43828128] | [0.14925159 0.09799805 0.85018126 0.22265627] | 1H NMR | 300 MHz | CDCl3 | 7.15-7.09 (m, 4H), 5.25-5.47 (m, 0.5 H), 5.25-5.19 (m, 0.5 H), 2.76-2.71 (m, 2H), 2.60 (d, J = 23.4 Hz, 3H), 2.02-1.98 (m, 2H), 1.88-1.71 (m, 2H), 1.51 (d, J = 19.5 Hz, 9H) | null | [('m', [], '4H', 7.15, 7.09), ('m', [], '0.5H', 5.47, 5.25), ('m', [], '0.5H', 5.25, 5.19), ('m', [], '2H', 2.76, 2.71), ('d', ['23.4Hz'], '3H', 2.6, 2.6), ('m', [], '2H', 2.02, 1.98), ('m', [], '2H', 1.88, 1.71), ('d', ['19.5Hz'], '9H', 1.51, 1.51)] | 23 | 10 | 23 |
10.1039_c5ob01222h | COc1ccc2c(c1)CCCC2=O | 2 | 2 | [0.15354483 0.23906251 0.28941541 0.30078127] | [0.14802163 0.23789065 0.84836274 0.34414064] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 8.8 Hz, 1H), 6.74 (dd, J = 8.8, 2.4 Hz, 1H), 6.63 (d, J = 2.4 Hz, 1H), 3.78 (s, 3H), 2.85 (t, J = 6.0 Hz, 2H), 2.53 (t, J = 6.4 Hz, 2H), 2.08-2.00 (m, 2H) | null | [('d', ['8.8Hz'], '1H', 7.93, 7.93), ('dd', ['8.8Hz', '2.4Hz'], '1H', 6.74, 6.74), ('d', ['2.4Hz'], '1H', 6.63, 6.63), ('s', [], '3H', 3.78, 3.78), ('t', ['6.0Hz'], '2H', 2.85, 2.85), ('t', ['6.4Hz'], '2H', 2.53, 2.53), ('m', [], '2H', 2.08, 2.0)] | 12 | 7 | 12 |
10.1039_c5ob01222h | COc1ccc2c(c1)CCCC2=O | 2 | 2 | [0.15354483 0.23906251 0.28941541 0.30078127] | [0.14802163 0.23789065 0.84836274 0.34414064] | 13C NMR | 100 MHz | CDCl3 | 197.2, 163.5, 146.9, 129.6, 126.3, 113.0, 112.6, 55.4, 38.9, 30.2, 23.4 | null | [(197.2, None, None), (163.5, None, None), (146.9, None, None), (129.6, None, None), (126.3, None, None), (113.0, None, None), (112.6, None, None), (55.4, None, None), (38.9, None, None), (30.2, None, None), (23.4, None, None)] | 11 | 11 | 11 |
10.1039_c5ob01222h | Cc1ccc2c(c1)CCCC2=O | 2 | 2 | [0.1529925 0.36835938 0.27892136 0.43164066] | [0.18502704 0.36699222 0.84725811 0.47343753] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 8.0 Hz, 1H), 7.10 (d, J = 8.0 Hz, 1H), 7.05 (s, 1H), 2.91 (t, J = 6.0 Hz, 2H), 2.62 (t, J =6.4 Hz, 2H), 2.37 (s, 3H), 2.15-2.07 (m, 2H) | null | [('d', ['8.0Hz'], '1H', 7.93, 7.93), ('d', ['8.0Hz'], '1H', 7.1, 7.1), ('s', [], '1H', 7.05, 7.05), ('t', ['6.0Hz'], '2H', 2.91, 2.91), ('t', ['6.4Hz'], '2H', 2.62, 2.62), ('s', [], '3H', 2.37, 2.37), ('m', [], '2H', 2.15, 2.07)] | 12 | 7 | 12 |
10.1039_c5ob01222h | Cc1ccc2c(c1)CCCC2=O | 2 | 2 | [0.1529925 0.36835938 0.27892136 0.43164066] | [0.18502704 0.36699222 0.84725811 0.47343753] | 13C NMR | 100 MHz | CDCl3 | 198.2, 144.6, 144.2, 130.3, 129.2, 127.6, 127.3, 39.1, 29.7, 23.4, 21.7 | null | [(198.2, None, None), (144.6, None, None), (144.2, None, None), (130.3, None, None), (129.2, None, None), (127.6, None, None), (127.3, None, None), (39.1, None, None), (29.7, None, None), (23.4, None, None), (21.7, None, None)] | 11 | 11 | 11 |
10.1039_c5ob01222h | Cc1cc(C)c2c(c1)C(=O)CCC2 | 2 | 2 | [0.1529925 0.50078128 0.27892136 0.57890628] | [0.2916247 0.49687503 0.84836274 0.60156254] | 1H NMR | 400 MHz | CDCl3 | 7.73 (s, 1H), 7.18 (s, 1H), 2.81 (t, J = 6.0 Hz, 2H), 2.61 (t, J = 6.4 Hz, 2H), 2.32 (s, 3H), 2.27 (s, 3H), 2.16-2.09 (m, 2H) | null | [('s', [], '1H', 7.73, 7.73), ('s', [], '1H', 7.18, 7.18), ('t', ['6.0Hz'], '2H', 2.81, 2.81), ('t', ['6.4Hz'], '2H', 2.61, 2.61), ('s', [], '3H', 2.32, 2.32), ('s', [], '3H', 2.27, 2.27), ('m', [], '2H', 2.16, 2.09)] | 14 | 7 | 14 |
10.1039_c5ob01222h | Cc1cc(C)c2c(c1)C(=O)CCC2 | 2 | 2 | [0.1529925 0.50078128 0.27892136 0.57890628] | [0.2916247 0.49687503 0.84836274 0.60156254] | 13C NMR | 100 MHz | CDCl3 | 198.6, 139.4, 135.7, 135.4, 135.1, 132.2, 124.6, 38.3, 25.7, 22.2, 20.3, 18.9 | null | [(198.6, None, None), (139.4, None, None), (135.7, None, None), (135.4, None, None), (135.1, None, None), (132.2, None, None), (124.6, None, None), (38.3, None, None), (25.7, None, None), (22.2, None, None), (20.3, None, None), (18.9, None, None)] | 12 | 12 | 12 |
10.1039_c5ob01222h | O=C1CCCc2cc(Cl)ccc21 | 3 | 3 | [0.15216403 0.09086914 0.27505511 0.15292969] | [0.16182962 0.08935548 0.84836274 0.19501954] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 8.4 Hz, 1H), 7.30-7.24 (m, 2H), 2.94 (t, J = 6.0 Hz, 2H), 2.65 (t, J = 6.0 Hz, 2H), 2.18-2.10 (m, 2H) | null | [('d', ['8.4Hz'], '1H', 7.96, 7.96), ('m', [], '2H', 7.3, 7.24), ('t', ['6.0Hz'], '2H', 2.94, 2.94), ('t', ['6.0Hz'], '2H', 2.65, 2.65), ('m', [], '2H', 2.18, 2.1)] | 9 | 6 | 9 |
10.1039_c5ob01222h | O=C1CCCc2cc(Cl)ccc21 | 3 | 3 | [0.15216403 0.09086914 0.27505511 0.15292969] | [0.16182962 0.08935548 0.84836274 0.19501954] | 13C NMR | 100 MHz | CDCl3 | 196.8, 145.5, 139.2, 130.6, 128.4, 128.1, 126.7, 38.4, 29.1, 22.6 | null | [(196.8, None, None), (145.5, None, None), (139.2, None, None), (130.6, None, None), (128.4, None, None), (128.1, None, None), (126.7, None, None), (38.4, None, None), (29.1, None, None), (22.6, None, None)] | 10 | 10 | 10 |
10.1039_c5ob01222h | O=C1CCCc2cc(Br)ccc21 | 3 | 3 | [0.15326867 0.22109376 0.273122 0.28281252] | [0.25351465 0.2185547 0.84781045 0.30566406] | 1H NMR | 400 MHz | CDCl3 | 7.89 (d, J =8.4 Hz, 1H), 7.46-7.42 (m, 2H), 2.94 (t, J = 6.0 Hz, 2H), 2.65 (t, J = 6.4 Hz, 2H), 2.18-2.10 (m, 2H) | null | [('d', ['8.4Hz'], '1H', 7.89, 7.89), ('m', [], '2H', 7.46, 7.42), ('t', ['6.0Hz'], '2H', 2.94, 2.94), ('t', ['6.4Hz'], '2H', 2.65, 2.65), ('m', [], '2H', 2.18, 2.1)] | 9 | 6 | 9 |
10.1039_c5ob01222h | O=C1CCCc2cc(Br)ccc21 | 3 | 3 | [0.15326867 0.22109376 0.273122 0.28281252] | [0.25351465 0.2185547 0.84781045 0.30566406] | 13C NMR | 100 MHz | CDCl3 | 196.9, 145.6, 131.2, 130.9, 129.6, 128.4, 128.1, 38.4, 29.0, 22.6 | null | [(196.9, None, None), (145.6, None, None), (131.2, None, None), (130.9, None, None), (129.6, None, None), (128.4, None, None), (128.1, None, None), (38.4, None, None), (29.0, None, None), (22.6, None, None)] | 10 | 10 | 10 |
10.1039_c5ob01222h | O=C1CCCc2c1oc1ccccc21 | 3 | 3 | [0.15133554 0.77734382 0.27836902 0.82890628] | [0.14802163 0.77500006 0.84836274 0.88125001] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 8.0 Hz, 1H), 7.58 (d, J = 8.4 Hz, 1H), 7.50 (ddd, J = 8.4, 6.8, 1.2 Hz, 1H), 7.33 (ddd, J = 7.6, 7.6, 1.2 Hz, 1H), 3.01 (t, J = 6.0 Hz, 2H), 2.72 (t, J = 6.4 Hz, 2H), 2.34-2.26 (m, 2H) | null | [('d', ['8.0Hz'], '1H', 7.66, 7.66), ('d', ['8.4Hz'], '1H', 7.58, 7.58), ('ddd', ['8.4Hz', '6.8Hz', '1.2Hz'], '1H', 7.5, 7.5), ('ddd', ['7.6Hz', '7.6Hz', '1.2Hz'], '1H', 7.33, 7.33), ('t', ['6.0Hz'], '2H', 3.01, 3.01), ('t', ['6.4Hz'], '2H', 2.72, 2.72), ('m', [], '2H', 2.34, 2.26)] | 10 | 7 | 10 |
10.1039_c5ob01222h | O=C1CCCc2c1oc1ccccc21 | 3 | 3 | [0.15133554 0.77734382 0.27836902 0.82890628] | [0.14802163 0.77500006 0.84836274 0.88125001] | 13C NMR | 100 MHz | CDCl3 | 188.0, 155.4, 147.2, 134.2, 128.6, 125.9, 123.2, 121.3, 112.4, 38.1, 23.6, 20.9 | null | [(188.0, None, None), (155.4, None, None), (147.2, None, None), (134.2, None, None), (128.6, None, None), (125.9, None, None), (123.2, None, None), (121.3, None, None), (112.4, None, None), (38.1, None, None), (23.6, None, None), (20.9, None, None)] | 12 | 12 | 12 |
10.1039_c5ob01222h | O=C1CCCc2ccsc21 | 4 | 4 | [0.15050707 0.09311524 0.23998283 0.14785157] | [0.18005616 0.08925782 0.84836274 0.17734375] | 1H NMR | 400 MHz | CDCl3 | 7.60 (dd, J = 4.8, 0.8 Hz, 1H), 6.97 (d, J = 4.4 Hz, 1H), 2.88 (t, J = 6.0 Hz, 2H), 2.60 (t, J = 6.4 Hz, 2H), 2.22-2.13 (m, 2H) | null | [('dd', ['4.8Hz', '0.8Hz'], '1H', 7.6, 7.6), ('d', ['4.4Hz'], '1H', 6.97, 6.97), ('t', ['6.0Hz'], '2H', 2.88, 2.88), ('t', ['6.4Hz'], '2H', 2.6, 2.6), ('m', [], '2H', 2.22, 2.13)] | 8 | 5 | 8 |
10.1039_c5ob01222h | O=C1CCCc2ccsc21 | 4 | 4 | [0.15050707 0.09311524 0.23998283 0.14785157] | [0.18005616 0.08925782 0.84836274 0.17734375] | 13C NMR | 100 MHz | CDCl3 | 191.9, 152.2, 136.0, 133.3, 127.8, 37.7, 25.5, 23.9 | null | [(191.9, None, None), (152.2, None, None), (136.0, None, None), (133.3, None, None), (127.8, None, None), (37.7, None, None), (25.5, None, None), (23.9, None, None)] | 8 | 8 | 8 |
10.1039_c5ob01222h | c1(C2CC(=O)c3ccccc3C2)ccccc1 | 4 | 4 | [0.15105939 0.21640625 0.273122 0.27890627] | [0.2430206 0.20039063 0.84836274 0.31914065] | 1H NMR | 400 MHz | CDCl3 | 8.08 (d, J = 7.6 Hz, 1H), 7.51 (dt, J = 7.6, 1.6 Hz, 1H), 7.39-7.32 (m, 3H), 7.32-7.25 (m, 4H), 3.51-3.41 (m, 1H), 3.26-3.13 (m, 2H), 2.97 (ddd, J = 16.8, 4.0, 1.6 Hz, 1H), 2.83 (dd, J = 16.8, 12.8 Hz, 1H) | null | [('d', ['7.6Hz'], '1H', 8.08, 8.08), ('dt', ['7.6Hz', '1.6Hz'], '1H', 7.51, 7.51), ('m', [], '3H', 7.39, 7.32), ('m', [], '4H', 7.32, 7.25), ('m', [], '1H', 3.51, 3.41), ('m', [], '2H', 3.26, 3.13), ('ddd', ['16.8Hz', '4.0Hz', '1.6Hz'], '1H', 2.97, 2.97), ('dd', ['16.8Hz', '12.8Hz'], '1H', 2.83, 2.83)] | 14 | 10 | 14 |
10.1039_c5ob01222h | c1(C2CC(=O)c3ccccc3C2)ccccc1 | 4 | 4 | [0.15105939 0.21640625 0.273122 0.27890627] | [0.2430206 0.20039063 0.84836274 0.31914065] | 13C NMR | 100 MHz | CDCl3 | 197.3, 143.0, 142.9, 133.3, 131.7, 128.4, 128.3, 126.8, 126.6, 126.5, 126.2, 45.5, 40.7, 37.2 | null | [(197.3, None, None), (143.0, None, None), (142.9, None, None), (133.3, None, None), (131.7, None, None), (128.4, None, None), (128.3, None, None), (126.8, None, None), (126.6, None, None), (126.5, None, None), (126.2, None, None), (45.5, None, None), (40.7, None, None), (37.2, None, None)] | 16 | 14 | 14 |
10.1039_c6cc04647a | CCC(=O)c1cc(Cl)ccn1 | 2 | 2 | [0.1488501 0.20429688 0.27063657 0.2808594 ] | [0.14802163 0.29765626 0.84173492 0.36757814] | 1H NMR | 400 MHz | CDCl3 | 8.52 (d, J = 4.0 Hz, 1H), 7.95 (dd, J = 1.6, 0.4 Hz, 1H), 7.42 (dd, J = 4.4, 1.6 Hz, 1H), 3.14 (q, J = 5.6 Hz, 2H), 1.14 (t, J = 5.6 Hz, 3H) | null | [('d', ['4.0Hz'], '1H', 8.52, 8.52), ('dd', ['1.6Hz', '0.4Hz'], '1H', 7.95, 7.95), ('dd', ['4.4Hz', '1.6Hz'], '1H', 7.42, 7.42), ('q', ['5.6Hz'], '2H', 3.14, 3.14), ('t', ['5.6Hz'], '3H', 1.14, 1.14)] | 8 | 5 | 8 |
10.1039_c6cc04647a | CCC(=O)c1cc(Br)ccn1 | 2 | 2 | [0.14912627 0.45703129 0.26566569 0.52890627] | [0.14802163 0.53906254 0.84063029 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 8.44 (d, J = 4.4 Hz, 1H), 8.14 (d, J = 1.6 Hz, 1H), 7.59 (dd, J = 4.0, 1.6 Hz, 1H), 3.17 (q, J = 5.6 Hz, 2H), 1.38-1.11 (t, J = 6.0 Hz, 3H) | null | [('d', ['4.4Hz'], '1H', 8.44, 8.44), ('d', ['1.6Hz'], '1H', 8.14, 8.14), ('dd', ['4.0Hz', '1.6Hz'], '1H', 7.59, 7.59), ('q', ['5.6Hz'], '2H', 3.17, 3.17), ('t', ['6.0Hz'], '3H', 1.38, 1.11)] | 8 | 5 | 8 |
10.1039_c6cc04647a | CCC(=O)c1cc(C)ccn1 | 2 | 2 | [0.14912627 0.6980469 0.26345641 0.76992189] | [0.14802163 0.77968751 0.84118263 0.84843753] | 1H NMR | 400 MHz | CDCl3 | 8.48 (d, J = 4.0 Hz, 1H), 7.82 (s, 1H), 7.23 (d, J = 3.2 Hz, 1H), 3.19 (q, J =5.6 Hz, 2H), 2.38 (s, 3H), 1.70 (t, J = 5.6 Hz, 3H) | null | [('d', ['4.0Hz'], '1H', 8.48, 8.48), ('s', [], '1H', 7.82, 7.82), ('d', ['3.2Hz'], '1H', 7.23, 7.23), ('q', ['5.6Hz'], '2H', 3.19, 3.19), ('s', [], '3H', 2.38, 2.38), ('t', ['5.6Hz'], '3H', 1.7, 1.7)] | 11 | 6 | 11 |
10.1039_c6cc04647a | CCCC(=O)c1ccccn1 | 3 | 3 | [0.14912627 0.12246094 0.28858695 0.17910158] | [0.14802163 0.19550782 0.84118263 0.26464846] | 1H NMR | 400 MHz | CDCl3 | 8.62 (d, J = 3.6 Hz, 1H), 7.97 (d, J = 6.4, 1H), 7.76 (td, J = 6.0, 1.2 Hz, 1H), 7.41-7.38(m, 1H), 3.13(t, J = 5.6 Hz, 2H), 1.73-1.68 (m, 2H), 0.95 (t, J = 6.0 Hz, 3H) | null | [('d', ['3.6Hz'], '1H', 8.62, 8.62), ('d', "['6.4Hz']", '1H', 7.97, 7.97), ('td', ['6.0Hz', '1.2Hz'], '1H', 7.76, 7.76), ('m', [], '1H', 7.41, 7.38), ('t', ['5.6Hz'], '2H', 3.13, 3.13), ('m', [], '2H', 1.73, 1.68), ('t', ['6.0Hz'], '3H', 0.95, 0.95)] | 11 | 7 | 11 |
10.1039_c6cc04647a | CCCCCC(=O)c1ccccn1 | 3 | 3 | [0.14829779 0.35664063 0.31095588 0.40742188] | [0.14857395 0.41796879 0.84173492 0.48671876] | 1H NMR | 400 MHz | CDCl3 | 8.56-8.54 (m, 1H), 7.92-7.89 (m, 1H), 7.70 (td, J = 8.0, 2.0 Hz, 1H), 7.35-7.31(m, 1H), 3.08(t, J = 6.8 Hz, 2H), 1.64-1.60 (m, 2H), 1.28-1.22(m, 4H), 0.80-0.76 (m, 3H) | null | [('m', [], '1H', 8.56, 8.54), ('m', [], '1H', 7.92, 7.89), ('td', ['8.0Hz', '2.0Hz'], '1H', 7.7, 7.7), ('m', [], '1H', 7.35, 7.31), ('t', ['6.8Hz'], '2H', 3.08, 3.08), ('m', [], '2H', 1.64, 1.6), ('m', [], '4H', 1.28, 1.22), ('m', [], '3H', 0.8, 0.76)] | 15 | 9 | 15 |
10.1039_c6cc04647a | CC(C(C1N=CC=CC=1)=O)C(Cl)(Cl)Cl | 4 | 4 | [0.14912627 0.56679689 0.26290409 0.62226567] | [0.14912627 0.640625 0.84836274 0.68203126] | 1H NMR | 400 MHz | CDCl3 | 8.71 (d, J = 3.6 Hz, 1H), 8.11 (d, J = 6.4, 1H), 7.90-7.87 (m, 1H), 7.54-7.51 (m, 1H), 5.66 (q, J = 5.6 Hz, 1H), 1.62 (d, J = 5.2 Hz, 3H) | null | [('d', ['3.6Hz'], '1H', 8.71, 8.71), ('d', "['6.4Hz']", '1H', 8.11, 8.11), ('m', [], '1H', 7.9, 7.87), ('m', [], '1H', 7.54, 7.51), ('q', ['5.6Hz'], '1H', 5.66, 5.66), ('d', ['5.2Hz'], '3H', 1.62, 1.62)] | 8 | 6 | 8 |
10.1039_c6cc04647a | CC(C(C1N=CC=C(Cl)C=1)=O)C(Cl)(Cl)Cl | 4 | 4 | [0.1488501 0.77109381 0.2587617 0.84453128] | [0.14802163 0.85312506 0.84725811 0.89375004] | 1H NMR | 400 MHz | CDCl3 | 8.61 (d, J = 4.4 Hz, 1H), 8.08 (d, J = 1.6Hz, 1H), 7.53 (dd, J = 4.4, 1.6 Hz, 1H), 5.59 (q, J = 5.6 Hz, 1H), 1.61 (d, J = 5.6 Hz, 3H) | null | [('d', ['4.4Hz'], '1H', 8.61, 8.61), ('d', ['1.6Hz'], '1H', 8.08, 8.08), ('dd', ['4.4Hz', '1.6Hz'], '1H', 7.53, 7.53), ('q', ['5.6Hz'], '1H', 5.59, 5.59), ('d', ['5.6Hz'], '3H', 1.61, 1.61)] | 7 | 5 | 7 |
10.1039_c6cc04647a | C(C(C)C(=O)c1cc(Br)ccn1)(Cl)(Cl)Cl | 5 | 5 | [0.14940243 0.17275392 0.25710473 0.23828127] | [0.14802163 0.25156252 0.84836274 0.29296877] | 1H NMR | 400 MHz | CDCl3 | 8.53 (d, J = 5.2 Hz, 1H), 8.25 (d, J = 1.6 Hz, 1H), 7.69 (dd, J = 5.2, 2.0 Hz, 1H), 5.59 (q, J = 7.2 Hz, 1H), 1.61 (d, J = 7.2 Hz, 3H) | null | [('d', ['5.2Hz'], '1H', 8.53, 8.53), ('d', ['1.6Hz'], '1H', 8.25, 8.25), ('dd', ['5.2Hz', '2.0Hz'], '1H', 7.69, 7.69), ('q', ['7.2Hz'], '1H', 5.59, 5.59), ('d', ['7.2Hz'], '3H', 1.61, 1.61)] | 7 | 5 | 7 |
10.1039_c6cc04647a | C(C(C)C(=O)c1cc(C)ccn1)(Cl)(Cl)Cl | 5 | 5 | [0.14912627 0.38671879 0.25075305 0.45156251] | [0.14857395 0.46484379 0.84781045 0.50546877] | 1H NMR | 400 MHz | CDCl3 | 8.56 (d, J = 5.2 Hz, 1H), 7.93 (s, 1H), 7.34 (d, J = 4.8 Hz, 1H), 5.56 (q, J = 6.8Hz, 1H), 2.45 (s, 3H), 1.61 (d, J = 6.8 Hz, 3H) | null | [('d', ['5.2Hz'], '1H', 8.56, 8.56), ('s', [], '1H', 7.93, 7.93), ('d', ['4.8Hz'], '1H', 7.34, 7.34), ('q', ['6.8Hz'], '1H', 5.56, 5.56), ('s', [], '3H', 2.45, 2.45), ('d', ['6.8Hz'], '3H', 1.61, 1.61)] | 10 | 6 | 10 |
10.1039_c6cc04647a | CCCCC(C(C1N=CC=CC=1)=O)C(Cl)(Cl)Cl | 5 | 6 | [0.1488501 0.81875001 0.31924067 0.87187503] | [0.14802163 0.09433594 0.84394423 0.21835938] | 1H NMR | 400 MHz | CDCl3 | 8.75-8.73 (m, 1H), 8.12 (dt, J = 8.0, 1.2 Hz, 1H ), 7.87 ( td, J = 7.6, 0.8 Hz, 1H), 7.53-7.50 (m, 1H), 5.75 (dd, J = 10.8, 3.2 Hz, 1H), 2.29-2.07 (m, 2H), 1.42-1.10 (m, 4H), 0.83 (t, J = 6.8 Hz, 3H) | null | [('m', [], '1H', 8.75, 8.73), ('dt', ['8.0Hz', '1.2Hz'], '1H', 8.12, 8.12), ('td', ['7.6Hz', '0.8Hz'], '1H', 7.87, 7.87), ('m', [], '1H', 7.53, 7.5), ('dd', ['10.8Hz', '3.2Hz'], '1H', 5.75, 5.75), ('m', [], '2H', 2.29, 2.07), ('m', [], '4H', 1.42, 1.1), ('t', ['6.8Hz'], '3H', 0.83, 0.83)] | 14 | 9 | 14 |
10.1039_c5ob01651g | C(#Cc1ccc(C=C2SC(SC)=C(SC)S2)cc1)[Si](C)(C)C | 2 | 2 | [0.41479195 0.12050782 0.58104013 0.21894532] | [0.14691699 0.23281251 0.84891508 0.44140629] | 1H NMR | 300 MHz | CDCl3 | 7.43 (d, J = 8.4 Hz, 2H), 7.12 (d, J = 8.2 Hz, 2H), 6.44 (s, 1H), 2.43 (d, J = 3.2 Hz, 6H), 0.25 (s, 9H) | null | [('d', ['8.4Hz'], '2H', 7.43, 7.43), ('d', ['8.2Hz'], '2H', 7.12, 7.12), ('s', [], '1H', 6.44, 6.44), ('d', ['3.2Hz'], '6H', 2.43, 2.43), ('s', [], '9H', 0.25, 0.25)] | 20 | 5 | 20 |
10.1039_c5ob01651g | C(#Cc1cccc(C=C2SC(SC)=C(SC)S2)c1)[Si](C)(C)C | 2 | 2 | [0.41423964 0.48320315 0.58214476 0.56132815] | [0.14691699 0.59531252 0.84836274 0.88359378] | 1H NMR | 300 MHz | CDCl3 | 7.29 (s, 1H), 7.28-7.26 (m, 2H), 7.19-7.14 (m, 1H), 6.41 (s, 1H), 2.44 (s, 3H), 2.42 (s, 3H), 0.26 (s, 9H) | null | [('s', [], '1H', 7.29, 7.29), ('m', [], '2H', 7.28, 7.26), ('m', [], '1H', 7.19, 7.14), ('s', [], '1H', 6.41, 6.41), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.42, 2.42), ('s', [], '9H', 0.26, 0.26)] | 20 | 7 | 20 |
10.1039_c5ob01651g | C(#Cc1cccc(C=C2SC(SC)=C(SC)S2)c1)[Si](C)(C)C | 2 | 2 | [0.41423964 0.48320315 0.58214476 0.56132815] | [0.14691699 0.59531252 0.84836274 0.88359378] | 13C NMR | 75 MHz | CDCl3 | 136.3, 133.3, 130.3, 129.4, 128.4, 127.6, 126.6, 124.1, 123.5, 113.8, 104.9, 94.4, 19.1, 18.9 | null | [(136.3, None, None), (133.3, None, None), (130.3, None, None), (129.4, None, None), (128.4, None, None), (127.6, None, None), (126.6, None, None), (124.1, None, None), (123.5, None, None), (113.8, None, None), (104.9, None, None), (94.4, None, None), (19.1, None, None), (18.9, None, None)] | 17 | 13 | 14 |
10.1039_c5ob01651g | C(#Cc1ccccc1C=C1SC(SC)=C(SC)S1)[Si](C)(C)C | 3 | 3 | [0.44240792 0.08769531 0.55452879 0.18203126] | [0.1474693 0.2046875 0.84836274 0.49531254] | 1H NMR | 300 MHz | CDCl3 | 7.45 (d, J = 7.5 Hz, 1H), 7.35-7.31 (m, 2H), 7.13-7.06 (m, 1H), 6.98 (s, 1H), 2.45 (s, 3H), 2.41 (s, 3H), 0.27 (s, 9H) | null | [('d', ['7.5Hz'], '1H', 7.45, 7.45), ('m', [], '2H', 7.35, 7.31), ('m', [], '1H', 7.13, 7.06), ('s', [], '1H', 6.98, 6.98), ('s', [], '3H', 2.45, 2.45), ('s', [], '3H', 2.41, 2.41), ('s', [], '9H', 0.27, 0.27)] | 20 | 7 | 20 |
10.1039_c5ob01651g | C(#Cc1ccc(C(=C2SC(SC)=C(SC)S2)C(=C2SC(SC)=C(SC)S2)c2ccc(C#C[Si](C)(C)C)cc2)cc1)[Si](C)(C)C | 3 | 3 | [0.40540253 0.53828129 0.58877259 0.66640626] | [0.1474693 0.68671879 0.84836274 0.89609381] | 1H NMR | 300 MHz | CDCl3 | 7.38 (d, J = 8.6 Hz, 4H), 7.30 (d, J = 8.7 Hz, 4H), 2.42 (s, 6H), 2.38 (s, 6H), 0.23 (s, 18H) | null | [('d', ['8.6Hz'], '4H', 7.38, 7.38), ('d', ['8.7Hz'], '4H', 7.3, 7.3), ('s', [], '6H', 2.42, 2.42), ('s', [], '6H', 2.38, 2.38), ('s', [], '18H', 0.23, 0.23)] | 38 | 4 | 38 |
10.1039_c5ob01651g | C(#Cc1cccc(C(=C2SC(SC)=C(SC)S2)C(=C2SC(SC)=C(SC)S2)c2cccc(C#C[Si](C)(C)C)c2)c1)[Si](C)(C)C | 4 | 4 | [0.36674017 0.14453126 0.62853958 0.23300782] | [0.14802163 0.25996094 0.84836274 0.58046876] | 1H NMR | 300 MHz | CDCl3 | 7.47 (s, 2H), 7.32-7.27 (m, 4H), 7.25-7.21 (m, 2H), 2.41 (d, J = 5.3 Hz, 12H), 0.25 (s, 18H) | null | [('s', [], '2H', 7.47, 7.47), ('m', [], '4H', 7.32, 7.27), ('m', [], '2H', 7.25, 7.21), ('d', ['5.3Hz'], '12H', 2.41, 2.41), ('s', [], '18H', 0.25, 0.25)] | 38 | 6 | 38 |
10.1039_c5ob01651g | C(#Cc1cccc(C(=C2SC(SC)=C(SC)S2)C(=C2SC(SC)=C(SC)S2)c2cccc(C#C[Si](C)(C)C)c2)c1)[Si](C)(C)C | 4 | 4 | [0.36674017 0.14453126 0.62853958 0.23300782] | [0.14802163 0.25996094 0.84836274 0.58046876] | 13C NMR | 75 MHz | CDCl3 | 137.4, 137.2, 130.8, 129.9, 128.6, 128.1, 127.1, 125.2, 123.6, 123.5, 105.0, 94.5, 19.0, 18.9 | null | [(137.4, None, None), (137.2, None, None), (130.8, None, None), (129.9, None, None), (128.6, None, None), (128.1, None, None), (127.1, None, None), (125.2, None, None), (123.6, None, None), (123.5, None, None), (105.0, None, None), (94.5, None, None), (19.0, None, None), (18.9, None, None)] | 34 | 13 | 14 |
10.1039_c5ob01651g | C(#Cc1ccccc1C(=C1SC(SC)=C(SC)S1)C(=C1SC(SC)=C(SC)S1)c1ccccc1C#C[Si](C)(C)C)[Si](C)(C)C | 4 | 4 | [0.40705947 0.61796878 0.58877259 0.70546876] | [0.14691699 0.73359379 0.84836274 0.91484378] | 1H NMR | 300 MHz | CDCl3 | 7.35-7.27 (m, 4H), 7.18-7.06 (m, 4H), 2.46 (s, 6H), 2.35 (s, 6H), 0.25 (s, 18H) | null | [('m', [], '4H', 7.35, 7.27), ('m', [], '4H', 7.18, 7.06), ('s', [], '6H', 2.46, 2.46), ('s', [], '6H', 2.35, 2.35), ('s', [], '18H', 0.25, 0.25)] | 38 | 6 | 38 |
10.1039_c5ob01651g | C(#Cc1ccccc1C(=C1SC(SC)=C(SC)S1)C(=C1SC(SC)=C(SC)S1)c1ccccc1C#C[Si](C)(C)C)[Si](C)(C)C | 4 | 4 | [0.40705947 0.61796878 0.58877259 0.70546876] | [0.14691699 0.73359379 0.84836274 0.91484378] | 13C NMR | 75 MHz | CDCl3 | 141.3, 134.5, 133.2, 129.8, 128.5, 127.5, 126.9, 126.0, 123.2, 122.3, 104.5, 97.5, 19.0, 18.7 | null | [(141.3, None, None), (134.5, None, None), (133.2, None, None), (129.8, None, None), (128.5, None, None), (127.5, None, None), (126.9, None, None), (126.0, None, None), (123.2, None, None), (122.3, None, None), (104.5, None, None), (97.5, None, None), (19.0, None, None), (18.7, None, None)] | 34 | 13 | 14 |
10.1039_c5ob01651g | S(C)C1=C(SC)SC(=Cc2ccc(C#CC#Cc3ccc(C=C4SC(SC)=C(SC)S4)cc3)cc2)S1 | 5 | 5 | [0.31868836 0.25820314 0.6771437 0.32460939] | [0.1474693 0.35312502 0.84891508 0.64609381] | 1H NMR | 300 MHz | CDCl3 | 7.49 (d, J = 8.4 Hz, 4H), 7.16 (d, J = 8.3 Hz, 4H), 6.46 (s, 2H), 2.44 (d, J = 2.4 Hz, 12H) | null | [('d', ['8.4Hz'], '4H', 7.49, 7.49), ('d', ['8.3Hz'], '4H', 7.16, 7.16), ('s', [], '2H', 6.46, 6.46), ('d', ['2.4Hz'], '12H', 2.44, 2.44)] | 22 | 4 | 22 |
10.1039_c5ob01651g | S(C)C1=C(SC)SC(=Cc2cccc(C#CC#Cc3cccc(C=C4SC(SC)=C(SC)S4)c3)c2)S1 | 5 | 5 | [0.38441438 0.68281254 0.6114177 0.77031253] | [0.14691699 0.79843756 0.84946742 0.89531253] | 1H NMR | 300 MHz | CDCl3 | 7.36 (s, 2H), 7.35-7.30 (m, 4H), 7.23-7.18 (m, 2H), 6.42 (s, 2H), 2.44 (d, J = 2.3 Hz, 12H) | null | [('s', [], '2H', 7.36, 7.36), ('m', [], '4H', 7.35, 7.3), ('m', [], '2H', 7.23, 7.18), ('s', [], '2H', 6.42, 6.42), ('d', ['2.3Hz'], '12H', 2.44, 2.44)] | 22 | 6 | 22 |
10.1039_c5ob01651g | S(C)C1=C(SC)SC(=Cc2cccc(C#CC#Cc3cccc(C=C4SC(SC)=C(SC)S4)c3)c2)S1 | 5 | 5 | [0.38441438 0.68281254 0.6114177 0.77031253] | [0.14691699 0.79843756 0.84946742 0.89531253] | 13C NMR | 75 MHz | CDCl3 | 136.6, 134.1, 130.4, 129.8, 128.7, 127.6, 127.6, 124.3, 122.1, 113.3, 81.7, 74.1, 19.1, 18.9 | null | [(136.6, None, None), (134.1, None, None), (130.4, None, None), (129.8, None, None), (128.7, None, None), (127.6, None, None), (127.6, None, None), (124.3, None, None), (122.1, None, None), (113.3, None, None), (81.7, None, None), (74.1, None, None), (19.1, None, None), (18.9, None, None)] | 28 | 12 | 14 |
10.1039_c5ob01651g | S(C)C1=C(SC)SC(=Cc2ccccc2C#CC#Cc2ccccc2C=C2SC(SC)=C(SC)S2)S1 | 6 | 6 | [0.37502496 0.39609377 0.62135947 0.48437504] | [0.1474693 0.50937502 0.84891508 0.88593754] | 1H NMR | 300 MHz | CDCl3 | 7.55 (d, J = 7.5 Hz, 2H), 7.42-7.35 (m, 4H), 7.16-7.11 (m, 2H), 6.99 (s, 2H), 2.46 (s, 6H), 2.42 (s, 6H) | null | [('d', ['7.5Hz'], '2H', 7.55, 7.55), ('m', [], '4H', 7.42, 7.35), ('m', [], '2H', 7.16, 7.11), ('s', [], '2H', 6.99, 6.99), ('s', [], '6H', 2.46, 2.46), ('s', [], '6H', 2.42, 2.42)] | 22 | 6 | 22 |
10.1039_c5ob01651g | S(C)C1=C(SC)SC(=Cc2ccccc2C#CC#Cc2ccccc2C=C2SC(SC)=C(SC)S2)S1 | 6 | 6 | [0.37502496 0.39609377 0.62135947 0.48437504] | [0.1474693 0.50937502 0.84891508 0.88593754] | 13C NMR | 75 MHz | CDCl3 | 139.1, 135.7, 133.8, 129.3, 128.2, 125.6, 125.3, 123.9, 119.7, 112.4, 81.5, 79.0, 19.1, 19.0 | null | [(139.1, None, None), (135.7, None, None), (133.8, None, None), (129.3, None, None), (128.2, None, None), (125.6, None, None), (125.3, None, None), (123.9, None, None), (119.7, None, None), (112.4, None, None), (81.5, None, None), (79.0, None, None), (19.1, None, None), (19.0, None, None)] | 28 | 12 | 14 |
10.1039_c5ob01651g | C(=S)(SC)c1sc2c(c1-c1c(C(=S)SC)sc3c1-c1ccccc1C3)-c1ccccc1C2 | 7 | 7 | [0.43467547 0.09111328 0.56060432 0.18173828] | [0.14802163 0.20429688 0.85057205 0.49687503] | 1H NMR | 300 MHz | CDCl3 | 7.43 (d, J = 7.1 Hz, 2H), 7.15-7.02 (m, 4H), 6.70 (d, J = 7.3 Hz, 2H), 3.97 (s, 4H), 2.54 (s, 6H) | null | [('d', ['7.1Hz'], '2H', 7.43, 7.43), ('m', [], '4H', 7.15, 7.02), ('d', ['7.3Hz'], '2H', 6.7, 6.7), ('s', [], '4H', 3.97, 3.97), ('s', [], '6H', 2.54, 2.54)] | 18 | 6 | 18 |
10.1039_c5ob01651g | C(=S)(SC)c1sc2c(c1-c1c(C(=S)SC)sc3c1-c1ccccc1C3)-c1ccccc1C2 | 7 | 7 | [0.43467547 0.09111328 0.56060432 0.18173828] | [0.14802163 0.20429688 0.85057205 0.49687503] | 13C NMR | 75 MHz | CDCl3 | 214.8, 152.9, 151.9, 148.3, 145.4, 138.3, 127.4, 127.3, 125.6, 124.7, 119.3, 35.6, 21.2 | null | [(214.8, None, None), (152.9, None, None), (151.9, None, None), (148.3, None, None), (145.4, None, None), (138.3, None, None), (127.4, None, None), (127.3, None, None), (125.6, None, None), (124.7, None, None), (119.3, None, None), (35.6, None, None), (21.2, None, None)] | 26 | 13 | 13 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc(Br)cc2)cc1)OCC | 2 | 2 | [0.36563551 0.15146486 0.63074889 0.26250001] | [0.11543478 0.28632813 0.88094957 0.52382814] | 1H NMR | 300MHz | CDCl3 | 7.92 (d, J = 9.0 Hz, 2 H), 7.77 (d, J = 8.6 Hz, 2 H), 7.64 (d, J = 8.5 Hz, 2 H), 7.03 (d, J = 9.0 Hz, 2 H), 4.71 (s, 2 H), 4.31 (q, J = 7.1 Hz, 2 H), 1.32 (t, J = 7.1 Hz, 3 H) | null | [('d', ['9.0Hz'], '2H', 7.92, 7.92), ('d', ['8.6Hz'], '2H', 7.77, 7.77), ('d', ['8.5Hz'], '2H', 7.64, 7.64), ('d', ['9.0Hz'], '2H', 7.03, 7.03), ('s', [], '2H', 4.71, 4.71), ('q', ['7.1Hz'], '2H', 4.31, 4.31), ('t', ['7.1Hz'], '3H', 1.32, 1.32)] | 15 | 7 | 15 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc(Br)cc2)cc1)OCC | 2 | 2 | [0.36563551 0.15146486 0.63074889 0.26250001] | [0.11543478 0.28632813 0.88094957 0.52382814] | 13C NMR | 75MHz | CDCl3 | 168.4, 160.3, 151.4, 147.4, 132.2, 124.9, 124.8, 124.1, 115.0, 65.5, 61.6, 14.2 | null | [(168.4, None, None), (160.3, None, None), (151.4, None, None), (147.4, None, None), (132.2, None, None), (124.9, None, None), (124.8, None, None), (124.1, None, None), (115.0, None, None), (65.5, None, None), (61.6, None, None), (14.2, None, None)] | 16 | 12 | 12 |
10.1039_d2ob00214k | C(C)OC(=O)COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1 | 2 | 2 | [0.36121697 0.60781255 0.63516745 0.73593756] | [0.11598709 0.74765631 0.88150191 0.91171881] | 1H NMR | 300 MHz | CDCl3 | 7.86 (d, J = 3.3 Hz, 2 H), 7.83 (d, J = 3.1 Hz, 2 H), 7.00 (d, J = 8.9 Hz, 2 H), 6.77 (d, J = 9.1 Hz, 2 H), 4.69 (s, 2 H), 4.30 (q, J = 7.2 Hz, 2 H), 3.09 (s, 6 H), 1.32 (t, J = 7.1 Hz, 3 H) | null | [('d', ['3.3Hz'], '2H', 7.86, 7.86), ('d', ['3.1Hz'], '2H', 7.83, 7.83), ('d', ['8.9Hz'], '2H', 7.0, 7.0), ('d', ['9.1Hz'], '2H', 6.77, 6.77), ('s', [], '2H', 4.69, 4.69), ('q', ['7.2Hz'], '2H', 4.3, 4.3), ('s', [], '6H', 3.09, 3.09), ('t', ['7.1Hz'], '3H', 1.32, 1.32)] | 21 | 8 | 21 |
10.1039_d2ob00214k | C(C)OC(=O)COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1 | 2 | 2 | [0.36121697 0.60781255 0.63516745 0.73593756] | [0.11598709 0.74765631 0.88150191 0.91171881] | 13C NMR | 101MHz | CDCl3 | 168.7, 158.9, 152.1, 148.1, 143.6, 124.6, 123.3, 114.8, 111.5, 65.6, 61.5, 40.3, 14.2 | null | [(168.7, None, None), (158.9, None, None), (152.1, None, None), (148.1, None, None), (143.6, None, None), (124.6, None, None), (123.3, None, None), (114.8, None, None), (111.5, None, None), (65.6, None, None), (61.5, None, None), (40.3, None, None), (14.2, None, None)] | 18 | 13 | 13 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc(N3CCOCC3)cc2)cc1)OCC | 3 | 3 | [0.34851361 0.23339846 0.64787076 0.36972658] | [0.11488246 0.3824219 0.88039733 0.62148439] | 1H NMR | 300 MHz | CDCl3 | 7.87 (d, J = 9.0 Hz, 2 H), 7.87 (d, J = 9.0 Hz, 2 H), 7.01 (d, J = 9.1 Hz, 2 H), 6.98 (d, J = 9.1 Hz, 2 H), 4.70 (s, 2 H), 4.30 (q, J = 7.2 Hz, 2 H), 3.95-3.82 (m, 4 H), 3.35-3.28 (m, 4 H), 1.32 (t, J = 7.2 Hz, 3 H) | null | [('d', ['9.0Hz'], '2H', 7.87, 7.87), ('d', ['9.0Hz'], '2H', 7.87, 7.87), ('d', ['9.1Hz'], '2H', 7.01, 7.01), ('d', ['9.1Hz'], '2H', 6.98, 6.98), ('s', [], '2H', 4.7, 4.7), ('q', ['7.2Hz'], '2H', 4.3, 4.3), ('m', [], '4H', 3.95, 3.82), ('m', [], '4H', 3.35, 3.28), ('t', ['7.2Hz'], '3H', 1.32, 1.32)] | 23 | 9 | 23 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc(N3CCOCC3)cc2)cc1)OCC | 3 | 3 | [0.34851361 0.23339846 0.64787076 0.36972658] | [0.11488246 0.3824219 0.88039733 0.62148439] | 13C NMR | 75 MHz | CDCl3 | 168.6, 159.3, 152.8, 147.9, 145.8, 124.3, 124.1, 114.9, 114.5, 66.7, 65.5, 61.5, 48.2, 14.2 | null | [(168.6, None, None), (159.3, None, None), (152.8, None, None), (147.9, None, None), (145.8, None, None), (124.3, None, None), (124.1, None, None), (114.9, None, None), (114.5, None, None), (66.7, None, None), (65.5, None, None), (61.5, None, None), (48.2, None, None), (14.2, None, None)] | 20 | 14 | 14 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc(N3CCN(C)CC3)cc2)cc1)OCC | 3 | 3 | [0.34133345 0.70390628 0.65615555 0.84140631] | [0.11488246 0.85312506 0.88039733 0.91875003] | 1H NMR | 300 MHz | CDCl3 | 7.87 (d, J = 3.4 Hz, 2 H), 7.84 (d, J = 3.4 Hz, 2 H), 7.01 (d, J = 8.2 Hz, 2 H), 6.98 (d, J = 8.2 Hz, 2 H), 4.70 (s, 2 H), 4.30 (q, J = 7.2 Hz, 2 H), 3.43-3.34 (m, 4 H), 2.64-2.55 (m, 4 H), 2.38 (s, 3 H), 1.32 (t, J = 7.1 Hz, 3 H) | null | [('d', ['3.4Hz'], '2H', 7.87, 7.87), ('d', ['3.4Hz'], '2H', 7.84, 7.84), ('d', ['8.2Hz'], '2H', 7.01, 7.01), ('d', ['8.2Hz'], '2H', 6.98, 6.98), ('s', [], '2H', 4.7, 4.7), ('q', ['7.2Hz'], '2H', 4.3, 4.3), ('m', [], '4H', 3.43, 3.34), ('m', [], '4H', 2.64, 2.55), ('s', [], '3H', 2.38, 2.38), ('t', ['7.1Hz'], '3H', 1.32... | 26 | 10 | 26 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc(N3CCN(C)CC3)cc2)cc1)OCC | 3 | 3 | [0.34133345 0.70390628 0.65615555 0.84140631] | [0.11488246 0.85312506 0.88039733 0.91875003] | 13C NMR | 75 MHz | CDCl3 | 168.6, 159.2, 152.8, 148.0, 145.4, 124.3, 124.1, 114.8, 114.7, 65.5, 61.5, 54.9, 47.9, 46.1, 14.2 | null | [(168.6, None, None), (159.2, None, None), (152.8, None, None), (148.0, None, None), (145.4, None, None), (124.3, None, None), (124.1, None, None), (114.8, None, None), (114.7, None, None), (65.5, None, None), (61.5, None, None), (54.9, None, None), (47.9, None, None), (46.1, None, None), (14.2, None, None)] | 21 | 15 | 15 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc(NC(C)=O)cc2)cc1)OCC | 4 | 4 | [0.34630433 0.36132816 0.64897544 0.48632816] | [0.11488246 0.49921879 0.88039733 0.73671876] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 6.7 Hz, 2 H), 7.90 (d, J = 6.7 Hz, 2 H), 7.68 (d, J = 8.5 Hz, 2 H), 7.34 (s, 1 H), 7.04 (d, J = 8.8 Hz, 2 H), 4.72 (s, 2 H), 4.32 (q, J = 7.2 Hz, 2 H), 2.25 (s, 3 H), 1.34 (t, J = 7.2 Hz, 3 H) | null | [('d', ['6.7Hz'], '2H', 7.92, 7.92), ('d', ['6.7Hz'], '2H', 7.9, 7.9), ('d', ['8.5Hz'], '2H', 7.68, 7.68), ('s', [], '1H', 7.34, 7.34), ('d', ['8.8Hz'], '2H', 7.04, 7.04), ('s', [], '2H', 4.72, 4.72), ('q', ['7.2Hz'], '2H', 4.32, 4.32), ('s', [], '3H', 2.25, 2.25), ('t', ['7.2Hz'], '3H', 1.34, 1.34)] | 19 | 9 | 19 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc(NC(C)=O)cc2)cc1)OCC | 4 | 4 | [0.34630433 0.36132816 0.64897544 0.48632816] | [0.11488246 0.49921879 0.88039733 0.73671876] | 13C NMR | 101 MHz | CDCl3 | 168.5, 168.2, 159.9, 149.1, 147.7, 140.0, 124.6, 123.7, 119.7, 114.9, 65.5, 61.6, 24.8, 14.2 | null | [(168.5, None, None), (168.2, None, None), (159.9, None, None), (149.1, None, None), (147.7, None, None), (140.0, None, None), (124.6, None, None), (123.7, None, None), (119.7, None, None), (114.9, None, None), (65.5, None, None), (61.6, None, None), (24.8, None, None), (14.2, None, None)] | 18 | 14 | 14 |
10.1039_d2ob00214k | COC(=O)COc1ccc(N=Nc2ccc(OC)cc2)cc1 | 5 | 5 | [0.35237984 0.11191407 0.64400453 0.22519532] | [0.11488246 0.23476564 0.88039733 0.44921879] | 1H NMR | 300 MHz | CDCl3 | 7.86 (dd, J = 1.1, 9.0 Hz, 4 H), 6.99 (dd, J = 1.9, 8.9 Hz, 4 H), 4.70 (s, 2 H), 3.87 (s, 3 H), 3.81 (s, 3 H) | null | [('dd', ['1.1Hz', '9.0Hz'], '4H', 7.86, 7.86), ('dd', ['1.9Hz', '8.9Hz'], '4H', 6.99, 6.99), ('s', [], '2H', 4.7, 4.7), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.81, 3.81)] | 16 | 7 | 16 |
10.1039_d2ob00214k | COC(=O)COc1ccc(N=Nc2ccc(OC)cc2)cc1 | 5 | 5 | [0.35237984 0.11191407 0.64400453 0.22519532] | [0.11488246 0.23476564 0.88039733 0.44921879] | 13C NMR | 101 MHz | CDCl3 | 169.0, 161.7, 159.5, 147.8, 147.0, 124.5, 124.4, 114.9, 114.2, 65.4, 55.6, 52.4 | null | [(169.0, None, None), (161.7, None, None), (159.5, None, None), (147.8, None, None), (147.0, None, None), (124.5, None, None), (124.4, None, None), (114.9, None, None), (114.2, None, None), (65.4, None, None), (55.6, None, None), (52.4, None, None)] | 16 | 12 | 12 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1)OCC | 5 | 5 | [0.33304866 0.53359376 0.66333572 0.67890629] | [0.11543478 0.69140632 0.88150191 0.92734381] | 1H NMR | 300 MHz | CDCl3 | 8.06-7.92 (m, 6 H), 7.84-7.80 (m, J = 3.1, 5.5 Hz, 2 H), 7.64 (d, J = 8.8 Hz, 2 H), 7.04 (d, J = 9.0 Hz, 2 H), 4.72 (s, 2 H), 4.31 (q, J = 7.2 Hz, 2 H), 1.33 (t, J = 7.2 Hz, 3 H) | null | [('m', [], '6H', 8.06, 7.92), ('m', ['3.1Hz', '5.5Hz'], '2H', 7.84, 7.8), ('d', ['8.8Hz'], '2H', 7.64, 7.64), ('d', ['9.0Hz'], '2H', 7.04, 7.04), ('s', [], '2H', 4.72, 4.72), ('q', ['7.2Hz'], '2H', 4.31, 4.31), ('t', ['7.2Hz'], '3H', 1.33, 1.33)] | 19 | 9 | 19 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1)OCC | 5 | 5 | [0.33304866 0.53359376 0.66333572 0.67890629] | [0.11543478 0.69140632 0.88150191 0.92734381] | 13C NMR | 75 MHz | CDCl3 | 168.4, 167.1, 160.3, 151.5, 147.6, 134.6, 133.5, 131.7, 126.8, 124.9, 123.9, 123.3, 114.9, 65.5, 61.6, 14.2 | null | [(168.4, None, None), (167.1, None, None), (160.3, None, None), (151.5, None, None), (147.6, None, None), (134.6, None, None), (133.5, None, None), (131.7, None, None), (126.8, None, None), (124.9, None, None), (123.9, None, None), (123.3, None, None), (114.9, None, None), (65.5, None, None), (61.6, None, None), (14.2,... | 24 | 16 | 16 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc3c(c2)OCCN3C)cc1)OCC | 6 | 6 | [0.36066463 0.33281253 0.63682437 0.45781253] | [0.11598709 0.46992192 0.88039733 0.73164067] | 1H NMR | 300 MHz | CDCl3 | 7.83 (d, J = 9.0 Hz, 2 H), 7.52 (dd, J = 2.2, 8.6 Hz, 1 H), 7.40 (d, J = 2.1 Hz, 1 H), 7.00 (d, J = 9.0 Hz, 2 H), 6.72 (d, J = 8.7 Hz, 1 H), 4.69 (s, 2 H), 4.36-4.24 (m, 4 H), 3.43-3.37 (m, 2 H), 3.02 (s, 3 H), 1.32 (t, J = 7.2 Hz, 3 H) | null | [('d', ['9.0Hz'], '2H', 7.83, 7.83), ('dd', ['2.2Hz', '8.6Hz'], '1H', 7.52, 7.52), ('d', ['2.1Hz'], '1H', 7.4, 7.4), ('d', ['9.0Hz'], '2H', 7.0, 7.0), ('d', ['8.7Hz'], '1H', 6.72, 6.72), ('s', [], '2H', 4.69, 4.69), ('m', [], '4H', 4.36, 4.24), ('m', [], '2H', 3.43, 3.37), ('s', [], '3H', 3.02, 3.02), ('t', ['7.2Hz'], ... | 21 | 11 | 21 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc3c(c2)OCCN3C)cc1)OCC | 6 | 6 | [0.36066463 0.33281253 0.63682437 0.45781253] | [0.11598709 0.46992192 0.88039733 0.73164067] | 13C NMR | 101 MHz | CDCl3 | 168.6, 159.0, 148.0, 144.8, 144.0, 139.1, 124.0, 120.6, 114.8, 110.8, 107.7, 65.6, 64.4, 61.5, 48.9, 38.5, 14.2 | null | [(168.6, None, None), (159.0, None, None), (148.0, None, None), (144.8, None, None), (144.0, None, None), (139.1, None, None), (124.0, None, None), (120.6, None, None), (114.8, None, None), (110.8, None, None), (107.7, None, None), (65.6, None, None), (64.4, None, None), (61.5, None, None), (48.9, None, None), (38.5, N... | 19 | 17 | 17 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)cc(OC)c2)cc1 | 7 | 7 | [0.35790303 0.65625 0.63792905 0.78437504] | [0.11598709 0.79687507 0.88039733 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 9.1 Hz, 2 H), 7.11 (d, J = 2.3 Hz, 2 H), 7.05 (d, J = 9.1 Hz, 2 H), 6.60 (t, J = 2.3 Hz, 1 H), 4.72 (s, 2 H), 4.32 (q, J = 7.0 Hz, 2 H), 3.89 (s, 6 H), 1.33 (t, J = 7.2 Hz, 3 H) | null | [('d', ['9.1Hz'], '2H', 7.94, 7.94), ('d', ['2.3Hz'], '2H', 7.11, 7.11), ('d', ['9.1Hz'], '2H', 7.05, 7.05), ('t', ['2.3Hz'], '1H', 6.6, 6.6), ('s', [], '2H', 4.72, 4.72), ('q', ['7.0Hz'], '2H', 4.32, 4.32), ('s', [], '6H', 3.89, 3.89), ('t', ['7.2Hz'], '3H', 1.33, 1.33)] | 20 | 8 | 20 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)cc(OC)c2)cc1 | 7 | 7 | [0.35790303 0.65625 0.63792905 0.78437504] | [0.11598709 0.79687507 0.88039733 0.91093753] | 13C NMR | 101 MHz | CDCl3 | 168.5, 161.1, 160.2, 154.5, 147.4, 124.8, 114.9, 103.5, 100.7, 65.5, 61.6, 55.6, 14.2 | null | [(168.5, None, None), (161.1, None, None), (160.2, None, None), (154.5, None, None), (147.4, None, None), (124.8, None, None), (114.9, None, None), (103.5, None, None), (100.7, None, None), (65.5, None, None), (61.6, None, None), (55.6, None, None), (14.2, None, None)] | 18 | 13 | 13 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c2cccnc12 | 8 | 8 | [0.3567984 0.28593751 0.63958597 0.42304688] | [0.11433013 0.43515627 0.88039733 0.69921882] | 1H NMR | 250 MHz | CDCl3 | 9.27 (d, J = 8.2 Hz, 1 H), 9.07 (d, J = 2.4 Hz, 1 H), 7.91 (d, J = 8.6 Hz, 1 H), 7.64 (dd, J = 3.8, 8.3 Hz, 1 H), 7.32 (s, 2 H), 7.05 (d, J = 8.6 Hz, 1 H), 5.06 (s, 2 H), 4.30 (q, J = 7.1 Hz, 2 H), 4.01 (s, 6 H), 3.96 (s, 3 H), 1.29 (t, J = 7.1 Hz, 3 H) | null | [('d', ['8.2Hz'], '1H', 9.27, 9.27), ('d', ['2.4Hz'], '1H', 9.07, 9.07), ('d', ['8.6Hz'], '1H', 7.91, 7.91), ('dd', ['3.8Hz', '8.3Hz'], '1H', 7.64, 7.64), ('s', [], '2H', 7.32, 7.32), ('d', ['8.6Hz'], '1H', 7.05, 7.05), ('s', [], '2H', 5.06, 5.06), ('q', ['7.1Hz'], '2H', 4.3, 4.3), ('s', [], '6H', 4.01, 4.01), ('s', []... | 23 | 11 | 23 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c2cccnc12 | 8 | 8 | [0.3567984 0.28593751 0.63958597 0.42304688] | [0.11433013 0.43515627 0.88039733 0.69921882] | 13C NMR | 63 MHz | CDCl3 | 168.3, 156.1, 153.6, 150.1, 148.9, 141.6, 140.7, 139.8, 132.1, 127.9, 122.5, 113.1, 108.9, 100.5, 66.2, 61.6, 61.1, 56.2, 14.1 | null | [(168.3, None, None), (156.1, None, None), (153.6, None, None), (150.1, None, None), (148.9, None, None), (141.6, None, None), (140.7, None, None), (139.8, None, None), (132.1, None, None), (127.9, None, None), (122.5, None, None), (113.1, None, None), (108.9, None, None), (100.5, None, None), (66.2, None, None), (61.6... | 22 | 19 | 19 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c2ccccc12 | 8 | 9 | [0.35624609 0.7832032 0.64013831 0.92031251] | [0.11488246 0.08632813 0.88150191 0.37343751] | 1H NMR | 250 MHz | CDCl3 | 8.93 (d, J = 8.1 Hz, 1 H), 8.47 (d, J = 7.9 Hz, 1 H), 7.84 (d, J = 8.4 Hz, 1 H), 7.73 (ddd, J = 1.3, 6.8, 8.1 Hz, 1 H), 7.65 (ddd, J = 1.3, 7.0, 8.2 Hz, 1 H), 7.37 (s, 2 H), 6.83 (d, J = 8.4 Hz, 1 H), 4.92 (s, 2 H), 4.35 (q, J = 7.1 Hz, 2 H), 4.04 (s, 6 H), 3.98 (s, 3 H), 1.35 (t, J = 7.1 Hz, 3 H) | null | [('d', ['8.1Hz'], '1H', 8.93, 8.93), ('d', ['7.9Hz'], '1H', 8.47, 8.47), ('d', ['8.4Hz'], '1H', 7.84, 7.84), ('ddd', ['1.3Hz', '6.8Hz', '8.1Hz'], '1H', 7.73, 7.73), ('ddd', ['1.3Hz', '7.0Hz', '8.2Hz'], '1H', 7.65, 7.65), ('s', [], '2H', 7.37, 7.37), ('d', ['8.4Hz'], '1H', 6.83, 6.83), ('s', [], '2H', 4.92, 4.92), ('q',... | 24 | 12 | 24 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c2ccccc12 | 8 | 9 | [0.35624609 0.7832032 0.64013831 0.92031251] | [0.11488246 0.08632813 0.88150191 0.37343751] | 13C NMR | 101 MHz | CDCl3 | 168.4, 156.3, 153.6, 149.2, 142.5, 140.4, 132.5, 127.7, 126.2, 125.7, 123.0, 122.4, 112.5, 104.8, 100.4, 65.8, 61.6, 61.1, 56.3, 14.2 | null | [(168.4, None, None), (156.3, None, None), (153.6, None, None), (149.2, None, None), (142.5, None, None), (140.4, None, None), (132.5, None, None), (127.7, None, None), (126.2, None, None), (125.7, None, None), (123.0, None, None), (122.4, None, None), (112.5, None, None), (104.8, None, None), (100.4, None, None), (65.... | 23 | 20 | 20 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c2c(OC)cccc12 | 9 | 9 | [0.35624609 0.45976565 0.64013831 0.59726565] | [0.11488246 0.60859379 0.88150191 0.89921878] | 1H NMR | 250 MHz | CDCl3 | 8.10 (d, J = 7.9 Hz, 1 H), 7.53 (t, J = 8.1 Hz, 1 H), 7.36 (s, 2 H), 7.27 (d, J = 8.4 Hz, 1 H), 7.08 (d, J = 7.7 Hz, 1 H), 6.79 (d, J = 8.4 Hz, 1 H), 4.87 (s, 2 H), 4.34 (q, J = 7.1 Hz, 2 H), 4.02 (s, 6 H), 3.98 (s, 3 H), 3.97 (s, 3 H), 1.34 (t, J = 7.1 Hz, 3 H) | null | [('d', ['7.9Hz'], '1H', 8.1, 8.1), ('t', ['8.1Hz'], '1H', 7.53, 7.53), ('s', [], '2H', 7.36, 7.36), ('d', ['8.4Hz'], '1H', 7.27, 7.27), ('d', ['7.7Hz'], '1H', 7.08, 7.08), ('d', ['8.4Hz'], '1H', 6.79, 6.79), ('s', [], '2H', 4.87, 4.87), ('q', ['7.1Hz'], '2H', 4.34, 4.34), ('s', [], '6H', 4.02, 4.02), ('s', [], '3H', 3.... | 26 | 12 | 26 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c2c(OC)cccc12 | 9 | 9 | [0.35624609 0.45976565 0.64013831 0.59726565] | [0.11488246 0.60859379 0.88150191 0.89921878] | 13C NMR | 63 MHz | CDCl3 | 169.4, 157.6, 155.7, 154.5, 150.0, 147.1, 141.0, 128.8, 127.4, 122.6, 116.1, 113.8, 109.7, 106.2, 101.4, 66.8, 62.4, 62.0, 57.4, 57.1, 15.1 | null | [(169.4, None, None), (157.6, None, None), (155.7, None, None), (154.5, None, None), (150.0, None, None), (147.1, None, None), (141.0, None, None), (128.8, None, None), (127.4, None, None), (122.6, None, None), (116.1, None, None), (113.8, None, None), (109.7, None, None), (106.2, None, None), (101.4, None, None), (66.... | 24 | 21 | 21 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc12 | 10 | 10 | [0.35735072 0.18515625 0.63958597 0.34414064] | [0.11543478 0.35527347 0.88039733 0.61953126] | 1H NMR | 250 MHz | CDCl3 | 8.25 (s, 1 H), 7.70 (s, 1 H), 7.71 (d, J = 8.4 Hz, 1 H), 7.32 (s, 2 H), 6.70 (d, J = 8.6 Hz, 1 H), 4.89 (s, 2 H), 4.32 (q, J = 7.1 Hz, 2 H), 4.09 (s, 3 H), 4.09 (s, 3 H), 4.00 (s, 6 H), 3.96 (s, 3 H), 1.33 (t, J = 7.1 Hz, 3 H) | null | [('s', [], '1H', 8.25, 8.25), ('s', [], '1H', 7.7, 7.7), ('d', ['8.4Hz'], '1H', 7.71, 7.71), ('s', [], '2H', 7.32, 7.32), ('d', ['8.6Hz'], '1H', 6.7, 6.7), ('s', [], '2H', 4.89, 4.89), ('q', ['7.1Hz'], '2H', 4.32, 4.32), ('s', [], '3H', 4.09, 4.09), ('s', [], '3H', 4.09, 4.09), ('s', [], '6H', 4.0, 4.0), ('s', [], '3H'... | 28 | 12 | 28 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc12 | 10 | 10 | [0.35735072 0.18515625 0.63958597 0.34414064] | [0.11543478 0.35527347 0.88039733 0.61953126] | 13C NMR | 101 MHz | CDCl3 | 168.5, 155.4, 153.5, 150.5, 149.6, 149.3, 141.5, 140.3, 129.0, 121.2, 111.5, 104.0, 101.9, 101.2, 100.3, 65.8, 61.5, 61.1, 56.1, 55.9, 55.7, 14.2 | null | [(168.5, None, None), (155.4, None, None), (153.5, None, None), (150.5, None, None), (149.6, None, None), (149.3, None, None), (141.5, None, None), (140.3, None, None), (129.0, None, None), (121.2, None, None), (111.5, None, None), (104.0, None, None), (101.9, None, None), (101.2, None, None), (100.3, None, None), (65.... | 25 | 22 | 22 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(OC)cc2NC(=O)CCC(=O)O)cc1 | 10 | 10 | [0.37889118 0.71015629 0.6169409 0.82109378] | [0.11598709 0.83281253 0.88039733 0.92343756] | 1H NMR | 300 MHz | DMSO-d6 | 12.19 (s, 1 H), 10.22 (s, 1 H), 8.04 (d, J = 2.8 Hz, 1 H), 8.00 (d, J = 8.9 Hz, 2 H), 7.74 (d, J = 9.0 Hz, 1 H), 7.13 (d, J = 9.0 Hz, 2 H), 6.78 (dd, J = 2.8, 9.1 Hz, 1 H), 3.87 (s, 3 H), 3.84 (s, 3 H), 2.79 (t, J = 6.5 Hz, 2 H), 2.58 (t, J = 6.7 Hz, 2 H) | null | [('s', [], '1H', 12.19, 12.19), ('s', [], '1H', 10.22, 10.22), ('d', ['2.8Hz'], '1H', 8.04, 8.04), ('d', ['8.9Hz'], '2H', 8.0, 8.0), ('d', ['9.0Hz'], '1H', 7.74, 7.74), ('d', ['9.0Hz'], '2H', 7.13, 7.13), ('dd', ['2.8Hz', '9.1Hz'], '1H', 6.78, 6.78), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.84, 3.84), ('t', ['6.5... | 19 | 11 | 19 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(OC)cc2NC(=O)CCC(=O)O)cc1 | 10 | 10 | [0.37889118 0.71015629 0.6169409 0.82109378] | [0.11598709 0.83281253 0.88039733 0.92343756] | 13C NMR | 101 MHz | DMSO-d6 | 174.3, 171.3, 162.5, 162.0, 146.9, 138.6, 134.9, 125.2, 119.1, 114.9, 110.4, 105.9, 56.1, 56.0, 32.1, 29.3 | null | [(174.3, None, None), (171.3, None, None), (162.5, None, None), (162.0, None, None), (146.9, None, None), (138.6, None, None), (134.9, None, None), (125.2, None, None), (119.1, None, None), (114.9, None, None), (110.4, None, None), (105.9, None, None), (56.1, None, None), (56.0, None, None), (32.1, None, None), (29.3, ... | 18 | 16 | 16 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c(Br)c1 | 13 | 13 | [0.35569378 0.72421881 0.64069065 0.85625003] | [0.11488246 0.86875006 0.88039733 0.93125006] | 1H NMR | 250 MHz | CDCl3 | 7.75 (d, J = 9.0 Hz, 1 H), 7.30 (d, J = 3.1 Hz, 3 H), 6.98 (dd, J = 2.7, 9.0 Hz, 1 H), 4.71 (s, 2 H), 4.33 (q, J = 7.1 Hz, 2 H), 3.99 (s, 6 H), 3.96 (s, 3 H), 1.35 (t, J = 7.1 Hz, 3 H) | null | [('d', ['9.0Hz'], '1H', 7.75, 7.75), ('d', ['3.1Hz'], '3H', 7.3, 7.3), ('dd', ['2.7Hz', '9.0Hz'], '1H', 6.98, 6.98), ('s', [], '2H', 4.71, 4.71), ('q', ['7.1Hz'], '2H', 4.33, 4.33), ('s', [], '6H', 3.99, 3.99), ('s', [], '3H', 3.96, 3.96), ('t', ['7.1Hz'], '3H', 1.35, 1.35)] | 21 | 9 | 21 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c(Br)c1 | 13 | 13 | [0.35569378 0.72421881 0.64069065 0.85625003] | [0.11488246 0.86875006 0.88039733 0.93125006] | 13C NMR | 63 MHz | CDCl3 | 168.0, 160.0, 153.5, 148.6, 144.2, 140.8, 127.4, 118.9, 118.6, 114.8, 100.7, 65.5, 61.7, 61.0, 56.1, 14.1 | null | [(168.0, None, None), (160.0, None, None), (153.5, None, None), (148.6, None, None), (144.2, None, None), (140.8, None, None), (127.4, None, None), (118.9, None, None), (118.6, None, None), (114.8, None, None), (100.7, None, None), (65.5, None, None), (61.7, None, None), (61.0, None, None), (56.1, None, None), (14.1, N... | 19 | 16 | 16 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c(O)c1 | 14 | 14 | [0.35790303 0.33710938 0.63848134 0.46601563] | [0.11488246 0.47812502 0.88094957 0.74218757] | 1H NMR | 300 MHz | CDCl3 | 13.57 (br s, 1 H), 7.82 (d, J = 8.8 Hz, 1 H), 7.11 (s, 2 H), 6.66 (dd, J = 2.7, 8.9 Hz, 1 H), 6.45 (d, J = 2.7 Hz, 1 H), 4.68 (s, 2 H), 4.30 (q, J = 7.1 Hz, 2 H), 3.96 (s, 6 H), 3.93 (s, 3 H), 1.32 (t, J = 7.1 Hz, 3 H) | null | [('brs', [], '1H', 13.57, 13.57), ('d', ['8.8Hz'], '1H', 7.82, 7.82), ('s', [], '2H', 7.11, 7.11), ('dd', ['2.7Hz', '8.9Hz'], '1H', 6.66, 6.66), ('d', ['2.7Hz'], '1H', 6.45, 6.45), ('s', [], '2H', 4.68, 4.68), ('q', ['7.1Hz'], '2H', 4.3, 4.3), ('s', [], '6H', 3.96, 3.96), ('s', [], '3H', 3.93, 3.93), ('t', ['7.1Hz'], '... | 22 | 10 | 22 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)c(O)c1 | 14 | 14 | [0.35790303 0.33710938 0.63848134 0.46601563] | [0.11488246 0.47812502 0.88094957 0.74218757] | 13C NMR | 101 MHz | CDCl3 | 168.1, 161.6, 155.7, 153.8, 146.1, 140.2, 134.6, 133.2, 108.2, 102.3, 99.2, 65.3, 61.6, 61.1, 56.3, 14.2 | null | [(168.1, None, None), (161.6, None, None), (155.7, None, None), (153.8, None, None), (146.1, None, None), (140.2, None, None), (134.6, None, None), (133.2, None, None), (108.2, None, None), (102.3, None, None), (99.2, None, None), (65.3, None, None), (61.6, None, None), (61.1, None, None), (56.3, None, None), (14.2, No... | 19 | 16 | 16 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc2ccccc2c1N=Nc1cc(OC)c(OC)c(OC)c1 | 15 | 15 | [0.38772829 0.08710938 0.6092084 0.22382813] | [0.11488246 0.23671876 0.88094957 0.52343754] | 1H NMR | 300 MHz | CDCl3 | 8.33 (d, J = 8.6 Hz, 1 H), 7.85 (d, J = 8.7 Hz, 2 H), 7.54 (ddd, J = 1.4, 6.8, 8.4 Hz, 1 H), 7.47 (ddd, J = 1.3, 6.7, 8.1 Hz, 1 H), 7.37 (s, 2 H), 7.36 (d, J = 8.8 Hz, 1 H), 4.79 (s, 2 H), 4.23 (q, J = 7.1 Hz, 2 H), 4.00 (s, 6 H), 3.97 (s, 3 H), 1.25 (t, J = 7.1 Hz, 3 H) | null | [('d', ['8.6Hz'], '1H', 8.33, 8.33), ('d', ['8.7Hz'], '2H', 7.85, 7.85), ('ddd', ['1.4Hz', '6.8Hz', '8.4Hz'], '1H', 7.54, 7.54), ('ddd', ['1.3Hz', '6.7Hz', '8.1Hz'], '1H', 7.47, 7.47), ('s', [], '2H', 7.37, 7.37), ('d', ['8.8Hz'], '1H', 7.36, 7.36), ('s', [], '2H', 4.79, 4.79), ('q', ['7.1Hz'], '2H', 4.23, 4.23), ('s',... | 24 | 12 | 24 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc2ccccc2c1N=Nc1cc(OC)c(OC)c(OC)c1 | 15 | 15 | [0.38772829 0.08710938 0.6092084 0.22382813] | [0.11488246 0.23671876 0.88094957 0.52343754] | 13C NMR | 75 MHz | CDCl3 | 168.8, 153.6, 149.3, 146.8, 140.8, 137.8, 130.6, 130.2, 128.2, 127.9, 127.7, 125.1, 123.4, 117.6, 100.4, 68.7, 61.3, 61.1, 56.3, 14.1 | null | [(168.8, None, None), (153.6, None, None), (149.3, None, None), (146.8, None, None), (140.8, None, None), (137.8, None, None), (130.6, None, None), (130.2, None, None), (128.2, None, None), (127.9, None, None), (127.7, None, None), (125.1, None, None), (123.4, None, None), (117.6, None, None), (100.4, None, None), (68.... | 23 | 20 | 20 |
10.1039_d2ob00214k | COC(=O)COc1ccc(N=Nc2ccc(OC)c(OC)c2)cc1 | 15 | 15 | [0.35293218 0.60976564 0.64400453 0.72382817] | [0.11598709 0.73281251 0.88150191 0.92343756] | 1H NMR | 250 MHz | CDCl3 | 7.92 (d, J = 9.0 Hz, 2 H), 7.62 (dd, J = 2.2, 8.4 Hz, 1 H), 7.52 (d, J = 2.0 Hz, 1 H), 7.09-6.98 (m, 3 H), 4.75 (s, 2 H), 4.01 (s, 3 H), 4.00 (s, 3 H), 3.86 (s, 3 H) | null | [('d', ['9.0Hz'], '2H', 7.92, 7.92), ('dd', ['2.2Hz', '8.4Hz'], '1H', 7.62, 7.62), ('d', ['2.0Hz'], '1H', 7.52, 7.52), ('m', [], '3H', 7.09, 6.98), ('s', [], '2H', 4.75, 4.75), ('s', [], '3H', 4.01, 4.01), ('s', [], '3H', 4.0, 4.0), ('s', [], '3H', 3.86, 3.86)] | 18 | 9 | 18 |
10.1039_d2ob00214k | COC(=O)COc1ccc(N=Nc2ccc(OC)c(OC)c2)cc1 | 15 | 15 | [0.35293218 0.60976564 0.64400453 0.72382817] | [0.11598709 0.73281251 0.88150191 0.92343756] | 13C NMR | 63 MHz | CDCl3 | 169.9, 160.5, 152.5, 150.5, 148.5, 147.8, 125.3, 121.4, 115.8, 111.3, 102.8, 66.3, 57.0, 56.9, 53.3 | null | [(169.9, None, None), (160.5, None, None), (152.5, None, None), (150.5, None, None), (148.5, None, None), (147.8, None, None), (125.3, None, None), (121.4, None, None), (115.8, None, None), (111.3, None, None), (102.8, None, None), (66.3, None, None), (57.0, None, None), (56.9, None, None), (53.3, None, None)] | 17 | 15 | 15 |
10.1039_d2ob00214k | C(=O)(COc1ccc(/N=N/c2cc(OC)c(OCCO)c(OC)c2)cc1)OC | 16 | 17 | [0.32807778 0.77109381 0.66775428 0.89765629] | [0.11488246 0.08613282 0.88039733 0.32558595] | 1H NMR | 250 MHz | CDCl3 | 7.91 (d, J = 8.6 Hz, 2 H), 7.24 (s, 2 H), 7.03 (d, J = 8.6 Hz, 2 H), 4.73 (s, 2 H), 4.22 (t, J = 3.9 Hz, 2 H), 3.98 (s, 6 H), 3.84 (s, 3 H), 3.76 (t, J = 4.0 Hz, 2 H) | null | [('d', ['8.6Hz'], '2H', 7.91, 7.91), ('s', [], '2H', 7.24, 7.24), ('d', ['8.6Hz'], '2H', 7.03, 7.03), ('s', [], '2H', 4.73, 4.73), ('t', ['3.9Hz'], '2H', 4.22, 4.22), ('s', [], '6H', 3.98, 3.98), ('s', [], '3H', 3.84, 3.84), ('t', ['4.0Hz'], '2H', 3.76, 3.76)] | 22 | 9 | 21 |
10.1039_d2ob00214k | C(=O)(COc1ccc(/N=N/c2cc(OC)c(OCCO)c(OC)c2)cc1)OC | 16 | 17 | [0.32807778 0.77109381 0.66775428 0.89765629] | [0.11488246 0.08613282 0.88039733 0.32558595] | 13C NMR | 63 MHz | CDCl3 | 169.8, 160.9, 154.5, 149.7, 148.3, 139.3, 125.6, 115.8, 101.0, 76.5, 66.3, 62.3, 57.2, 53.3 | null | [(169.8, None, None), (160.9, None, None), (154.5, None, None), (149.7, None, None), (148.3, None, None), (139.3, None, None), (125.6, None, None), (115.8, None, None), (101.0, None, None), (76.5, None, None), (66.3, None, None), (62.3, None, None), (57.2, None, None), (53.3, None, None)] | 19 | 14 | 14 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2cc(OC)c(OCCBr)c(OC)c2)cc1)OC | 17 | 17 | [0.33028706 0.43437503 0.66499268 0.56093751] | [0.11488246 0.57343754 0.88150191 0.83593757] | 1H NMR | 300 MHz | CDCl3 | 7.90 (d, J = 8.7 Hz, 2 H), 7.21 (s, 2 H), 7.03 (d, J = 8.8 Hz, 2 H), 4.73 (s, 2 H), 4.34 (t, J = 7.0 Hz, 2 H), 3.96 (s, 6 H), 3.84 (s, 3 H), 3.64 (t, J = 7.0 Hz, 2 H) | null | [('d', ['8.7Hz'], '2H', 7.9, 7.9), ('s', [], '2H', 7.21, 7.21), ('d', ['8.8Hz'], '2H', 7.03, 7.03), ('s', [], '2H', 4.73, 4.73), ('t', ['7.0Hz'], '2H', 4.34, 4.34), ('s', [], '6H', 3.96, 3.96), ('s', [], '3H', 3.84, 3.84), ('t', ['7.0Hz'], '2H', 3.64, 3.64)] | 21 | 8 | 21 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2cc(OC)c(OCCBr)c(OC)c2)cc1)OC | 17 | 17 | [0.33028706 0.43437503 0.66499268 0.56093751] | [0.11488246 0.57343754 0.88150191 0.83593757] | 13C NMR | 75 MHz | CDCl3 | 168.9, 160.0, 153.5, 148.9, 147.5, 138.4, 124.7, 114.9, 100.0, 72.7, 65.3, 56.2, 52.4, 29.6 | null | [(168.9, None, None), (160.0, None, None), (153.5, None, None), (148.9, None, None), (147.5, None, None), (138.4, None, None), (124.7, None, None), (114.9, None, None), (100.0, None, None), (72.7, None, None), (65.3, None, None), (56.2, None, None), (52.4, None, None), (29.6, None, None)] | 19 | 14 | 14 |
10.1039_d2ob00214k | O(C)C(=O)COc1ccc(/N=N/c2cc(OC)c(OCCN3CCN(C)CC3)c(OC)c2)cc1 | 18 | 18 | [0.30432805 0.13671876 0.69260866 0.26289063] | [0.11433013 0.27500002 0.88094957 0.61328125] | 1H NMR | 300 MHz | CDCl3 | 7.87 (d, J = 8.9 Hz, 2 H), 7.18 (s, 2 H), 7.00 (d, J = 8.9 Hz, 2 H), 4.70 (s, 2 H), 4.16 (t, J = 5.8 Hz, 2 H), 3.91 (s, 6 H), 3.81 (s, 3 H), 2.79 (t, J = 6.1 Hz, 2 H), 2.63 (br s, 4 H), 2.49 (br s, 4 H), 2.27 (s, 3 H) | null | [('d', ['8.9Hz'], '2H', 7.87, 7.87), ('s', [], '2H', 7.18, 7.18), ('d', ['8.9Hz'], '2H', 7.0, 7.0), ('s', [], '2H', 4.7, 4.7), ('t', ['5.8Hz'], '2H', 4.16, 4.16), ('s', [], '6H', 3.91, 3.91), ('s', [], '3H', 3.81, 3.81), ('t', ['6.1Hz'], '2H', 2.79, 2.79), ('brs', [], '4H', 2.63, 2.63), ('brs', [], '4H', 2.49, 2.49), (... | 32 | 11 | 32 |
10.1039_d2ob00214k | O(C)C(=O)COc1ccc(/N=N/c2cc(OC)c(OCCN3CCN(C)CC3)c(OC)c2)cc1 | 18 | 18 | [0.30432805 0.13671876 0.69260866 0.26289063] | [0.11433013 0.27500002 0.88094957 0.61328125] | 13C NMR | 75 MHz | CDCl3 | 168.8, 159.8, 153.6, 148.5, 147.4, 139.3, 124.5, 114.8, 100.0, 70.6, 65.3, 57.9, 56.0, 55.0, 53.4, 52.3, 46.0 | null | [(168.8, None, None), (159.8, None, None), (153.6, None, None), (148.5, None, None), (147.4, None, None), (139.3, None, None), (124.5, None, None), (114.8, None, None), (100.0, None, None), (70.6, None, None), (65.3, None, None), (57.9, None, None), (56.0, None, None), (55.0, None, None), (53.4, None, None), (52.3, Non... | 24 | 17 | 17 |
10.1039_d2ob00214k | O(c1cc(/N=N/c2cc(OC)c(OC)c(OC)c2)ccc1OCC(=O)OCC)[Si](C)(C)C(C)(C)C | 18 | 18 | [0.35735072 0.72187504 0.63848134 0.85156257] | [0.11433013 0.86328132 0.88039733 0.92734381] | 1H NMR | 400 MHz | CDCl3 | 7.54 (dd, J = 2.3, 8.5 Hz, 1 H), 7.47 (d, J = 2.3 Hz, 1 H), 7.21 (s, 2 H), 6.90 (d, J = 8.5 Hz, 1 H), 4.70 (s, 2 H), 4.29 (q, J = 7.1 Hz, 2 H), 3.98 (s, 6 H), 3.93 (s, 3 H), 1.31 (t, J = 7.2 Hz, 3 H), 1.09-1.03 (m, 9 H), 0.26 (s, 6 H) | null | [('dd', ['2.3Hz', '8.5Hz'], '1H', 7.54, 7.54), ('d', ['2.3Hz'], '1H', 7.47, 7.47), ('s', [], '2H', 7.21, 7.21), ('d', ['8.5Hz'], '1H', 6.9, 6.9), ('s', [], '2H', 4.7, 4.7), ('q', ['7.1Hz'], '2H', 4.29, 4.29), ('s', [], '6H', 3.98, 3.98), ('s', [], '3H', 3.93, 3.93), ('t', ['7.2Hz'], '3H', 1.31, 1.31), ('m', [], '9H', 1... | 36 | 11 | 36 |
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