Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_c8sc05819a | CCCOC(=O)c1ccc2ccccc2c1 | 8 | 8 | [0.09492992 0.50234376 0.28665381 0.56015627] | [0.09168504 0.57070314 0.90359469 0.65742192] | 13C NMR | 100 MHz | CDCl3 | 166.9, 135.6, 132.6, 131.0, 129.4, 128.23, 128.18, 127.9, 127.8, 126.7, 125.4, 66.8, 22.3, 10.7 | null | [(166.9, None, None), (135.6, None, None), (132.6, None, None), (131.0, None, None), (129.4, None, None), (128.23, None, None), (128.18, None, None), (127.9, None, None), (127.8, None, None), (126.7, None, None), (125.4, None, None), (66.8, None, None), (22.3, None, None), (10.7, None, None)] | 14 | 14 | 14 |
10.1039_c8sc05819a | CCC(CC)OC(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.0947228 0.09580078 0.28582536 0.15654298] | [0.09168504 0.16679689 0.90414703 0.32578127] | 1H NMR | 400 MHz | CDCl3 | 8.61 (s, 1H), 8.08 (d, J = 8.6, 1H), 7.96 (d, J = 8.0 Hz, 1H), 7.87 (d, J = 8.6 Hz, 2H), 7.59-7.51 (m, 2H), 5.09 (quint, J = 6.1 Hz, 1H), 1.76 (quint, 4H), 0.99 (t, J = 7.4 Hz, 6H) | null | [('s', [], '1H', 8.61, 8.61), ('d', "['8.6Hz']", '1H', 8.08, 8.08), ('d', ['8.0Hz'], '1H', 7.96, 7.96), ('d', ['8.6Hz'], '2H', 7.87, 7.87), ('m', [], '2H', 7.59, 7.51), ('p', ['6.1Hz'], '1H', 5.09, 5.09), ('p', [], '4H', 1.76, 1.76), ('t', ['7.4Hz'], '6H', 0.99, 0.99)] | 18 | 10 | 18 |
10.1039_c8sc05819a | CCC(CC)OC(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.0947228 0.09580078 0.28582536 0.15654298] | [0.09168504 0.16679689 0.90414703 0.32578127] | 13C NMR | 100 MHz | CDCl3 | 166.8, 135.6, 132.7, 131.0, 129.5, 128.3, 128.21, 128.19, 127.9, 126.7, 125.5, 77.6, 26.8, 9.8 | null | [(166.8, None, None), (135.6, None, None), (132.7, None, None), (131.0, None, None), (129.5, None, None), (128.3, None, None), (128.21, None, None), (128.19, None, None), (127.9, None, None), (126.7, None, None), (125.5, None, None), (77.6, None, None), (26.8, None, None), (9.8, None, None)] | 16 | 14 | 14 |
10.1039_c8sc05819a | CCCC(CCC)OC(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.09451567 0.38125001 0.30708965 0.44218753] | [0.09223736 0.45234376 0.90359469 0.61015628] | 1H NMR | 400 MHz | CDCl3 | 8.60 (s, 1H), 8.08 (app d, J = 8.6 Hz, 1H), 7.94 (d, J = 7.9 Hz, 1H), 7.86-7.83 (m, 2H), 7.56-7.48 (m, 2H), 5.28-5.21 (m, 1H), 1.79-1.60 (m, 4H), 1.51-1.36 (m, 4H), 0.95 (t, J = 7.4 Hz, 6H) | null | [('s', [], '1H', 8.6, 8.6), ('app d', ['8.6Hz'], '1H', 8.08, 8.08), ('d', ['7.9Hz'], '1H', 7.94, 7.94), ('m', [], '2H', 7.86, 7.83), ('m', [], '2H', 7.56, 7.48), ('m', [], '1H', 5.28, 5.21), ('m', [], '4H', 1.79, 1.6), ('m', [], '4H', 1.51, 1.36), ('t', ['7.4Hz'], '6H', 0.95, 0.95)] | 22 | 11 | 22 |
10.1039_c8sc05819a | CCCC(CCC)OC(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.09451567 0.38125001 0.30708965 0.44218753] | [0.09223736 0.45234376 0.90359469 0.61015628] | 13C NMR | 100 MHz | CDCl3 | 166.6, 135.6, 132.7, 130.9, 129.4, 128.2, 128.15, 128.13, 127.8, 126.6, 125.5, 74.8, 36.6, 18.8, 14.1 | null | [(166.6, None, None), (135.6, None, None), (132.7, None, None), (130.9, None, None), (129.4, None, None), (128.2, None, None), (128.15, None, None), (128.13, None, None), (127.8, None, None), (126.6, None, None), (125.5, None, None), (74.8, None, None), (36.6, None, None), (18.8, None, None), (14.1, None, None)] | 18 | 15 | 15 |
10.1039_c8sc05819a | CC(C)(C)COC(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.09451567 0.66835939 0.28665381 0.72539065] | [0.09168504 0.7363282 0.90414703 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 8.61 (s, 1H), 8.08 (d, J = 8.6 Hz, 1H), 7.96 (d, J = 8.0 Hz, 1H), 7.88 (d, J = 8.7 Hz, 2H), 7.60-7.52 (m, 2H), 4.09 (s, 2H), 1.09 (s, 9H) | null | [('s', [], '1H', 8.61, 8.61), ('d', ['8.6Hz'], '1H', 8.08, 8.08), ('d', ['8.0Hz'], '1H', 7.96, 7.96), ('d', ['8.7Hz'], '2H', 7.88, 7.88), ('m', [], '2H', 7.6, 7.52), ('s', [], '2H', 4.09, 4.09), ('s', [], '9H', 1.09, 1.09)] | 18 | 9 | 18 |
10.1039_c8sc05819a | CC(C)(C)COC(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.09451567 0.66835939 0.28665381 0.72539065] | [0.09168504 0.7363282 0.90414703 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 166.9, 135.7, 132.7, 131.1, 129.5, 128.31, 128.29, 128.0, 127.9, 126.8, 125.4, 74.5, 31.8, 26.8 | null | [(166.9, None, None), (135.7, None, None), (132.7, None, None), (131.1, None, None), (129.5, None, None), (128.31, None, None), (128.29, None, None), (128.0, None, None), (127.9, None, None), (126.8, None, None), (125.4, None, None), (74.5, None, None), (31.8, None, None), (26.8, None, None)] | 16 | 14 | 14 |
10.1039_c8sc05819a | Cc1ccc(COC(=O)c2ccc3ccccc3c2)cc1 | 10 | 10 | [0.09444664 0.09887696 0.32835395 0.15546876] | [0.09168504 0.16669923 0.90469937 0.27773439] | 1H NMR | 400 MHz | CDCl3 | 8.63 (s, 1H), 8.09 (d, J = 8.6 Hz, 1H), 7.94 (d, J = 8.0 Hz, 1H), 7.87 (d, J = 8.2 Hz, 2H), 7.59 (t, J = 7.3 Hz, 1H), 7.53 (t, J = 7.4 Hz, 1H), 7.40 (d, J = 7.5 Hz, 2H), 7.23 (d, J = 7.5 Hz, 2H), 5.39 (s, 2H), 2.38 (s, 3H) | null | [('s', [], '1H', 8.63, 8.63), ('d', ['8.6Hz'], '1H', 8.09, 8.09), ('d', ['8.0Hz'], '1H', 7.94, 7.94), ('d', ['8.2Hz'], '2H', 7.87, 7.87), ('t', ['7.3Hz'], '1H', 7.59, 7.59), ('t', ['7.4Hz'], '1H', 7.53, 7.53), ('d', ['7.5Hz'], '2H', 7.4, 7.4), ('d', ['7.5Hz'], '2H', 7.23, 7.23), ('s', [], '2H', 5.39, 5.39), ('s', [], '... | 16 | 11 | 16 |
10.1039_c8sc05819a | Cc1ccc(COC(=O)c2ccc3ccccc3c2)cc1 | 10 | 10 | [0.09444664 0.09887696 0.32835395 0.15546876] | [0.09168504 0.16669923 0.90469937 0.27773439] | 13C NMR | 100 MHz | CDCl3 | 166.8, 138.3, 135.7, 133.3, 132.7, 131.3, 129.52, 129.47, 128.6, 128.4, 128.3, 127.9, 127.6, 126.8, 125.5, 67.0, 21.4 | null | [(166.8, None, None), (138.3, None, None), (135.7, None, None), (133.3, None, None), (132.7, None, None), (131.3, None, None), (129.52, None, None), (129.47, None, None), (128.6, None, None), (128.4, None, None), (128.3, None, None), (127.9, None, None), (127.6, None, None), (126.8, None, None), (125.5, None, None), (6... | 19 | 17 | 17 |
10.1039_c8sc05819a | O=C(OCc1ccc2c(c1)OCO2)c1ccc2ccccc2c1 | 10 | 10 | [0.09444664 0.33476565 0.35900769 0.39492189] | [0.09168504 0.40390627 0.90469937 0.58515629] | 1H NMR | 400 MHz | CDCl3 | 8.62 (s, 1H), 8.08 (d, J = 8.6 Hz, 1H), 7.95 (d, J = 7.8, 1H), 7.88 (d, J = 8.5, 2H), 7.56 (dt, J = 6.6, 7.2 Hz, 2H), 7.00-6.96 (m, 2H), 6.83 (d, J = 7.8 Hz, 1H), 5.98 (s, 2H), 5.33 (s, 2H) | null | [('s', [], '1H', 8.62, 8.62), ('d', ['8.6Hz'], '1H', 8.08, 8.08), ('d', "['7.8Hz']", '1H', 7.95, 7.95), ('d', "['8.5Hz']", '2H', 7.88, 7.88), ('dt', ['6.6Hz', '7.2Hz'], '2H', 7.56, 7.56), ('m', [], '2H', 7.0, 6.96), ('d', ['7.8Hz'], '1H', 6.83, 6.83), ('s', [], '2H', 5.98, 5.98), ('s', [], '2H', 5.33, 5.33)] | 14 | 12 | 14 |
10.1039_c8sc05819a | O=C(OCc1ccc2c(c1)OCO2)c1ccc2ccccc2c1 | 10 | 10 | [0.09444664 0.33476565 0.35900769 0.39492189] | [0.09168504 0.40390627 0.90469937 0.58515629] | 13C NMR | 100 MHz | CDCl3 | 166.7, 148.0, 147.9, 135.7, 132.6, 131.3, 130.0, 129.5, 128.4, 128.3, 127.9, 127.6, 126.8, 125.4, 122.5, 109.2, 108.5, 101.3, 67.0 | null | [(166.7, None, None), (148.0, None, None), (147.9, None, None), (135.7, None, None), (132.6, None, None), (131.3, None, None), (130.0, None, None), (129.5, None, None), (128.4, None, None), (128.3, None, None), (127.9, None, None), (127.6, None, None), (126.8, None, None), (125.4, None, None), (122.5, None, None), (109... | 19 | 19 | 19 |
10.1039_c8sc05819a | CC(C)(O)CCOC(=O)c1ccc2ccccc2c1 | 10 | 10 | [0.09465375 0.64531253 0.32338307 0.70156251] | [0.09168504 0.71328126 0.90469937 0.87187503] | 1H NMR | 400 MHz | CDCl3 | 8.58 (s, 1H), 8.04 (d, J = 8.6 Hz, 1H), 7.94 (d, J = 8.0 Hz, 1H), 7.86 (d, J = 8.5 Hz, 2H), 7.59-7.51 (m, 2H), 4.57 (t, J = 6.8 Hz, 2H), 2.04 (t, J = 6.8 Hz, 2H), 1.82 (s, 1H), 1.35 (s, 6H) | null | [('s', [], '1H', 8.58, 8.58), ('d', ['8.6Hz'], '1H', 8.04, 8.04), ('d', ['8.0Hz'], '1H', 7.94, 7.94), ('d', ['8.5Hz'], '2H', 7.86, 7.86), ('m', [], '2H', 7.59, 7.51), ('t', ['6.8Hz'], '2H', 4.57, 4.57), ('t', ['6.8Hz'], '2H', 2.04, 2.04), ('s', [], '1H', 1.82, 1.82), ('s', [], '6H', 1.35, 1.35)] | 18 | 11 | 18 |
10.1039_c8sc05819a | CC(C)(O)CCOC(=O)c1ccc2ccccc2c1 | 10 | 10 | [0.09465375 0.64531253 0.32338307 0.70156251] | [0.09168504 0.71328126 0.90469937 0.87187503] | 13C NMR | 100 MHz | CDCl3 | 166.9, 135.7, 132.6, 131.1, 129.5, 128.4, 128.3, 127.9, 127.6, 126.8, 125.3, 70.2, 62.2, 42.0, 29.9 | null | [(166.9, None, None), (135.7, None, None), (132.6, None, None), (131.1, None, None), (129.5, None, None), (128.4, None, None), (128.3, None, None), (127.9, None, None), (127.6, None, None), (126.8, None, None), (125.3, None, None), (70.2, None, None), (62.2, None, None), (42.0, None, None), (29.9, None, None)] | 16 | 15 | 15 |
10.1039_c8sc05819a | O=C(c1ccccc1)N1CCCCC1 | 11 | 11 | [0.0947228 0.09770508 0.22203245 0.15664064] | [0.09278968 0.16718751 0.90304235 0.22968751] | 1H NMR | 400 MHz | CDCl3 | 7.38 (app s, 5H), 3.70 (br s, 2H), 3.33 (br s, 2H), 1.66 (br s, 4H), 1.51 (br s, 2H) | null | [('app s', [], '5H', 7.38, 7.38), ('brs', [], '2H', 3.7, 3.7), ('brs', [], '2H', 3.33, 3.33), ('brs', [], '4H', 1.66, 1.66), ('brs', [], '2H', 1.51, 1.51)] | 15 | 6 | 15 |
10.1039_c8sc05819a | O=C(c1ccccc1)N1CCCCC1 | 11 | 11 | [0.0947228 0.09770508 0.22203245 0.15664064] | [0.09278968 0.16718751 0.90304235 0.22968751] | 13C NMR | 100 MHz | CDCl3 | 170.4, 136.7, 129.4, 128.5, 126.9, 48.9, 43.2, 26.6, 25.8, 24.7 | null | [(170.4, None, None), (136.7, None, None), (129.4, None, None), (128.5, None, None), (126.9, None, None), (48.9, None, None), (43.2, None, None), (26.6, None, None), (25.8, None, None), (24.7, None, None)] | 12 | 8 | 10 |
10.1039_c8sc05819a | O=C(c1ccccc1)N1CCOCC1 | 11 | 11 | [0.09458472 0.28789064 0.22769373 0.34687501] | [0.09168504 0.35703127 0.90249011 0.39648441] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.38 (m, 5H), 3.68-3.47 (m, 8H) | null | [('m', [], '5H', 7.41, 7.38), ('m', [], '8H', 3.68, 3.47)] | 13 | 5 | 13 |
10.1039_c8sc05819a | O=C(c1ccccc1)N1CCOCC1 | 11 | 11 | [0.09458472 0.28789064 0.22769373 0.34687501] | [0.09168504 0.35703127 0.90249011 0.39648441] | 13C NMR | 100 MHz | CDCl3 | 170.5, 135.5, 129.9, 128.6, 127.2, 67.0, 48.3, 42.7 | null | [(170.5, None, None), (135.5, None, None), (129.9, None, None), (128.6, None, None), (127.2, None, None), (67.0, None, None), (48.3, None, None), (42.7, None, None)] | 11 | 7 | 8 |
10.1039_c8sc05819a | O=C(c1ccccc1)N1CCCC1 | 11 | 11 | [0.09465375 0.45390628 0.21844236 0.51250003] | [0.09168504 0.52265629 0.90359469 0.58671878] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.49 (m, 2H), 7.39-7.38 (m, 3H), 3.64 (t, J = 6.9 Hz, 2H), 3.41 (t, J = 6.5 Hz, 2H), 1.95 (quint, J = 6.7 Hz, 2H), 1.86 (quint, J = 6.5 Hz, 2H) | null | [('m', [], '2H', 7.51, 7.49), ('m', [], '3H', 7.39, 7.38), ('t', ['6.9Hz'], '2H', 3.64, 3.64), ('t', ['6.5Hz'], '2H', 3.41, 3.41), ('p', ['6.7Hz'], '2H', 1.95, 1.95), ('p', ['6.5Hz'], '2H', 1.86, 1.86)] | 13 | 5 | 13 |
10.1039_c8sc05819a | O=C(c1ccccc1)N1CCCC1 | 11 | 11 | [0.09465375 0.45390628 0.21844236 0.51250003] | [0.09168504 0.52265629 0.90359469 0.58671878] | 13C NMR | 100 MHz | CDCl3 | 169.8, 137.3, 129.9, 128.3, 127.2, 49.7, 46.3, 26.5, 24.6 | null | [(169.8, None, None), (137.3, None, None), (129.9, None, None), (128.3, None, None), (127.2, None, None), (49.7, None, None), (46.3, None, None), (26.5, None, None), (24.6, None, None)] | 11 | 7 | 9 |
10.1039_c8sc05819a | CCN(CC)C(=O)c1ccccc1 | 11 | 11 | [0.09458472 0.64453125 0.22410364 0.70234379] | [0.09168504 0.71328126 0.90469937 0.77578126] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.34 (m, 5H), 3.54 (br s, 2H), 3.25 (br s, 2H), 1.23 (br s, 3H), 1.10 (br s, 3H) | null | [('m', [], '5H', 7.39, 7.34), ('brs', [], '2H', 3.54, 3.54), ('brs', [], '2H', 3.25, 3.25), ('brs', [], '3H', 1.23, 1.23), ('brs', [], '3H', 1.1, 1.1)] | 15 | 5 | 15 |
10.1039_c8sc05819a | CCN(CC)C(=O)c1ccccc1 | 11 | 11 | [0.09458472 0.64453125 0.22410364 0.70234379] | [0.09168504 0.71328126 0.90469937 0.77578126] | 13C NMR | 100 MHz | CDCl3 | 171.4, 137.5, 129.2, 128.5, 126.4, 43.4, 39.4, 14.3, 13.1 | null | [(171.4, None, None), (137.5, None, None), (129.2, None, None), (128.5, None, None), (126.4, None, None), (43.4, None, None), (39.4, None, None), (14.3, None, None), (13.1, None, None)] | 11 | 7 | 9 |
10.1039_c8sc05819a | CN(C(=O)c1ccccc1)c1ccccc1 | 12 | 12 | [0.09444664 0.0953125 0.24578219 0.15664064] | [0.09168504 0.16699221 0.90304235 0.22988283] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.28 (m, 2H), 7.23-7.19 (m, 3H), 7.16-7.10 (m, 3H), 7.04-7.02 (m, 2H), 3.49 (s, 3H) | null | [('m', [], '2H', 7.3, 7.28), ('m', [], '3H', 7.23, 7.19), ('m', [], '3H', 7.16, 7.1), ('m', [], '2H', 7.04, 7.02), ('s', [], '3H', 3.49, 3.49)] | 13 | 7 | 13 |
10.1039_c8sc05819a | CN(C(=O)c1ccccc1)c1ccccc1 | 12 | 12 | [0.09444664 0.0953125 0.24578219 0.15664064] | [0.09168504 0.16699221 0.90304235 0.22988283] | 13C NMR | 100 MHz | CDCl3 | 170.7, 145.0, 136.0, 129.6, 129.2, 128.8, 127.8, 127.0, 126.6, 38.5 | null | [(170.7, None, None), (145.0, None, None), (136.0, None, None), (129.6, None, None), (129.2, None, None), (128.8, None, None), (127.8, None, None), (127.0, None, None), (126.6, None, None), (38.5, None, None)] | 14 | 10 | 10 |
10.1039_c8sc05819a | O=C(c1ccccc1)n1cccc1 | 12 | 12 | [0.0947228 0.28789064 0.21733774 0.3464844 ] | [0.09223736 0.35703127 0.90359469 0.41992191] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 7.5 Hz, 2H), 7.61 (t, J = 7.3 Hz, 1H), 7.51 (t, J = 7.4 Hz, 2H), 7.29 (app s, 2H), 6.35 (app s, 2H) | null | [('d', ['7.5Hz'], '2H', 7.75, 7.75), ('t', ['7.3Hz'], '1H', 7.61, 7.61), ('t', ['7.4Hz'], '2H', 7.51, 7.51), ('app s', [], '2H', 7.29, 7.29), ('app s', [], '2H', 6.35, 6.35)] | 9 | 5 | 9 |
10.1039_c8sc05819a | O=C(c1ccccc1)n1cccc1 | 12 | 12 | [0.0947228 0.28789064 0.21733774 0.3464844 ] | [0.09223736 0.35703127 0.90359469 0.41992191] | 13C NMR | 100 MHz | CDCl3 | 167.8, 133.4, 132.4, 129.6, 128.6, 121.4, 113.3 | null | [(167.8, None, None), (133.4, None, None), (132.4, None, None), (129.6, None, None), (128.6, None, None), (121.4, None, None), (113.3, None, None)] | 11 | 7 | 7 |
10.1039_c8sc05819a | CNC(=O)c1ccccc1 | 12 | 12 | [0.0947228 0.47773442 0.20491053 0.53632817] | [0.09278968 0.54726564 0.90249011 0.61054692] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 7.4 Hz, 2H), 7.48 (t, J = 7.2 Hz, 1H), 7.41 (t, J = 7.3 Hz, 2H), 6.26 (br s, 1H), 3.00 (d, J = 4.4 Hz, 3H) | null | [('d', ['7.4Hz'], '2H', 7.75, 7.75), ('t', ['7.2Hz'], '1H', 7.48, 7.48), ('t', ['7.3Hz'], '2H', 7.41, 7.41), ('brs', [], '1H', 6.26, 6.26), ('d', ['4.4Hz'], '3H', 3.0, 3.0)] | 9 | 5 | 9 |
10.1039_c8sc05819a | CNC(=O)c1ccccc1 | 12 | 12 | [0.0947228 0.47773442 0.20491053 0.53632817] | [0.09278968 0.54726564 0.90249011 0.61054692] | 13C NMR | 100 MHz | CDCl3 | 168.4, 134.8, 131.5, 128.7, 127.0, 27.0 | null | [(168.4, None, None), (134.8, None, None), (131.5, None, None), (128.7, None, None), (127.0, None, None), (27.0, None, None)] | 8 | 6 | 6 |
10.1039_c8sc05819a | O=C(Nc1cccc2cccnc12)c1ccccc1 | 12 | 12 | [0.0947228 0.66562506 0.266218 0.72656257] | [0.09223736 0.73750004 0.90414703 0.84843753] | 1H NMR | 400 MHz | CDCl3 | 10.74 (s, 1H), 8.95 (dd, J = 7.5, 1.3 Hz, 1H), 8.84 (dd, J = 4.2, 1.6 Hz, 1H), 8.17 (dd, J = 8.3, 1.5 Hz, 1H), 8.09 (dd, J = 7.8, 1.6 Hz, 2H), 7.61-7.53 (m, 5H), 7.46 (dd, J = 8.2, 4.2 Hz, 1H) | null | [('s', [], '1H', 10.74, 10.74), ('dd', ['7.5Hz', '1.3Hz'], '1H', 8.95, 8.95), ('dd', ['4.2Hz', '1.6Hz'], '1H', 8.84, 8.84), ('dd', ['8.3Hz', '1.5Hz'], '1H', 8.17, 8.17), ('dd', ['7.8Hz', '1.6Hz'], '2H', 8.09, 8.09), ('m', [], '5H', 7.61, 7.53), ('dd', ['8.2Hz', '4.2Hz'], '1H', 7.46, 7.46)] | 12 | 10 | 12 |
10.1039_c8sc05819a | O=C(Nc1cccc2cccnc12)c1ccccc1 | 12 | 12 | [0.0947228 0.66562506 0.266218 0.72656257] | [0.09223736 0.73750004 0.90414703 0.84843753] | 13C NMR | 100 MHz | CDCl3 | 165.6, 148.4, 138.9, 136.5, 135.3, 134.7, 131.9, 128.9, 128.1, 127.6, 127.4, 121.8, 116.7 | null | [(165.6, None, None), (148.4, None, None), (138.9, None, None), (136.5, None, None), (135.3, None, None), (134.7, None, None), (131.9, None, None), (128.9, None, None), (128.1, None, None), (127.6, None, None), (127.4, None, None), (121.8, None, None), (116.7, None, None)] | 16 | 14 | 13 |
10.1021_ol101907k | c1cc(C2SCCCS2)cs1 | 1 | 1 | [0.11829045 0.63046877 0.25781252 0.71953128] | [0.23076747 0.60507815 0.88363977 0.72382817] | 1H NMR | not_known | CDCl3 | 7.37 (ddd, J = 3.0, J = 1.2, J = 0.6 Hz, 1H), 7.27 (dd, J = 5.0, J = 3.0 Hz, 1H), 7.18 (dd, J = 5.0, J = 1.3 Hz, 1H), 5.29 (s, 1H), 3.01 (ddd, J = 14.5, J = 11.9, J = 2.5 Hz, 2H), 2.89 (ddd, J = 14.6, J = 4.9, J = 3.2 Hz, 2H), 2.14 (dtt, J = 14.2, J = 5.0 Hz, J = 2.5 Hz, 1H), 1.92 (ddt, J = 14.2, J = 11.9 Hz, J = 3.1 H... | null | [('ddd', "['3.0Hz', '1.2Hz', '0.6Hz']", '1H', 7.37, 7.37), ('dd', "['5.0Hz', '3.0Hz']", '1H', 7.27, 7.27), ('dd', "['5.0Hz', '1.3Hz']", '1H', 7.18, 7.18), ('s', [], '1H', 5.29, 5.29), ('ddd', "['14.5Hz', '11.9Hz', '2.5Hz']", '2H', 3.01, 3.01), ('ddd', "['14.6Hz', '4.9Hz', '3.2Hz']", '2H', 2.89, 2.89), ('dtt', "['14.2Hz... | 10 | 6 | 10 |
10.1021_ol101907k | CC1(c2ccsc2)SCCS1 | 4 | 4 | [0.13497243 0.78671881 0.24315259 0.88359378] | [0.11424633 0.76132819 0.88465084 0.90468752] | 1H NMR | not_known | CDCl3 | 7.34 (dd, J = 3.0 Hz, J = 1.5 Hz, 1H), 7.26 (dd, J = 5.0, J = 2.9 Hz, 1H), 7.24 (dd, J = 5.0, J = 1.5 Hz, 1H), 3.48-3.39 (m, 4H), 2.14 (s, 3H) | null | [('dd', "['3.0Hz', '1.5Hz']", '1H', 7.34, 7.34), ('dd', "['5.0Hz', '2.9Hz']", '1H', 7.26, 7.26), ('dd', "['5.0Hz', '1.5Hz']", '1H', 7.24, 7.24), ('m', [], '4H', 3.48, 3.39), ('s', [], '3H', 2.14, 2.14)] | 10 | 5 | 10 |
10.1021_ol101907k | c1cc(C2SCCS2)cs1 | 5 | 5 | [0.12081802 0.21406251 0.23102024 0.32304689] | [0.11525736 0.10781251 0.88363977 0.14765626] | 1H NMR | not_known | CDCl3 | 7.30-7.26 (m, 2H), 7.18 (dd, J = 4.8, J = 1.4 Hz, 1H), 5.72 (s, 1H), 3.36-3.29 (m, 2H), 3.47-3.41 (m, 2H) | null | [('m', [], '2H', 7.3, 7.26), ('dd', "['4.8Hz', '1.4Hz']", '1H', 7.18, 7.18), ('s', [], '1H', 5.72, 5.72), ('m', [], '2H', 3.36, 3.29), ('m', [], '2H', 3.47, 3.41)] | 8 | 5 | 8 |
10.1039_c9qo01229j | c1(C(=O)OCC)nc(-c2nc(C(c3ccccc3)c3ccccc3)c(OCC)o2)c2ccccc2c1-c1ccccc1 | 2 | 2 | [0.42362906 0.72343753 0.572203 0.85703131] | [0.14857395 0.87187503 0.84781045 0.91250001] | 1H NMR | 600 MHz | CDCl3 | 9.58 (d, J = 8.5 Hz, 1H), 7.72-7.69 (m, 1H), 7.67-7.64 (m, 2H), 7.49 (d, J = 7.2 Hz, 3H), 7.41 (d, J = 7.8 Hz, 4H), 7.36-7.35 (m, 2H), 7.32 (t, J = 7.7 Hz, 4H), 7.23 (t, J = 7.3 Hz, 2H), 5.47 (s, 1H), 4.27 (q, J = 7.1 Hz, 2H), 4.14 (q, J = 7.1 Hz, 2H), 1.30 (t, J = 7.1 Hz, 3H), 0.99 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.5Hz'], '1H', 9.58, 9.58), ('m', [], '1H', 7.72, 7.69), ('m', [], '2H', 7.67, 7.64), ('d', ['7.2Hz'], '3H', 7.49, 7.49), ('d', ['7.8Hz'], '4H', 7.41, 7.41), ('m', [], '2H', 7.36, 7.35), ('t', ['7.7Hz'], '4H', 7.32, 7.32), ('t', ['7.3Hz'], '2H', 7.23, 7.23), ('s', [], '1H', 5.47, 5.47), ('q', ['7.1Hz'], '2H', ... | 30 | 15 | 30 |
10.1039_c9qo01229j | c1(C(=O)OCC)nc(-c2nc(C(c3ccccc3)c3ccccc3)c(OCC)o2)c2ccccc2c1-c1ccccc1 | 2 | 2 | [0.42362906 0.72343753 0.572203 0.85703131] | [0.14857395 0.87187503 0.84781045 0.91250001] | 13C NMR | 151 MHz | CDCl3 | 166.95, 155.86, 150.09, 144.27, 142.72, 141.63, 136.64, 136.08, 134.13, 130.73, 129.87, 129.41, 129.00, 128.29, 128.22, 128.09, 127.94, 126.55, 126.46, 126.38, 120.34, 70.29, 61.37, 47.22, 15.02, 13.69 | null | [(166.95, None, None), (155.86, None, None), (150.09, None, None), (144.27, None, None), (142.72, None, None), (141.63, None, None), (136.64, None, None), (136.08, None, None), (134.13, None, None), (130.73, None, None), (129.87, None, None), (129.41, None, None), (129.0, None, None), (128.29, None, None), (128.22, Non... | 36 | 26 | 26 |
10.1039_c9qo01229j | O(CC)C(=O)c1nc(-c2nc(C(C)c3ccccc3)c(OCC)o2)c2ccccc2c1C | 7 | 7 | [0.42970459 0.63671875 0.56557518 0.75703129] | [0.14691699 0.78007815 0.84946742 0.90468751] | 1H NMR | 600 MHz | CDCl3 | 9.58 (d, J = 8.4 Hz, 1H), 8.15 (d, J = 8.3 Hz, 1H), 7.81-7.75 (m, 2H), 7.42 (d, J = 7.6 Hz, 2H), 7.30 (t, J = 7.5 Hz, 2H), 7.20 (t, J = 7.3 Hz, 1H), 4.52 (q, J = 7.1 Hz, 2H), 4.32-4.24 (m, 2H), 4.16 (q, J = 7.2 Hz, 1H), 2.87 (s, 3H), 1.72 (d, J = 7.2 Hz, 3H), 1.48 (t, J = 7.1 Hz, 3H), 1.35 (t, J = 7.0 Hz, 3H) | null | [('d', ['8.4Hz'], '1H', 9.58, 9.58), ('d', ['8.3Hz'], '1H', 8.15, 8.15), ('m', [], '2H', 7.81, 7.75), ('d', ['7.6Hz'], '2H', 7.42, 7.42), ('t', ['7.5Hz'], '2H', 7.3, 7.3), ('t', ['7.3Hz'], '1H', 7.2, 7.2), ('q', ['7.1Hz'], '2H', 4.52, 4.52), ('m', [], '2H', 4.32, 4.24), ('q', ['7.2Hz'], '1H', 4.16, 4.16), ('s', [], '3H... | 26 | 14 | 26 |
10.1039_c9qo01229j | O(CC)C(=O)c1nc(-c2nc(C(C)c3ccccc3)c(OCC)o2)c2ccccc2c1C | 7 | 7 | [0.42970459 0.63671875 0.56557518 0.75703129] | [0.14691699 0.78007815 0.84946742 0.90468751] | 13C NMR | 151 MHz | CDCl3 | 167.25, 154.58, 145.22, 141.30, 136.86, 130.58, 129.88, 129.22, 128.28, 127.34, 126.19, 126.15, 124.21, 122.21, 70.16, 61.71, 36.08, 20.91, 15.05, 14.65, 14.28 | null | [(167.25, None, None), (154.58, None, None), (145.22, None, None), (141.3, None, None), (136.86, None, None), (130.58, None, None), (129.88, None, None), (129.22, None, None), (128.28, None, None), (127.34, None, None), (126.19, None, None), (126.15, None, None), (124.21, None, None), (122.21, None, None), (70.16, None... | 26 | 24 | 21 |
10.1039_c9qo01229j | C(=O)(OCC)c1cc2ccoc2c(-c2nc(Cc3ccco3)c(OCC)o2)n1 | 11 | 11 | [0.42141977 0.38945315 0.57441231 0.5230469 ] | [0.14802163 0.53906254 0.84725811 0.71875007] | 1H NMR | 600 MHz | CDCl3 | 8.30 (s, 1H), 7.87 (d, J = 2.0 Hz, 1H), 7.65 (s, 1H), 7.34 (s, 1H), 6.31 (d, J = 2.1 Hz, 1H), 6.11 (d, J = 2.8 Hz, 1H), 4.52 (q, J = 7.1 Hz, 2H), 4.39 (q, J = 7.1 Hz, 2H), 3.92 (s, 2H), 1.49 (t, J = 7.1 Hz, 3H), 1.41 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.3, 8.3), ('d', ['2.0Hz'], '1H', 7.87, 7.87), ('s', [], '1H', 7.65, 7.65), ('s', [], '1H', 7.34, 7.34), ('d', ['2.1Hz'], '1H', 6.31, 6.31), ('d', ['2.8Hz'], '1H', 6.11, 6.11), ('q', ['7.1Hz'], '2H', 4.52, 4.52), ('q', ['7.1Hz'], '2H', 4.39, 4.39), ('s', [], '2H', 3.92, 3.92), ('t', ['7.1Hz'], '3H', 1.... | 18 | 11 | 18 |
10.1039_c9qo01229j | C(=O)(OCC)c1cc2ccoc2c(-c2nc(Cc3ccco3)c(OCC)o2)n1 | 11 | 11 | [0.42141977 0.38945315 0.57441231 0.5230469 ] | [0.14802163 0.53906254 0.84725811 0.71875007] | 13C NMR | 151 MHz | CDCl3 | 165.11, 160.47, 155.76, 152.52, 148.80, 143.48, 141.33, 139.85, 124.82, 115.81, 110.38, 109.42, 107.68, 106.17, 70.58, 62.18, 24.45, 15.03, 14.33 | null | [(165.11, None, None), (160.47, None, None), (155.76, None, None), (152.52, None, None), (148.8, None, None), (143.48, None, None), (141.33, None, None), (139.85, None, None), (124.82, None, None), (115.81, None, None), (110.38, None, None), (109.42, None, None), (107.68, None, None), (106.17, None, None), (70.58, None... | 20 | 20 | 19 |
10.1039_c9qo01229j | c1(-c2c(C(=O)OC)nc(-c3nc(C(c4ccccc4)c4ccccc4)c(OC)o3)c3ccccc23)ccccc1 | 11 | 12 | [0.42583834 0.77578126 0.56833678 0.89609381] | [0.1474693 0.09394532 0.85001971 0.27343752] | 1H NMR | 600 MHz | CDCl3 | 9.56 (d, J = 8.6 Hz, 1H), 7.73-7.70 (m, 1H), 7.65 (d, J = 3.5 Hz, 2H), 7.53-7.48 (m, 3H), 7.41 (d, J = 7.4 Hz, 4H), 7.36-7.30 (m, 6H), 7.25-7.22 (m, 2H), 5.47 (s, 1H), 3.99 (s, 3H), 3.73 (s, 3H) | null | [('d', ['8.6Hz'], '1H', 9.56, 9.56), ('m', [], '1H', 7.73, 7.7), ('d', ['3.5Hz'], '2H', 7.65, 7.65), ('m', [], '3H', 7.53, 7.48), ('d', ['7.4Hz'], '4H', 7.41, 7.41), ('m', [], '6H', 7.36, 7.3), ('m', [], '2H', 7.25, 7.22), ('s', [], '1H', 5.47, 5.47), ('s', [], '3H', 3.99, 3.99), ('s', [], '3H', 3.73, 3.73)] | 26 | 13 | 26 |
10.1039_c9qo01229j | c1(-c2c(C(=O)OC)nc(-c3nc(C(c4ccccc4)c4ccccc4)c(OC)o3)c3ccccc23)ccccc1 | 11 | 12 | [0.42583834 0.77578126 0.56833678 0.89609381] | [0.1474693 0.09394532 0.85001971 0.27343752] | 13C NMR | 151 MHz | CDCl3 | 142.61, 140.69, 136.80, 135.95, 134.99, 130.82, 129.65, 129.63, 128.94, 128.33, 128.26, 128.13, 127.89, 126.76, 126.51, 126.49, 119.59, 60.77, 52.48, 47.15 | null | [(142.61, None, None), (140.69, None, None), (136.8, None, None), (135.95, None, None), (134.99, None, None), (130.82, None, None), (129.65, None, None), (129.63, None, None), (128.94, None, None), (128.33, None, None), (128.26, None, None), (128.13, None, None), (127.89, None, None), (126.76, None, None), (126.51, Non... | 34 | 24 | 20 |
10.1039_c9qo01229j | c1(-c2c(C(=O)N3CCOCC3)nc(-c3nc(C(c4ccccc4)c4ccccc4)c(N4CCOCC4)o3)c3ccccc23)ccccc1 | 12 | 12 | [0.38717598 0.34960941 0.60865611 0.47226565] | [0.14912627 0.49296878 0.84836274 0.72734378] | 1H NMR | 600 MHz | CDCl3 | 9.45-9.43 (m, 1H), 7.76-7.74 (m, 1H), 7.69-7.67 (m, 1H), 7.65-7.63 (m, 2H), 7.53-7.50 (m, 3H), 7.49-7.47 (t, J = 6.3 Hz, 3H), 7.42 (d, J = 7.7 Hz, 3H), 7.33 (t, J = 7.6 Hz, 4H), 7.24 (d, J = 7.3 Hz, 1H), 5.52 (s, 1H), 3.77-3.75 (m, 4H), 3.62-3.60 (m, 2H), 3.50-3.49 (m, 2H), 3.26-3.24 (m, 2H), 3.17-3.13 (m, 6H) | null | [('m', [], '1H', 9.45, 9.43), ('m', [], '1H', 7.76, 7.74), ('m', [], '1H', 7.69, 7.67), ('m', [], '2H', 7.65, 7.63), ('m', [], '3H', 7.53, 7.5), ('t', ['6.3Hz'], '3H', 7.49, 7.47), ('d', ['7.7Hz'], '3H', 7.42, 7.42), ('t', ['7.6Hz'], '4H', 7.33, 7.33), ('d', ['7.3Hz'], '1H', 7.24, 7.24), ('s', [], '1H', 5.52, 5.52), ('... | 36 | 15 | 36 |
10.1039_c9qo01229j | c1(-c2c(C(=O)N3CCOCC3)nc(-c3nc(C(c4ccccc4)c4ccccc4)c(N4CCOCC4)o3)c3ccccc23)ccccc1 | 12 | 12 | [0.38717598 0.34960941 0.60865611 0.47226565] | [0.14912627 0.49296878 0.84836274 0.72734378] | 13C NMR | 151 MHz | CDCl3 | 167.36, 142.90, 136.01, 134.64, 132.08, 130.77, 130.69, 130.55, 129.05, 128.68, 128.62, 128.54, 128.46, 128.34, 127.94, 126.51, 126.11, 125.73, 66.82, 66.50, 50.79, 47.76, 46.90, 41.74 | null | [(167.36, None, None), (142.9, None, None), (136.01, None, None), (134.64, None, None), (132.08, None, None), (130.77, None, None), (130.69, None, None), (130.55, None, None), (129.05, None, None), (128.68, None, None), (128.62, None, None), (128.54, None, None), (128.46, None, None), (128.34, None, None), (127.94, Non... | 40 | 26 | 24 |
10.1039_c9qo01229j | c1(OCC)oc(-c2nc(C(=O)O)c(-c3ccccc3)c3ccccc23)nc1C(c1ccccc1)c1ccccc1 | 13 | 13 | [0.41921052 0.55117189 0.57551694 0.69492193] | [0.14802163 0.70468756 0.84946742 0.88515626] | 1H NMR | 600 MHz | DMSO-d6 | 13.17 (s, 1H), 9.43 (d, J = 7.5 Hz, 1H), 7.85-7.77 (m, 2H), 7.59 (d, J = 7.4 Hz, 1H), 7.55-7.50 (m, 3H), 7.44 (d, J = 6.3 Hz, 4H), 7.41-7.38 (m, 2H), 7.35 (s, 4H), 7.24 (s, 2H), 5.51 (s, 1H), 4.30-4.22 (m, 2H), 1.24 (s, 3H) | null | [('s', [], '1H', 13.17, 13.17), ('d', ['7.5Hz'], '1H', 9.43, 9.43), ('m', [], '2H', 7.85, 7.77), ('d', ['7.4Hz'], '1H', 7.59, 7.59), ('m', [], '3H', 7.55, 7.5), ('d', ['6.3Hz'], '4H', 7.44, 7.44), ('m', [], '2H', 7.41, 7.38), ('s', [], '4H', 7.35, 7.35), ('s', [], '2H', 7.24, 7.24), ('s', [], '1H', 5.51, 5.51), ('m', [... | 26 | 14 | 26 |
10.1039_c9qo01229j | c1(OCC)oc(-c2nc(C(=O)O)c(-c3ccccc3)c3ccccc23)nc1C(c1ccccc1)c1ccccc1 | 13 | 13 | [0.41921052 0.55117189 0.57551694 0.69492193] | [0.14802163 0.70468756 0.84946742 0.88515626] | 13C NMR | 151 MHz | DMSO-d6 | 168.33, 155.66, 143.31, 142.99, 136.30, 135.42, 131.95, 131.83, 130.38, 129.89, 129.09, 128.82, 128.78, 128.72, 127.23, 126.94, 126.43, 125.64, 120.66, 71.27, 46.66, 15.23 | null | [(168.33, None, None), (155.66, None, None), (143.31, None, None), (142.99, None, None), (136.3, None, None), (135.42, None, None), (131.95, None, None), (131.83, None, None), (130.38, None, None), (129.89, None, None), (129.09, None, None), (128.82, None, None), (128.78, None, None), (128.72, None, None), (127.23, Non... | 34 | 24 | 22 |
10.1039_c9qo01229j | c1(OCC)oc(-c2nc3c(c4ccccc24)-c2ccccc2C3=O)nc1C(c1ccccc1)c1ccccc1 | 15 | 15 | [0.38165278 0.56367192 0.61307467 0.66367193] | [0.14691699 0.67812501 0.85167668 0.91093753] | 1H NMR | 600 MHz | CDCl3 | 9.60 (d, J = 8.6 Hz, 1H), 8.44 (d, J = 8.4 Hz, 1H), 7.99 (d, J = 7.5 Hz, 1H), 7.82 (t, J = 7.6 Hz, 1H), 7.76-7.72 (m, 2H), 7.56 (t, J = 7.5 Hz, 1H), 7.40 (d, J = 7.5 Hz, 4H), 7.37 (t, J = 7.4 Hz, 1H), 7.32 (t, J = 7.6 Hz, 4H), 7.24 (t, J = 7.3 Hz, 2H), 5.47 (s, 1H), 4.30 (q, J = 7.1 Hz, 2H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.6Hz'], '1H', 9.6, 9.6), ('d', ['8.4Hz'], '1H', 8.44, 8.44), ('d', ['7.5Hz'], '1H', 7.99, 7.99), ('t', ['7.6Hz'], '1H', 7.82, 7.82), ('m', [], '2H', 7.76, 7.72), ('t', ['7.5Hz'], '1H', 7.56, 7.56), ('d', ['7.5Hz'], '4H', 7.4, 7.4), ('t', ['7.4Hz'], '1H', 7.37, 7.37), ('t', ['7.6Hz'], '4H', 7.32, 7.32), ('t', ... | 24 | 14 | 24 |
10.1039_c9qo01229j | c1(OCC)oc(-c2nc3c(c4ccccc24)-c2ccccc2C3=O)nc1C(c1ccccc1)c1ccccc1 | 15 | 15 | [0.38165278 0.56367192 0.61307467 0.66367193] | [0.14691699 0.67812501 0.85167668 0.91093753] | 13C NMR | 151 MHz | CDCl3 | 192.48, 155.92, 150.13, 145.76, 145.17, 142.64, 142.06, 136.74, 135.00, 133.01, 132.15, 131.69, 130.62, 129.75, 129.71, 128.95, 128.40, 128.27, 126.46, 124.49, 124.02, 123.86, 120.39, 70.29, 47.16, 14.95 | null | [(192.48, None, None), (155.92, None, None), (150.13, None, None), (145.76, None, None), (145.17, None, None), (142.64, None, None), (142.06, None, None), (136.74, None, None), (135.0, None, None), (133.01, None, None), (132.15, None, None), (131.69, None, None), (130.62, None, None), (129.75, None, None), (129.71, Non... | 34 | 26 | 26 |
10.1039_c1cc10890e | C=C1C(C2C=CC(C(F)(F)F)=CC=2)C(C(OCC)=O)=C(C)OC1(CCCCC)CCCCC | 3 | 3 | [0.07407301 0.51132815 0.23990809 0.63007817] | [0.06965074 0.4605469 0.90048459 0.49882815] | 1H NMR | not_known | CDCl3 | 7.50 (d, J = 8.0 Hz, 2H; Ph-H), 7.33 (d, J = 8.0 Hz, 2H;CH-H), 5.00 (d, J = 1.5 Hz, 1H; CH-H), 4.96 (d, J = 1.5 Hz, 1H; CH-H), 4.51 (s, 1H; CH), 4.02-3.93 (m, 2H; OCH2), 2.35 (s,3H; CH3), 1.69 (m, 2H; CH2), 1.50 (m, 2H; CH2), 1.32 (m, 8H; CH2), 1.08 (m, 4H; CH2), 1.14 (t, J = 7.0 Hz, 3H; CH3), 0.91 (t, J = 7.0 Hz, 3H; ... | null | [('d', ['8.0Hz'], '2H', 7.5, 7.5), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('d', ['1.5Hz'], '1H', 5.0, 5.0), ('d', ['1.5Hz'], '1H', 4.96, 4.96), ('s', [], '1H', 4.51, 4.51), ('m', [], '2H', 4.02, 3.93), ('s', [], '3H', 2.35, 2.35), ('m', [], '2H', 1.69, 1.69), ('m', [], '2H', 1.5, 1.5), ('m', [], '8H', 1.32, 1.32), ('m', [... | 37 | 12 | 37 |
10.1039_c1cc10890e | C=C1C(C2C=CC(C(F)(F)F)=CC=2)C(C(OCC)=O)=C(C)OC1(CCCCC)CCCCC | 3 | 3 | [0.07407301 0.51132815 0.23990809 0.63007817] | [0.06965074 0.4605469 0.90048459 0.49882815] | 19F NMR | not_known | CDCl3 | -62.867 | null | [(-62.867, None, None)] | 3 | 1 | 1 |
10.1039_c1cc10890e | c1(C2C(=C)C(C)(C)OC(C)=C2C(OCC)=O)ccccc1 | 3 | 3 | [0.0743494 0.78828129 0.21973149 0.85390626] | [0.0674396 0.79023442 0.92757096 0.90312503] | 1H NMR | not_known | CDCl3 | 7.24 (m, 2H; Ph-H), 7.18 (m, 3H; Ph-H), 5.05 (d, J = 2.0 Hz, 1H; CH-H), 4.61 (d, J = 2.0 Hz, 1H; CH-H), 4.48 (s, 1H; CH), 3.97-3.85 (m, 2H; OCH2), 2.30 (s, 3H; CH3), 1.45 (s, 3H; CH3), 1.34 (s, 3H; CH3), 0.93 (t, J = 7.0 Hz, 3H; CH3) | null | [('m', [], '2H', 7.24, 7.24), ('m', [], '3H', 7.18, 7.18), ('d', ['2.0Hz'], '1H', 5.05, 5.05), ('d', ['2.0Hz'], '1H', 4.61, 4.61), ('s', [], '1H', 4.48, 4.48), ('m', [], '2H', 3.97, 3.85), ('s', [], '3H', 2.3, 2.3), ('s', [], '3H', 1.45, 1.45), ('s', [], '3H', 1.34, 1.34), ('t', ['7.0Hz'], '3H', 0.93, 0.93)] | 22 | 9 | 22 |
10.1039_c1cc10890e | c1(C2C(=C)C(C)(C)OC(C)=C2C(OCC)=O)ccccc1 | 3 | 3 | [0.0743494 0.78828129 0.21973149 0.85390626] | [0.0674396 0.79023442 0.92757096 0.90312503] | 13C NMR | not_known | CDCl3 | 167.8, 162.7, 150.2, 143.5, 128.3, 128.0, 126.0, 111.1, 104.4, 78.7, 59.4, 44.4, 27.1, 26.7, 20.3, 13.8 | null | [(167.8, None, None), (162.7, None, None), (150.2, None, None), (143.5, None, None), (128.3, None, None), (128.0, None, None), (126.0, None, None), (111.1, None, None), (104.4, None, None), (78.7, None, None), (59.4, None, None), (44.4, None, None), (27.1, None, None), (26.7, None, None), (20.3, None, None), (13.8, Non... | 18 | 15 | 16 |
10.1021_acs.orglett.0c00638 | C(F)(F)(F)c1ccccc1C#CCC1(C)C(=O)CCC1=O | 2 | 2 | [0.44958809 0.13691407 0.55066256 0.25683596] | [0.11930102 0.26171877 0.88150191 0.29296877] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.56 (m, 1H), 7.50-7.39 (m, 2H), 7.39-7.33 (m, 1H), 2.83 (d, J = 1.8 Hz, 2H), 2.82 (d, J = 1.8 Hz, 2H), 2.75 (s, 2H), 1.17 (s, 3H) | null | [('m', [], '1H', 7.61, 7.56), ('m', [], '2H', 7.5, 7.39), ('m', [], '1H', 7.39, 7.33), ('d', ['1.8Hz'], '2H', 2.83, 2.83), ('d', ['1.8Hz'], '2H', 2.82, 2.82), ('s', [], '2H', 2.75, 2.75), ('s', [], '3H', 1.17, 1.17)] | 13 | 7 | 13 |
10.1021_acs.orglett.0c00638 | C(F)(F)(F)c1ccccc1C#CCC1(C)C(=O)CCC1=O | 2 | 2 | [0.44958809 0.13691407 0.55066256 0.25683596] | [0.11930102 0.26171877 0.88150191 0.29296877] | 13C NMR | 101 MHz | CDCl3 | 215.0 (2C), 134.3, 131.4, 131.3 (q, J = 30.1 Hz), 128.0, 125.7 (q, J = 4.9 Hz), 123.4 (q, J = 273.1 Hz), 121.0 (q, J = 1.9 Hz), 90.3, 78.4, 55.5, 35.4 (2C), 24.9, 20.0 | null | [(215.0, None, None), (134.3, None, None), (131.4, None, None), (131.3, 'q', 30.1), (128.0, None, None), (125.7, 'q', 4.9), (123.4, 'q', 273.1), (121.0, 'q', 1.9), (90.3, None, None), (78.4, None, None), (55.5, None, None), (35.4, None, None), (24.9, None, None), (20.0, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.0c00638 | C(F)(F)(F)c1ccccc1C#CCC1(C)C(=O)CCC1=O | 2 | 2 | [0.44958809 0.13691407 0.55066256 0.25683596] | [0.11930102 0.26171877 0.88150191 0.29296877] | 19F NMR | 376 MHz | CDCl3 | -62.2 | null | [(-62.2, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.0c00638 | c1(C(F)(F)F)ccccc1C#CCC1(Cc2ccccc2)C(=O)CCCC1=O | 3 | 3 | [0.44903575 0.08676758 0.55011022 0.21640625] | [0.11709173 0.22109376 0.88260659 0.41484378] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.58 (m, 1H), 7.56-7.48 (m, 2H), 7.48-7.43 (m, 1H), 7.42-7.31 (m, 1H), 7.29-7.22 (m, 2H), 7.12-7.00 (m, 2H), 3.13 (s, 2H), 3.03 (s, 2H), 2.55 (ddd, J = 17.2, 8.6, 4.9 Hz, 2H), 2.23 (ddd, J = 17.2, 8.6, 4.9 Hz, 2H), 1.83-1.70 (m, 1H), 1.26-1.13 (m, 1H) | null | [('m', [], '1H', 7.66, 7.58), ('m', [], '2H', 7.56, 7.48), ('m', [], '1H', 7.48, 7.43), ('m', [], '1H', 7.42, 7.31), ('m', [], '2H', 7.29, 7.22), ('m', [], '2H', 7.12, 7.0), ('s', [], '2H', 3.13, 3.13), ('s', [], '2H', 3.03, 3.03), ('ddd', ['17.2Hz', '8.6Hz', '4.9Hz'], '2H', 2.55, 2.55), ('ddd', ['17.2Hz', '8.6Hz', '4.... | 19 | 11 | 19 |
10.1021_acs.orglett.0c00638 | c1(C(F)(F)F)ccccc1C#CCC1(Cc2ccccc2)C(=O)CCCC1=O | 3 | 3 | [0.44903575 0.08676758 0.55011022 0.21640625] | [0.11709173 0.22109376 0.88260659 0.41484378] | 13C NMR | 101 MHz | CDCl3 | 210.7 (2C), 135.5, 134.4, 131.3 (q, J = 30.1 Hz), 131.2, 129.9 (2C), 128.7 (2C), 127.9, 127.4, 25.7 (q, J = 5.3 Hz), 123.5 (q, J = 273.3 Hz), 121.2 (q, J = 1.8 Hz), 91.5, 78.7, 67.9, 44.6, 40.5 (2C), 27.3, 15.5 | null | [(210.7, None, None), (135.5, None, None), (134.4, None, None), (131.3, 'q', 30.1), (131.2, None, None), (129.9, None, None), (128.7, None, None), (127.9, None, None), (127.4, None, None), (25.7, 'q', 5.3), (123.5, 'q', 273.3), (121.2, 'q', 1.8), (91.5, None, None), (78.7, None, None), (67.9, None, None), (44.6, None, ... | 23 | 19 | 19 |
10.1021_acs.orglett.0c00638 | c1(C(F)(F)F)ccccc1C#CCC1(Cc2ccccc2)C(=O)CCCC1=O | 3 | 3 | [0.44903575 0.08676758 0.55011022 0.21640625] | [0.11709173 0.22109376 0.88260659 0.41484378] | 19F NMR | 376 MHz | CDCl3 | -62.1 | null | [(-62.1, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.0c00638 | CCC(CC#Cc1ccccc1C(F)(F)F)(C(C)=O)C(C)=O | 4 | 4 | [0.45566357 0.08671875 0.5434824 0.21386721] | [0.11985333 0.23750001 0.88205425 0.26875001] | 1H NMR | 400 MHz | CDCl3 | 7.61 (d, J = 7.8 Hz, 1H), 7.50 (d, J = 7.8 Hz, 1H), 7.45 (t, J = 7.8 Hz, 1H), 7.37 (t, J = 7.8 Hz, 1H), 3.04 (s, 2H), 2.21 (q, J = 7,6 Hz, 2H), 2.18 (s, 6H), 0.82 (t, J = 7.6 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['7.8Hz'], '1H', 7.5, 7.5), ('t', ['7.8Hz'], '1H', 7.45, 7.45), ('t', ['7.8Hz'], '1H', 7.37, 7.37), ('s', [], '2H', 3.04, 3.04), ('q', ['7Hz', '6Hz'], '2H', 2.21, 2.21), ('s', [], '6H', 2.18, 2.18), ('t', ['7.6Hz'], '3H', 0.82, 0.82)] | 17 | 8 | 17 |
10.1021_acs.orglett.0c00638 | CCC(CC#Cc1ccccc1C(F)(F)F)(C(C)=O)C(C)=O | 4 | 4 | [0.45566357 0.08671875 0.5434824 0.21386721] | [0.11985333 0.23750001 0.88205425 0.26875001] | 13C NMR | 101 MHz | CDCl3 | 205.3 (2C), 134.2, 131.35, 131.34 (q, J = 30.4 Hz), 125.7 (q, J = 5.3 Hz), 123.5 (q, J = 273.4 Hz), 121.3 (q, J = 2.0 Hz), 127.8, 90.9, 79.5, 70.7, 26.7 (2C), 23.7, 21.2, 8.1 | null | [(205.3, None, None), (134.2, None, None), (131.35, None, None), (131.34, 'q', 30.4), (125.7, 'q', 5.3), (123.5, 'q', 273.4), (121.3, 'q', 2.0), (127.8, None, None), (90.9, None, None), (79.5, None, None), (70.7, None, None), (26.7, None, None), (23.7, None, None), (21.2, None, None), (8.1, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.0c00638 | CCC(CC#Cc1ccccc1C(F)(F)F)(C(C)=O)C(C)=O | 4 | 4 | [0.45566357 0.08671875 0.5434824 0.21386721] | [0.11985333 0.23750001 0.88205425 0.26875001] | 19F NMR | 376 MHz | CDCl3 | -62.4 | null | [(-62.4, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.0c00638 | C(F)(F)(F)c1ccccc1C#CCN1C(=O)c2ccccc2C1=O | 4 | 4 | [0.39877468 0.45000003 0.59760972 0.56093751] | [0.11709173 0.56640629 0.87597871 0.59609376] | 1H NMR | 400 MHz | CDCl3 | 7.89 (dd, J = 5.5, 3.1 Hz, 2H), 7.74 (dd, J = 5.5, 3.1 Hz, 2H), 7.62-7.57 (m, 1H), 7.57-7.51 (m, 1H), 7.48-7.41 (m, 1H), 7.41-7.32 (m, 1H), 4.71 (s, 2H) | null | [('dd', ['5.5Hz', '3.1Hz'], '2H', 7.89, 7.89), ('dd', ['5.5Hz', '3.1Hz'], '2H', 7.74, 7.74), ('m', [], '1H', 7.62, 7.57), ('m', [], '1H', 7.57, 7.51), ('m', [], '1H', 7.48, 7.41), ('m', [], '1H', 7.41, 7.32), ('s', [], '2H', 4.71, 4.71)] | 10 | 7 | 10 |
10.1021_acs.orglett.0c00638 | C(F)(F)(F)c1ccccc1C#CCN1C(=O)c2ccccc2C1=O | 4 | 4 | [0.39877468 0.45000003 0.59760972 0.56093751] | [0.11709173 0.56640629 0.87597871 0.59609376] | 13C NMR | 101 MHz | CDCl3 | 167.0 (2C), 134.20 (2C), 134.17 (2C), 132.0, 131.6 (q, J = 30.6 Hz), 131.3, 128.3, 125.7 (q, J = 4.9 Hz), 123.6 (2C), 123.3 (q, J = 273.5 Hz), 120.5 (q, J = 1.9 Hz), 88.4, 79.1, 27.9 | null | [(167.0, None, None), (134.2, None, None), (134.17, None, None), (132.0, None, None), (131.6, 'q', 30.6), (131.3, None, None), (128.3, None, None), (125.7, 'q', 4.9), (123.6, None, None), (123.3, 'q', 273.5), (120.5, 'q', 1.9), (88.4, None, None), (79.1, None, None), (27.9, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.0c00638 | C(F)(F)(F)c1ccccc1C#CCN1C(=O)c2ccccc2C1=O | 4 | 4 | [0.39877468 0.45000003 0.59760972 0.56093751] | [0.11709173 0.56640629 0.87597871 0.59609376] | 19F NMR | 376 MHz | CDCl3 | -62.4 | null | [(-62.4, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.0c00638 | C(F)(F)(F)c1ccccc1/C=C1\CN2C(=O)c3ccccc3C2(O)c2ccccc21 | 33 | 33 | [0.44019867 0.54062502 0.55784273 0.65937504] | [0.1187487 0.6640625 0.88150191 0.69375001] | 1H NMR | 400 MHz | CDCl3 | 8.02-7.93 (m, 1H), 7.86-7.79 (m, 1H), 7.73 (m, 1H), 7.71-7.65 (m, 2H), 7.63-7.56 (m, 3H), 7.50-7.44 (m, 1H), 7.43-7.37 (m, 1H), 7.37-7.33 (m, 2H), 7.24 (s, 1H), 5.00 (dd, J = 15.4, 1.6 Hz, 1H), 4.03 (dd, J = 15.4, 1.6 Hz, 1H) | null | [('m', [], '1H', 8.02, 7.93), ('m', [], '1H', 7.86, 7.79), ('m', [], '1H', 7.73, 7.73), ('m', [], '2H', 7.71, 7.65), ('m', [], '3H', 7.63, 7.56), ('m', [], '1H', 7.5, 7.44), ('m', [], '1H', 7.43, 7.37), ('m', [], '2H', 7.37, 7.33), ('s', [], '1H', 7.24, 7.24), ('dd', ['15.4Hz', '1.6Hz'], '1H', 5.0, 5.0), ('dd', ['15.4H... | 16 | 15 | 15 |
10.1021_acs.orglett.0c00638 | C(F)(F)(F)c1ccccc1/C=C1\CN2C(=O)c3ccccc3C2(O)c2ccccc21 | 33 | 33 | [0.44019867 0.54062502 0.55784273 0.65937504] | [0.1187487 0.6640625 0.88150191 0.69375001] | 13C NMR | 101 MHz | CDCl3 | 166.5, 146.8, 135.3, 134.9, 134.1, 133.1, 132.5, 132.0, 131.0, 130.9, 129.9, 129.4, 128.6, 128.5 (q, J = 33.3 Hz), 127.7, 126.9, 126.0 (q, J = 4.7 Hz), 125.6, 123.83, 123.81 (q, J = 272.5 Hz), 123.5, 123.4, 86.6, 37.4 | null | [(166.5, None, None), (146.8, None, None), (135.3, None, None), (134.9, None, None), (134.1, None, None), (133.1, None, None), (132.5, None, None), (132.0, None, None), (131.0, None, None), (130.9, None, None), (129.9, None, None), (129.4, None, None), (128.6, None, None), (128.5, 'q', 33.3), (127.7, None, None), (126.... | 24 | 24 | 24 |
10.1021_acs.orglett.0c00638 | C(F)(F)(F)c1ccccc1/C=C1\CN2C(=O)c3ccccc3C2(O)c2ccccc21 | 33 | 33 | [0.44019867 0.54062502 0.55784273 0.65937504] | [0.1187487 0.6640625 0.88150191 0.69375001] | 19F NMR | 376 MHz | CDCl3 | -60.7 | null | [(-60.7, None, None)] | 3 | 1 | 1 |
10.1002_chem.202004945 | C(c1cc(N)c2c(c1)[C@](C)(C)c1cc(C(C)(C)C)cc(Br)c1O2)(C)(C)C | 2 | 2 | [0.59037291 0.15439453 0.69208513 0.25351565] | [0.07904806 0.28828126 0.92259593 0.36640626] | 13C NMR | 100 MHz | CDCl3 | 146.6, 146.3, 145.2, 136.5, 134.1, 131.7, 129.4, 127.8, 121.9, 111.4, 110.9, 110.2, 35.4, 34.6, 34.5, 31.6, 31.5, 31.4 | none | [(146.6, None, None), (146.3, None, None), (145.2, None, None), (136.5, None, None), (134.1, None, None), (131.7, None, None), (129.4, None, None), (127.8, None, None), (121.9, None, None), (111.4, None, None), (110.9, None, None), (110.2, None, None), (35.4, None, None), (34.6, None, None), (34.5, None, None), (31.6, ... | 23 | 18 | 18 |
10.1002_chem.202004945 | C(C)(C)(C)C1C=C2[C@@](C)(C3C(OC2=C(N(CC2N=CC=CC=2)CC2N=CC=CC=2)C=1)=C(Br)C=C(C(C)(C)C)C=3)C | 5 | 3 | [0.19402706 0.15390625 0.31895616 0.25351565] | [0.07904806 0.29687502 0.92314863 0.44179689] | 13C NMR | 100 MHz | CDCl3 | 159.5, 148.8, 146.7, 145.5, 145.4, 142.0, 137.3, 136.2, 131.5, 129.6, 128.2, 122.7, 121.7, 121.6, 119.1, 115.8, 110.1, 58.6, 35.3, 34.6, 34.5, 32.1, 31.4, 31.3 | none | [(159.5, None, None), (148.8, None, None), (146.7, None, None), (145.5, None, None), (145.4, None, None), (142.0, None, None), (137.3, None, None), (136.2, None, None), (131.5, None, None), (129.6, None, None), (128.2, None, None), (122.7, None, None), (121.7, None, None), (121.6, None, None), (119.1, None, None), (115... | 35 | 24 | 24 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CCl | 2 | 2 | [0.42583834 0.165625 0.57054603 0.20195314] | [0.11598709 0.22265627 0.88039733 0.41640626] | 1H NMR | 300 MHz | CDCl3 | 3.56-3.45 (m, 2H), 1.63-1.55 (m, 1H), 1.50-1.22 (m, 8H), 0.92-0.87 (m, 6H) | null | [('m', [], '2H', 3.56, 3.45), ('m', [], '1H', 1.63, 1.55), ('m', [], '8H', 1.5, 1.22), ('m', [], '6H', 0.92, 0.87)] | 17 | 8 | 17 |
10.1021_acs.orglett.4c02314 | CON(C)C(=O)c1ccc(C(F)(F)F)cc1 | 3 | 3 | [0.40540253 0.11953126 0.59042955 0.18496095] | [0.11543478 0.20546876 0.88094957 0.30937503] | 1H NMR | 300 MHz | CDCl3 | 7.97-7.97 (m, 2H), 7.68-7.65 (m, 2H), 3.52 (s, 3H), 3.37 (s, 3H) | null | [('m', [], '2H', 7.97, 7.97), ('m', [], '2H', 7.68, 7.65), ('s', [], '3H', 3.52, 3.52), ('s', [], '3H', 3.37, 3.37)] | 10 | 4 | 10 |
10.1021_acs.orglett.4c02314 | CON(C)C(=O)c1ccc(C(F)(F)F)cc1 | 3 | 3 | [0.40540253 0.11953126 0.59042955 0.18496095] | [0.11543478 0.20546876 0.88094957 0.30937503] | 13C NMR | 125 MHz | CDCl3 | 168.5, 137.6, 132.2 (q, J = 32.6 Hz), 128.6, 125.0 (q, J = 4.1 Hz), 123.7 (q, J = 272.4 Hz), 61.2, 33.3 | null | [(168.5, None, None), (137.6, None, None), (132.2, 'q', 32.6), (128.6, None, None), (125.0, 'q', 4.1), (123.7, 'q', 272.4), (61.2, None, None), (33.3, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.4c02314 | CON(C)C(=O)c1ccc(C)cc1 | 3 | 3 | [0.40705947 0.53437504 0.5882203 0.59609376] | [0.11488246 0.61640629 0.88039733 0.72031256] | 1H NMR | 300 MHz | CDCl3 | 7.58 (d, J = 8.1 Hz, 2H), 7.19 (d, J = 7.9 Hz, 2H), 3.54 (s, 3H), 3.33 (s, 3H), 2.37 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.58, 7.58), ('d', ['7.9Hz'], '2H', 7.19, 7.19), ('s', [], '3H', 3.54, 3.54), ('s', [], '3H', 3.33, 3.33), ('s', [], '3H', 2.37, 2.37)] | 13 | 5 | 13 |
10.1021_acs.orglett.4c02314 | COc1ccc(C(=O)N(C)OC)cc1 | 4 | 4 | [0.40374556 0.11953126 0.59263881 0.18007814] | [0.11598709 0.20078125 0.88150191 0.3046875 ] | 1H NMR | 300 MHz | CDCl3 | 7.71 (d, J = 8.9 Hz, 2H), 6.88 (d, J = 8.9 Hz, 2H), 3.82 (s, 3H), 3.54 (s, 3H), 3.33 (s, 3H) | null | [('d', ['8.9Hz'], '2H', 7.71, 7.71), ('d', ['8.9Hz'], '2H', 6.88, 6.88), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.54, 3.54), ('s', [], '3H', 3.33, 3.33)] | 13 | 5 | 13 |
10.1021_acs.orglett.4c02314 | COc1ccc(C(=O)N(C)OC)cc1 | 4 | 4 | [0.40374556 0.11953126 0.59263881 0.18007814] | [0.11598709 0.20078125 0.88150191 0.3046875 ] | 13C NMR | 125 MHz | CDCl3 | 169.4, 161.6, 130.6, 126.0, 113.3, 61.0, 55.4, 34.0 | null | [(169.4, None, None), (161.6, None, None), (130.6, None, None), (126.0, None, None), (113.3, None, None), (61.0, None, None), (55.4, None, None), (34.0, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.4c02314 | CON(C)C(=O)c1cccs1 | 4 | 4 | [0.42804762 0.50625001 0.56723215 0.55781254] | [0.11543478 0.57812504 0.88094957 0.68125006] | 1H NMR | 300 MHz | CDCl3 | 7.96 (d, J = 4.8 Hz, 1H), 7.54 (d, J = 6.1 Hz, 1H), 7.10 (dd, J = 4.9, 4.0 Hz, 1H), 3.77 (s, 3H), 3.37 (s, 3H) | null | [('d', ['4.8Hz'], '1H', 7.96, 7.96), ('d', ['6.1Hz'], '1H', 7.54, 7.54), ('dd', ['4.9Hz', '4.0Hz'], '1H', 7.1, 7.1), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 3.37, 3.37)] | 9 | 5 | 9 |
10.1021_acs.orglett.4c02314 | CON(C)C(=O)c1cccs1 | 4 | 4 | [0.42804762 0.50625001 0.56723215 0.55781254] | [0.11543478 0.57812504 0.88094957 0.68125006] | 13C NMR | 125 MHz | CDCl3 | 161.9, 134.0, 133.0, 132.1, 126.6, 61.3, 32.7 | null | [(161.9, None, None), (134.0, None, None), (133.0, None, None), (132.1, None, None), (126.6, None, None), (61.3, None, None), (32.7, None, None)] | 7 | 7 | 7 |
10.1021_acs.orglett.4c02314 | CON(C)C(=O)C1CCCCC1 | 5 | 5 | [0.42362906 0.11972657 0.57054603 0.17812501] | [0.11598709 0.19912111 0.88150191 0.30312501] | 1H NMR | 300 MHz | CDCl3 | 3.67 (s, 3H), 3.15 (s, 3H), 2.69-2.62 (m, 1H), 1.79-1.65 (m, 5H), 1.52-1.39 (m, 2H), 1.33-1.14 (m, 3H) | null | [('s', [], '3H', 3.67, 3.67), ('s', [], '3H', 3.15, 3.15), ('m', [], '1H', 2.69, 2.62), ('m', [], '5H', 1.79, 1.65), ('m', [], '2H', 1.52, 1.39), ('m', [], '3H', 1.33, 1.14)] | 17 | 6 | 17 |
10.1021_acs.orglett.4c02314 | CON(C)C(=O)C1CCCCC1 | 5 | 5 | [0.42362906 0.11972657 0.57054603 0.17812501] | [0.11598709 0.19912111 0.88150191 0.30312501] | 13C NMR | 125 MHz | CDCl3 | 177.4, 61.4, 39.8, 32.1, 28.9, 25.77, 25.76 | null | [(177.4, None, None), (61.4, None, None), (39.8, None, None), (32.1, None, None), (28.9, None, None), (25.77, None, None), (25.76, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.4c02314 | CCCCCCCC(=O)N(C)OC | 5 | 5 | [0.38386206 0.50390629 0.61086536 0.55703126] | [0.11598709 0.57734379 0.88094957 0.68203126] | 1H NMR | 300 MHz | CDCl3 | 3.63 (s, 3H), 3.12 (s, 3H), 2.36 (t, J = 7.2 Hz, 2H), 1.56 (quin, J = 7.2 Hz, 2H),1.34-1.18 (m, 8H), 0.81 (t, J = 6.9 Hz, 3H) | null | [('s', [], '3H', 3.63, 3.63), ('s', [], '3H', 3.12, 3.12), ('t', ['7.2Hz'], '2H', 2.36, 2.36), ('p', ['7.2Hz'], '2H', 1.56, 1.56), ('m', [], '8H', 1.34, 1.18), ('t', ['6.9Hz'], '3H', 0.81, 0.81)] | 21 | 9 | 21 |
10.1021_acs.orglett.4c02314 | CCCCCCCC(=O)N(C)OC | 5 | 5 | [0.38386206 0.50390629 0.61086536 0.55703126] | [0.11598709 0.57734379 0.88094957 0.68203126] | 13C NMR | 125 MHz | CDCl3 | 174.7, 61.1, 32.0, 31.8, 31.6, 29.3, 29.0, 24.6, 22.5, 14.0 | null | [(174.7, None, None), (61.1, None, None), (32.0, None, None), (31.8, None, None), (31.6, None, None), (29.3, None, None), (29.0, None, None), (24.6, None, None), (22.5, None, None), (14.0, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccccc1 | 6 | 6 | [0.40429787 0.40546876 0.59098189 0.46875004] | [0.11598709 0.48984377 0.88094957 0.59296879] | 1H NMR | 300 MHz | CDCl3 | 7.97-7.94 (m, 1H), 7.58-7.43 (m, 3H), 2.88-2.86 (m, 2H), 2.08-2.00 (m, 2H), 1.43-1.28 (m, 8H), 0.91-0.86 (m, 6H) | null | [('m', [], '1H', 7.97, 7.94), ('m', [], '3H', 7.58, 7.43), ('m', [], '2H', 2.88, 2.86), ('m', [], '2H', 2.08, 2.0), ('m', [], '8H', 1.43, 1.28), ('m', [], '6H', 0.91, 0.86)] | 22 | 11 | 22 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccccc1 | 6 | 6 | [0.40429787 0.40546876 0.59098189 0.46875004] | [0.11598709 0.48984377 0.88094957 0.59296879] | 13C NMR | 75 MHz | CDCl3 | 201.0, 137.6, 132.9, 128.7, 128.2, 43.2, 35.8, 33.4, 29.0, 26.6, 23.1, 14.2, 11.0 | null | [(201.0, None, None), (137.6, None, None), (132.9, None, None), (128.7, None, None), (128.2, None, None), (43.2, None, None), (35.8, None, None), (33.4, None, None), (29.0, None, None), (26.6, None, None), (23.1, None, None), (14.2, None, None), (11.0, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(C(F)(F)F)cc1 | 7 | 7 | [0.38551901 0.11777344 0.6114177 0.18613282] | [0.11598709 0.20664063 0.87929265 0.31054688] | 1H NMR | 300 MHz | CDCl3 | 8.04 (d, J = 8.2 Hz, 2H), 7.70 (d, J = 8.2 Hz, 2H), 2.88 (d, J = 6.6 Hz, 1H), 2.05-1.99 (m, 2H), 1.43-1.26 (m, 8H), 0.90-0.85 (m, 6H) | null | [('d', ['8.2Hz'], '2H', 8.04, 8.04), ('d', ['8.2Hz'], '2H', 7.7, 7.7), ('d', ['6.6Hz'], '1H', 2.88, 2.88), ('m', [], '2H', 2.05, 1.99), ('m', [], '8H', 1.43, 1.26), ('m', [], '6H', 0.9, 0.85)] | 21 | 10 | 21 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(C(F)(F)F)cc1 | 7 | 7 | [0.38551901 0.11777344 0.6114177 0.18613282] | [0.11598709 0.20664063 0.87929265 0.31054688] | 13C NMR | 75 MHz | CDCl3 | 200.2, 140.7, 134.6 (q, JCF= 32.7 Hz), 128.9, 126.1 (q, JCF = 3.9 Hz), 124.2 (q, J = 272.6 Hz), 43.9, 36.2, 33.8, 29.4, 27.0, 23.5, 14.6, 11.4 | null | [(200.2, None, None), (140.7, None, None), (134.6, 'q', 32.7), (128.9, None, None), (126.1, 'q', 3.9), (124.2, 'q', 272.6), (43.9, None, None), (36.2, None, None), (33.8, None, None), (29.4, None, None), (27.0, None, None), (23.5, None, None), (14.6, None, None), (11.4, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(C)cc1 | 7 | 7 | [0.38386206 0.65234375 0.61307467 0.71953128] | [0.11598709 0.73984381 0.88094957 0.84453128] | 1H NMR | 300 MHz | CDCl3 | 7.78 (d, J = 8.2 Hz, 2H), 7.17 (d, J = 7.8 Hz, 2H), 2.76 (d, J = 6.7 Hz, 2H), 2.33 (s, 3H), 2.00-1.91 (m, 1H), 1.35-1.20 (m, 8H), 0.80 (t, J = 7.4 Hz, 6H) | null | [('d', ['8.2Hz'], '2H', 7.78, 7.78), ('d', ['7.8Hz'], '2H', 7.17, 7.17), ('d', ['6.7Hz'], '2H', 2.76, 2.76), ('s', [], '3H', 2.33, 2.33), ('m', [], '1H', 2.0, 1.91), ('m', [], '8H', 1.35, 1.2), ('t', ['7.4Hz'], '6H', 0.8, 0.8)] | 24 | 11 | 24 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(C)cc1 | 7 | 7 | [0.38386206 0.65234375 0.61307467 0.71953128] | [0.11598709 0.73984381 0.88094957 0.84453128] | 13C NMR | 75 MHz | CDCl3 | 200.6, 143.6, 135.2, 129.3, 128.3, 43.1, 35.9, 33.4, 29.0, 26.6, 23.1, 21.7, 14.2, 11.0 | null | [(200.6, None, None), (143.6, None, None), (135.2, None, None), (129.3, None, None), (128.3, None, None), (43.1, None, None), (35.9, None, None), (33.4, None, None), (29.0, None, None), (26.6, None, None), (23.1, None, None), (21.7, None, None), (14.2, None, None), (11.0, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(OC)cc1 | 8 | 8 | [0.3794435 0.29101564 0.6169409 0.35820315] | [0.11598709 0.37988285 0.88039733 0.48437504] | 1H NMR | 300 MHz | CDCl3 | 7.93 (d, J = 8.9 Hz, 2H), 6.92 (d, J = 8.9 Hz, 2H), 3.85 (s, 3H), 2.80 (d, J = 6.7 Hz, 2H), 2.00 (q, J = 6.2 Hz, 1H), 1.71-1.15 (m, 8H), 0.99-0.61 (m, 6H) | null | [('d', ['8.9Hz'], '2H', 7.93, 7.93), ('d', ['8.9Hz'], '2H', 6.92, 6.92), ('s', [], '3H', 3.85, 3.85), ('d', ['6.7Hz'], '2H', 2.8, 2.8), ('q', ['6.2Hz'], '1H', 2.0, 2.0), ('m', [], '8H', 1.71, 1.15), ('m', [], '6H', 0.99, 0.61)] | 24 | 11 | 24 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(OC)cc1 | 8 | 8 | [0.3794435 0.29101564 0.6169409 0.35820315] | [0.11598709 0.37988285 0.88039733 0.48437504] | 13C NMR | 75 MHz | CDCl3 | 199.5, 163.3, 130.7, 130.5, 113.7, 55.5, 42.8, 36.0, 33.4, 29.0, 26.6, 23.1, 14.2, 11.0 | null | [(199.5, None, None), (163.3, None, None), (130.7, None, None), (130.5, None, None), (113.7, None, None), (55.5, None, None), (42.8, None, None), (36.0, None, None), (33.4, None, None), (29.0, None, None), (26.6, None, None), (23.1, None, None), (14.2, None, None), (11.0, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(C#N)cc1 | 8 | 8 | [0.38330975 0.79414067 0.6141793 0.86250004] | [0.11433013 0.88281257 0.88094957 0.94218753] | 1H NMR | 300 MHz | CDCl3 | 8.01 (d, J = 8.4 Hz, 2H), 7.75 (d, J = 8.4 Hz, 2H), 2.87 (d, J = 6.6 Hz, 2H), 2.01 (p, J = 6.0 Hz, 1H), 1.41-1.24 (m, 8H), 0.89-0.84 (m, 6H) | null | [('d', ['8.4Hz'], '2H', 8.01, 8.01), ('d', ['8.4Hz'], '2H', 7.75, 7.75), ('d', ['6.6Hz'], '2H', 2.87, 2.87), ('p', ['6.0Hz'], '1H', 2.01, 2.01), ('m', [], '8H', 1.41, 1.24), ('m', [], '6H', 0.89, 0.84)] | 21 | 10 | 21 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1ccc(C#N)cc1 | 8 | 8 | [0.38330975 0.79414067 0.6141793 0.86250004] | [0.11433013 0.88281257 0.88094957 0.94218753] | 13C NMR | 75 MHz | CDCl3 | 199.4, 140.5, 132.6, 128.6, 118.1, 116.2, 43.4, 35.6, 33.3, 28.9, 26.5, 23.0, 14.6, 11.0 | null | [(199.4, None, None), (140.5, None, None), (132.6, None, None), (128.6, None, None), (118.1, None, None), (116.2, None, None), (43.4, None, None), (35.6, None, None), (33.3, None, None), (28.9, None, None), (26.5, None, None), (23.0, None, None), (14.6, None, None), (11.0, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1cccs1 | 9 | 9 | [0.40595484 0.45546876 0.59042955 0.51328127] | [0.11598709 0.53359376 0.88094957 0.63828131] | 1H NMR | 300 MHz | CDCl3 | 7.67 (d, J = 3.7 Hz, 1H), 7.58 (d, J = 5.6 Hz, 1H), 7.10-7.07 (m, 1H), 2.77 (d, J = 6.7 Hz, 2H), 2.05-1.97 (m, 1H), 1.43-1.25 (m, 8H), 0.88-0.83 (m, 6H) | null | [('d', ['3.7Hz'], '1H', 7.67, 7.67), ('d', ['5.6Hz'], '1H', 7.58, 7.58), ('m', [], '1H', 7.1, 7.07), ('d', ['6.7Hz'], '2H', 2.77, 2.77), ('m', [], '1H', 2.05, 1.97), ('m', [], '8H', 1.43, 1.25), ('m', [], '6H', 0.88, 0.83)] | 20 | 11 | 20 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1cccs1 | 9 | 9 | [0.40595484 0.45546876 0.59042955 0.51328127] | [0.11598709 0.53359376 0.88094957 0.63828131] | 13C NMR | 75 MHz | CDCl3 | 193.6, 145.1, 133.4, 131.7, 128.1, 43.9, 36.3, 33.2, 28.9, 26.5, 23.0, 14.1, 10.9 | null | [(193.6, None, None), (145.1, None, None), (133.4, None, None), (131.7, None, None), (128.1, None, None), (43.9, None, None), (36.3, None, None), (33.2, None, None), (28.9, None, None), (26.5, None, None), (23.0, None, None), (14.1, None, None), (10.9, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1cccnc1 | 10 | 10 | [0.40319325 0.11816407 0.59540041 0.18222657] | [0.11598709 0.20351564 0.88150191 0.3074219 ] | 1H NMR | 300 MHz | CDCl3 | 9.13 (d, J = 1.8 Hz, 1H), 8.73 (dd, J = 4.8, 1.5 Hz, 1H), 8.19 (dt, J = 8.0, 1.8 Hz, 1H), 7.41-7.36 (m, 1H), 2.85 (d, J = 6.7 Hz, 2H), 2.00 (q, J = 6.3 Hz, 1H), 1.41-1.16 (m, 8H), 0.88-0.79 (m, 6H) | null | [('d', ['1.8Hz'], '1H', 9.13, 9.13), ('dd', ['4.8Hz', '1.5Hz'], '1H', 8.73, 8.73), ('dt', ['8.0Hz', '1.8Hz'], '1H', 8.19, 8.19), ('m', [], '1H', 7.41, 7.36), ('d', ['6.7Hz'], '2H', 2.85, 2.85), ('q', ['6.3Hz'], '1H', 2.0, 2.0), ('m', [], '8H', 1.41, 1.16), ('m', [], '6H', 0.88, 0.79)] | 21 | 12 | 21 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)c1cccnc1 | 10 | 10 | [0.40319325 0.11816407 0.59540041 0.18222657] | [0.11598709 0.20351564 0.88150191 0.3074219 ] | 13C NMR | 75 MHz | CDCl3 | 199.6, 153.3, 149.7, 135.5, 132.6, 123.7, 43.4, 35.6, 33.3, 28.9, 26.5, 23.0, 14.1, 11.0 | null | [(199.6, None, None), (153.3, None, None), (149.7, None, None), (135.5, None, None), (132.6, None, None), (123.7, None, None), (43.4, None, None), (35.6, None, None), (33.3, None, None), (28.9, None, None), (26.5, None, None), (23.0, None, None), (14.1, None, None), (11.0, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)C1CCCCC1 | 10 | 10 | [0.40374556 0.63984379 0.59153418 0.70234379] | [0.11598709 0.72265632 0.88150191 0.82734379] | 1H NMR | 300 MHz | CDCl3 | 2.30-2.22 (m, 3H), 1.86-1.59 (m, 6H), 1.33-1.14 (m, 13H), 0.84-0.76 (m, 6H) | null | [('m', [], '3H', 2.3, 2.22), ('m', [], '6H', 1.86, 1.59), ('m', [], '13H', 1.33, 1.14), ('m', [], '6H', 0.84, 0.76)] | 28 | 12 | 28 |
10.1021_acs.orglett.4c02314 | CCCCC(CC)CC(=O)C1CCCCC1 | 10 | 10 | [0.40374556 0.63984379 0.59153418 0.70234379] | [0.11598709 0.72265632 0.88150191 0.82734379] | 13C NMR | 75 MHz | CDCl3 | 214.4, 51.2, 45.4, 34.8, 33.3, 28.9, 28.5, 26.5, 25.9, 25.8, 23.0, 14.1, 10.9 | null | [(214.4, None, None), (51.2, None, None), (45.4, None, None), (34.8, None, None), (33.3, None, None), (28.9, None, None), (28.5, None, None), (26.5, None, None), (25.9, None, None), (25.8, None, None), (23.0, None, None), (14.1, None, None), (10.9, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c02314 | O(C)c1ccccc1CC | 12 | 12 | [0.45014038 0.26953127 0.54403474 0.33515626] | [0.11543478 0.35625003 0.88039733 0.57187502] | 1H NMR | 300 MHz | CDCl3 | 7.22 (d, J = 7.6 Hz, 2H), 6.96 (t, J = 7.4 Hz, 1H), 6.90 (d, J = 7.9 Hz, 1H), 3.87 (s, 3H), 2.72 (q, J = 7.5 Hz, 2H), 1.27 (t, J = 7.5 Hz, 3H) | null | [('d', ['7.6Hz'], '2H', 7.22, 7.22), ('t', ['7.4Hz'], '1H', 6.96, 6.96), ('d', ['7.9Hz'], '1H', 6.9, 6.9), ('s', [], '3H', 3.87, 3.87), ('q', ['7.5Hz'], '2H', 2.72, 2.72), ('t', ['7.5Hz'], '3H', 1.27, 1.27)] | 12 | 7 | 12 |
10.1021_acs.orglett.4c02314 | O(C)c1ccccc1CC | 12 | 12 | [0.45014038 0.26953127 0.54403474 0.33515626] | [0.11543478 0.35625003 0.88039733 0.57187502] | 13C NMR | 75 MHz | CDCl3 | 157.4, 132.7, 129.0, 126.9, 120.5, 110.2, 55.3, 23.4, 14.3 | null | [(157.4, None, None), (132.7, None, None), (129.0, None, None), (126.9, None, None), (120.5, None, None), (110.2, None, None), (55.3, None, None), (23.4, None, None), (14.3, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.4c02314 | CC(C(=O)c1ccccc1)c1ccccc1 | 14 | 14 | [0.42307674 0.38710939 0.572203 0.45039063] | [0.11488246 0.47187504 0.88039733 0.64375004] | 1H NMR | 300 MHz | CD2Cl2 | 7.95 (d, J = 8.6 Hz, 2H), 7.53-7.48 (m, 1H), 7.43-7.38 (m, 2H), 7.31-7.19 (m, 5H), 4.72 (q, J = 6.8 Hz, 1H), 1.51 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.6Hz'], '2H', 7.95, 7.95), ('m', [], '1H', 7.53, 7.48), ('m', [], '2H', 7.43, 7.38), ('m', [], '5H', 7.31, 7.19), ('q', ['6.8Hz'], '1H', 4.72, 4.72), ('d', ['6.8Hz'], '3H', 1.51, 1.51)] | 14 | 8 | 14 |
10.1021_acs.orglett.4c02314 | CC(C(=O)c1ccccc1)c1ccccc1 | 14 | 14 | [0.42307674 0.38710939 0.572203 0.45039063] | [0.11488246 0.47187504 0.88039733 0.64375004] | 13C NMR | 75 MHz | CD2Cl2 | 200.6, 142.1, 137.0, 133.3, 129.4, 129.2, 129.0, 128.3, 127.4, 48.3, 19.7 | null | [(200.6, None, None), (142.1, None, None), (137.0, None, None), (133.3, None, None), (129.4, None, None), (129.2, None, None), (129.0, None, None), (128.3, None, None), (127.4, None, None), (48.3, None, None), (19.7, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.4c02314 | CCc1ccc(CC(=O)c2ccccc2)cc1 | 15 | 15 | [0.3965654 0.11171876 0.59760972 0.17539063] | [0.11543478 0.19589844 0.88039733 0.3451172 ] | 1H NMR | 300 MHz | CDCl3 | 7.92-7.85 (m, 2H), 7.42-7.36 (m, 1H), 7.34-7.26 (m, 2H), 7.11-6.99 (m, 4H), 4.11 (s, 2H), 2.49 (q, J = 7.6 Hz, 2H), 1.09 (t, J = 7.6 Hz, 3H) | null | [('m', [], '2H', 7.92, 7.85), ('m', [], '1H', 7.42, 7.36), ('m', [], '2H', 7.34, 7.26), ('m', [], '4H', 7.11, 6.99), ('s', [], '2H', 4.11, 4.11), ('q', ['7.6Hz'], '2H', 2.49, 2.49), ('t', ['7.6Hz'], '3H', 1.09, 1.09)] | 16 | 8 | 16 |
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