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_c8cc03131b | O(C1CCc2cc(Br)ccc2C1=O)C(F)(F)F | 8 | 8 | [0.43467547 0.47890626 0.56170895 0.52265629] | [0.08726648 0.53281252 0.90801331 0.61250004] | 1H NMR | 500 MHz | CDCl3 | 7.91 (d, J = 8.5 Hz, 1H), 7.57-7.38 (m, 2H), 4.82 (dd, J = 11.9, 4.6 Hz, 1H), 3.13 (dd, J = 7.3, 4.3 Hz, 2H), 2.55-2.51 (m, 1H), 2.43-2.35 (m, 1H) | null | [('d', ['8.5Hz'], '1H', 7.91, 7.91), ('m', [], '2H', 7.57, 7.38), ('dd', ['11.9Hz', '4.6Hz'], '1H', 4.82, 4.82), ('dd', ['7.3Hz', '4.3Hz'], '2H', 3.13, 3.13), ('m', [], '1H', 2.55, 2.51), ('m', [], '1H', 2.43, 2.35)] | 8 | 6 | 8 |
10.1039_c8cc03131b | O(C1CCc2cc(Br)ccc2C1=O)C(F)(F)F | 8 | 8 | [0.43467547 0.47890626 0.56170895 0.52265629] | [0.08726648 0.53281252 0.90801331 0.61250004] | 13C NMR | 126 MHz | CDCl3 | 190.0, 144.2, 131.6, 130.8, 129.9, 129.7, 129.7, 121.6 (q, J = 257.0 Hz), 77.4 (q, J = 2.1 Hz), 29.8, 26.7 | null | [(190.0, None, None), (144.2, None, None), (131.6, None, None), (130.8, None, None), (129.9, None, None), (129.7, None, None), (129.7, None, None), (121.6, 'q', 257.0), (77.4, 'q', 2.1), (29.8, None, None), (26.7, None, None)] | 11 | 11 | 11 |
10.1039_c8cc03131b | O=C1c2cc(F)ccc2CCC1OC(F)(F)F | 8 | 8 | [0.4385417 0.65078126 0.55784273 0.69140632] | [0.08726648 0.70468756 0.90801331 0.79687507] | 1H NMR | 300 MHz | CDCl3 | 7.73-7.69 (m, 1H), 7.32-7.20 (m, 2H), 4.84 (dd, J = 11.9, 4.8 Hz, 1H), 3.16-3.10 (m, 2H), 2.59-2.49 (m, 1H), 2.47-2.32 (m, 1H) | null | [('m', [], '1H', 7.73, 7.69), ('m', [], '2H', 7.32, 7.2), ('dd', ['11.9Hz', '4.8Hz'], '1H', 4.84, 4.84), ('m', [], '2H', 3.16, 3.1), ('m', [], '1H', 2.59, 2.49), ('m', [], '1H', 2.47, 2.32)] | 8 | 6 | 8 |
10.1039_c8cc03131b | O=C1c2cc(F)ccc2CCC1OC(F)(F)F | 8 | 8 | [0.4385417 0.65078126 0.55784273 0.69140632] | [0.08726648 0.70468756 0.90801331 0.79687507] | 13C NMR | 176 MHz | CDCl3 | 189.9, 161.7 (d, J = 247.6 Hz), 138.5 (d, J = 3.3 Hz), 132.8 (d, J = 6.7 Hz), 130.6 (d, J = 7.5 Hz), 121.8 (d, J = 22.6 Hz), 121.7 (q, J = 256.4 Hz), 113.9 (d, J = 22.6 Hz), 77.5 (m), 30.0, 26.4 | null | [(189.9, None, None), (161.7, 'd', 247.6), (138.5, 'd', 3.3), (132.8, 'd', 6.7), (130.6, 'd', 7.5), (121.8, 'd', 22.6), (121.7, 'q', 256.4), (113.9, 'd', 22.6), (77.5, None, None), (30.0, None, None), (26.4, None, None)] | 11 | 11 | 11 |
10.1039_c8cc03131b | O(C1CCc2ccc([N+](=O)[O-])cc2C1=O)C(F)(F)F | 8 | 9 | [0.43136153 0.83437501 0.56391821 0.87656256] | [0.08671416 0.08613282 0.90856554 0.16660157] | 1H NMR | 500 MHz | CDCl3 | 8.85 (d, J = 2.1 Hz, 1H), 8.36 (dd, J = 8.5, 2.4 Hz, 1H), 7.52 (d, J = 8.5 Hz, 1H), 4.92 (dd, J = 11.6, 4.6 Hz, 1H), 3.41-3.17 (m, 2H), 2.63-2.59 (m, 1H), 2.56-2.37 (m, 1H) | null | [('d', ['2.1Hz'], '1H', 8.85, 8.85), ('dd', ['8.5Hz', '2.4Hz'], '1H', 8.36, 8.36), ('d', ['8.5Hz'], '1H', 7.52, 7.52), ('dd', ['11.6Hz', '4.6Hz'], '1H', 4.92, 4.92), ('m', [], '2H', 3.41, 3.17), ('m', [], '1H', 2.63, 2.59), ('m', [], '1H', 2.56, 2.37)] | 8 | 6 | 8 |
10.1039_c8cc03131b | O(C1CCc2ccc([N+](=O)[O-])cc2C1=O)C(F)(F)F | 8 | 9 | [0.43136153 0.83437501 0.56391821 0.87656256] | [0.08671416 0.08613282 0.90856554 0.16660157] | 13C NMR | 126 MHz | CDCl3 | 188.9, 149.0, 147.3, 132.0, 130.3, 128.0, 123.4, 121.5 (q, J = 257.9 Hz), 77.0 (m), 29.2, 27.0 | null | [(188.9, None, None), (149.0, None, None), (147.3, None, None), (132.0, None, None), (130.3, None, None), (128.0, None, None), (123.4, None, None), (121.5, 'q', 257.9), (77.0, None, None), (29.2, None, None), (27.0, None, None)] | 11 | 11 | 11 |
10.1039_c8cc03131b | O(C1CCCc2ccccc2C1=O)C(F)(F)F | 9 | 9 | [0.44793112 0.2029297 0.546244 0.24628907] | [0.0878188 0.25781252 0.90746097 0.33750002] | 1H NMR | 500 MHz | CDCl3 | 7.70 (dd, J = 7.8, 1.4 Hz, 1H), 7.43 (td, J = 7.5, 1.5 Hz, 1H), 7.32 (t, J = 7.3 Hz, 1H), 7.24 (d, J = 7.6 Hz, 1H), 4.99 (dd, J = 8.7, 5.7 Hz, 1H), 3.11-2.93 (m, 2H), 2.38-2.25 (m, 1H), 2.18-2.02 (m, 2H), 1.95-1.82 (m, 1H) | null | [('dd', ['7.8Hz', '1.4Hz'], '1H', 7.7, 7.7), ('td', ['7.5Hz', '1.5Hz'], '1H', 7.43, 7.43), ('t', ['7.3Hz'], '1H', 7.32, 7.32), ('d', ['7.6Hz'], '1H', 7.24, 7.24), ('dd', ['8.7Hz', '5.7Hz'], '1H', 4.99, 4.99), ('m', [], '2H', 3.11, 2.93), ('m', [], '1H', 2.38, 2.25), ('m', [], '2H', 2.18, 2.02), ('m', [], '1H', 1.95, 1.... | 11 | 8 | 11 |
10.1039_c8cc03131b | O(C1CCCc2ccccc2C1=O)C(F)(F)F | 9 | 9 | [0.44793112 0.2029297 0.546244 0.24628907] | [0.0878188 0.25781252 0.90746097 0.33750002] | 13C NMR | 126 MHz | CDCl3 | 198.7, 141.5, 136.2, 132.2, 130.1, 129.2, 126.8, 121.3 (q, J = 257.0 Hz), 80.8 (q, J = 2.1 Hz), 33.9, 30.6, 23.0 | null | [(198.7, None, None), (141.5, None, None), (136.2, None, None), (132.2, None, None), (130.1, None, None), (129.2, None, None), (126.8, None, None), (121.3, 'q', 257.0), (80.8, 'q', 2.1), (33.9, None, None), (30.6, None, None), (23.0, None, None)] | 12 | 12 | 12 |
10.1039_c8cc03131b | O(C1CCCc2ccc(C)cc2C1=O)C(F)(F)F | 9 | 9 | [0.43633239 0.37421876 0.56005198 0.41757815] | [0.08726648 0.42812501 0.90801331 0.52031253] | 1H NMR | 300 MHz | CDCl3 | 7.50 (d, J = 7.6 Hz, 1H), 7.32 (d, J = 7.0 Hz, 1H), 7.21 (t, J = 7.6 Hz, 1H), 4.99-4.94 (m, 1H), 3.08 (dd, J = 17.3, 8.2 Hz, 1H), 2.83 (dd, J = 17.0, 10.3 Hz, 1H), 2.44-2.25 (m, 4H), 2.17-2.02 (m, 2H), 2.01-1.73 (m, 1H) | null | [('d', ['7.6Hz'], '1H', 7.5, 7.5), ('d', ['7.0Hz'], '1H', 7.32, 7.32), ('t', ['7.6Hz'], '1H', 7.21, 7.21), ('m', [], '1H', 4.99, 4.94), ('dd', ['17.3Hz', '8.2Hz'], '1H', 3.08, 3.08), ('dd', ['17.0Hz', '10.3Hz'], '1H', 2.83, 2.83), ('m', [], '4H', 2.44, 2.25), ('m', [], '2H', 2.17, 2.02), ('m', [], '1H', 2.01, 1.73)] | 13 | 8 | 13 |
10.1039_c8cc03131b | O(C1CCCc2ccc(C)cc2C1=O)C(F)(F)F | 9 | 9 | [0.43633239 0.37421876 0.56005198 0.41757815] | [0.08726648 0.42812501 0.90801331 0.52031253] | 13C NMR | 176 MHz | CDCl3 | 199.4, 140.1, 137.0, 136.6, 133.8, 127.0, 126.4, 121.3 (q, J = 257.0 Hz), 80.5, 30.9, 29.2, 22.7, 20.3 | null | [(199.4, None, None), (140.1, None, None), (137.0, None, None), (136.6, None, None), (133.8, None, None), (127.0, None, None), (126.4, None, None), (121.3, 'q', 257.0), (80.5, None, None), (30.9, None, None), (29.2, None, None), (22.7, None, None), (20.3, None, None)] | 13 | 13 | 13 |
10.1039_c8cc03131b | c1(C(=O)C(C)OC(F)(F)F)ccccc1 | 9 | 9 | [0.46505304 0.54921876 0.53133138 0.58984379] | [0.0878188 0.59218751 0.90801331 0.65781256] | 1H NMR | 500 MHz | CDCl3 | 7.99-7.94 (m, 2H), 7.65-7.60 (m, 1H), 7.54-7.47 (m, 2H), 5.51 (q, J = 7.0 Hz, 1H), 1.65 (d, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 7.99, 7.94), ('m', [], '1H', 7.65, 7.6), ('m', [], '2H', 7.54, 7.47), ('q', ['7.0Hz'], '1H', 5.51, 5.51), ('d', ['7.0Hz'], '3H', 1.65, 1.65)] | 9 | 5 | 9 |
10.1039_c8cc03131b | c1(C(=O)C(C)OC(F)(F)F)ccccc1 | 9 | 9 | [0.46505304 0.54921876 0.53133138 0.58984379] | [0.0878188 0.59218751 0.90801331 0.65781256] | 13C NMR | 126 MHz | CDCl3 | 194.9, 134.0, 133.5, 128.9, 128.7, 121.4 (q, J = 256.6 Hz), 75.2 (q, J = 2.5 Hz), 18.6 | null | [(194.9, None, None), (134.0, None, None), (133.5, None, None), (128.9, None, None), (128.7, None, None), (121.4, 'q', 256.6), (75.2, 'q', 2.5), (18.6, None, None)] | 10 | 8 | 8 |
10.1039_c8cc03131b | O=C1c2ccccc2OCC1OC(F)(F)F | 9 | 9 | [0.44737878 0.69453129 0.54845325 0.73828132] | [0.08671416 0.74843751 0.90911788 0.82890628] | 1H NMR | 500 MHz | CDCl3 | 7.93 (dd, J = 7.8, 1.7 Hz, 1H), 7.55 (ddd, J = 8.6, 7.1, 1.7 Hz, 1H), 7.12-7.09 (m, 1H), 7.05-6.98 (m, 1H), 4.93 (dd, J = 9.8, 4.9 Hz, 1H), 4.64 (dd, J = 11.6, 4.9 Hz, 1H), 4.51 (dd, J = 11.8, 9.9 Hz, 1H) | null | [('dd', ['7.8Hz', '1.7Hz'], '1H', 7.93, 7.93), ('ddd', ['8.6Hz', '7.1Hz', '1.7Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 7.12, 7.09), ('m', [], '1H', 7.05, 6.98), ('dd', ['9.8Hz', '4.9Hz'], '1H', 4.93, 4.93), ('dd', ['11.6Hz', '4.9Hz'], '1H', 4.64, 4.64), ('dd', ['11.8Hz', '9.9Hz'], '1H', 4.51, 4.51)] | 7 | 6 | 7 |
10.1039_c8cc03131b | O=C1c2ccccc2OCC1OC(F)(F)F | 9 | 9 | [0.44737878 0.69453129 0.54845325 0.73828132] | [0.08671416 0.74843751 0.90911788 0.82890628] | 13C NMR | 126 MHz | CDCl3 | 185.4, 161.0, 136.9, 127.9, 122.4, 121.5 (q, J = 258.3 Hz), 119.4, 117.9, 72.4 (m), 68.6 | null | [(185.4, None, None), (161.0, None, None), (136.9, None, None), (127.9, None, None), (122.4, None, None), (121.5, 'q', 258.3), (119.4, None, None), (117.9, None, None), (72.4, None, None), (68.6, None, None)] | 10 | 10 | 10 |
10.1039_c8cc03131b | O(C1C(=O)N(C)c2ccccc21)C(F)(F)F | 10 | 10 | [0.45842517 0.09296876 0.5379592 0.14296876] | [0.0878188 0.15078126 0.91022256 0.22949221] | 1H NMR | 500 MHz | CDCl3 | 7.49-7.34 (m, 2H), 7.14 (td, J = 7.6, 0.9 Hz, 1H), 6.85 (d, J = 7.6 Hz, 1H), 5.41 (s, 1H), 3.21 (s, 3H) | null | [('m', [], '2H', 7.49, 7.34), ('td', ['7.6Hz', '0.9Hz'], '1H', 7.14, 7.14), ('d', ['7.6Hz'], '1H', 6.85, 6.85), ('s', [], '1H', 5.41, 5.41), ('s', [], '3H', 3.21, 3.21)] | 8 | 6 | 8 |
10.1039_c8cc03131b | O(C1C(=O)N(C)c2ccccc21)C(F)(F)F | 10 | 10 | [0.45842517 0.09296876 0.5379592 0.14296876] | [0.0878188 0.15078126 0.91022256 0.22949221] | 13C NMR | 126 MHz | CDCl3 | 170.0, 144.4, 131.3, 126.0 (m), 123.4, 122.1, 121.9 (q, J = 257.9 Hz), 108.8, 72.4 (q, J = 2.5 Hz), 26.5 | null | [(170.0, None, None), (144.4, None, None), (131.3, None, None), (126.0, None, None), (123.4, None, None), (122.1, None, None), (121.9, 'q', 257.9), (108.8, None, None), (72.4, 'q', 2.5), (26.5, None, None)] | 10 | 10 | 10 |
10.1039_c8cc03131b | CC(C)N1C(=O)C(OC(F)(F)F)c2c1cccc2 | 10 | 10 | [0.45897751 0.26328127 0.53740686 0.31406252] | [0.08726648 0.32187502 0.90911788 0.40195315] | 1H NMR | 300 MHz | CDCl3 | 7.47-7.32 (m, 2H), 7.10 (t, J = 7.6 Hz, 1H), 6.99 (d, J = 7.9 Hz, 1H), 5.35 (s, 1H), 4.59-4.49 (m, 1H), 1.52-1.46 (m, 6H) | null | [('m', [], '2H', 7.47, 7.32), ('t', ['7.6Hz'], '1H', 7.1, 7.1), ('d', ['7.9Hz'], '1H', 6.99, 6.99), ('s', [], '1H', 5.35, 5.35), ('m', [], '1H', 4.59, 4.49), ('m', [], '6H', 1.52, 1.46)] | 12 | 7 | 12 |
10.1039_c8cc03131b | CC(C)N1C(=O)C(OC(F)(F)F)c2c1cccc2 | 10 | 10 | [0.45897751 0.26328127 0.53740686 0.31406252] | [0.08726648 0.32187502 0.90911788 0.40195315] | 13C NMR | 75 MHz | CDCl3 | 169.6, 143.2, 130.9, 126.1, 122.8, 122.4, 121.9 (q, J = 256.3 Hz), 110.2, 72.5 (q, J = 2.8 Hz), 44.5, 19.1, 19.0 | null | [(169.6, None, None), (143.2, None, None), (130.9, None, None), (126.1, None, None), (122.8, None, None), (122.4, None, None), (121.9, 'q', 256.3), (110.2, None, None), (72.5, 'q', 2.8), (44.5, None, None), (19.1, None, None), (19.0, None, None)] | 12 | 11 | 12 |
10.1039_c8cc03131b | O(C1CCc2ccccc2C1=O)C(F)F | 10 | 10 | [0.44296026 0.5730469 0.55342416 0.61445317] | [0.08726648 0.62578128 0.90801331 0.71953128] | 1H NMR | 300 MHz | CDCl3 | 8.05 (d, J = 7.6 Hz, 1H), 7.60-7.46 (m, 1H), 7.42-7.26 (m, 2H), 6.59 (dd, J = 77.4, 73.6 Hz, 1H), 4.80 (dd, J = 12.2, 4.8 Hz, 1H), 3.19-3.09 (m, 2H), 2.55-2.44 (m, 1H), 2.41-2.26 (m, 1H) | null | [('d', ['7.6Hz'], '1H', 8.05, 8.05), ('m', [], '1H', 7.6, 7.46), ('m', [], '2H', 7.42, 7.26), ('dd', ['77.4Hz', '73.6Hz'], '1H', 6.59, 6.59), ('dd', ['12.2Hz', '4.8Hz'], '1H', 4.8, 4.8), ('m', [], '2H', 3.19, 3.09), ('m', [], '1H', 2.55, 2.44), ('m', [], '1H', 2.41, 2.26)] | 10 | 8 | 10 |
10.1039_c8cc03131b | O(C1CCc2ccccc2C1=O)C(F)F | 10 | 10 | [0.44296026 0.5730469 0.55342416 0.61445317] | [0.08726648 0.62578128 0.90801331 0.71953128] | 13C NMR | 75 MHz | CDCl3 | 193.4, 143.0, 134.1, 131.3, 128.6, 127.8, 127.0, 116.2 (dd, J = 262.2, 258.7 Hz), 75.2 (t, J = 3.4 Hz), 30.4, 27.4 | null | [(193.4, None, None), (143.0, None, None), (134.1, None, None), (131.3, None, None), (128.6, None, None), (127.8, None, None), (127.0, None, None), (116.2, 'dd', [262.2, 258.7]), (75.2, 't', 3.4), (30.4, None, None), (27.4, None, None)] | 11 | 11 | 11 |
10.1039_c8cc03131b | O(C1CCc2ccccc2C1=O)C | 10 | 11 | [0.44848346 0.86484381 0.54679634 0.90546879] | [0.08726648 0.08579102 0.90801331 0.15332031] | 1H NMR | 300 MHz | CDCl3 | 8.08-7.98 (m, 1H), 7.49 (t, J = 7.5 Hz, 1H), 7.32 (t, J = 7.5 Hz, 1H), 7.26-7.20 (m, 1H), 3.96 (dd, J = 10.9, 4.4 Hz, 1H), 3.58 (s, 3H), 3.20-2.97 (m, 2H), 2.46-2.34 (m, 1H), 2.28-2.12 (m, 1H) | null | [('m', [], '1H', 8.08, 7.98), ('t', ['7.5Hz'], '1H', 7.49, 7.49), ('t', ['7.5Hz'], '1H', 7.32, 7.32), ('m', [], '1H', 7.26, 7.2), ('dd', ['10.9Hz', '4.4Hz'], '1H', 3.96, 3.96), ('s', [], '3H', 3.58, 3.58), ('m', [], '2H', 3.2, 2.97), ('m', [], '1H', 2.46, 2.34), ('m', [], '1H', 2.28, 2.12)] | 12 | 8 | 12 |
10.1039_c8cc03131b | O(C1CCc2ccccc2C1=O)C | 10 | 11 | [0.44848346 0.86484381 0.54679634 0.90546879] | [0.08726648 0.08579102 0.90801331 0.15332031] | 13C NMR | 126 MHz | CDCl3 | 196.6, 143.4, 133.5, 131.8, 128.5, 127.6, 126.7, 81.6, 58.2, 29.4, 27.2 | null | [(196.6, None, None), (143.4, None, None), (133.5, None, None), (131.8, None, None), (128.5, None, None), (127.6, None, None), (126.7, None, None), (81.6, None, None), (58.2, None, None), (29.4, None, None), (27.2, None, None)] | 11 | 11 | 11 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2C1)C(F)(F)F | 11 | 11 | [0.43467547 0.29296877 0.56226124 0.34453128] | [0.08726648 0.3511719 0.90911788 0.41757815] | 1H NMR | 300 MHz | CDCl3 | 7.42-7.21 (m, 4H), 6.12-5.89 (m, 1H), 5.57-5.29 (m, 2H), 4.87-4.72 (m, 2H), 3.62 (s, 2H) | null | [('m', [], '4H', 7.42, 7.21), ('m', [], '1H', 6.12, 5.89), ('m', [], '2H', 5.57, 5.29), ('m', [], '2H', 4.87, 4.72), ('s', [], '2H', 3.62, 3.62)] | 11 | 8 | 11 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2C1)C(F)(F)F | 11 | 11 | [0.43467547 0.29296877 0.56226124 0.34453128] | [0.08726648 0.3511719 0.90911788 0.41757815] | 13C NMR | 176 MHz | CDCl3 | 151.4, 137.5, 136.0, 135.4, 134.1, 130.7, 127.1, 126.3, 124.0, 120.4 (q, J = 259.9 Hz), 119.8, 118.5, 69.8, 33.9 | null | [(151.4, None, None), (137.5, None, None), (136.0, None, None), (135.4, None, None), (134.1, None, None), (130.7, None, None), (127.1, None, None), (126.3, None, None), (124.0, None, None), (120.4, 'q', 259.9), (119.8, None, None), (118.5, None, None), (69.8, None, None), (33.9, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(C)ccc2C1)C(F)(F)F | 11 | 11 | [0.42197211 0.44921879 0.57441231 0.50078128] | [0.08726648 0.50937502 0.90801331 0.58906254] | 1H NMR | 500 MHz | CDCl3 | 7.24 (d, J = 8.2 Hz, 1H), 7.10-7.05 (m, 2H), 6.06-5.96 (m, 1H), 5.46 (dd, J = 17.2, 1.4 Hz, 1H), 5.36 (dd, J = 10.5, 1.1 Hz, 1H), 4.78 (dt, J = 5.9, 1.3 Hz, 2H), 3.57 (s, 2H), 2.38 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 7.24, 7.24), ('m', [], '2H', 7.1, 7.05), ('m', [], '1H', 6.06, 5.96), ('dd', ['17.2Hz', '1.4Hz'], '1H', 5.46, 5.46), ('dd', ['10.5Hz', '1.1Hz'], '1H', 5.36, 5.36), ('dt', ['5.9Hz', '1.3Hz'], '2H', 4.78, 4.78), ('s', [], '2H', 3.57, 3.57), ('s', [], '3H', 2.38, 2.38)] | 13 | 8 | 13 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(C)ccc2C1)C(F)(F)F | 11 | 11 | [0.42197211 0.44921879 0.57441231 0.50078128] | [0.08726648 0.50937502 0.90801331 0.58906254] | 13C NMR | 126 MHz | CDCl3 | 151.4, 137.7 (q, J = 1.7 Hz), 136.9, 136.0, 135.3, 131.1, 130.7, 127.1, 123.8, 120.3 (q, J = 260.4 Hz), 119.8, 119.1, 69.8, 33.5, 21.5 | null | [(151.4, None, None), (137.7, 'q', 1.7), (136.9, None, None), (136.0, None, None), (135.3, None, None), (131.1, None, None), (130.7, None, None), (127.1, None, None), (123.8, None, None), (120.3, 'q', 260.4), (119.8, None, None), (119.1, None, None), (69.8, None, None), (33.5, None, None), (21.5, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(OC)ccc2C1)C(F)(F)F | 11 | 11 | [0.41700123 0.62109375 0.57938316 0.67265628] | [0.08726648 0.67968757 0.90856554 0.76015626] | 1H NMR | 300 MHz | CDCl3 | 7.27-7.20 (m, 1H), 6.86-6.74 (m, 2H), 6.12-5.91 (m, 1H), 5.46 (dd, J = 17.2, 1.3 Hz, 1H), 5.37 (dd, J = 10.6, 1.2 Hz, 1H), 4.79 (dt, J = 5.9, 1.2 Hz, 2H), 3.82 (s, 3H), 3.56 (s, 2H) | null | [('m', [], '1H', 7.27, 7.2), ('m', [], '2H', 6.86, 6.74), ('m', [], '1H', 6.12, 5.91), ('dd', ['17.2Hz', '1.3Hz'], '1H', 5.46, 5.46), ('dd', ['10.6Hz', '1.2Hz'], '1H', 5.37, 5.37), ('dt', ['5.9Hz', '1.2Hz'], '2H', 4.79, 4.79), ('s', [], '3H', 3.82, 3.82), ('s', [], '2H', 3.56, 3.56)] | 13 | 8 | 13 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(OC)ccc2C1)C(F)(F)F | 11 | 11 | [0.41700123 0.62109375 0.57938316 0.67265628] | [0.08726648 0.67968757 0.90856554 0.76015626] | 13C NMR | 176 MHz | CDCl3 | 159.3, 151.3, 138.5 (m), 137.3, 135.2, 130.7, 126.0, 124.8, 120.3 (q, J = 259.9 Hz), 119.8, 112.3, 104.3, 69.8, 55.5, 33.2 | null | [(159.3, None, None), (151.3, None, None), (138.5, None, None), (137.3, None, None), (135.2, None, None), (130.7, None, None), (126.0, None, None), (124.8, None, None), (120.3, 'q', 259.9), (119.8, None, None), (112.3, None, None), (104.3, None, None), (69.8, None, None), (55.5, None, None), (33.2, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccc(C)cc2C1)C(F)(F)F | 11 | 11 | [0.42362906 0.78984378 0.57441231 0.84609376] | [0.0878188 0.85156257 0.90856554 0.90468751] | 1H NMR | 300 MHz | CDCl3 | 7.19 (s, 1H), 7.14 (s, 2H), 6.00 (ddt, J = 16.9, 11.0, 5.7 Hz, 1H), 5.51-5.26 (m, 2H), 4.77 (d, J = 5.9 Hz, 2H), 3.57 (s, 2H), 2.38 (s, 3H) | null | [('s', [], '1H', 7.19, 7.19), ('s', [], '2H', 7.14, 7.14), ('ddt', ['16.9Hz', '11.0Hz', '5.7Hz'], '1H', 6.0, 6.0), ('m', [], '2H', 5.51, 5.26), ('d', ['5.9Hz'], '2H', 4.77, 4.77), ('s', [], '2H', 3.57, 3.57), ('s', [], '3H', 2.38, 2.38)] | 13 | 8 | 13 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccc(C)cc2C1)C(F)(F)F | 11 | 11 | [0.42362906 0.78984378 0.57441231 0.84609376] | [0.0878188 0.85156257 0.90856554 0.90468751] | 13C NMR | 75 MHz | CDCl3 | 151.3, 136.5 (q, J = 1.8 Hz), 136.3, 135.6, 134.3, 133.2, 130.7, 127.7, 124.9, 120.4 (q, J = 258.3 Hz), 119.7, 118.2, 69.7, 33.7, 21.5 | null | [(151.3, None, None), (136.5, 'q', 1.8), (136.3, None, None), (135.6, None, None), (134.3, None, None), (133.2, None, None), (130.7, None, None), (127.7, None, None), (124.9, None, None), (120.4, 'q', 258.3), (119.7, None, None), (118.2, None, None), (69.7, None, None), (33.7, None, None), (21.5, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | FC(F)(F)OC1=C(OC(=O)OCC=C)c2ccc(Cl)cc2C1 | 12 | 12 | [0.42252443 0.14345704 0.57385997 0.19931641] | [0.08726648 0.20429688 0.90801331 0.28398439] | 1H NMR | 300 MHz | CDCl3 | 7.60-7.41 (m, 1H), 7.37-7.28 (m, 1H), 7.21-7.06 (m, 1H), 6.09-5.91 (m, 1H), 5.50-5.32 (m, 2H), 4.78 (d, J = 5.9 Hz, 2H), 3.61 (s, 2H) | null | [('m', [], '1H', 7.6, 7.41), ('m', [], '1H', 7.37, 7.28), ('m', [], '1H', 7.21, 7.06), ('m', [], '1H', 6.09, 5.91), ('m', [], '2H', 5.5, 5.32), ('d', ['5.9Hz'], '2H', 4.78, 4.78), ('s', [], '2H', 3.61, 3.61)] | 10 | 7 | 10 |
10.1039_c8cc03131b | FC(F)(F)OC1=C(OC(=O)OCC=C)c2ccc(Cl)cc2C1 | 12 | 12 | [0.42252443 0.14345704 0.57385997 0.19931641] | [0.08726648 0.20429688 0.90801331 0.28398439] | 13C NMR | 176 MHz | CDCl3 | 151.2, 137.5, 135.6, 135.0, 134.6, 132.4, 130.6, 127.4, 124.6, 120.3 (q, J = 260.5 Hz), 120.0, 119.6, 69.9, 33.7 | null | [(151.2, None, None), (137.5, None, None), (135.6, None, None), (135.0, None, None), (134.6, None, None), (132.4, None, None), (130.6, None, None), (127.4, None, None), (124.6, None, None), (120.3, 'q', 260.5), (120.0, None, None), (119.6, None, None), (69.9, None, None), (33.7, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccc(Br)cc2C1)C(F)(F)F | 12 | 12 | [0.42362906 0.3152344 0.5749646 0.3699219 ] | [0.08726648 0.37441408 0.90911788 0.45546876] | 1H NMR | 300 MHz | CDCl3 | 7.59-7.41 (m, 2H), 7.12 (d, J = 8.2 Hz, 1H), 6.12-5.88 (m, 1H), 5.53-5.31 (m, 2H), 4.78 (dd, J = 5.9, 0.9 Hz, 2H), 3.61 (s, 2H) | null | [('m', [], '2H', 7.59, 7.41), ('d', ['8.2Hz'], '1H', 7.12, 7.12), ('m', [], '1H', 6.12, 5.88), ('m', [], '2H', 5.53, 5.31), ('dd', ['5.9Hz', '0.9Hz'], '2H', 4.78, 4.78), ('s', [], '2H', 3.61, 3.61)] | 10 | 7 | 10 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccc(Br)cc2C1)C(F)(F)F | 12 | 12 | [0.42362906 0.3152344 0.5749646 0.3699219 ] | [0.08726648 0.37441408 0.90911788 0.45546876] | 13C NMR | 176 MHz | CDCl3 | 151.2, 137.5 (m), 135.9, 135.1, 135.0, 130.6, 130.3, 127.4, 120.3 (q, J = 260.5 Hz), 120.2, 120.0, 119.9, 70.0, 33.7 | null | [(151.2, None, None), (137.5, None, None), (135.9, None, None), (135.1, None, None), (135.0, None, None), (130.6, None, None), (130.3, None, None), (127.4, None, None), (120.3, 'q', 260.5), (120.2, None, None), (120.0, None, None), (119.9, None, None), (70.0, None, None), (33.7, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(Br)ccc2C1)C(F)(F)F | 12 | 12 | [0.42307674 0.4871094 0.57441231 0.53945314] | [0.08726648 0.54687504 0.9135365 0.625 ] | 1H NMR | 300 MHz | CDCl3 | 7.44-7.35 (m, 2H), 7.23 (d, J = 8.5 Hz, 1H), 6.11-5.91 (m, 1H), 5.51-5.35 (m, 2H), 4.79 (d, J = 5.9 Hz, 2H), 3.58 (s, 2H) | null | [('m', [], '2H', 7.44, 7.35), ('d', ['8.5Hz'], '1H', 7.23, 7.23), ('m', [], '1H', 6.11, 5.91), ('m', [], '2H', 5.51, 5.35), ('d', ['5.9Hz'], '2H', 4.79, 4.79), ('s', [], '2H', 3.58, 3.58)] | 10 | 7 | 10 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(Br)ccc2C1)C(F)(F)F | 12 | 12 | [0.42307674 0.4871094 0.57441231 0.53945314] | [0.08726648 0.54687504 0.9135365 0.625 ] | 13C NMR | 176 MHz | CDCl3 | 151.2, 138.6 (m), 138.1, 134.3, 132.7, 130.6, 129.3, 125.5, 121.8, 121.2, 120.3 (q, J = 260.5 Hz), 120.1, 70.0, 33.6 | null | [(151.2, None, None), (138.6, None, None), (138.1, None, None), (134.3, None, None), (132.7, None, None), (130.6, None, None), (129.3, None, None), (125.5, None, None), (121.8, None, None), (121.2, None, None), (120.3, 'q', 260.5), (120.1, None, None), (70.0, None, None), (33.6, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccc(F)cc2C1)C(F)(F)F | 12 | 12 | [0.42528602 0.65703128 0.57109837 0.71171878] | [0.08726648 0.71718751 0.90911788 0.81015631] | 1H NMR | 500 MHz | CDCl3 | 7.19 (dd, J = 8.4, 5.0 Hz, 1H), 7.15-7.07 (m, 1H), 7.07-6.98 (m, 1H), 6.00 (ddt, J = 17.0, 10.8, 5.8 Hz, 1H), 5.45 (dd, J = 17.2, 1.4 Hz, 1H), 5.37 (dd, J = 10.5, 1.1 Hz, 1H), 4.78 (dt, J = 5.9, 1.3 Hz, 2H), 3.61 (s, 2H) | null | [('dd', ['8.4Hz', '5.0Hz'], '1H', 7.19, 7.19), ('m', [], '1H', 7.15, 7.07), ('m', [], '1H', 7.07, 6.98), ('ddt', ['17.0Hz', '10.8Hz', '5.8Hz'], '1H', 6.0, 6.0), ('dd', ['17.2Hz', '1.4Hz'], '1H', 5.45, 5.45), ('dd', ['10.5Hz', '1.1Hz'], '1H', 5.37, 5.37), ('dt', ['5.9Hz', '1.3Hz'], '2H', 4.78, 4.78), ('s', [], '2H', 3.6... | 10 | 7 | 10 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccc(F)cc2C1)C(F)(F)F | 12 | 12 | [0.42528602 0.65703128 0.57109837 0.71171878] | [0.08726648 0.71718751 0.90911788 0.81015631] | 13C NMR | 126 MHz | CDCl3 | 162.0 (d, J = 245.2 Hz), 151.3, 136.7 (quin, J = 1.8 Hz), 136.1 (d, J = 9.1 Hz), 135.0, 131.9 (d, J = 1.8 Hz), 130.6, 120.3 (q, J = 261.2 Hz), 120.0, 119.7 (d, J = 8.2 Hz), 114.2 (d, J = 23.6 Hz), 112.1 (d, J = 24.5 Hz), 69.9, 33.9 | null | [(162.0, 'd', 245.2), (151.3, None, None), (136.7, 'quin', 1.8), (136.1, 'd', 9.1), (135.0, None, None), (131.9, 'd', 1.8), (130.6, None, None), (120.3, 'q', 261.2), (120.0, None, None), (119.7, 'd', 8.2), (114.2, 'd', 23.6), (112.1, 'd', 24.5), (69.9, None, None), (33.9, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2CC1)C(F)(F)F | 12 | 13 | [0.4385417 0.83984382 0.55729039 0.89765629] | [0.08726648 0.08603516 0.90801331 0.16669923] | 1H NMR | 500 MHz | CDCl3 | 7.26-7.18 (m, 3H), 7.18-7.12 (m, 1H), 5.98 (ddt, J = 17.3, 10.5, 5.8 Hz, 1H), 5.43 (dq, J = 17.1, 1.4 Hz, 1H), 5.33 (dq, J = 10.6, 1.1 Hz, 1H), 4.74 (dt, J = 5.8, 1.4 Hz, 2H), 3.08-3.01 (m, 2H), 2.79-2.70 (m, 2H) | null | [('m', [], '3H', 7.26, 7.18), ('m', [], '1H', 7.18, 7.12), ('ddt', ['17.3Hz', '10.5Hz', '5.8Hz'], '1H', 5.98, 5.98), ('dq', ['17.1Hz', '1.4Hz'], '1H', 5.43, 5.43), ('dq', ['10.6Hz', '1.1Hz'], '1H', 5.33, 5.33), ('dt', ['5.8Hz', '1.4Hz'], '2H', 4.74, 4.74), ('m', [], '2H', 3.08, 3.01), ('m', [], '2H', 2.79, 2.7)] | 13 | 9 | 13 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2CC1)C(F)(F)F | 12 | 13 | [0.4385417 0.83984382 0.55729039 0.89765629] | [0.08726648 0.08603516 0.90801331 0.16669923] | 13C NMR | 126 MHz | CDCl3 | 152.0, 136.7, 136.1, 133.6, 130.9, 129.1, 128.5, 127.4, 126.8, 121.4, 120.5 (q, J = 260.4 Hz), 119.5, 69.5, 27.7, 24.9 | null | [(152.0, None, None), (136.7, None, None), (136.1, None, None), (133.6, None, None), (130.9, None, None), (129.1, None, None), (128.5, None, None), (127.4, None, None), (126.8, None, None), (121.4, None, None), (120.5, 'q', 260.4), (119.5, None, None), (69.5, None, None), (27.7, None, None), (24.9, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccc(OC)cc2CC1)C(F)(F)F | 13 | 13 | [0.42141977 0.20390626 0.57551694 0.26640626] | [0.08726648 0.27890627 0.90801331 0.35859376] | 1H NMR | 700 MHz | CDCl3 | 7.14 (d, J = 8.4 Hz, 1H), 6.75-6.70 (m, 2H), 6.03-5.92 (m, 1H), 5.45-5.38 (m, 1H), 5.36-5.31 (m, 1H), 4.74-4.72 (m, 2H), 3.80 (s, 3H), 3.01 (t, J = 8.2 Hz, 2H), 2.72 (t, J = 8.2 Hz, 2H) | null | [('d', ['8.4Hz'], '1H', 7.14, 7.14), ('m', [], '2H', 6.75, 6.7), ('m', [], '1H', 6.03, 5.92), ('m', [], '1H', 5.45, 5.38), ('m', [], '1H', 5.36, 5.31), ('m', [], '2H', 4.74, 4.72), ('s', [], '3H', 3.8, 3.8), ('t', ['8.2Hz'], '2H', 3.01, 3.01), ('t', ['8.2Hz'], '2H', 2.72, 2.72)] | 15 | 9 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccc(OC)cc2CC1)C(F)(F)F | 13 | 13 | [0.42141977 0.20390626 0.57551694 0.26640626] | [0.08726648 0.27890627 0.90801331 0.35859376] | 13C NMR | 176 MHz | CDCl3 | 159.9, 152.0, 136.3, 135.7, 134.4, 130.9, 122.8, 121.8, 120.6 (q, J = 259.9 Hz), 119.3, 114.0, 111.4, 69.4, 55.3, 28.1, 25.0 | null | [(159.9, None, None), (152.0, None, None), (136.3, None, None), (135.7, None, None), (134.4, None, None), (130.9, None, None), (122.8, None, None), (121.8, None, None), (120.6, 'q', 259.9), (119.3, None, None), (114.0, None, None), (111.4, None, None), (69.4, None, None), (55.3, None, None), (28.1, None, None), (25.0, ... | 16 | 16 | 16 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(OC)ccc2CC1)C(F)(F)F | 13 | 13 | [0.42086746 0.38828127 0.57551694 0.44609378] | [0.08726648 0.45000003 0.90911788 0.52968751] | 1H NMR | 300 MHz | CDCl3 | 7.07 (d, J = 8.2 Hz, 1H), 6.81-6.71 (m, 2H), 6.09-5.87 (m, 1H), 5.47-5.31 (m, 2H), 4.75 (dd, J = 5.6, 1.2 Hz, 2H), 3.79 (s, 3H), 2.98 (t, J = 8.2 Hz, 2H), 2.72 (t, J = 8.1 Hz, 2H) | null | [('d', ['8.2Hz'], '1H', 7.07, 7.07), ('m', [], '2H', 6.81, 6.71), ('m', [], '1H', 6.09, 5.87), ('m', [], '2H', 5.47, 5.31), ('dd', ['5.6Hz', '1.2Hz'], '2H', 4.75, 4.75), ('s', [], '3H', 3.79, 3.79), ('t', ['8.2Hz'], '2H', 2.98, 2.98), ('t', ['8.1Hz'], '2H', 2.72, 2.72)] | 15 | 9 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(OC)ccc2CC1)C(F)(F)F | 13 | 13 | [0.42086746 0.38828127 0.57551694 0.44609378] | [0.08726648 0.45000003 0.90911788 0.52968751] | 13C NMR | 176 MHz | CDCl3 | 158.7, 151.9, 137.3, 136.0, 130.9, 130.3, 128.4, 125.7, 120.5 (q, J = 259.3 Hz), 119.4, 113.3, 107.8, 69.5, 55.4, 26.8, 25.3 | null | [(158.7, None, None), (151.9, None, None), (137.3, None, None), (136.0, None, None), (130.9, None, None), (130.3, None, None), (128.4, None, None), (125.7, None, None), (120.5, 'q', 259.3), (119.4, None, None), (113.3, None, None), (107.8, None, None), (69.5, None, None), (55.4, None, None), (26.8, None, None), (25.3, ... | 16 | 16 | 16 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(Cl)ccc2CC1)C(F)(F)F | 13 | 13 | [0.42473371 0.55937503 0.56888912 0.6171875 ] | [0.08616185 0.62031254 0.90801331 0.71406254] | 1H NMR | 500 MHz | CDCl3 | 7.23-7.13 (m, 2H), 7.08 (d, J = 7.9 Hz, 1H), 6.06-5.93 (m, 1H), 5.44 (dq, J = 17.2, 1.3 Hz, 1H), 5.35 (dd, J = 10.5, 1.1 Hz, 1H), 4.76 (dt, J = 5.8, 1.2 Hz, 2H), 3.01 (t, J = 8.2 Hz, 2H), 2.74 (t, J = 8.2 Hz, 2H) | null | [('m', [], '2H', 7.23, 7.13), ('d', ['7.9Hz'], '1H', 7.08, 7.08), ('m', [], '1H', 6.06, 5.93), ('dq', ['17.2Hz', '1.3Hz'], '1H', 5.44, 5.44), ('dd', ['10.5Hz', '1.1Hz'], '1H', 5.35, 5.35), ('dt', ['5.8Hz', '1.2Hz'], '2H', 4.76, 4.76), ('t', ['8.2Hz'], '2H', 3.01, 3.01), ('t', ['8.2Hz'], '2H', 2.74, 2.74)] | 12 | 8 | 12 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(Cl)ccc2CC1)C(F)(F)F | 13 | 13 | [0.42473371 0.55937503 0.56888912 0.6171875 ] | [0.08616185 0.62031254 0.90801331 0.71406254] | 13C NMR | 126 MHz | CDCl3 | 151.8, 137.8, 135.1, 132.9, 131.9, 130.9, 130.7, 128.7, 128.3, 121.6, 120.4 (q, J = 260.8 Hz), 119.7, 69.7, 27.1, 24.8 (d, J = 1.8 Hz) | null | [(151.8, None, None), (137.8, None, None), (135.1, None, None), (132.9, None, None), (131.9, None, None), (130.9, None, None), (130.7, None, None), (128.7, None, None), (128.3, None, None), (121.6, None, None), (120.4, 'q', 260.8), (119.7, None, None), (69.7, None, None), (27.1, None, None), (24.8, 'd', 1.8)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(Br)ccc2CC1)C(F)(F)F | 13 | 13 | [0.42528602 0.74375006 0.56999374 0.80156253] | [0.08726648 0.80625006 0.90801331 0.90000006] | 1H NMR | 500 MHz | CDCl3 | 7.38-7.29 (m, 2H), 7.06-6.99 (m, 1H), 5.99 (ddt, J = 17.1, 10.4, 5.8 Hz, 1H), 5.44 (dq, J = 17.1, 1.4 Hz, 1H), 5.36 (dq, J = 10.5, 1.1 Hz, 1H), 4.76 (dt, J = 5.8, 1.4 Hz, 2H), 2.99 (t, J = 8.2 Hz, 2H), 2.74 (t, J = 8.2 Hz, 2H) | null | [('m', [], '2H', 7.38, 7.29), ('m', [], '1H', 7.06, 6.99), ('ddt', ['17.1Hz', '10.4Hz', '5.8Hz'], '1H', 5.99, 5.99), ('dq', ['17.1Hz', '1.4Hz'], '1H', 5.44, 5.44), ('dq', ['10.5Hz', '1.1Hz'], '1H', 5.36, 5.36), ('dt', ['5.8Hz', '1.4Hz'], '2H', 4.76, 4.76), ('t', ['8.2Hz'], '2H', 2.99, 2.99), ('t', ['8.2Hz'], '2H', 2.74... | 12 | 8 | 12 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(Br)ccc2CC1)C(F)(F)F | 13 | 13 | [0.42528602 0.74375006 0.56999374 0.80156253] | [0.08726648 0.80625006 0.90801331 0.90000006] | 13C NMR | 126 MHz | CDCl3 | 151.8, 137.7, 135.0, 132.4, 131.2, 131.2, 130.7, 129.0, 124.5, 120.7, 120.4 (q, J = 260.8 Hz), 119.7, 69.7, 27.2, 24.7 | null | [(151.8, None, None), (137.7, None, None), (135.0, None, None), (132.4, None, None), (131.2, None, None), (131.2, None, None), (130.7, None, None), (129.0, None, None), (124.5, None, None), (120.7, None, None), (120.4, 'q', 260.8), (119.7, None, None), (69.7, None, None), (27.2, None, None), (24.7, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(F)ccc2CC1)C(F)(F)F | 14 | 14 | [0.42915225 0.32109378 0.56778444 0.37929689] | [0.0878188 0.38398438 0.90911788 0.4761719 ] | 1H NMR | 300 MHz | CDCl3 | 7.10 (dd, J = 8.1, 5.4 Hz, 1H), 6.99-6.84 (m, 2H), 6.09-5.89 (m, 1H), 5.48-5.32 (m, 2H), 4.77-4.73 (m, 2H), 3.01 (t, J = 8.1 Hz, 2H), 2.74 (t, J = 8.2 Hz, 2H) | null | [('dd', ['8.1Hz', '5.4Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 6.99, 6.84), ('m', [], '1H', 6.09, 5.89), ('m', [], '2H', 5.48, 5.32), ('m', [], '2H', 4.77, 4.73), ('t', ['8.1Hz'], '2H', 3.01, 3.01), ('t', ['8.2Hz'], '2H', 2.74, 2.74)] | 12 | 8 | 12 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(F)ccc2CC1)C(F)(F)F | 14 | 14 | [0.42915225 0.32109378 0.56778444 0.37929689] | [0.0878188 0.38398438 0.90911788 0.4761719 ] | 13C NMR | 176 MHz | CDCl3 | 162.0 (d, J = 244.3 Hz), 151.9, 137.9 (d, J = 1.7 Hz), 135.3 (d, J = 1.7 Hz), 131.2 (d, J = 8.4 Hz), 130.8, 129.1 (d, J = 3.4 Hz), 128.8 (d, J = 8.4 Hz), 120.4 (q, J = 259.9 Hz), 119.6, 114.8 (d, J = 21.8 Hz), 109.0 (d, J = 25.1 Hz), 69.7, 26.9, 25.0 | null | [(162.0, 'd', 244.3), (151.9, None, None), (137.9, 'd', 1.7), (135.3, 'd', 1.7), (131.2, 'd', 8.4), (130.8, None, None), (129.1, 'd', 3.4), (128.8, 'd', 8.4), (120.4, 'q', 259.9), (119.6, None, None), (114.8, 'd', 21.8), (109.0, 'd', 25.1), (69.7, None, None), (26.9, None, None), (25.0, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc([N+](=O)[O-])ccc2CC1)C(F)(F)F | 14 | 14 | [0.42086746 0.50546877 0.57551694 0.56328128] | [0.08671416 0.56718753 0.90856554 0.6484375 ] | 1H NMR | 500 MHz | CDCl3 | 8.15-8.01 (m, 2H), 7.33 (d, J = 7.9 Hz, 1H), 6.07-5.94 (m, 1H), 5.52-5.42 (m, 1H), 5.42-5.33 (m, 1H), 4.80-4.76 (m, 2H), 3.17 (t, J = 8.1 Hz, 2H), 2.83 (t, J = 8.1 Hz, 2H) | null | [('m', [], '2H', 8.15, 8.01), ('d', ['7.9Hz'], '1H', 7.33, 7.33), ('m', [], '1H', 6.07, 5.94), ('m', [], '1H', 5.52, 5.42), ('m', [], '1H', 5.42, 5.33), ('m', [], '2H', 4.8, 4.76), ('t', ['8.1Hz'], '2H', 3.17, 3.17), ('t', ['8.1Hz'], '2H', 2.83, 2.83)] | 12 | 8 | 12 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc([N+](=O)[O-])ccc2CC1)C(F)(F)F | 14 | 14 | [0.42086746 0.50546877 0.57551694 0.56328128] | [0.08671416 0.56718753 0.90856554 0.6484375 ] | 13C NMR | 126 MHz | CDCl3 | 151.7, 147.4, 140.7, 138.6 (d, J = 1.8 Hz), 134.6, 131.0, 130.5, 128.4, 123.4, 120.3 (q, J = 261.2 Hz), 119.9, 116.5, 69.9, 27.7, 24.3 | null | [(151.7, None, None), (147.4, None, None), (140.7, None, None), (138.6, 'd', 1.8), (134.6, None, None), (131.0, None, None), (130.5, None, None), (128.4, None, None), (123.4, None, None), (120.3, 'q', 261.2), (119.9, None, None), (116.5, None, None), (69.9, None, None), (27.7, None, None), (24.3, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2CCC1)C(F)(F)F | 14 | 14 | [0.44351255 0.68515631 0.55287182 0.74765631] | [0.08726648 0.7605469 0.90911788 0.85156257] | 1H NMR | 500 MHz | CDCl3 | 7.45-7.39 (m, 1H), 7.30-7.26 (m, 2H), 7.25-7.20 (m, 1H), 5.98-5.84 (m, 1H), 5.36 (dq, J = 17.2, 1.4 Hz, 1H), 5.28 (dq, J = 10.4, 1.2 Hz, 1H), 4.65 (dt, J = 5.8, 1.4 Hz, 2H), 2.85-2.82 (m, 2H), 2.37 (t, J = 7.2 Hz, 2H), 2.26-2.20 (m, 2H) | null | [('m', [], '1H', 7.45, 7.39), ('m', [], '2H', 7.3, 7.26), ('m', [], '1H', 7.25, 7.2), ('m', [], '1H', 5.98, 5.84), ('dq', ['17.2Hz', '1.4Hz'], '1H', 5.36, 5.36), ('dq', ['10.4Hz', '1.2Hz'], '1H', 5.28, 5.28), ('dt', ['5.8Hz', '1.4Hz'], '2H', 4.65, 4.65), ('m', [], '2H', 2.85, 2.82), ('t', ['7.2Hz'], '2H', 2.37, 2.37), ... | 15 | 10 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2CCC1)C(F)(F)F | 14 | 14 | [0.44351255 0.68515631 0.55287182 0.74765631] | [0.08726648 0.7605469 0.90911788 0.85156257] | 13C NMR | 126 MHz | CDCl3 | 152.4, 141.1, 139.4, 138.1, 132.0, 130.9, 129.3, 129.2, 126.5, 126.2, 120.5 (q, J = 259.1 Hz), 119.2, 69.3, 32.3, 32.1, 27.9 | null | [(152.4, None, None), (141.1, None, None), (139.4, None, None), (138.1, None, None), (132.0, None, None), (130.9, None, None), (129.3, None, None), (129.2, None, None), (126.5, None, None), (126.2, None, None), (120.5, 'q', 259.1), (119.2, None, None), (69.3, None, None), (32.3, None, None), (32.1, None, None), (27.9, ... | 16 | 16 | 16 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(C)ccc2CCC1)C(F)(F)F | 15 | 15 | [0.43191387 0.09707032 0.56447055 0.15996095] | [0.08726648 0.17158204 0.90911788 0.25195314] | 1H NMR | 700 MHz | CDCl3 | 7.26-7.24 (m, 1H), 7.18-7.14 (m, 2H), 5.96-5.87 (m, 1H), 5.38-5.32 (m, 1H), 5.31-5.25 (m, 1H), 4.65-4.63 (m, 2H), 2.84 (t, J = 6.4 Hz, 2H), 2.37 (s, 3H), 2.28-2.22 (m, 4H) | null | [('m', [], '1H', 7.26, 7.24), ('m', [], '2H', 7.18, 7.14), ('m', [], '1H', 5.96, 5.87), ('m', [], '1H', 5.38, 5.32), ('m', [], '1H', 5.31, 5.25), ('m', [], '2H', 4.65, 4.63), ('t', ['6.4Hz'], '2H', 2.84, 2.84), ('s', [], '3H', 2.37, 2.37), ('m', [], '4H', 2.28, 2.22)] | 17 | 10 | 17 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2cc(C)ccc2CCC1)C(F)(F)F | 15 | 15 | [0.43191387 0.09707032 0.56447055 0.15996095] | [0.08726648 0.17158204 0.90911788 0.25195314] | 13C NMR | 176 MHz | CDCl3 | 152.5, 139.2, 138.3, 138.2, 135.9, 133.1, 131.0, 131.0, 125.9, 124.0, 120.6 (q, J = 258.1 Hz), 119.1 (d, J = 1.7 Hz), 69.3, 33.1, 27.2, 26.7, 20.1 | null | [(152.5, None, None), (139.2, None, None), (138.3, None, None), (138.2, None, None), (135.9, None, None), (133.1, None, None), (131.0, None, None), (131.0, None, None), (125.9, None, None), (124.0, None, None), (120.6, 'q', 258.1), (119.1, 'd', 1.7), (69.3, None, None), (33.1, None, None), (27.2, None, None), (26.7, No... | 17 | 17 | 17 |
10.1039_c8cc03131b | c1ccc(/C(OC(OCC=C)=O)=C(/C)OC(F)(F)F)cc1 | 15 | 15 | [0.44737878 0.28183596 0.54900559 0.33925783] | [0.08726648 0.3433594 0.90801331 0.4214844 ] | 1H NMR | 300 MHz | CDCl3 | 7.58-7.45 (m, 2H), 7.42-7.31 (m, 3H), 5.91 (ddt, J = 16.8, 11.0, 5.6 Hz, 1H), 5.40-5.26 (m, 2H), 4.68-4.62 (m, 2H), 2.14 (s, 3H) | null | [('m', [], '2H', 7.58, 7.45), ('m', [], '3H', 7.42, 7.31), ('ddt', ['16.8Hz', '11.0Hz', '5.6Hz'], '1H', 5.91, 5.91), ('m', [], '2H', 5.4, 5.26), ('m', [], '2H', 4.68, 4.62), ('s', [], '3H', 2.14, 2.14)] | 13 | 7 | 13 |
10.1039_c8cc03131b | c1ccc(/C(OC(OCC=C)=O)=C(/C)OC(F)(F)F)cc1 | 15 | 15 | [0.44737878 0.28183596 0.54900559 0.33925783] | [0.08726648 0.3433594 0.90801331 0.4214844 ] | 13C NMR | 126 MHz | CDCl3 | 152.4, 141.5, 138.6, 131.5, 130.8, 129.0, 128.3, 127.5, 120.6 (q, J = 260.0 Hz), 119.5, 69.4, 14.7 (q, J = 2.1 Hz) | null | [(152.4, None, None), (141.5, None, None), (138.6, None, None), (131.5, None, None), (130.8, None, None), (129.0, None, None), (128.3, None, None), (127.5, None, None), (120.6, 'q', 260.0), (119.5, None, None), (69.4, None, None), (14.7, 'q', 2.1)] | 14 | 12 | 12 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2OC1)C(F)(F)F | 15 | 15 | [0.43909399 0.46015626 0.55784273 0.52343754] | [0.0878188 0.53515629 0.90856554 0.61484381] | 1H NMR | 300 MHz | CDCl3 | 7.26-7.13 (m, 2H), 7.03-6.94 (m, 1H), 6.89 (d, J = 8.2 Hz, 1H), 6.07-5.89 (m, 1H), 5.49-5.29 (m, 2H), 4.97 (s, 2H), 4.75 (dt, J = 5.6, 1.3 Hz, 2H) | null | [('m', [], '2H', 7.26, 7.13), ('m', [], '1H', 7.03, 6.94), ('d', ['8.2Hz'], '1H', 6.89, 6.89), ('m', [], '1H', 6.07, 5.89), ('m', [], '2H', 5.49, 5.29), ('s', [], '2H', 4.97, 4.97), ('dt', ['5.6Hz', '1.3Hz'], '2H', 4.75, 4.75)] | 11 | 8 | 11 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2OC1)C(F)(F)F | 15 | 15 | [0.43909399 0.46015626 0.55784273 0.52343754] | [0.0878188 0.53515629 0.90856554 0.61484381] | 13C NMR | 75 MHz | CDCl3 | 153.1, 151.3, 134.1, 130.6, 130.6, 128.0, 122.1, 122.1, 120.5 (q, J = 259.5 Hz), 119.7, 117.9, 116.2, 69.9, 65.1 (q, J = 2.3 Hz) | null | [(153.1, None, None), (151.3, None, None), (134.1, None, None), (130.6, None, None), (130.6, None, None), (128.0, None, None), (122.1, None, None), (122.1, None, None), (120.5, 'q', 259.5), (119.7, None, None), (117.9, None, None), (116.2, None, None), (69.9, None, None), (65.1, 'q', 2.3)] | 14 | 14 | 14 |
10.1039_c8cc03131b | C=CCOC(=O)Oc1c(OC(F)(F)F)c2ccccc2n1C | 15 | 15 | [0.43025691 0.6484375 0.56667981 0.69921882] | [0.08726648 0.70625004 0.90801331 0.78593753] | 1H NMR | 500 MHz | CDCl3 | 7.61 (d, J = 8.2 Hz, 1H), 7.31-7.27 (m, 2H), 7.23-7.18 (m, 1H), 6.00 (ddt, J = 16.9, 10.6, 5.9 Hz, 1H), 5.47 (dq, J = 17.1, 1.4 Hz, 1H), 5.43-5.36 (m, 1H), 4.81 (dt, J = 5.8, 1.2 Hz, 2H), 3.61 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 7.61, 7.61), ('m', [], '2H', 7.31, 7.27), ('m', [], '1H', 7.23, 7.18), ('ddt', ['16.9Hz', '10.6Hz', '5.9Hz'], '1H', 6.0, 6.0), ('dq', ['17.1Hz', '1.4Hz'], '1H', 5.47, 5.47), ('m', [], '1H', 5.43, 5.36), ('dt', ['5.8Hz', '1.2Hz'], '2H', 4.81, 4.81), ('s', [], '3H', 3.61, 3.61)] | 12 | 8 | 12 |
10.1039_c8cc03131b | C=CCOC(=O)Oc1c(OC(F)(F)F)c2ccccc2n1C | 15 | 15 | [0.43025691 0.6484375 0.56667981 0.69921882] | [0.08726648 0.70625004 0.90801331 0.78593753] | 13C NMR | 126 MHz | CDCl3 | 151.4, 133.3, 130.2, 129.1, 122.7, 121.3 (q, J = 258.7 Hz), 121.0, 120.4, 119.1, 117.5, 113.7 (q, J = 2.9 Hz), 109.3, 70.5, 28.4 | null | [(151.4, None, None), (133.3, None, None), (130.2, None, None), (129.1, None, None), (122.7, None, None), (121.3, 'q', 258.7), (121.0, None, None), (120.4, None, None), (119.1, None, None), (117.5, None, None), (113.7, 'q', 2.9), (109.3, None, None), (70.5, None, None), (28.4, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | CC(C)n1c2c(c(OC(F)(F)F)c1OC(OCC=C)=O)cccc2 | 15 | 15 | [0.43080919 0.81953129 0.56612752 0.86953126] | [0.08560953 0.87656256 0.90746097 0.90468751] | 1H NMR | 300 MHz | CDCl3 | 7.61 (d, J = 7.6 Hz, 1H), 7.43 (d, J = 8.2 Hz, 1H), 7.25-7.15 (m, 2H), 6.10-5.81 (m, 1H), 5.50-5.31 (m, 2H), 4.85-4.76 (m, 2H), 4.65-4.53 (m, 1H), 1.58 (d, J = 7.0 Hz, 6H) | null | [('d', ['7.6Hz'], '1H', 7.61, 7.61), ('d', ['8.2Hz'], '1H', 7.43, 7.43), ('m', [], '2H', 7.25, 7.15), ('m', [], '1H', 6.1, 5.81), ('m', [], '2H', 5.5, 5.31), ('m', [], '2H', 4.85, 4.76), ('m', [], '1H', 4.65, 4.53), ('d', ['7.0Hz'], '6H', 1.58, 1.58)] | 16 | 9 | 16 |
10.1039_c8cc03131b | CC(C)n1c2c(c(OC(F)(F)F)c1OC(OCC=C)=O)cccc2 | 15 | 15 | [0.43080919 0.81953129 0.56612752 0.86953126] | [0.08560953 0.87656256 0.90746097 0.90468751] | 13C NMR | 75 MHz | CDCl3 | 151.4, 133.0, 130.3, 127.3, 122.2, 121.3 (q, J = 256.3 Hz), 120.6, 120.3, 119.6, 117.6, 114.0, 110.8, 70.4, 47.0, 21.4 | null | [(151.4, None, None), (133.0, None, None), (130.3, None, None), (127.3, None, None), (122.2, None, None), (121.3, 'q', 256.3), (120.6, None, None), (120.3, None, None), (119.6, None, None), (117.6, None, None), (114.0, None, None), (110.8, None, None), (70.4, None, None), (47.0, None, None), (21.4, None, None)] | 16 | 15 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2CC1)C(F)F | 16 | 16 | [0.43909399 0.16953125 0.55784273 0.22695314] | [0.0878188 0.23125001 0.90856554 0.31093751] | 1H NMR | 300 MHz | CDCl3 | 7.22-7.11 (m, 4H), 6.45 (t, J = 73.9 Hz, 1H), 6.07-5.89 (m, 1H), 5.47-5.29 (m, 2H), 4.73 (dt, J = 5.8, 1.2 Hz, 2H), 3.02 (t, J = 8.1 Hz, 2H), 2.71 (t, J = 8.2 Hz, 2H) | null | [('m', [], '4H', 7.22, 7.11), ('t', ['73.9Hz'], '1H', 6.45, 6.45), ('m', [], '1H', 6.07, 5.89), ('m', [], '2H', 5.47, 5.29), ('dt', ['5.8Hz', '1.2Hz'], '2H', 4.73, 4.73), ('t', ['8.1Hz'], '2H', 3.02, 3.02), ('t', ['8.2Hz'], '2H', 2.71, 2.71)] | 14 | 10 | 14 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2CC1)C(F)F | 16 | 16 | [0.43909399 0.16953125 0.55784273 0.22695314] | [0.0878188 0.23125001 0.90856554 0.31093751] | 13C NMR | 75 MHz | CDCl3 | 152.3, 138.4, 134.2, 133.4, 130.9, 129.6, 127.9, 127.4, 126.7, 120.9, 119.4, 115.8 (t, J = 262.3 Hz), 69.5, 27.6, 25.8 | null | [(152.3, None, None), (138.4, None, None), (134.2, None, None), (133.4, None, None), (130.9, None, None), (129.6, None, None), (127.9, None, None), (127.4, None, None), (126.7, None, None), (120.9, None, None), (119.4, None, None), (115.8, 't', 262.3), (69.5, None, None), (27.6, None, None), (25.8, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2CC1)C | 16 | 16 | [0.4385417 0.33984379 0.55673805 0.39765626] | [0.08726648 0.40195315 0.90856554 0.48164067] | 1H NMR | 500 MHz | CDCl3 | 7.18-7.14 (m, 1H), 7.11-7.04 (m, 3H), 6.05-5.94 (m, 1H), 5.42 (dq, J = 17.3, 1.4 Hz, 1H), 5.31 (dq, J = 10.4, 1.2 Hz, 1H), 4.73 (dt, J = 5.7, 1.5 Hz, 2H), 3.72 (s, 3H), 2.96 (t, J = 8.1 Hz, 2H), 2.61 (t, J = 8.2 Hz, 2H) | null | [('m', [], '1H', 7.18, 7.14), ('m', [], '3H', 7.11, 7.04), ('m', [], '1H', 6.05, 5.94), ('dq', ['17.3Hz', '1.4Hz'], '1H', 5.42, 5.42), ('dq', ['10.4Hz', '1.2Hz'], '1H', 5.31, 5.31), ('dt', ['5.7Hz', '1.5Hz'], '2H', 4.73, 4.73), ('s', [], '3H', 3.72, 3.72), ('t', ['8.1Hz'], '2H', 2.96, 2.96), ('t', ['8.2Hz'], '2H', 2.61... | 16 | 10 | 16 |
10.1039_c8cc03131b | O(C1=C(OC(=O)OCC=C)c2ccccc2CC1)C | 16 | 16 | [0.4385417 0.33984379 0.55673805 0.39765626] | [0.08726648 0.40195315 0.90856554 0.48164067] | 13C NMR | 126 MHz | CDCl3 | 153.1, 145.9, 131.8, 131.4, 131.3, 128.1, 126.9, 126.6, 125.9, 119.4, 119.0, 69.0, 56.0, 27.8, 23.2 | null | [(153.1, None, None), (145.9, None, None), (131.8, None, None), (131.4, None, None), (131.3, None, None), (128.1, None, None), (126.9, None, None), (126.6, None, None), (125.9, None, None), (119.4, None, None), (119.0, None, None), (69.0, None, None), (56.0, None, None), (27.8, None, None), (23.2, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2ccccc2C1=O)C(F)(F)F | 16 | 16 | [0.44793112 0.6972657 0.54955793 0.73476564] | [0.08726648 0.73906253 0.90801331 0.85781251] | 1H NMR | 300 MHz | CDCl3 | 7.82 (d, J = 7.9 Hz, 1H), 7.67 (td, J = 7.5, 1.2 Hz, 1H), 7.50-7.36 (m, 2H), 5.67 (ddt, J = 17.1, 10.1, 7.1, 7.1 Hz, 1H), 5.22-5.09 (m, 2H), 3.54 (d, J = 17.9 Hz, 1H), 3.40 (d, J = 17.6 Hz, 1H), 2.75 (dd, J = 13.9, 6.9 Hz, 1H), 2.55 (dd, J = 13.9, 7.5 Hz, 1H) | null | [('d', ['7.9Hz'], '1H', 7.82, 7.82), ('td', ['7.5Hz', '1.2Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.5, 7.36), ('ddt', ['17.1Hz', '10.1Hz', '7.1Hz', '7.1Hz'], '1H', 5.67, 5.67), ('m', [], '2H', 5.22, 5.09), ('d', ['17.9Hz'], '1H', 3.54, 3.54), ('d', ['17.6Hz'], '1H', 3.4, 3.4), ('dd', ['13.9Hz', '6.9Hz'], '1H', 2.75, 2... | 11 | 8 | 11 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2ccccc2C1=O)C(F)(F)F | 16 | 16 | [0.44793112 0.6972657 0.54955793 0.73476564] | [0.08726648 0.73906253 0.90801331 0.85781251] | 13C NMR | 126 MHz | CDCl3 | 199.7, 149.5, 136.3, 133.4, 130.1, 128.4, 126.4, 125.0, 121.2 (q, J = 259.1 Hz), 120.7, 86.4, 41.2, 36.3 (m) | null | [(199.7, None, None), (149.5, None, None), (136.3, None, None), (133.4, None, None), (130.1, None, None), (128.4, None, None), (126.4, None, None), (125.0, None, None), (121.2, 'q', 259.1), (120.7, None, None), (86.4, None, None), (41.2, None, None), (36.3, None, None)] | 13 | 13 | 13 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2ccc(C)cc2C1=O)C(F)(F)F | 17 | 17 | [0.43357079 0.08789063 0.56226124 0.12539063] | [0.08726648 0.12968751 0.90746097 0.24824219] | 1H NMR | 300 MHz | CDCl3 | 7.61 (s, 1H), 7.49 (d, J = 7.9 Hz, 1H), 7.32 (d, J = 7.6 Hz, 1H), 5.76-5.55 (m, 1H), 5.19-5.07 (m, 2H), 3.49 (d, J = 17.6 Hz, 1 H), 3.35 (d, J = 17.6 Hz, 1 H), 2.80-2.64 (m, 1H), 2.59-2.46 (m, 1H), 2.42 (s, 3H) | null | [('s', [], '1H', 7.61, 7.61), ('d', ['7.9Hz'], '1H', 7.49, 7.49), ('d', ['7.6Hz'], '1H', 7.32, 7.32), ('m', [], '1H', 5.76, 5.55), ('m', [], '2H', 5.19, 5.07), ('d', ['17.6Hz'], '1H', 3.49, 3.49), ('d', ['17.6Hz'], '1H', 3.35, 3.35), ('m', [], '1H', 2.8, 2.64), ('m', [], '1H', 2.59, 2.46), ('s', [], '3H', 2.42, 2.42)] | 13 | 8 | 13 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2ccc(C)cc2C1=O)C(F)(F)F | 17 | 17 | [0.43357079 0.08789063 0.56226124 0.12539063] | [0.08726648 0.12968751 0.90746097 0.24824219] | 13C NMR | 176 MHz | CDCl3 | 199.6, 146.9, 138.5, 137.6, 133.6, 130.2, 126.1, 124.8, 121.2 (q, J = 258.7 Hz), 120.5, 86.7, 41.3, 36.0, 21.1 | null | [(199.6, None, None), (146.9, None, None), (138.5, None, None), (137.6, None, None), (133.6, None, None), (130.2, None, None), (126.1, None, None), (124.8, None, None), (121.2, 'q', 258.7), (120.5, None, None), (86.7, None, None), (41.3, None, None), (36.0, None, None), (21.1, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2ccc(OC)cc2C1=O)C(F)(F)F | 17 | 17 | [0.43191387 0.27871095 0.56226124 0.31582033] | [0.08726648 0.3199219 0.90801331 0.43867188] | 1H NMR | 500 MHz | CDCl3 | 7.38-7.30 (m, 1H), 7.28-7.20 (m, 2H), 5.73-5.55 (m, 1H), 5.23-5.06 (m, 2H), 3.85 (s, 3H), 3.46 (d, J = 17.4 Hz, 1H), 3.33 (d, J = 17.4 Hz, 1H), 2.73 (dd, J = 13.7, 6.7 Hz, 1H), 2.56 (dd, J = 13.7, 7.3 Hz, 1H) | null | [('m', [], '1H', 7.38, 7.3), ('m', [], '2H', 7.28, 7.2), ('m', [], '1H', 5.73, 5.55), ('m', [], '2H', 5.23, 5.06), ('s', [], '3H', 3.85, 3.85), ('d', ['17.4Hz'], '1H', 3.46, 3.46), ('d', ['17.4Hz'], '1H', 3.33, 3.33), ('dd', ['13.7Hz', '6.7Hz'], '1H', 2.73, 2.73), ('dd', ['13.7Hz', '7.3Hz'], '1H', 2.56, 2.56)] | 13 | 8 | 13 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2ccc(OC)cc2C1=O)C(F)(F)F | 17 | 17 | [0.43191387 0.27871095 0.56226124 0.31582033] | [0.08726648 0.3199219 0.90801331 0.43867188] | 13C NMR | 126 MHz | CDCl3 | 199.7, 159.9, 142.3, 134.5, 130.2, 127.2, 125.8, 121.2 (q, J = 259.1 Hz), 120.6, 105.8, 87.0, 55.6, 41.4, 35.7 (m) | null | [(199.7, None, None), (159.9, None, None), (142.3, None, None), (134.5, None, None), (130.2, None, None), (127.2, None, None), (125.8, None, None), (121.2, 'q', 259.1), (120.6, None, None), (105.8, None, None), (87.0, None, None), (55.6, None, None), (41.4, None, None), (35.7, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2cc(C)ccc2C1=O)C(F)(F)F | 17 | 17 | [0.43412313 0.47656254 0.56226124 0.51875004] | [0.08726648 0.53046879 0.90801331 0.64921878] | 1H NMR | 300 MHz | CDCl3 | 7.63 (d, J = 8.2 Hz, 1H), 7.21-7.12 (m, 2H), 5.58 (ddt, J = 17.0, 9.9, 7.3 Hz, 1H), 5.12-5.02 (m, 2H), 3.41 (d, J = 17.9 Hz, 1H), 3.27 (d, J = 17.9 Hz, 1H), 2.73-2.59 (m, 1H), 2.51-2.43 (m, 1H), 2.39 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 7.63, 7.63), ('m', [], '2H', 7.21, 7.12), ('ddt', ['17.0Hz', '9.9Hz', '7.3Hz'], '1H', 5.58, 5.58), ('m', [], '2H', 5.12, 5.02), ('d', ['17.9Hz'], '1H', 3.41, 3.41), ('d', ['17.9Hz'], '1H', 3.27, 3.27), ('m', [], '1H', 2.73, 2.59), ('m', [], '1H', 2.51, 2.43), ('s', [], '3H', 2.39, 2.39)] | 13 | 8 | 13 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2cc(C)ccc2C1=O)C(F)(F)F | 17 | 17 | [0.43412313 0.47656254 0.56226124 0.51875004] | [0.08726648 0.53046879 0.90801331 0.64921878] | 13C NMR | 176 MHz | CDCl3 | 199.0, 150.0, 147.9, 131.2, 130.3, 129.6, 126.7, 124.9, 121.2 (q, J = 258.7 Hz), 120.5, 86.6, 41.3, 36.2, 22.3 | null | [(199.0, None, None), (150.0, None, None), (147.9, None, None), (131.2, None, None), (130.3, None, None), (129.6, None, None), (126.7, None, None), (124.9, None, None), (121.2, 'q', 258.7), (120.5, None, None), (86.6, None, None), (41.3, None, None), (36.2, None, None), (22.3, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2cc(Cl)ccc2C1=O)C(F)(F)F | 17 | 17 | [0.43633239 0.68828128 0.56115661 0.72890626] | [0.08726648 0.74140629 0.90801331 0.86015628] | 1H NMR | 300 MHz | CDCl3 | 7.83-7.66 (m, 1H), 7.52-7.34 (m, 2H), 5.74-5.49 (m, 1H), 5.24-5.04 (m, 2H), 3.51 (d, J = 17.9 Hz, 1H), 3.38 (d, J = 17.9 Hz, 1H), 2.74 (dd, J = 14.1, 6.7 Hz, 1H), 2.55 (dd, J = 13.9, 7.5 Hz, 1H) | null | [('m', [], '1H', 7.83, 7.66), ('m', [], '2H', 7.52, 7.34), ('m', [], '1H', 5.74, 5.49), ('m', [], '2H', 5.24, 5.04), ('d', ['17.9Hz'], '1H', 3.51, 3.51), ('d', ['17.9Hz'], '1H', 3.38, 3.38), ('dd', ['14.1Hz', '6.7Hz'], '1H', 2.74, 2.74), ('dd', ['13.9Hz', '7.5Hz'], '1H', 2.55, 2.55)] | 10 | 7 | 10 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2cc(Cl)ccc2C1=O)C(F)(F)F | 17 | 17 | [0.43633239 0.68828128 0.56115661 0.72890626] | [0.08726648 0.74140629 0.90801331 0.86015628] | 13C NMR | 176 MHz | CDCl3 | 198.2, 150.9, 142.9, 131.9, 129.8, 129.3, 126.7, 126.1, 121.2 (q, J = 259.3 Hz), 121.0, 86.2, 41.2, 36.1 | null | [(198.2, None, None), (150.9, None, None), (142.9, None, None), (131.9, None, None), (129.8, None, None), (129.3, None, None), (126.7, None, None), (126.1, None, None), (121.2, 'q', 259.3), (121.0, None, None), (86.2, None, None), (41.2, None, None), (36.1, None, None)] | 13 | 13 | 13 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2cc(Br)ccc2C1=O)C(F)(F)F | 18 | 18 | [0.43633239 0.09750977 0.56115661 0.13847657] | [0.08726648 0.15097658 0.90801331 0.27050783] | 1H NMR | 300 MHz | CDCl3 | 7.72-7.56 (m, 3H), 5.63 (ddt, J = 17.1, 10.0, 7.1 Hz, 1H), 5.21-5.12 (m, 2H), 3.52 (d, J = 17.9 Hz, 1H), 3.39 (d, J = 17.9 Hz, 1H), 2.74 (dd, J = 13.9, 6.9 Hz, 1H), 2.55 (dd, J = 13.9, 7.5 Hz, 1H) | null | [('m', [], '3H', 7.72, 7.56), ('ddt', ['17.1Hz', '10.0Hz', '7.1Hz'], '1H', 5.63, 5.63), ('m', [], '2H', 5.21, 5.12), ('d', ['17.9Hz'], '1H', 3.52, 3.52), ('d', ['17.9Hz'], '1H', 3.39, 3.39), ('dd', ['13.9Hz', '6.9Hz'], '1H', 2.74, 2.74), ('dd', ['13.9Hz', '7.5Hz'], '1H', 2.55, 2.55)] | 10 | 7 | 10 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2cc(Br)ccc2C1=O)C(F)(F)F | 18 | 18 | [0.43633239 0.09750977 0.56115661 0.13847657] | [0.08726648 0.15097658 0.90801331 0.27050783] | 13C NMR | 176 MHz | CDCl3 | 198.4, 151.0, 132.3, 132.1, 131.8, 129.8, 129.8, 126.2, 121.2 (q, J = 258.7 Hz), 121.0, 86.1, 41.2, 36.0 | null | [(198.4, None, None), (151.0, None, None), (132.3, None, None), (132.1, None, None), (131.8, None, None), (129.8, None, None), (129.8, None, None), (126.2, None, None), (121.2, 'q', 258.7), (121.0, None, None), (86.1, None, None), (41.2, None, None), (36.0, None, None)] | 13 | 13 | 13 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2ccc(Br)cc2C1=O)C(F)(F)F | 18 | 18 | [0.43633239 0.29941408 0.56060432 0.3369141 ] | [0.0878188 0.34101563 0.90746097 0.45898441] | 1H NMR | 300 MHz | CDCl3 | 7.81-7.67 (m, 1H), 7.48-7.34 (m, 2H), 5.73-5.51 (m, 1H), 5.23-5.02 (m, 2H), 3.51 (d, J = 17.9 Hz, 1H), 3.38 (d, J = 17.9 Hz, 1H), 2.74 (dd, J = 14.1, 6.7 Hz, 1H), 2.55 (dd, J = 13.9, 7.5 Hz, 1H) | null | [('m', [], '1H', 7.81, 7.67), ('m', [], '2H', 7.48, 7.34), ('m', [], '1H', 5.73, 5.51), ('m', [], '2H', 5.23, 5.02), ('d', ['17.9Hz'], '1H', 3.51, 3.51), ('d', ['17.9Hz'], '1H', 3.38, 3.38), ('dd', ['14.1Hz', '6.7Hz'], '1H', 2.74, 2.74), ('dd', ['13.9Hz', '7.5Hz'], '1H', 2.55, 2.55)] | 10 | 7 | 10 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2ccc(Br)cc2C1=O)C(F)(F)F | 18 | 18 | [0.43633239 0.29941408 0.56060432 0.3369141 ] | [0.0878188 0.34101563 0.90746097 0.45898441] | 13C NMR | 176 MHz | CDCl3 | 198.3, 148.0, 139.1, 135.2, 129.8, 128.0, 127.8, 122.5, 121.2 (q, J = 258.7 Hz), 121.0, 86.4, 41.2, 36.1 | null | [(198.3, None, None), (148.0, None, None), (139.1, None, None), (135.2, None, None), (129.8, None, None), (128.0, None, None), (127.8, None, None), (122.5, None, None), (121.2, 'q', 258.7), (121.0, None, None), (86.4, None, None), (41.2, None, None), (36.1, None, None)] | 13 | 13 | 13 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2cc(F)ccc2C1=O)C(F)(F)F | 18 | 18 | [0.4385417 0.49765627 0.55784273 0.53984378] | [0.08726648 0.55234377 0.90911788 0.68359382] | 1H NMR | 300 MHz | CDCl3 | 7.83 (dd, J = 8.4, 5.4 Hz, 1H), 7.21-6.97 (m, 2H), 5.64 (ddt, J = 17.1, 9.9, 7.2 Hz, 1H), 5.22-5.04 (m, 2H), 3.53 (d, J = 17.9 Hz, 1H), 3.39 (d, J = 17.9 Hz, 1H), 2.75 (dd, J = 13.9, 6.9 Hz, 1H), 2.56 (dd, J = 14.1, 7.3 Hz, 1H) | null | [('dd', ['8.4Hz', '5.4Hz'], '1H', 7.83, 7.83), ('m', [], '2H', 7.21, 6.97), ('ddt', ['17.1Hz', '9.9Hz', '7.2Hz'], '1H', 5.64, 5.64), ('m', [], '2H', 5.22, 5.04), ('d', ['17.9Hz'], '1H', 3.53, 3.53), ('d', ['17.9Hz'], '1H', 3.39, 3.39), ('dd', ['13.9Hz', '6.9Hz'], '1H', 2.75, 2.75), ('dd', ['14.1Hz', '7.3Hz'], '1H', 2.5... | 10 | 7 | 10 |
10.1039_c8cc03131b | O(C1(CC=C)Cc2cc(F)ccc2C1=O)C(F)(F)F | 18 | 18 | [0.4385417 0.49765627 0.55784273 0.53984378] | [0.08726648 0.55234377 0.90911788 0.68359382] | 13C NMR | 126 MHz | CDCl3 | 197.7, 168.0 (d, J = 258.9 Hz), 152.4 (d, J = 10.9 Hz), 129.9, 127.6 (d, J = 10.0 Hz), 121.2 (q, J = 259.1 Hz), 120.9, 117.0, 116.8, 113.3 (d, J = 22.7 Hz), 86.2, 41.2, 36.3 (t, J = 1.8 Hz) | null | [(197.7, None, None), (168.0, 'd', 258.9), (152.4, 'd', 10.9), (129.9, None, None), (127.6, 'd', 10.0), (121.2, 'q', 259.1), (120.9, None, None), (117.0, None, None), (116.8, None, None), (113.3, 'd', 22.7), (86.2, None, None), (41.2, None, None), (36.3, 't', 1.8)] | 13 | 13 | 13 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccccc2C1=O)C(F)(F)F | 18 | 18 | [0.44516952 0.72265632 0.55011022 0.76406251] | [0.08726648 0.77695318 0.90801331 0.89531253] | 1H NMR | 300 MHz | CDCl3 | 8.08 (d, J = 7.9 Hz, 1H), 7.63-7.44 (m, 1H), 7.36 (t, J = 7.6 Hz, 1H), 7.28-7.25 (m, 1H), 5.89 (dddd, J = 16.8, 10.4, 7.9, 6.2 Hz, 1H), 5.31-5.15 (m, 2H), 3.22-3.00 (m, 2H), 2.78-2.55 (m, 3H), 2.37 (dt, J = 13.6, 5.2 Hz, 1H) | null | [('d', ['7.9Hz'], '1H', 8.08, 8.08), ('m', [], '1H', 7.63, 7.44), ('t', ['7.6Hz'], '1H', 7.36, 7.36), ('m', [], '1H', 7.28, 7.25), ('dddd', ['16.8Hz', '10.4Hz', '7.9Hz', '6.2Hz'], '1H', 5.89, 5.89), ('m', [], '2H', 5.31, 5.15), ('m', [], '2H', 3.22, 3.0), ('m', [], '3H', 2.78, 2.55), ('dt', ['13.6Hz', '5.2Hz'], '1H', 2... | 13 | 9 | 13 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccccc2C1=O)C(F)(F)F | 18 | 18 | [0.44516952 0.72265632 0.55011022 0.76406251] | [0.08726648 0.77695318 0.90801331 0.89531253] | 13C NMR | 75 MHz | CDCl3 | 192.4, 142.2, 134.1, 130.8, 130.6, 128.7, 128.5, 127.1, 121.1 (q, J = 256.5 Hz), 120.1, 85.1, 38.3, 31.0, 25.7 | null | [(192.4, None, None), (142.2, None, None), (134.1, None, None), (130.8, None, None), (130.6, None, None), (128.7, None, None), (128.5, None, None), (127.1, None, None), (121.1, 'q', 256.5), (120.1, None, None), (85.1, None, None), (38.3, None, None), (31.0, None, None), (25.7, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2cc(OC)ccc2C1=O)C(F)(F)F | 19 | 19 | [0.42859994 0.12265625 0.56888912 0.16679689] | [0.08671416 0.17802735 0.90911788 0.31015627] | 1H NMR | 700 MHz | CDCl3 | 8.05 (d, J = 8.8 Hz, 1H), 6.88 (dd, J = 8.8, 2.4 Hz, 1H), 6.73-6.65 (m, 1H), 5.88 (dddd, J = 16.9, 10.4, 8.1, 6.1 Hz, 1H), 5.25-5.17 (m, 2H), 3.87 (s, 3H), 3.11-3.05 (m, 1H), 3.03-2.95 (m, 1H), 2.73 (dd, J = 14.8, 5.8 Hz, 1H), 2.63 (dd, J = 14.7, 8.1 Hz, 1H), 2.59-2.52 (m, 1H), 2.34 (dt, J = 13.5, 5.4 Hz, 1H) | null | [('d', ['8.8Hz'], '1H', 8.05, 8.05), ('dd', ['8.8Hz', '2.4Hz'], '1H', 6.88, 6.88), ('m', [], '1H', 6.73, 6.65), ('dddd', ['16.9Hz', '10.4Hz', '8.1Hz', '6.1Hz'], '1H', 5.88, 5.88), ('m', [], '2H', 5.25, 5.17), ('s', [], '3H', 3.87, 3.87), ('m', [], '1H', 3.11, 3.05), ('m', [], '1H', 3.03, 2.95), ('dd', ['14.8Hz', '5.8Hz... | 15 | 9 | 15 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2cc(OC)ccc2C1=O)C(F)(F)F | 19 | 19 | [0.42859994 0.12265625 0.56888912 0.16679689] | [0.08671416 0.17802735 0.90911788 0.31015627] | 13C NMR | 176 MHz | CDCl3 | 191.1, 164.2, 144.8, 131.1, 124.1, 124.1, 121.2 (q, J = 258.1 Hz), 120.0, 113.9, 112.4, 85.0, 55.5, 38.6, 31.1, 26.1 | null | [(191.1, None, None), (164.2, None, None), (144.8, None, None), (131.1, None, None), (124.1, None, None), (124.1, None, None), (121.2, 'q', 258.1), (120.0, None, None), (113.9, None, None), (112.4, None, None), (85.0, None, None), (55.5, None, None), (38.6, None, None), (31.1, None, None), (26.1, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(c1ccc2c(c1)C(=O)C(OC(F)(F)F)(CC=C)CC2)C | 19 | 19 | [0.42749531 0.33847658 0.56888912 0.37871097] | [0.08726648 0.38085941 0.90801331 0.4871094 ] | 1H NMR | 300 MHz | CDCl3 | 7.53 (d, J = 2.6 Hz, 1H), 7.22-7.04 (m, 2H), 5.99-5.78 (m, 1H), 5.27-5.16 (m, 2H), 3.85 (s, 3H), 3.11-2.90 (m, 2H), 2.76-2.52 (m, 3H), 2.36 (dt, J = 13.5, 5.1 Hz, 1H) | null | [('d', ['2.6Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.22, 7.04), ('m', [], '1H', 5.99, 5.78), ('m', [], '2H', 5.27, 5.16), ('s', [], '3H', 3.85, 3.85), ('m', [], '2H', 3.11, 2.9), ('m', [], '3H', 2.76, 2.52), ('dt', ['13.5Hz', '5.1Hz'], '1H', 2.36, 2.36)] | 15 | 9 | 15 |
10.1039_c8cc03131b | O(c1ccc2c(c1)C(=O)C(OC(F)(F)F)(CC=C)CC2)C | 19 | 19 | [0.42749531 0.33847658 0.56888912 0.37871097] | [0.08726648 0.38085941 0.90801331 0.4871094 ] | 13C NMR | 176 MHz | CDCl3 | 192.4, 158.7, 134.8, 131.4, 130.9, 130.0, 122.8, 121.2 (q, J = 258.1 Hz), 120.1, 110.1, 85.2, 55.5, 38.4, 31.2, 25.0 | null | [(192.4, None, None), (158.7, None, None), (134.8, None, None), (131.4, None, None), (130.9, None, None), (130.0, None, None), (122.8, None, None), (121.2, 'q', 258.1), (120.1, None, None), (110.1, None, None), (85.2, None, None), (55.5, None, None), (38.4, None, None), (31.2, None, None), (25.0, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccc(Cl)cc2C1=O)C(F)(F)F | 19 | 19 | [0.43191387 0.52421878 0.56391821 0.56640629] | [0.0878188 0.57890628 0.90856554 0.69843754] | 1H NMR | 300 MHz | CDCl3 | 8.14-7.94 (m, 1H), 7.49 (dd, J = 8.2, 1.8 Hz, 1H), 7.22 (d, J = 8.2 Hz, 1H), 5.97-5.74 (m, 1H), 5.35-5.08 (m, 2H), 3.22-3.05 (m, 1H), 3.05-2.89 (m, 1H), 2.82-2.49 (m, 3H), 2.44-2.24 (m, 1H) | null | [('m', [], '1H', 8.14, 7.94), ('dd', ['8.2Hz', '1.8Hz'], '1H', 7.49, 7.49), ('d', ['8.2Hz'], '1H', 7.22, 7.22), ('m', [], '1H', 5.97, 5.74), ('m', [], '2H', 5.35, 5.08), ('m', [], '1H', 3.22, 3.05), ('m', [], '1H', 3.05, 2.89), ('m', [], '3H', 2.82, 2.49), ('m', [], '1H', 2.44, 2.24)] | 12 | 8 | 12 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccc(Cl)cc2C1=O)C(F)(F)F | 19 | 19 | [0.43191387 0.52421878 0.56391821 0.56640629] | [0.0878188 0.57890628 0.90856554 0.69843754] | 13C NMR | 176 MHz | CDCl3 | 191.3, 140.5, 134.1, 133.5, 131.9, 130.6, 130.3, 128.2, 121.1 (q, J = 258.1 Hz), 120.4, 84.6, 38.2, 31.0, 25.1 | null | [(191.3, None, None), (140.5, None, None), (134.1, None, None), (133.5, None, None), (131.9, None, None), (130.6, None, None), (130.3, None, None), (128.2, None, None), (121.1, 'q', 258.1), (120.4, None, None), (84.6, None, None), (38.2, None, None), (31.0, None, None), (25.1, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccc(Br)cc2C1=O)C(F)(F)F | 19 | 19 | [0.43191387 0.72578129 0.56447055 0.76640628] | [0.08726648 0.7683594 0.90801331 0.88750003] | 1H NMR | 300 MHz | CDCl3 | 8.19 (d, J = 2.1 Hz, 1H), 7.63 (dd, J = 8.2, 2.1 Hz, 1H), 7.15 (d, J = 8.2 Hz, 1H), 5.98-5.73 (m, 1H), 5.27-5.16 (m, 2H), 3.15-2.89 (m, 2H), 2.77-2.53 (m, 3H), 2.41-2.23 (m, 1H) | null | [('d', ['2.1Hz'], '1H', 8.19, 8.19), ('dd', ['8.2Hz', '2.1Hz'], '1H', 7.63, 7.63), ('d', ['8.2Hz'], '1H', 7.15, 7.15), ('m', [], '1H', 5.98, 5.73), ('m', [], '2H', 5.27, 5.16), ('m', [], '2H', 3.15, 2.89), ('m', [], '3H', 2.77, 2.53), ('m', [], '1H', 2.41, 2.23)] | 12 | 8 | 12 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccc(Br)cc2C1=O)C(F)(F)F | 19 | 19 | [0.43191387 0.72578129 0.56447055 0.76640628] | [0.08726648 0.7683594 0.90801331 0.88750003] | 13C NMR | 126 MHz | CDCl3 | 191.3, 141.0, 136.9, 132.1, 131.2, 130.6, 130.5, 121.2, 121.1 (q, J = 259.1 Hz), 120.4, 84.6, 38.2, 30.9, 25.2 | null | [(191.3, None, None), (141.0, None, None), (136.9, None, None), (132.1, None, None), (131.2, None, None), (130.6, None, None), (130.5, None, None), (121.2, None, None), (121.1, 'q', 259.1), (120.4, None, None), (84.6, None, None), (38.2, None, None), (30.9, None, None), (25.2, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2cc(Br)ccc2C1=O)C(F)(F)F | 20 | 20 | [0.43191387 0.10986329 0.56336592 0.15380859] | [0.08726648 0.16513672 0.90801331 0.28398439] | 1H NMR | 300 MHz | CDCl3 | 7.93 (d, J = 8.5 Hz, 1H), 7.58-7.37 (m, 2H), 5.86 (dddd, J = 16.9, 10.3, 7.9, 6.5 Hz, 1H), 5.30-5.13 (m, 2H), 3.13 (dt, J = 17.6, 5.7 Hz, 1H), 2.98 (ddd, J = 17.5, 8.6, 5.0 Hz, 1H), 2.78-2.52 (m, 3H), 2.33 (dt, J = 13.7, 5.6 Hz, 1H) | null | [('d', ['8.5Hz'], '1H', 7.93, 7.93), ('m', [], '2H', 7.58, 7.37), ('dddd', ['16.9Hz', '10.3Hz', '7.9Hz', '6.5Hz'], '1H', 5.86, 5.86), ('m', [], '2H', 5.3, 5.13), ('dt', ['17.6Hz', '5.7Hz'], '1H', 3.13, 3.13), ('ddd', ['17.5Hz', '8.6Hz', '5.0Hz'], '1H', 2.98, 2.98), ('m', [], '3H', 2.78, 2.52), ('dt', ['13.7Hz', '5.6Hz'... | 12 | 8 | 12 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2cc(Br)ccc2C1=O)C(F)(F)F | 20 | 20 | [0.43191387 0.10986329 0.56336592 0.15380859] | [0.08726648 0.16513672 0.90801331 0.28398439] | 13C NMR | 176 MHz | CDCl3 | 191.6, 143.9, 131.6, 130.7, 130.6, 130.2, 129.5, 129.5, 121.1 (q, J = 258.1 Hz), 120.4, 84.6, 38.2, 31.0, 25.3 | null | [(191.6, None, None), (143.9, None, None), (131.6, None, None), (130.7, None, None), (130.6, None, None), (130.2, None, None), (129.5, None, None), (129.5, None, None), (121.1, 'q', 258.1), (120.4, None, None), (84.6, None, None), (38.2, None, None), (31.0, None, None), (25.3, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccc(F)cc2C1=O)C(F)(F)F | 20 | 20 | [0.43633239 0.31171876 0.56115661 0.35156254] | [0.08671416 0.35390626 0.90801331 0.47343753] | 1H NMR | 300 MHz | CDCl3 | 7.73 (dd, J = 9.1, 1.2 Hz, 1H), 7.33-7.18 (m, 2H), 5.97-5.77 (m, 1H), 5.31-5.15 (m, 2H), 3.18-2.93 (m, 2H), 2.78-2.54 (m, 3H), 2.44-2.27 (m, 1H) | null | [('dd', ['9.1Hz', '1.2Hz'], '1H', 7.73, 7.73), ('m', [], '2H', 7.33, 7.18), ('m', [], '1H', 5.97, 5.77), ('m', [], '2H', 5.31, 5.15), ('m', [], '2H', 3.18, 2.93), ('m', [], '3H', 2.78, 2.54), ('m', [], '1H', 2.44, 2.27)] | 12 | 8 | 12 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccc(F)cc2C1=O)C(F)(F)F | 20 | 20 | [0.43633239 0.31171876 0.56115661 0.35156254] | [0.08671416 0.35390626 0.90801331 0.47343753] | 13C NMR | 176 MHz | CDCl3 | 191.5, 161.8 (d, J = 247.6 Hz), 138.0 (d, J = 3.3 Hz), 132.3 (d, J = 5.9 Hz), 130.7, 130.6, 121.7 (d, J = 22.6 Hz), 121.1 (q, J = 258.7 Hz), 120.4, 114.3 (d, J = 22.6 Hz), 84.6, 38.2, 31.2, 25.0 | null | [(191.5, None, None), (161.8, 'd', 247.6), (138.0, 'd', 3.3), (132.3, 'd', 5.9), (130.7, None, None), (130.6, None, None), (121.7, 'd', 22.6), (121.1, 'q', 258.7), (120.4, None, None), (114.3, 'd', 22.6), (84.6, None, None), (38.2, None, None), (31.2, None, None), (25.0, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccc([N+](=O)[O-])cc2C1=O)C(F)(F)F | 20 | 20 | [0.42915225 0.51132815 0.56778444 0.55351565] | [0.08726648 0.56640629 0.90801331 0.68515631] | 1H NMR | 300 MHz | CDCl3 | 8.89 (d, J = 2.4 Hz, 1H), 8.36 (dd, J = 8.5, 2.4 Hz, 1H), 7.48 (d, J = 8.2 Hz, 1H), 5.93-5.77 (m, 1H), 5.32-5.13 (m, 2H), 3.30 (dt, J = 18.3, 6.1 Hz, 1H), 3.18-3.00 (m, 1H), 2.91-2.75 (m, 1H), 2.75-2.56 (m, 2H), 2.43-2.24 (m, 1H) | null | [('d', ['2.4Hz'], '1H', 8.89, 8.89), ('dd', ['8.5Hz', '2.4Hz'], '1H', 8.36, 8.36), ('d', ['8.2Hz'], '1H', 7.48, 7.48), ('m', [], '1H', 5.93, 5.77), ('m', [], '2H', 5.32, 5.13), ('dt', ['18.3Hz', '6.1Hz'], '1H', 3.3, 3.3), ('m', [], '1H', 3.18, 3.0), ('m', [], '1H', 2.91, 2.75), ('m', [], '2H', 2.75, 2.56), ('m', [], '1... | 12 | 8 | 12 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccc([N+](=O)[O-])cc2C1=O)C(F)(F)F | 20 | 20 | [0.42915225 0.51132815 0.56778444 0.55351565] | [0.08726648 0.56640629 0.90801331 0.68515631] | 13C NMR | 126 MHz | CDCl3 | 190.5, 148.8, 147.4, 131.6, 130.3, 130.2, 127.8, 123.8, 121.0 (q, J = 260.0 Hz), 120.8, 84.0, 38.0, 30.9, 25.6 | null | [(190.5, None, None), (148.8, None, None), (147.4, None, None), (131.6, None, None), (130.3, None, None), (130.2, None, None), (127.8, None, None), (123.8, None, None), (121.0, 'q', 260.0), (120.8, None, None), (84.0, None, None), (38.0, None, None), (30.9, None, None), (25.6, None, None)] | 14 | 14 | 14 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.