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(C1(CC=C)CCCc2ccccc2C1=O)C(F)(F)F | 20 | 20 | [0.44572186 0.7214844 0.55011022 0.76445315] | [0.08726648 0.77656254 0.90690863 0.89531253] | 1H NMR | 300 MHz | CDCl3 | 7.49-7.34 (m, 2H), 7.29 (d, J = 6.5 Hz, 1H), 7.17 (d, J = 7.6 Hz, 1H), 5.96-5.77 (m, 1H), 5.25-5.15 (m, 2H), 3.14-3.03 (m, 1H), 2.95-2.73 (m, 3H), 2.31-2.06 (m, 2H), 1.96 (dt, J = 14.4, 5.2 Hz, 1H), 1.88-1.74 (m, 1H) | null | [('m', [], '2H', 7.49, 7.34), ('d', ['6.5Hz'], '1H', 7.29, 7.29), ('d', ['7.6Hz'], '1H', 7.17, 7.17), ('m', [], '1H', 5.96, 5.77), ('m', [], '2H', 5.25, 5.15), ('m', [], '1H', 3.14, 3.03), ('m', [], '3H', 2.95, 2.73), ('m', [], '2H', 2.31, 2.06), ('dt', ['14.4Hz', '5.2Hz'], '1H', 1.96, 1.96), ('m', [], '1H', 1.88, 1.74... | 15 | 10 | 15 |
10.1039_c8cc03131b | O(C1(CC=C)CCCc2ccccc2C1=O)C(F)(F)F | 20 | 20 | [0.44572186 0.7214844 0.55011022 0.76445315] | [0.08726648 0.77656254 0.90690863 0.89531253] | 13C NMR | 176 MHz | CDCl3 | 203.2, 140.1, 137.8, 131.4, 131.0, 129.6, 129.1, 126.4, 121.1 (q, J = 258.1 Hz), 120.2, 91.3, 39.5, 35.4, 33.8, 23.4 | null | [(203.2, None, None), (140.1, None, None), (137.8, None, None), (131.4, None, None), (131.0, None, None), (129.6, None, None), (129.1, None, None), (126.4, None, None), (121.1, 'q', 258.1), (120.2, None, None), (91.3, None, None), (39.5, None, None), (35.4, None, None), (33.8, None, None), (23.4, None, None)] | 15 | 15 | 15 |
10.1039_c8cc03131b | O(C1(CC=C)CCCc2ccc(C)cc2C1=O)C(F)(F)F | 21 | 21 | [0.43191387 0.12246094 0.56336592 0.16660157] | [0.08671416 0.17792969 0.90801331 0.28339844] | 1H NMR | 300 MHz | CDCl3 | 7.32-7.26 (m, 2H), 7.23-7.13 (m, 1H), 5.96-5.74 (m, 1H), 5.27-5.10 (m, 2H), 2.97-2.84 (m, 3H), 2.82-2.70 (m, 1H), 2.32 (s, 3H), 2.25-1.93 (m, 3H), 1.89-1.69 (m, 1H) | null | [('m', [], '2H', 7.32, 7.26), ('m', [], '1H', 7.23, 7.13), ('m', [], '1H', 5.96, 5.74), ('m', [], '2H', 5.27, 5.1), ('m', [], '3H', 2.97, 2.84), ('m', [], '1H', 2.82, 2.7), ('s', [], '3H', 2.32, 2.32), ('m', [], '3H', 2.25, 1.93), ('m', [], '1H', 1.89, 1.69)] | 17 | 10 | 17 |
10.1039_c8cc03131b | O(C1(CC=C)CCCc2ccc(C)cc2C1=O)C(F)(F)F | 21 | 21 | [0.43191387 0.12246094 0.56336592 0.16660157] | [0.08671416 0.17792969 0.90801331 0.28339844] | 13C NMR | 176 MHz | CDCl3 | 203.6, 139.0, 138.0, 135.7, 133.1, 131.0, 127.5, 126.1, 121.0 (q, J = 258.1 Hz), 120.1, 91.5, 39.6, 35.0, 29.1, 22.8, 20.0 | null | [(203.6, None, None), (139.0, None, None), (138.0, None, None), (135.7, None, None), (133.1, None, None), (131.0, None, None), (127.5, None, None), (126.1, None, None), (121.0, 'q', 258.1), (120.1, None, None), (91.5, None, None), (39.6, None, None), (35.0, None, None), (29.1, None, None), (22.8, None, None), (20.0, No... | 16 | 16 | 16 |
10.1039_c8cc03131b | C=CCC(C)(OC(F)(F)F)C(=O)c1ccccc1 | 21 | 21 | [0.45621591 0.3152344 0.54016846 0.34960941] | [0.08726648 0.3542969 0.90801331 0.4605469 ] | 1H NMR | 300 MHz | CDCl3 | 8.23-8.03 (m, 2H), 7.67-7.52 (m, 1H), 7.52-7.35 (m, 2H), 5.87-5.61 (m, 1H), 5.29-5.02 (m, 2H), 2.91 (dd, J = 14.4, 6.7 Hz, 1H), 2.72 (dd, J = 14.4, 7.9 Hz, 1H), 1.71 (d, J = 1.5 Hz, 3H) | null | [('m', [], '2H', 8.23, 8.03), ('m', [], '1H', 7.67, 7.52), ('m', [], '2H', 7.52, 7.35), ('m', [], '1H', 5.87, 5.61), ('m', [], '2H', 5.29, 5.02), ('dd', ['14.4Hz', '6.7Hz'], '1H', 2.91, 2.91), ('dd', ['14.4Hz', '7.9Hz'], '1H', 2.72, 2.72), ('d', ['1.5Hz'], '3H', 1.71, 1.71)] | 13 | 7 | 13 |
10.1039_c8cc03131b | C=CCC(C)(OC(F)(F)F)C(=O)c1ccccc1 | 21 | 21 | [0.45621591 0.3152344 0.54016846 0.34960941] | [0.08726648 0.3542969 0.90801331 0.4605469 ] | 13C NMR | 176 MHz | CDCl3 | 197.9, 134.2, 133.1, 130.3, 129.7, 128.4, 121.3 (q, J = 258.1 Hz), 120.6, 89.4, 43.4, 21.4 | null | [(197.9, None, None), (134.2, None, None), (133.1, None, None), (130.3, None, None), (129.7, None, None), (128.4, None, None), (121.3, 'q', 258.1), (120.6, None, None), (89.4, None, None), (43.4, None, None), (21.4, None, None)] | 13 | 11 | 11 |
10.1039_c8cc03131b | O(C1(CC=C)COc2ccccc2C1=O)C(F)(F)F | 21 | 21 | [0.44572186 0.49687503 0.55066256 0.54140626] | [0.08726648 0.55195317 0.90801331 0.67070315] | 1H NMR | 300 MHz | CDCl3 | 7.95 (dd, J = 7.9, 1.5 Hz, 1H), 7.55 (ddd, J = 8.5, 7.0, 1.8 Hz, 1H), 7.18-7.06 (m, 1H), 7.02 (d, J = 8.5 Hz, 1H), 5.84 (ddt, J = 17.2, 10.0, 7.1 Hz, 1H), 5.36-5.12 (m, 2H), 4.62 (d, J = 12.3 Hz, 1H), 4.42 (d, J = 12.0 Hz, 1H), 2.90-2.66 (m, 2H) | null | [('dd', ['7.9Hz', '1.5Hz'], '1H', 7.95, 7.95), ('ddd', ['8.5Hz', '7.0Hz', '1.8Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 7.18, 7.06), ('d', ['8.5Hz'], '1H', 7.02, 7.02), ('ddt', ['17.2Hz', '10.0Hz', '7.1Hz'], '1H', 5.84, 5.84), ('m', [], '2H', 5.36, 5.12), ('d', ['12.3Hz'], '1H', 4.62, 4.62), ('d', ['12.0Hz'], '1H', 4.42... | 11 | 8 | 11 |
10.1039_c8cc03131b | O(C1(CC=C)COc2ccccc2C1=O)C(F)(F)F | 21 | 21 | [0.44572186 0.49687503 0.55066256 0.54140626] | [0.08726648 0.55195317 0.90801331 0.67070315] | 13C NMR | 176 MHz | CDCl3 | 187.1, 160.6, 136.7, 129.6, 128.2, 122.4, 121.2, 121.0 (q, J = 259.9 Hz), 119.2, 117.9, 80.7, 70.8, 36.1 | null | [(187.1, None, None), (160.6, None, None), (136.7, None, None), (129.6, None, None), (128.2, None, None), (122.4, None, None), (121.2, None, None), (121.0, 'q', 259.9), (119.2, None, None), (117.9, None, None), (80.7, None, None), (70.8, None, None), (36.1, None, None)] | 13 | 13 | 13 |
10.1039_c8cc03131b | O(C1(CC=C)C(=O)N(C)c2ccccc21)C(F)(F)F | 21 | 21 | [0.45179734 0.70429692 0.54513937 0.75585945] | [0.08726648 0.76289067 0.90801331 0.88125001] | 1H NMR | 300 MHz | CDCl3 | 7.50-7.30 (m, 2H), 7.17-7.06 (m, 1H), 6.87 (d, J = 7.9 Hz, 1H), 5.58-5.41 (m, 1H), 5.14-4.99 (m, 2H), 3.21 (s, 3H), 2.90 (dd, J = 13.5, 6.5 Hz, 1H), 2.68 (dd, J = 13.5, 8.2 Hz, 1H) | null | [('m', [], '2H', 7.5, 7.3), ('m', [], '1H', 7.17, 7.06), ('d', ['7.9Hz'], '1H', 6.87, 6.87), ('m', [], '1H', 5.58, 5.41), ('m', [], '2H', 5.14, 4.99), ('s', [], '3H', 3.21, 3.21), ('dd', ['13.5Hz', '6.5Hz'], '1H', 2.9, 2.9), ('dd', ['13.5Hz', '8.2Hz'], '1H', 2.68, 2.68)] | 12 | 8 | 12 |
10.1039_c8cc03131b | O(C1(CC=C)C(=O)N(C)c2ccccc21)C(F)(F)F | 21 | 21 | [0.45179734 0.70429692 0.54513937 0.75585945] | [0.08726648 0.76289067 0.90801331 0.88125001] | 13C NMR | 176 MHz | CDCl3 | 172.5, 143.3, 130.9, 128.6, 125.6 (m), 124.1, 122.9, 121.4, 120.7 (q, J = 259.6 Hz), 108.7, 81.6, 41.5, 26.4 | null | [(172.5, None, None), (143.3, None, None), (130.9, None, None), (128.6, None, None), (125.6, None, None), (124.1, None, None), (122.9, None, None), (121.4, None, None), (120.7, 'q', 259.6), (108.7, None, None), (81.6, None, None), (41.5, None, None), (26.4, None, None)] | 13 | 13 | 13 |
10.1039_c8cc03131b | CC(C)N1C(=O)C(CC=C)(OC(F)(F)F)c2c1cccc2 | 22 | 22 | [0.45179734 0.10566407 0.54458703 0.15644532] | [0.08671416 0.16484376 0.90801331 0.28359376] | 1H NMR | 300 MHz | CDCl3 | 7.45-7.30 (m, 2H), 7.12-6.98 (m, 2H), 5.50-5.32 (m, 1H), 5.11-5.04 (m, 2H), 4.63-4.47 (m, 1H), 2.87 (dd, J = 13.2, 6.2 Hz, 1H), 2.71 (dd, J = 13.2, 8.2 Hz, 1H), 1.45 (dd, J = 6.9, 1.6 Hz, 6H) | null | [('m', [], '2H', 7.45, 7.3), ('m', [], '2H', 7.12, 6.98), ('m', [], '1H', 5.5, 5.32), ('m', [], '2H', 5.11, 5.04), ('m', [], '1H', 4.63, 4.47), ('dd', ['13.2Hz', '6.2Hz'], '1H', 2.87, 2.87), ('dd', ['13.2Hz', '8.2Hz'], '1H', 2.71, 2.71), ('dd', ['6.9Hz', '1.6Hz'], '6H', 1.45, 1.45)] | 16 | 9 | 16 |
10.1039_c8cc03131b | CC(C)N1C(=O)C(CC=C)(OC(F)(F)F)c2c1cccc2 | 22 | 22 | [0.45179734 0.10566407 0.54458703 0.15644532] | [0.08671416 0.16484376 0.90801331 0.28359376] | 13C NMR | 176 MHz | CDCl3 | 172.1, 142.3, 130.7, 128.5, 125.8, 124.4, 122.3, 121.3, 120.7 (q, J = 259.9 Hz), 110.2, 81.4, 44.4, 41.5, 19.2, 18.9 | null | [(172.1, None, None), (142.3, None, None), (130.7, None, None), (128.5, None, None), (125.8, None, None), (124.4, None, None), (122.3, None, None), (121.3, None, None), (120.7, 'q', 259.9), (110.2, None, None), (81.4, None, None), (44.4, None, None), (41.5, None, None), (19.2, None, None), (18.9, None, None)] | 15 | 14 | 15 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccccc2C1=O)C(F)F | 22 | 22 | [0.44351255 0.32187502 0.55287182 0.36328129] | [0.08726648 0.37539064 0.90856554 0.5074219 ] | 1H NMR | 300 MHz | CDCl3 | 8.06 (d, J = 7.6 Hz, 1H), 7.58-7.49 (m, 1H), 7.35 (t, J = 7.6 Hz, 1H), 7.28-7.25 (m, 1H), 6.54 (t, J = 75.0 Hz, 1H), 5.98-5.78 (m, 1H), 5.24-5.15 (m, 2H), 3.17 (dt, J = 17.4, 5.8 Hz, 1H), 3.05-2.91 (m, 1H), 2.74-2.57 (m, 2H), 2.47-2.26 (m, 2H) | null | [('d', ['7.6Hz'], '1H', 8.06, 8.06), ('m', [], '1H', 7.58, 7.49), ('t', ['7.6Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.28, 7.25), ('t', ['75.0Hz'], '1H', 6.54, 6.54), ('m', [], '1H', 5.98, 5.78), ('m', [], '2H', 5.24, 5.15), ('dt', ['17.4Hz', '5.8Hz'], '1H', 3.17, 3.17), ('m', [], '1H', 3.05, 2.91), ('m', [], '2H', 2.... | 14 | 10 | 14 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccccc2C1=O)C(F)F | 22 | 22 | [0.44351255 0.32187502 0.55287182 0.36328129] | [0.08726648 0.37539064 0.90856554 0.5074219 ] | 13C NMR | 176 MHz | CDCl3 | 194.6, 143.1, 134.3, 131.0, 130.8, 128.8, 128.4, 127.1, 120.0, 115.6 (dd, J = 253.0, 251.4 Hz), 81.7, 38.2, 32.6 (d, J = 1.7 Hz), 25.4 | null | [(194.6, None, None), (143.1, None, None), (134.3, None, None), (131.0, None, None), (130.8, None, None), (128.8, None, None), (128.4, None, None), (127.1, None, None), (120.0, None, None), (115.6, 'dd', [253.0, 251.4]), (81.7, None, None), (38.2, None, None), (32.6, 'd', 1.7), (25.4, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccccc2C1=O)C | 22 | 22 | [0.44516952 0.5464844 0.55011022 0.58789066] | [0.08726648 0.60039065 0.90801331 0.7058594 ] | 1H NMR | 300 MHz | CDCl3 | 8.17-7.89 (m, 1H), 7.57-7.37 (m, 1H), 7.35-7.21 (m, 2H), 5.95-5.70 (m, 1H), 5.22-5.08 (m, 2H), 3.28-3.16 (m, 4H), 2.87 (dt, J = 17.2, 5.3 Hz, 1H), 2.73 (dd, J = 14.8, 6.6 Hz, 1H), 2.59-2.33 (m, 2H), 2.17-1.97 (m, 1H) | null | [('m', [], '1H', 8.17, 7.89), ('m', [], '1H', 7.57, 7.37), ('m', [], '2H', 7.35, 7.21), ('m', [], '1H', 5.95, 5.7), ('m', [], '2H', 5.22, 5.08), ('m', [], '4H', 3.28, 3.16), ('dt', ['17.2Hz', '5.3Hz'], '1H', 2.87, 2.87), ('dd', ['14.8Hz', '6.6Hz'], '1H', 2.73, 2.73), ('m', [], '2H', 2.59, 2.33), ('m', [], '1H', 2.17, 1... | 16 | 10 | 16 |
10.1039_c8cc03131b | O(C1(CC=C)CCc2ccccc2C1=O)C | 22 | 22 | [0.44516952 0.5464844 0.55011022 0.58789066] | [0.08726648 0.60039065 0.90801331 0.7058594 ] | 13C NMR | 176 MHz | CDCl3 | 196.1, 143.8, 133.4, 132.8, 131.6, 128.6, 128.1, 126.6, 118.6, 78.5, 51.4, 36.2, 31.9, 25.2 | null | [(196.1, None, None), (143.8, None, None), (133.4, None, None), (132.8, None, None), (131.6, None, None), (128.6, None, None), (128.1, None, None), (126.6, None, None), (118.6, None, None), (78.5, None, None), (51.4, None, None), (36.2, None, None), (31.9, None, None), (25.2, None, None)] | 14 | 14 | 14 |
10.1039_c8cc03131b | O(C(F)(F)F)[C@]1(C(=O)C2C(=CC=C(C=2)[N+]([O-])=O)CC1)C/C=C/C1C=CC(Br)=CC=1 | 24 | 24 | [0.3965654 0.27597658 0.60037132 0.31933594] | [0.08726648 0.32890628 0.90856554 0.45000003] | 1H NMR | 300 MHz | CDCl3 | 8.91 (d, J = 2.4 Hz, 1H), 8.37 (dd, J = 8.5, 2.4 Hz, 1H), 7.54-7.40 (m, 3H), 7.24 (d, J = 8.5 Hz, 2H), 6.49 (d, J = 15.8 Hz, 1H), 6.27-6.15 (m, 1H), 3.41-3.25 (m, 1H), 3.18-3.03 (m, 1H), 3.02-2.81 (m, 2H), 2.74-2.59 (m, 1H), 2.44-2.28 (m, 1H) | null | [('d', ['2.4Hz'], '1H', 8.91, 8.91), ('dd', ['8.5Hz', '2.4Hz'], '1H', 8.37, 8.37), ('m', [], '3H', 7.54, 7.4), ('d', ['8.5Hz'], '2H', 7.24, 7.24), ('d', ['15.8Hz'], '1H', 6.49, 6.49), ('m', [], '1H', 6.27, 6.15), ('m', [], '1H', 3.41, 3.25), ('m', [], '1H', 3.18, 3.03), ('m', [], '2H', 3.02, 2.81), ('m', [], '1H', 2.74... | 15 | 10 | 15 |
10.1039_c8cc03131b | O(C(F)(F)F)[C@]1(C(=O)C2C(=CC=C(C=2)[N+]([O-])=O)CC1)C/C=C/C1C=CC(Br)=CC=1 | 24 | 24 | [0.3965654 0.27597658 0.60037132 0.31933594] | [0.08726648 0.32890628 0.90856554 0.45000003] | 13C NMR | 126 MHz | CDCl3 | 190.4, 148.8, 147.4, 135.4, 134.3, 131.7, 131.6, 130.3, 127.9, 127.8, 121.1 (q, J = 260.0 Hz), 123.9, 122.3, 121.7, 84.1, 37.3, 31.3, 25.6 | null | [(190.4, None, None), (148.8, None, None), (147.4, None, None), (135.4, None, None), (134.3, None, None), (131.7, None, None), (131.6, None, None), (130.3, None, None), (127.9, None, None), (127.8, None, None), (121.1, 'q', 260.0), (123.9, None, None), (122.3, None, None), (121.7, None, None), (84.1, None, None), (37.3... | 20 | 18 | 18 |
10.1039_d4sc01391c | Cc1cc(C)c(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c(C)c1 | 2 | 2 | [0.13366132 0.11914063 0.23059338 0.26953127] | [0.28692998 0.10664063 0.88150191 0.2964844 ] | 1H NMR | 400 MHz | CDCl3 | 8.72 (dd, J = 7.3, 1.1 Hz, 1H), 8.66 (dd, J = 8.5, 1.2 Hz, 1H), 8.48 (d, J = 7.9 Hz, 1H), 8.09 (d, J = 7.9 Hz, 1H), 7.90 (dd, J = 8.5, 7.3 Hz, 1H), 7.03 (s, 2H), 2.36 (s, 3H), 2.09 (s, 6H) | null | [('dd', ['7.3Hz', '1.1Hz'], '1H', 8.72, 8.72), ('dd', ['8.5Hz', '1.2Hz'], '1H', 8.66, 8.66), ('d', ['7.9Hz'], '1H', 8.48, 8.48), ('d', ['7.9Hz'], '1H', 8.09, 8.09), ('dd', ['8.5Hz', '7.3Hz'], '1H', 7.9, 7.9), ('s', [], '2H', 7.03, 7.03), ('s', [], '3H', 2.36, 2.36), ('s', [], '6H', 2.09, 2.09)] | 16 | 8 | 16 |
10.1039_d4sc01391c | Cc1cc(C)c(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c(C)c1 | 2 | 2 | [0.13366132 0.11914063 0.23059338 0.26953127] | [0.28692998 0.10664063 0.88150191 0.2964844 ] | 13C NMR | 126 MHz | CDCl3 | 163.19, 163.16, 138.81, 135.19, 133.78, 132.64, 131.80, 131.33, 131.05, 130.82, 129.82, 129.56, 128.31, 123.36, 122.47, 21.33, 17.91 | null | [(163.19, None, None), (163.16, None, None), (138.81, None, None), (135.19, None, None), (133.78, None, None), (132.64, None, None), (131.8, None, None), (131.33, None, None), (131.05, None, None), (130.82, None, None), (129.82, None, None), (129.56, None, None), (128.31, None, None), (123.36, None, None), (122.47, Non... | 21 | 18 | 17 |
10.1039_d4sc01391c | [N+](c1ccccc1-c1ccc2c3c(cccc13)C(=O)N(c1c(C)cc(C)cc1C)C2=O)(=O)[O-] | 2 | 2 | [0.1372514 0.50546877 0.27395048 0.68828128] | [0.30957508 0.49609379 0.88150191 0.72187504] | 1H NMR | 400 MHz | CDCl3 | 8.72-8.66 (m, 2H), 8.24 (dd, J = 8.1, 1.3 Hz, 1H), 7.82 (ddd, J = 13.6, 8.0, 1.3 Hz, 2H), 7.76-7.69 (m, 2H), 7.66 (d, J = 7.5 Hz, 1H), 7.51 (dd, J = 7.5, 1.5 Hz, 1H), 7.05 (d, J = 6.8 Hz, 2H), 2.37 (s, 3H), 2.16 (s, 3H), 2.12 (s, 3H) | null | [('m', [], '2H', 8.72, 8.66), ('dd', ['8.1Hz', '1.3Hz'], '1H', 8.24, 8.24), ('ddd', ['13.6Hz', '8.0Hz', '1.3Hz'], '2H', 7.82, 7.82), ('m', [], '2H', 7.76, 7.69), ('d', ['7.5Hz'], '1H', 7.66, 7.66), ('dd', ['7.5Hz', '1.5Hz'], '1H', 7.51, 7.51), ('d', ['6.8Hz'], '2H', 7.05, 7.05), ('s', [], '3H', 2.37, 2.37), ('s', [], '... | 20 | 12 | 20 |
10.1039_d4sc01391c | [N+](c1ccccc1-c1ccc2c3c(cccc13)C(=O)N(c1c(C)cc(C)cc1C)C2=O)(=O)[O-] | 2 | 2 | [0.1372514 0.50546877 0.27395048 0.68828128] | [0.30957508 0.49609379 0.88150191 0.72187504] | 13C NMR | 126 MHz | CDCl3 | 163.62, 163.39, 149.17, 142.93, 138.70, 135.45, 135.14, 133.83, 133.45, 132.73, 131.93, 131.55, 131.25, 131.21, 130.42, 130.03, 129.61, 129.47, 129.04, 127.63, 127.11, 125.05, 123.36, 122.97, 21.34, 18.09, 17.95 | null | [(163.62, None, None), (163.39, None, None), (149.17, None, None), (142.93, None, None), (138.7, None, None), (135.45, None, None), (135.14, None, None), (133.83, None, None), (133.45, None, None), (132.73, None, None), (131.93, None, None), (131.55, None, None), (131.25, None, None), (131.21, None, None), (130.42, Non... | 27 | 24 | 27 |
10.1039_d4sc01391c | Cc1cc(C)c(N2C(=O)c3cccc4c3c(cc3[nH]c5ccccc5c34)C2=O)c(C)c1 | 3 | 3 | [0.13918451 0.1864258 0.26373258 0.36445313] | [0.30488037 0.17666017 0.88039733 0.31484376] | 13C NMR | 126 MHz | DMSO-d6 | 163.42, 163.24, 140.53, 137.44, 136.58, 135.03, 131.84, 129.97, 128.76, 127.70, 127.62, 127.12, 126.93, 123.64, 122.83, 122.58, 121.79, 120.76, 119.42, 119.12, 118.97, 112.56, 20.61, 17.35 | null | [(163.42, None, None), (163.24, None, None), (140.53, None, None), (137.44, None, None), (136.58, None, None), (135.03, None, None), (131.84, None, None), (129.97, None, None), (128.76, None, None), (127.7, None, None), (127.62, None, None), (127.12, None, None), (126.93, None, None), (123.64, None, None), (122.83, Non... | 27 | 24 | 24 |
10.1039_d4sc01391c | CCCCn1c2ccccc2c2c3cccc4c3c(cc12)C(=O)N(c1c(C)cc(C)cc1C)C4=O | 3 | 3 | [0.13200436 0.56250004 0.31979298 0.74140629] | [0.35652223 0.54921876 0.88039733 0.77421878] | 13C NMR | 151 MHz | CDCl3 | 164.41, 164.32, 141.28, 138.50, 137.46, 135.32, 131.68, 129.64, 129.49, 128.49, 128.00, 127.46, 127.04, 124.61, 123.51, 123.18, 122.56, 121.04, 120.34, 120.15, 116.90, 110.40, 43.53, 31.84, 21.36, 20.67, 18.01, 13.95 | null | [(164.41, None, None), (164.32, None, None), (141.28, None, None), (138.5, None, None), (137.46, None, None), (135.32, None, None), (131.68, None, None), (129.64, None, None), (129.49, None, None), (128.49, None, None), (128.0, None, None), (127.46, None, None), (127.04, None, None), (124.61, None, None), (123.51, None... | 31 | 28 | 28 |
10.1039_d4sc01391c | CCCCn1c2ccc(Br)cc2c2c3cccc4c3c(cc12)C(=O)N(c1c(C)cc(C)cc1C)C4=O | 4 | 4 | [0.13890835 0.18710938 0.32752546 0.38046877] | [0.38275741 0.17705079 0.88094957 0.36757814] | 1H NMR | 500 MHz | CDCl3 | 9.08 (dd, J = 8.4, 1.1 Hz, 1H), 8.88 (s, 1H), 8.78 (d, J = 1.8 Hz, 1H), 8.66 (dd, J = 7.3, 1.1 Hz, 1H), 8.00 (dd, J = 8.3, 7.3 Hz, 1H), 7.72 (dd, J = 8.8, 1.8 Hz, 1H), 7.54 (d, J = 8.7 Hz, 1H), 7.06 (s, 2H), 4.56 (t, J = 7.3 Hz, 2H), 2.38 (s, 3H), 2.15 (s, 6H), 1.99-1.90 (m, 2H), 1.47-1.39 (m, 2H), 0.97 (t, J = 7.4 Hz,... | null | [('dd', ['8.4Hz', '1.1Hz'], '1H', 9.08, 9.08), ('s', [], '1H', 8.88, 8.88), ('d', ['1.8Hz'], '1H', 8.78, 8.78), ('dd', ['7.3Hz', '1.1Hz'], '1H', 8.66, 8.66), ('dd', ['8.3Hz', '7.3Hz'], '1H', 8.0, 8.0), ('dd', ['8.8Hz', '1.8Hz'], '1H', 7.72, 7.72), ('d', ['8.7Hz'], '1H', 7.54, 7.54), ('s', [], '2H', 7.06, 7.06), ('t', [... | 27 | 14 | 27 |
10.1039_d4sc01391c | CCCCn1c2ccc(Br)cc2c2c3cccc4c3c(cc12)C(=O)N(c1c(C)cc(C)cc1C)C4=O | 4 | 4 | [0.13890835 0.18710938 0.32752546 0.38046877] | [0.38275741 0.17705079 0.88094957 0.36757814] | 13C NMR | 126 MHz | CDCl3 | 164.20, 164.14, 139.80, 138.58, 137.88, 135.29, 131.56, 129.76, 129.51, 129.34, 128.36, 128.27, 127.86, 125.63, 124.67, 124.05, 123.61, 120.96, 119.19, 116.88, 114.03, 111.76, 43.71, 31.80, 21.36, 20.63, 18.00, 13.92 | null | [(164.2, None, None), (164.14, None, None), (139.8, None, None), (138.58, None, None), (137.88, None, None), (135.29, None, None), (131.56, None, None), (129.76, None, None), (129.51, None, None), (129.34, None, None), (128.36, None, None), (128.27, None, None), (127.86, None, None), (125.63, None, None), (124.67, None... | 31 | 28 | 28 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2ccccc21 | 2 | 2 | [0.14940243 0.37421876 0.23943051 0.42890626] | [0.14857395 0.26093751 0.84946742 0.34765629] | 1H NMR | 500 MHz | CDCl3 | 9.17 (s, 1H), 7.37 (d, J = 7.5 Hz, 1H), 7.21 (t, J = 7.8 Hz, 1H), 6.99 (t, J = 7.3 Hz, 1H), 6.89 (d, J = 8.0 Hz, 1H), 4.25-4.33 (m, 2H), 4.23 (d, J = 4.0 Hz, 1H), 3.96-4.07 (m, 3H), 1.29 (t, J = 7.0 Hz, 3H), 1.01 (t, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 9.17, 9.17), ('d', ['7.5Hz'], '1H', 7.37, 7.37), ('t', ['7.8Hz'], '1H', 7.21, 7.21), ('t', ['7.3Hz'], '1H', 6.99, 6.99), ('d', ['8.0Hz'], '1H', 6.89, 6.89), ('m', [], '2H', 4.33, 4.25), ('d', ['4.0Hz'], '1H', 4.23, 4.23), ('m', [], '3H', 4.07, 3.96), ('t', ['7.0Hz'], '3H', 1.29, 1.29), ('t', ['7.0Hz'],... | 17 | 9 | 17 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2ccccc21 | 2 | 2 | [0.14940243 0.37421876 0.23943051 0.42890626] | [0.14857395 0.26093751 0.84946742 0.34765629] | 13C NMR | 125 MHz | CDCl3 | 178.0, 168.1, 167.0, 142.1, 128.6, 126.2, 125.2, 122.5, 109.9, 62.0, 61.8, 52.2, 45.2, 14.0, 13.6 | null | [(178.0, None, None), (168.1, None, None), (167.0, None, None), (142.1, None, None), (128.6, None, None), (126.2, None, None), (125.2, None, None), (122.5, None, None), (109.9, None, None), (62.0, None, None), (61.8, None, None), (52.2, None, None), (45.2, None, None), (14.0, None, None), (13.6, None, None)] | 15 | 12 | 15 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2ccc(F)cc21 | 2 | 2 | [0.14967859 0.58046876 0.25379082 0.63046881] | [0.14581235 0.57500003 0.84946742 0.80234381] | 1H NMR | 500 MHz | CDCl3 | 9.03 (s, 1H), 7.19 (dd, J = 8.5, 1.5 Hz, 1H), 6.91-6.95 (m, 1H), 6.82 (dd, J = 8.5, 4.5 Hz, 1H), 4.27-4.35 (m, 2H), 4.22 (d, J = 4.0 Hz, 1H), 4.00-4.08 (m, 3H), 1.32 (t, J = 7.0 Hz, 3H), 1.04 (t, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 9.03, 9.03), ('dd', ['8.5Hz', '1.5Hz'], '1H', 7.19, 7.19), ('m', [], '1H', 6.95, 6.91), ('dd', ['8.5Hz', '4.5Hz'], '1H', 6.82, 6.82), ('m', [], '2H', 4.35, 4.27), ('d', ['4.0Hz'], '1H', 4.22, 4.22), ('m', [], '3H', 4.08, 4.0), ('t', ['7.0Hz'], '3H', 1.32, 1.32), ('t', ['7.0Hz'], '3H', 1.04, 1.04)] | 16 | 8 | 16 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2ccc(F)cc21 | 2 | 2 | [0.14967859 0.58046876 0.25379082 0.63046881] | [0.14581235 0.57500003 0.84946742 0.80234381] | 13C NMR | 125 MHz | CDCl3 | 177.7, 168.0, 166.7, 158.9 (d, 1JC-F = 238.8 Hz), 138.0, 127.8 (d, 3JC-F = 8.8 Hz), 115.0 (d, 2JC-F = 22.5 Hz), 113.5 (d, 2JC-F = 26.3 Hz), 110.3 (d, 3JC-F = 8.8 Hz), 62.1, 61.9, 52.1, 45.6, 14.0, 13.7 | null | [(177.7, None, None), (168.0, None, None), (166.7, None, None), (158.9, 'd', 238.8), (138.0, None, None), (127.8, 'd', 8.8), (115.0, 'd', 22.5), (113.5, 'd', 26.3), (110.3, 'd', 8.8), (62.1, None, None), (61.9, None, None), (52.1, None, None), (45.6, None, None), (14.0, None, None), (13.7, None, None)] | 15 | 12 | 15 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2ccc(Br)cc21 | 3 | 3 | [0.14967859 0.20625001 0.26235178 0.26328127] | [0.14802163 0.09345704 0.84836274 0.17919924] | 13C NMR | 125 MHz | CDCl3 | 177.4, 167.9, 166.7, 140.6, 128.6, 127.9(1), 127.8(6), 125.7, 110.8, 62.2, 62.0, 52.1, 45.3, 14.0, 13.7 | null | [(177.4, None, None), (167.9, None, None), (166.7, None, None), (140.6, None, None), (128.6, None, None), (127.9, None, None), (127.8, None, None), (125.7, None, None), (110.8, None, None), (62.2, None, None), (62.0, None, None), (52.1, None, None), (45.3, None, None), (14.0, None, None), (13.7, None, None)] | 15 | 12 | 15 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2ccc(Br)cc21 | 3 | 3 | [0.14967859 0.20625001 0.26235178 0.26328127] | [0.14802163 0.09345704 0.84836274 0.17919924] | 1H NMR | 500 MHz | CDCl3 | 8.92 (br s, 1H), 7.53 (s, 1H), 7.34-7.37 (m, 1H), 6.77 (d, J = 8.5 Hz, 1H), 4.26-4.35 (m, 2H), 4.21 (d, J = 3.5 Hz, 1H), 4.02-4.09 (m, 3H), 1.32 (t, J = 7.0 Hz, 3H), 1.05 (t, J = 7.0 Hz, 3H) | null | [('brs', [], '1H', 8.92, 8.92), ('s', [], '1H', 7.53, 7.53), ('m', [], '1H', 7.37, 7.34), ('d', ['8.5Hz'], '1H', 6.77, 6.77), ('m', [], '2H', 4.35, 4.26), ('d', ['3.5Hz'], '1H', 4.21, 4.21), ('m', [], '3H', 4.09, 4.02), ('t', ['7.0Hz'], '3H', 1.32, 1.32), ('t', ['7.0Hz'], '3H', 1.05, 1.05)] | 16 | 8 | 16 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2ccc(Br)cc21 | 3 | 3 | [0.14967859 0.20625001 0.26235178 0.26328127] | [0.14802163 0.09345704 0.84836274 0.17919924] | 13C NMR | 125 MHz | CDCl3 | 177.2, 167.9, 166.7, 141.1, 131.6, 128.5, 128.3, 115.1, 111.2, 62.2, 62.0, 52.1, 45.2, 14.0, 13.7 | null | [(177.2, None, None), (167.9, None, None), (166.7, None, None), (141.1, None, None), (131.6, None, None), (128.5, None, None), (128.3, None, None), (115.1, None, None), (111.2, None, None), (62.2, None, None), (62.0, None, None), (52.1, None, None), (45.2, None, None), (14.0, None, None), (13.7, None, None)] | 15 | 12 | 15 |
10.1039_d4ob01640h | c1(C)ccc2c(c1)C(C(C(=O)OCC)C(=O)OCC)C(=O)N2 | 3 | 3 | [0.14967859 0.40859376 0.26373258 0.46484379] | [0.14636467 0.40742188 0.84836274 0.58789066] | 1H NMR | 500 MHz | CDCl3 | 8.96 (s, 1H), 7.19 (s, 1H), 7.01 (d, J = 8.0 Hz, 1H), 6.77 (d, J = 8.0 Hz, 1H), 4.26-4.33 (m, 2H), 4.21 (d, J = 3.5 Hz, 1H), 3.99-4.07 (m, 3H), 2.29 (s, 3H), 1.30 (t, J = 7.0 Hz, 3H), 1.01 (t, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 8.96, 8.96), ('s', [], '1H', 7.19, 7.19), ('d', ['8.0Hz'], '1H', 7.01, 7.01), ('d', ['8.0Hz'], '1H', 6.77, 6.77), ('m', [], '2H', 4.33, 4.26), ('d', ['3.5Hz'], '1H', 4.21, 4.21), ('m', [], '3H', 4.07, 3.99), ('s', [], '3H', 2.29, 2.29), ('t', ['7.0Hz'], '3H', 1.3, 1.3), ('t', ['7.0Hz'], '3H', 1.01, 1.0... | 19 | 9 | 19 |
10.1039_d4ob01640h | c1(C)ccc2c(c1)C(C(C(=O)OCC)C(=O)OCC)C(=O)N2 | 3 | 3 | [0.14967859 0.40859376 0.26373258 0.46484379] | [0.14636467 0.40742188 0.84836274 0.58789066] | 13C NMR | 125 MHz | CDCl3 | 177.9, 168.2, 167.0, 139.6, 131.9, 128.9, 126.2, 125.9, 109.5, 61.9, 61.7, 52.2, 45.3, 21.2, 14.0, 13.6 | null | [(177.9, None, None), (168.2, None, None), (167.0, None, None), (139.6, None, None), (131.9, None, None), (128.9, None, None), (126.2, None, None), (125.9, None, None), (109.5, None, None), (61.9, None, None), (61.7, None, None), (52.2, None, None), (45.3, None, None), (21.2, None, None), (14.0, None, None), (13.6, Non... | 16 | 13 | 16 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2cccc(Cl)c21 | 3 | 3 | [0.14940243 0.61328125 0.23943051 0.66796882] | [0.1474693 0.61093756 0.85001971 0.81562504] | 1H NMR | 500 MHz | CDCl3 | 8.60 (s, 1H), 7.17 (td, J = 8.0, 1.0 Hz, 1H), 6.95 (dd, J = 8.0, 1.0 Hz, 1H), 6.78 (d, J = 7.5 Hz, 1H), 4.72 (d, J = 4.5 Hz, 1H), 4.31-4.40 (m, 2H), 4.22 (d, J = 4.5 Hz, 1H), 4.10-4.17 (m, 1H), 3.98-4.04 (m, 1H), 1.35 (t, J = 7.0 Hz, 3H), 1.11 (t, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 8.6, 8.6), ('td', ['8.0Hz', '1.0Hz'], '1H', 7.17, 7.17), ('dd', ['8.0Hz', '1.0Hz'], '1H', 6.95, 6.95), ('d', ['7.5Hz'], '1H', 6.78, 6.78), ('d', ['4.5Hz'], '1H', 4.72, 4.72), ('m', [], '2H', 4.4, 4.31), ('d', ['4.5Hz'], '1H', 4.22, 4.22), ('m', [], '1H', 4.17, 4.1), ('m', [], '1H', 4.04, 3.98), ('t', [... | 16 | 8 | 16 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2cccc(Cl)c21 | 3 | 3 | [0.14940243 0.61328125 0.23943051 0.66796882] | [0.1474693 0.61093756 0.85001971 0.81562504] | 13C NMR | 125 MHz | CDCl3 | 176.5, 167.6, 166.8, 143.9, 130.4, 130.1, 123.6, 122.8, 108.6, 62.2, 61.6, 50.3, 45.3, 14.0, 13.8 | null | [(176.5, None, None), (167.6, None, None), (166.8, None, None), (143.9, None, None), (130.4, None, None), (130.1, None, None), (123.6, None, None), (122.8, None, None), (108.6, None, None), (62.2, None, None), (61.6, None, None), (50.3, None, None), (45.3, None, None), (14.0, None, None), (13.8, None, None)] | 15 | 12 | 15 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2c(F)cccc21 | 4 | 4 | [0.14940243 0.45546876 0.23943051 0.51171879] | [0.1474693 0.45468752 0.84836274 0.65859376] | 1H NMR | 500 MHz | CDCl3 | 8.96 (s, 1H), 7.19 (d, J = 7.5 Hz, 1H), 7.00-7.03 (m, 1H), 6.94-6.98 (m, 1H), 4.25-4.34 (m, 3H), 4.10 (d, J = 3.5 Hz, 1H), 3.99-4.09 (m, 2H), 1.30 (t, J = 7.0 Hz, 3H), 1.03 (t, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 8.96, 8.96), ('d', ['7.5Hz'], '1H', 7.19, 7.19), ('m', [], '1H', 7.03, 7.0), ('m', [], '1H', 6.98, 6.94), ('m', [], '3H', 4.34, 4.25), ('d', ['3.5Hz'], '1H', 4.1, 4.1), ('m', [], '2H', 4.09, 3.99), ('t', ['7.0Hz'], '3H', 1.3, 1.3), ('t', ['7.0Hz'], '3H', 1.03, 1.03)] | 16 | 8 | 16 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2c(F)cccc21 | 4 | 4 | [0.14940243 0.45546876 0.23943051 0.51171879] | [0.1474693 0.45468752 0.84836274 0.65859376] | 13C NMR | 125 MHz | CDCl3 | 176.9, 167.9, 166.7, 147.0 (d, 1JC-F = 242.5 Hz), 129.3 (d, 2JC-F = 12.5 Hz), 128.9, 123.1 (d, 3JC-F = 6.3 Hz), 120.9 (d, 3JC-F = 2.5 Hz), 115.7 (d, 2JC-F = 16.3 Hz), 62.1, 61.9, 52.1, 45.4, 14.0, 13.6 | null | [(176.9, None, None), (167.9, None, None), (166.7, None, None), (147.0, 'd', 242.5), (129.3, 'd', 12.5), (128.9, None, None), (123.1, 'd', 6.3), (120.9, 'd', 2.5), (115.7, 'd', 16.3), (62.1, None, None), (61.9, None, None), (52.1, None, None), (45.4, None, None), (14.0, None, None), (13.6, None, None)] | 15 | 12 | 15 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2c(Br)cccc21 | 4 | 4 | [0.14912627 0.68125006 0.240259 0.73828132] | [0.14857395 0.68359382 0.84781045 0.86328132] | 1H NMR | 500 MHz | CDCl3 | 8.22 (s, 1H), 7.34-7.37 (m, 2H), 6.90 (t, J = 8.0 Hz, 1H), 4.25-4.34 (m, 2H), 4.24 (d, J = 3.0 Hz, 1H), 4.14 (d, J = 3.5 Hz, 1H), 4.03-4.09 (m, 1H), 3.95-4.02 (m, 1H), 1.30 (t, J = 7.0 Hz, 3H), 1.00 (t, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 8.22, 8.22), ('m', [], '2H', 7.37, 7.34), ('t', ['8.0Hz'], '1H', 6.9, 6.9), ('m', [], '2H', 4.34, 4.25), ('d', ['3.0Hz'], '1H', 4.24, 4.24), ('d', ['3.5Hz'], '1H', 4.14, 4.14), ('m', [], '1H', 4.09, 4.03), ('m', [], '1H', 4.02, 3.95), ('t', ['7.0Hz'], '3H', 1.3, 1.3), ('t', ['7.0Hz'], '3H', 1.0, 1.0)] | 16 | 8 | 16 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)Nc2c(Br)cccc21 | 4 | 4 | [0.14912627 0.68125006 0.240259 0.73828132] | [0.14857395 0.68359382 0.84781045 0.86328132] | 13C NMR | 125 MHz | CDCl3 | 175.9, 167.9, 166.6, 141.3, 131.3, 127.5, 124.2, 123.8, 102.7, 62.1, 61.9, 52.2, 46.3, 14.0, 13.6 | null | [(175.9, None, None), (167.9, None, None), (166.6, None, None), (141.3, None, None), (131.3, None, None), (127.5, None, None), (124.2, None, None), (123.8, None, None), (102.7, None, None), (62.1, None, None), (61.9, None, None), (52.2, None, None), (46.3, None, None), (14.0, None, None), (13.6, None, None)] | 15 | 12 | 15 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)N(Cc2ccccc2)c2ccccc21 | 5 | 5 | [0.14940243 0.08652344 0.23915434 0.14531251] | [0.14691699 0.09375001 0.84836274 0.3203125 ] | 1H NMR | 500 MHz | CDCl3 | 7.40 (d, J = 7.5 Hz, 1H), 7.36 (d, J = 7.5 Hz, 2H), 7.30-7.33 (m, 2H), 7.24-7.27 (m, 1H), 7.16 (t, J = 7.5 Hz, 1H), 6.98 (t, J = 7.5 Hz, 1H), 6.72 (d, J = 8.0 Hz, 1H), 4.93 (q, J = 15.5 Hz, 2H), 4.23-4.34 (m, 3H), 4.13 (d, J = 3.5 Hz, 1H), 3.98-4.05 (m, 1H), 3.88-3.94 (m, 1H), 1.28 (t, J = 7.0 Hz, 3H), 0.87 (t, J = 7.0... | null | [('d', ['7.5Hz'], '1H', 7.4, 7.4), ('d', ['7.5Hz'], '2H', 7.36, 7.36), ('m', [], '2H', 7.33, 7.3), ('m', [], '1H', 7.27, 7.24), ('t', ['7.5Hz'], '1H', 7.16, 7.16), ('t', ['7.5Hz'], '1H', 6.98, 6.98), ('d', ['8.0Hz'], '1H', 6.72, 6.72), ('q', ['15.5Hz'], '2H', 4.93, 4.93), ('m', [], '3H', 4.34, 4.23), ('d', ['3.5Hz'], '... | 23 | 12 | 23 |
10.1039_d4ob01640h | C(C(=O)OCC)(C(=O)OCC)C1C(=O)N(Cc2ccccc2)c2ccccc21 | 5 | 5 | [0.14940243 0.08652344 0.23915434 0.14531251] | [0.14691699 0.09375001 0.84836274 0.3203125 ] | 13C NMR | 125 MHz | CDCl3 | 175.4, 168.2, 167.0, 143.8, 135.8, 128.7, 128.5, 127.7, 127.6, 125.7, 125.0, 122.6, 109.0, 62.0, 61.7, 52.3, 44.7, 44.1, 14.1, 13.6 | null | [(175.4, None, None), (168.2, None, None), (167.0, None, None), (143.8, None, None), (135.8, None, None), (128.7, None, None), (128.5, None, None), (127.7, None, None), (127.6, None, None), (125.7, None, None), (125.0, None, None), (122.6, None, None), (109.0, None, None), (62.0, None, None), (61.7, None, None), (52.3,... | 22 | 17 | 20 |
10.1039_d4ob01640h | C(=O)(OCC)C(C(=O)OCC)C1C(=O)N(C)c2ccccc21 | 5 | 5 | [0.14967859 0.34609376 0.23970666 0.40468751] | [0.1474693 0.34570316 0.84946742 0.52695315] | 1H NMR | 500 MHz | CDCl3 | 7.33 (d, J = 7.5 Hz, 1H), 7.22 (t, J = 7.8 Hz, 1H), 6.96 (t, J = 7.5 Hz, 1H), 6.75 (d, J = 8.0 Hz, 1H), 4.16-4.25 (m, 2H), 4.14 (d, J = 4.0 Hz, 1H), 3.88-3.96 (m, 3H), 3.16 (s, 3H), 1.22 (t, J = 7.0 Hz, 3H), 0.92 (t, J = 7.0 Hz, 3H) | null | [('d', ['7.5Hz'], '1H', 7.33, 7.33), ('t', ['7.8Hz'], '1H', 7.22, 7.22), ('t', ['7.5Hz'], '1H', 6.96, 6.96), ('d', ['8.0Hz'], '1H', 6.75, 6.75), ('m', [], '2H', 4.25, 4.16), ('d', ['4.0Hz'], '1H', 4.14, 4.14), ('m', [], '3H', 3.96, 3.88), ('s', [], '3H', 3.16, 3.16), ('t', ['7.0Hz'], '3H', 1.22, 1.22), ('t', ['7.0Hz'],... | 19 | 9 | 19 |
10.1039_d4ob01640h | C(=O)(OCC)C(C(=O)OCC)C1C(=O)N(C)c2ccccc21 | 5 | 5 | [0.14967859 0.34609376 0.23970666 0.40468751] | [0.1474693 0.34570316 0.84946742 0.52695315] | 13C NMR | 125 MHz | CDCl3 | 174.3, 167.0, 165.9, 143.7, 127.6, 124.6, 123.9, 121.5, 106.9, 60.9, 60.6, 51.3, 43.6, 25.4, 13.0, 12.7 | null | [(174.3, None, None), (167.0, None, None), (165.9, None, None), (143.7, None, None), (127.6, None, None), (124.6, None, None), (123.9, None, None), (121.5, None, None), (106.9, None, None), (60.9, None, None), (60.6, None, None), (51.3, None, None), (43.6, None, None), (25.4, None, None), (13.0, None, None), (12.7, Non... | 16 | 13 | 16 |
10.1039_d4ob01640h | C(=O)(OC(C)C)C(C(=O)OC(C)C)C1C(=O)Nc2ccccc21 | 5 | 5 | [0.14940243 0.55156253 0.2416398 0.60781255] | [0.14802163 0.55000004 0.84891508 0.75312504] | 1H NMR | 500 MHz | CDCl3 | 8.82 (s, 1H), 7.43 (d, J = 7.5 Hz, 1H), 7.21 (t, J = 7.5 Hz, 1H), 6.99 (td, J = 7.5, 0.5 Hz, 1H), 6.87 (d, J = 7.5 Hz, 1H), 5.12-5.17 (m, 1H), 4.83-4.88 (m, 1H), 4.19 (d, J = 3.5 Hz, 1H), 4.04 (d, J = 3.0 Hz, 1H), 1.28 (t, J = 6.3 Hz, 6H), 1.06 (d, J = 6.5 Hz, 3H), 0.92 (d, J = 6.0 Hz, 3H) | null | [('s', [], '1H', 8.82, 8.82), ('d', ['7.5Hz'], '1H', 7.43, 7.43), ('t', ['7.5Hz'], '1H', 7.21, 7.21), ('td', ['7.5Hz', '0.5Hz'], '1H', 6.99, 6.99), ('d', ['7.5Hz'], '1H', 6.87, 6.87), ('m', [], '1H', 5.17, 5.12), ('m', [], '1H', 4.88, 4.83), ('d', ['3.5Hz'], '1H', 4.19, 4.19), ('d', ['3.0Hz'], '1H', 4.04, 4.04), ('t', ... | 21 | 9 | 21 |
10.1039_d4ob01640h | C(=O)(OC(C)C)C(C(=O)OC(C)C)C1C(=O)Nc2ccccc21 | 5 | 5 | [0.14940243 0.55156253 0.2416398 0.60781255] | [0.14802163 0.55000004 0.84891508 0.75312504] | 13C NMR | 125 MHz | CDCl3 | 177.9, 167.7, 166.5, 142.1, 128.6, 126.3, 125.5, 122.5, 109.7, 69.7, 69.6, 52.5, 45.2, 21.7, 21.5, 21.4, 21.0 | null | [(177.9, None, None), (167.7, None, None), (166.5, None, None), (142.1, None, None), (128.6, None, None), (126.3, None, None), (125.5, None, None), (122.5, None, None), (109.7, None, None), (69.7, None, None), (69.6, None, None), (52.5, None, None), (45.2, None, None), (21.7, None, None), (21.5, None, None), (21.4, Non... | 17 | 12 | 17 |
10.1039_d4ob01640h | C(=O)(OCc1ccccc1)C(C(=O)OCc1ccccc1)C1C(=O)Nc2ccccc21 | 5 | 5 | [0.14967859 0.77968751 0.2416398 0.82656251] | [0.14802163 0.77812503 0.84836274 0.91093753] | 1H NMR | 500 MHz | CDCl3 | 8.41 (s, 1H), 7.28-7.32 (m, 5H), 7.23-7.26 (m, 4H), 7.16 (t, J = 7.5 Hz, 1H), 7.10-7.12 (m, 2H), 6.92 (td, J = 7.5, 1.0 Hz, 1H), 6.73 (d, J = 7.5 Hz, 1H), 5.19-5.25 (m, 2H), 4.95-5.01 (m, 2H), 4.32 (d, J = 4.0 Hz, 1H), 4.07 (d, J = 3.5 Hz, 1H) | null | [('s', [], '1H', 8.41, 8.41), ('m', [], '5H', 7.32, 7.28), ('m', [], '4H', 7.26, 7.23), ('t', ['7.5Hz'], '1H', 7.16, 7.16), ('m', [], '2H', 7.12, 7.1), ('td', ['7.5Hz', '1.0Hz'], '1H', 6.92, 6.92), ('d', ['7.5Hz'], '1H', 6.73, 6.73), ('m', [], '2H', 5.25, 5.19), ('m', [], '2H', 5.01, 4.95), ('d', ['4.0Hz'], '1H', 4.32,... | 21 | 11 | 21 |
10.1039_d4ob01640h | C(C#N)(C#N)C(C(=O)OCC)c1ccccc1 | 10 | 9 | [0.14967859 0.15820312 0.23252652 0.19843751] | [0.14691699 0.87031254 0.84946742 0.90781256] | 1H NMR | 500 MHz | CDCl3 | 7.45-7.47 (m, 3H), 7.35-7.38 (m, 2H), 4.40 (d, J = 9.0 Hz, 1H), 4.30-4.37 (m, 1H), 4.23-4.30 (m, 1H), 4.21 (d, J = 9.0 Hz, 1H), 1.28 (t, J = 7.0 Hz, 3H) | null | [('m', [], '3H', 7.47, 7.45), ('m', [], '2H', 7.38, 7.35), ('d', ['9.0Hz'], '1H', 4.4, 4.4), ('m', [], '1H', 4.37, 4.3), ('m', [], '1H', 4.3, 4.23), ('d', ['9.0Hz'], '1H', 4.21, 4.21), ('t', ['7.0Hz'], '3H', 1.28, 1.28)] | 12 | 7 | 12 |
10.1039_d4ob01640h | C(C#N)(C#N)C(C(=O)OCC)c1ccccc1 | 10 | 9 | [0.14967859 0.15820312 0.23252652 0.19843751] | [0.14691699 0.87031254 0.84946742 0.90781256] | 13C NMR | 125 MHz | CDCl3 | 168.6, 131.7, 129.9, 129.7, 128.2, 111.5, 110.9, 63.0, 51.9, 27.0, 13.9 | null | [(168.6, None, None), (131.7, None, None), (129.9, None, None), (129.7, None, None), (128.2, None, None), (111.5, None, None), (110.9, None, None), (63.0, None, None), (51.9, None, None), (27.0, None, None), (13.9, None, None)] | 13 | 10 | 11 |
10.1039_d4ob01640h | C(C#N)(C#N)C(C(=O)OC)c1ccccc1 | 10 | 10 | [0.14912627 0.33984379 0.23528812 0.38007813] | [0.14691699 0.33632814 0.84836274 0.4917969 ] | 1H NMR | 500 MHz | CDCl3 | 7.44-7.45 (m, 3H), 7.32-7.34 (m, 2H), 4.39 (d, J = 8.5 Hz, 1H), 4.21 (d, J = 8.5 Hz, 1H), 3.81 (s, 3H) | null | [('m', [], '3H', 7.45, 7.44), ('m', [], '2H', 7.34, 7.32), ('d', ['8.5Hz'], '1H', 4.39, 4.39), ('d', ['8.5Hz'], '1H', 4.21, 4.21), ('s', [], '3H', 3.81, 3.81)] | 10 | 6 | 10 |
10.1039_d4ob01640h | C(C#N)(C#N)C(C(=O)OC)c1ccccc1 | 10 | 10 | [0.14912627 0.33984379 0.23528812 0.38007813] | [0.14691699 0.33632814 0.84836274 0.4917969 ] | 13C NMR | 125 MHz | CDCl3 | 169.1, 131.5, 130.0, 129.7, 128.2, 111.5, 110.8, 53.6, 51.8, 27.0 | null | [(169.1, None, None), (131.5, None, None), (130.0, None, None), (129.7, None, None), (128.2, None, None), (111.5, None, None), (110.8, None, None), (53.6, None, None), (51.8, None, None), (27.0, None, None)] | 12 | 9 | 10 |
10.1039_d4ob01640h | CCOC(=O)C(c1ccc(C)cc1)C(C#N)C#N | 10 | 10 | [0.14995474 0.52031253 0.25544778 0.56562504] | [0.14691699 0.51640628 0.84836274 0.69609378] | 1H NMR | 500 MHz | CDCl3 | 7.24 (d, J = 8.0 Hz, 2H), 7.21 (d, J = 7.5 Hz, 2H), 4.35 (dd, J = 8.5, 1.5 Hz, 1H), 4.27-4.33 (m, 1H), 4.19-4.26 (m, 1H), 4.15 (d, J = 8.5 Hz, 1H), 2.37 (s, 3H), 1.25 (td, J = 7.3, 1.5 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.24, 7.24), ('d', ['7.5Hz'], '2H', 7.21, 7.21), ('dd', ['8.5Hz', '1.5Hz'], '1H', 4.35, 4.35), ('m', [], '1H', 4.33, 4.27), ('m', [], '1H', 4.26, 4.19), ('d', ['8.5Hz'], '1H', 4.15, 4.15), ('s', [], '3H', 2.37, 2.37), ('td', ['7.3Hz', '1.5Hz'], '3H', 1.25, 1.25)] | 14 | 7 | 14 |
10.1039_d4ob01640h | CCOC(=O)C(c1ccc(C)cc1)C(C#N)C#N | 10 | 10 | [0.14995474 0.52031253 0.25544778 0.56562504] | [0.14691699 0.51640628 0.84836274 0.69609378] | 13C NMR | 125 MHz | CDCl3 | 168.7, 140.0, 130.3, 128.7, 128.0, 111.7, 111.1, 62.9, 51.5, 27.1, 21.2, 13.9 | null | [(168.7, None, None), (140.0, None, None), (130.3, None, None), (128.7, None, None), (128.0, None, None), (111.7, None, None), (111.1, None, None), (62.9, None, None), (51.5, None, None), (27.1, None, None), (21.2, None, None), (13.9, None, None)] | 14 | 11 | 12 |
10.1039_d4ob01640h | C(C#N)(C#N)C(C(=O)OCC)c1ccc(Cl)cc1 | 10 | 10 | [0.15078323 0.72500001 0.25296233 0.77187501] | [0.14581235 0.72031256 0.84836274 0.87812504] | 1H NMR | 500 MHz | CDCl3 | 7.42-7.44 (m, 2H), 7.28-7.30 (m, 2H), 4.37 (d, J = 8.5 Hz, 1H), 4.28-4.34 (m, 1H), 4.22-4.28 (m, 1H), 4.17 (d, J = 8.5 Hz, 1H), 1.26 (t, J = 7.3 Hz, 3H) | null | [('m', [], '2H', 7.44, 7.42), ('m', [], '2H', 7.3, 7.28), ('d', ['8.5Hz'], '1H', 4.37, 4.37), ('m', [], '1H', 4.34, 4.28), ('m', [], '1H', 4.28, 4.22), ('d', ['8.5Hz'], '1H', 4.17, 4.17), ('t', ['7.3Hz'], '3H', 1.26, 1.26)] | 11 | 6 | 11 |
10.1039_d4ob01640h | C(C#N)(C#N)C(C(=O)OCC)c1ccc(Cl)cc1 | 10 | 10 | [0.15078323 0.72500001 0.25296233 0.77187501] | [0.14581235 0.72031256 0.84836274 0.87812504] | 13C NMR | 125 MHz | CDCl3 | 168.2, 136.2, 130.1, 129.9, 129.6, 111.3, 110.7, 63.2, 51.2, 26.9, 13.9 | null | [(168.2, None, None), (136.2, None, None), (130.1, None, None), (129.9, None, None), (129.6, None, None), (111.3, None, None), (110.7, None, None), (63.2, None, None), (51.2, None, None), (26.9, None, None), (13.9, None, None)] | 13 | 10 | 11 |
10.1039_d4ob01640h | C(C#N)(C#N)C(C(=O)OCC)c1ccc(Br)cc1 | 11 | 11 | [0.1502309 0.10146485 0.25351465 0.14482423] | [0.14857395 0.09389649 0.84891508 0.25117188] | 1H NMR | 500 MHz | CDCl3 | 7.59 (d, J = 8.0 Hz, 2H), 7.22 (d, J = 8.0 Hz, 2H), 4.38 (d, J = 8.0 Hz, 1H), 4.28-4.34 (m, 1H), 4.21-4.27 (m, 1H), 4.16 (d, J = 8.5 Hz, 1H), 1.25 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.59, 7.59), ('d', ['8.0Hz'], '2H', 7.22, 7.22), ('d', ['8.0Hz'], '1H', 4.38, 4.38), ('m', [], '1H', 4.34, 4.28), ('m', [], '1H', 4.27, 4.21), ('d', ['8.5Hz'], '1H', 4.16, 4.16), ('t', ['7.3Hz'], '3H', 1.25, 1.25)] | 11 | 6 | 11 |
10.1039_d4ob01640h | C(C#N)(C#N)C(C(=O)OCC)c1ccc(Br)cc1 | 11 | 11 | [0.1502309 0.10146485 0.25351465 0.14482423] | [0.14857395 0.09389649 0.84891508 0.25117188] | 13C NMR | 125 MHz | CDCl3 | 168.1, 132.9, 130.6, 129.9, 124.4, 111.3, 110.8, 63.3, 51.2, 26.8, 13.9 | null | [(168.1, None, None), (132.9, None, None), (130.6, None, None), (129.9, None, None), (124.4, None, None), (111.3, None, None), (110.8, None, None), (63.3, None, None), (51.2, None, None), (26.8, None, None), (13.9, None, None)] | 13 | 10 | 11 |
10.1039_d4ob01640h | C(=O)(OC)C(C)=O | 11 | 11 | [0.65394629 0.33359377 0.73458496 0.36250001] | [0.14857395 0.4089844 0.84891508 0.54257815] | 1H NMR | 500 MHz | CDCl3 | 3.88 (s, 3H), 2.49 (s, 3H) | null | [('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 2.49, 2.49)] | 6 | 2 | 6 |
10.1039_d4ob01640h | C(=O)(OC)C(C)=O | 11 | 11 | [0.65394629 0.33359377 0.73458496 0.36250001] | [0.14857395 0.4089844 0.84891508 0.54257815] | 13C NMR | 125 MHz | CDCl3 | 191.6, 161.1, 52.9, 26.6 | null | [(191.6, None, None), (161.1, None, None), (52.9, None, None), (26.6, None, None)] | 4 | 4 | 4 |
10.1039_d4ob01640h | C(=O)(OC)C1=NCCC1 | 12 | 12 | [0.1495405 0.16210938 0.22161819 0.18593751] | [0.14967859 0.15449219 0.84891508 0.21757814] | 1H NMR | 500 MHz | CDCl3 | 4.08-4.12 (m, 2H), 3.87 (s, 3H), 2.81-2.84 (m, 2H), 1.95-2.02 (m, 2H) | null | [('m', [], '2H', 4.12, 4.08), ('s', [], '3H', 3.87, 3.87), ('m', [], '2H', 2.84, 2.81), ('m', [], '2H', 2.02, 1.95)] | 9 | 4 | 9 |
10.1039_c9sc01527b | Cc1ccc(/C=C/CCC=C)cc1 | 2 | 2 | [0.1502309 0.1319336 0.266218 0.18486329] | [0.1488501 0.08906251 0.52829361 0.10214844] | 13C NMR | 100 MHz | CDCl3 | 138.20, 136.59, 135.00, 130.03, 129.19, 129.08, 125.87, 114.87, 33.66, 32.46, 21.15 | null | [(138.2, None, None), (136.59, None, None), (135.0, None, None), (130.03, None, None), (129.19, None, None), (129.08, None, None), (125.87, None, None), (114.87, None, None), (33.66, None, None), (32.46, None, None), (21.15, None, None)] | 13 | 11 | 11 |
10.1039_c9sc01527b | C=CCC/C=C/C1C=CC(CC)=CC=1 | 2 | 2 | [0.1502309 0.27910157 0.26179944 0.33378909] | [0.14912627 0.27460938 0.85167668 0.41835939] | 1H NMR | 400 MHz | CDCl3 | 7.26 (d, J = 8.2 Hz, 2H), 7.12 (d, J = 8.1 Hz, 2H), 6.38 (dt, J = 15.8, 1.4 Hz, 1H), 6.17 (dt, J = 15.8, 6.6 Hz, 1H), 5.86 (ddt, J = 17.0, 10.3, 6.4 Hz, 1H), 5.06 (dq, J = 17.2, 1.6 Hz, 1H), 4.98 (ddt, J = 10.2, 2.1, 1.2 Hz, 1H), 2.62 (q, J = 7.6 Hz, 2 H), 2.33-2.27 (m, 2H), 2.25-2.19 (m, 2H), 1.22 (t, J = 7.6 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.26, 7.26), ('d', ['8.1Hz'], '2H', 7.12, 7.12), ('dt', ['15.8Hz', '1.4Hz'], '1H', 6.38, 6.38), ('dt', ['15.8Hz', '6.6Hz'], '1H', 6.17, 6.17), ('ddt', ['17.0Hz', '10.3Hz', '6.4Hz'], '1H', 5.86, 5.86), ('dq', ['17.2Hz', '1.6Hz'], '1H', 5.06, 5.06), ('ddt', ['10.2Hz', '2.1Hz', '1.2Hz'], '1H', 4.98... | 18 | 10 | 18 |
10.1039_c9sc01527b | C=CCC/C=C/C1C=CC(CC)=CC=1 | 2 | 2 | [0.1502309 0.27910157 0.26179944 0.33378909] | [0.14912627 0.27460938 0.85167668 0.41835939] | 13C NMR | 100 MHz | CDCl3 | 143.05, 138.19, 135.26, 130.05, 129.16, 127.99, 125.94, 114.86, 33.66, 32.46, 28.58, 15.63 | null | [(143.05, None, None), (138.19, None, None), (135.26, None, None), (130.05, None, None), (129.16, None, None), (127.99, None, None), (125.94, None, None), (114.86, None, None), (33.66, None, None), (32.46, None, None), (28.58, None, None), (15.63, None, None)] | 14 | 12 | 12 |
10.1039_c9sc01527b | FC1=CC=C(/C=C/CCC=C)C=C1 | 2 | 2 | [0.15050707 0.59218751 0.25682858 0.64687501] | [0.14857395 0.58984379 0.84781045 0.75156256] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 2H), 7.00-6.94 (m, 2H), 6.36 (d, J = 15.9 Hz, 1H), 6.13 (dt, J = 15.8, 6.6 Hz, 1H), 5.86 (ddt, J = 17.0, 10.1, 6.3 Hz, 1H), 5.06 (dq, J = 17.1, 1.7 Hz, 1H), 5.00 (dq, J = 10.1, 1.6 Hz, 1H), 2.33-2.27 (m, 2H), 2.25-2.20 (m, 2H) | null | [('m', [], '2H', 7.31, 7.26), ('m', [], '2H', 7.0, 6.94), ('d', ['15.9Hz'], '1H', 6.36, 6.36), ('dt', ['15.8Hz', '6.6Hz'], '1H', 6.13, 6.13), ('ddt', ['17.0Hz', '10.1Hz', '6.3Hz'], '1H', 5.86, 5.86), ('dq', ['17.1Hz', '1.7Hz'], '1H', 5.06, 5.06), ('dq', ['10.1Hz', '1.6Hz'], '1H', 5.0, 5.0), ('m', [], '2H', 2.33, 2.27),... | 13 | 8 | 13 |
10.1039_c9sc01527b | FC1=CC=C(/C=C/CCC=C)C=C1 | 2 | 2 | [0.15050707 0.59218751 0.25682858 0.64687501] | [0.14857395 0.58984379 0.84781045 0.75156256] | 13C NMR | 100 MHz | CDCl3 | 161.93 (d, J = 244.2 Hz), 138.02, 133.91 (d, J = 3.2 Hz), 129.84 (d, J = 2.2 Hz), 129.03, 127.4 (d, J = 7.7 Hz), 115.20 (d, J = 21.4 Hz), 114.97, 33.52, 32.34 | null | [(161.93, 'd', 244.2), (138.02, None, None), (133.91, 'd', 3.2), (129.84, 'd', 2.2), (129.03, None, None), (127.4, 'd', 7.7), (115.2, 'd', 21.4), (114.97, None, None), (33.52, None, None), (32.34, None, None)] | 12 | 10 | 10 |
10.1039_c9sc01527b | FC1=CC=C(/C=C/CCC=C)C=C1 | 2 | 2 | [0.15050707 0.59218751 0.25682858 0.64687501] | [0.14857395 0.58984379 0.84781045 0.75156256] | 19F NMR | 376 MHz | CDCl3 | -115.75 | null | [(-115.75, None, None)] | 1 | 1 | 1 |
10.1039_c9sc01527b | Clc1ccc(/C=C/CCC=C)cc1 | 2 | 2 | [0.1502309 0.77851567 0.26345641 0.83437501] | [0.13200436 0.77500006 0.84946742 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.24 (m, 4H), 6.34 (d, J = 15.8 Hz, 1H), 6.19 (dt, J = 15.8, 6.5 Hz, 1H), 5.85 (ddt, J = 17.0, 10.4, 6.4 Hz, 1H), 5.08-5.03 (m, 1H), 5.02-4.98 (m, 1H), 2.33-2.27 (m, 2H), 2.25-2.19 (m, 2H) | null | [('m', [], '4H', 7.25, 7.24), ('d', ['15.8Hz'], '1H', 6.34, 6.34), ('dt', ['15.8Hz', '6.5Hz'], '1H', 6.19, 6.19), ('ddt', ['17.0Hz', '10.4Hz', '6.4Hz'], '1H', 5.85, 5.85), ('m', [], '1H', 5.08, 5.03), ('m', [], '1H', 5.02, 4.98), ('m', [], '2H', 2.33, 2.27), ('m', [], '2H', 2.25, 2.19)] | 13 | 8 | 13 |
10.1039_c9sc01527b | Clc1ccc(/C=C/CCC=C)cc1 | 2 | 2 | [0.1502309 0.77851567 0.26345641 0.83437501] | [0.13200436 0.77500006 0.84946742 0.89843757] | 13C NMR | 100 MHz | CDCl3 | 137.94, 136.25, 132.43, 130.86, 129.06, 128.60, 127.17, 115.06, 33.44, 32.38 | null | [(137.94, None, None), (136.25, None, None), (132.43, None, None), (130.86, None, None), (129.06, None, None), (128.6, None, None), (127.17, None, None), (115.06, None, None), (33.44, None, None), (32.38, None, None)] | 12 | 10 | 10 |
10.1039_c9sc01527b | C(F)(F)(F)C1C=CC(/C=C/CCC=C)=CC=1 | 3 | 3 | [0.15105939 0.09296876 0.27229351 0.14843751] | [0.14360308 0.08964844 0.84946742 0.23281251] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 8.2 Hz, 2H), 7.41 (d, J = 8.1 Hz, 2H), 6.43 (d, J = 15.9 Hz, 1H), 6.33 (dt, J = 15.9, 6.3 Hz, 1H), 5.85 (ddt, J = 17.0, 10.3, 6.4 Hz, 1H), 5.07 (dq, J = 17.1, 1.7 Hz, 1H), 5.01 (ddt, J = 10.2, 1.9, 1.3 Hz, 1H), 2.37-2.31 (m, 2H), 2.28-2.22 (m, 2H) | null | [('d', ['8.2Hz'], '2H', 7.53, 7.53), ('d', ['8.1Hz'], '2H', 7.41, 7.41), ('d', ['15.9Hz'], '1H', 6.43, 6.43), ('dt', ['15.9Hz', '6.3Hz'], '1H', 6.33, 6.33), ('ddt', ['17.0Hz', '10.3Hz', '6.4Hz'], '1H', 5.85, 5.85), ('dq', ['17.1Hz', '1.7Hz'], '1H', 5.07, 5.07), ('ddt', ['10.2Hz', '1.9Hz', '1.3Hz'], '1H', 5.01, 5.01), (... | 13 | 8 | 13 |
10.1039_c9sc01527b | C(F)(F)(F)C1C=CC(/C=C/CCC=C)=CC=1 | 3 | 3 | [0.15105939 0.09296876 0.27229351 0.14843751] | [0.14360308 0.08964844 0.84946742 0.23281251] | 13C NMR | 100 MHz | CDCl3 | 141.22, 137.77, 132.97, 129.06, 128.71 (q, J = 32.2 Hz), 126.07, 125.42 (q, J = 3.8 Hz), 124.30 (q, J = 269.9 Hz), 115.17, 33.28, 32.39 | null | [(141.22, None, None), (137.77, None, None), (132.97, None, None), (129.06, None, None), (128.71, 'q', 32.2), (126.07, None, None), (125.42, 'q', 3.8), (124.3, 'q', 269.9), (115.17, None, None), (33.28, None, None), (32.39, None, None)] | 13 | 11 | 11 |
10.1039_c9sc01527b | C(F)(F)(F)C1C=CC(/C=C/CCC=C)=CC=1 | 3 | 3 | [0.15105939 0.09296876 0.27229351 0.14843751] | [0.14360308 0.08964844 0.84946742 0.23281251] | 19F NMR | 376 MHz | CDCl3 | -62.41 | null | [(-62.41, None, None)] | 3 | 1 | 1 |
10.1039_c9sc01527b | C1(C=CC=CC=1)C1C=CC(/C=C/CCC=C)=CC=1 | 3 | 3 | [0.15078323 0.26132815 0.266218 0.31679689] | [0.14802163 0.25605469 0.84836274 0.39863282] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.57 (m, 2H), 7.54-7.51 (m, 2H), 7.44-7.39 (m, 4H), 7.34-7.30 (m, 1H), 6.43 (d, J = 15.9 Hz, 1H), 6.27 (dt, J =15.8, 6.6 Hz, 1H), 5.87 (ddt, J =17.0, 10.2, 6.4, 1H), 5.07 (dq, J = 17.1, 1.6 Hz, 1H), 5.00 (ddt, J = 10.2, 2.0, 1.2 Hz, 1H), 2.36-2.30 (m, 2H), 2.28-2.21 (m, 2H) | null | [('m', [], '2H', 7.59, 7.57), ('m', [], '2H', 7.54, 7.51), ('m', [], '4H', 7.44, 7.39), ('m', [], '1H', 7.34, 7.3), ('d', ['15.9Hz'], '1H', 6.43, 6.43), ('dt', ['15.8Hz', '6.6Hz'], '1H', 6.27, 6.27), ('ddt', "['17.0Hz', '10.2Hz', '6.4Hz']", '1H', 5.87, 5.87), ('dq', ['17.1Hz', '1.6Hz'], '1H', 5.07, 5.07), ('ddt', ['10.... | 18 | 11 | 18 |
10.1039_c9sc01527b | C1(C=CC=CC=1)C1C=CC(/C=C/CCC=C)=CC=1 | 3 | 3 | [0.15078323 0.26132815 0.266218 0.31679689] | [0.14802163 0.25605469 0.84836274 0.39863282] | 13C NMR | 100 MHz | CDCl3 | 141.18, 139.98, 138.41, 137.15, 130.64, 130.10, 129.08, 127.52, 127.49, 127.22, 126.71, 115.30, 33.90, 32.84 | null | [(141.18, None, None), (139.98, None, None), (138.41, None, None), (137.15, None, None), (130.64, None, None), (130.1, None, None), (129.08, None, None), (127.52, None, None), (127.49, None, None), (127.22, None, None), (126.71, None, None), (115.3, None, None), (33.9, None, None), (32.84, None, None)] | 18 | 14 | 14 |
10.1039_c9sc01527b | CC(=O)c1ccc(/C=C/CCC=C)cc1 | 3 | 3 | [0.14967859 0.42851565 0.266218 0.48164067] | [0.14526003 0.42304688 0.84946742 0.56601565] | 1H NMR | 400 MHz | CDCl3 | 7.90-7.87 (m, 2H), 7.42-7.39 (m, 2H), 6.44 (d, J = 16.1 Hz, 1H), 6.37 (dt, J = 15.8, 6.1 Hz, 1H), 5.86 (ddt, J = 17.0, 10.2, 6.5 Hz, 1H), 5.07 (dq, J = 17.1, 1.6 Hz, 1H), 5.01 (ddt, J = 10.2, 2.1, 1.2 Hz, 1H), 2.58 (s, 3H), 2.38-2.32 (m, 2H), 2.28-2.22 (m, 2H) | null | [('m', [], '2H', 7.9, 7.87), ('m', [], '2H', 7.42, 7.39), ('d', ['16.1Hz'], '1H', 6.44, 6.44), ('dt', ['15.8Hz', '6.1Hz'], '1H', 6.37, 6.37), ('ddt', ['17.0Hz', '10.2Hz', '6.5Hz'], '1H', 5.86, 5.86), ('dq', ['17.1Hz', '1.6Hz'], '1H', 5.07, 5.07), ('ddt', ['10.2Hz', '2.1Hz', '1.2Hz'], '1H', 5.01, 5.01), ('s', [], '3H', ... | 16 | 9 | 16 |
10.1039_c9sc01527b | CC(=O)c1ccc(/C=C/CCC=C)cc1 | 3 | 3 | [0.14967859 0.42851565 0.266218 0.48164067] | [0.14526003 0.42304688 0.84946742 0.56601565] | 13C NMR | 100 MHz | CDCl3 | 197.58, 142.46, 137.77, 135.51, 133.41, 129.42, 128.74, 125.98, 115.17, 33.26, 32.50, 26.55 | null | [(197.58, None, None), (142.46, None, None), (137.77, None, None), (135.51, None, None), (133.41, None, None), (129.42, None, None), (128.74, None, None), (125.98, None, None), (115.17, None, None), (33.26, None, None), (32.5, None, None), (26.55, None, None)] | 14 | 12 | 12 |
10.1039_c9sc01527b | C(=O)(OC)C1C=CC(/C=C/CCC=C)=CC=1 | 3 | 3 | [0.15078323 0.59140627 0.28941541 0.64765629] | [0.14526003 0.58984379 0.85388599 0.73359379] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 8.4 Hz, 2H), 7.38 (d, J = 8.3 Hz, 2H), 6.44 (d, J = 15.9 Hz, 1H), 6.35 (dt, J = 15.8, 6.2 Hz, 1H), 5.86 (ddt, J = 16.9, 10.2, 6.5 Hz, 1H), 5.07 (dq, J = 17.1, 1.6, 1H), 5.01 (ddt, J = 10.2, 2.2, 1.2 Hz, 1H), 3.90 (s, 3H), 3.37-2.31 (m, 2H), 2.28-2.21 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 7.95, 7.95), ('d', ['8.3Hz'], '2H', 7.38, 7.38), ('d', ['15.9Hz'], '1H', 6.44, 6.44), ('dt', ['15.8Hz', '6.2Hz'], '1H', 6.35, 6.35), ('ddt', ['16.9Hz', '10.2Hz', '6.5Hz'], '1H', 5.86, 5.86), ('dq', "['17.1Hz', '1.6Hz']", '1H', 5.07, 5.07), ('ddt', ['10.2Hz', '2.2Hz', '1.2Hz'], '1H', 5.01, 5.01),... | 16 | 9 | 16 |
10.1039_c9sc01527b | C(=O)(OC)C1C=CC(/C=C/CCC=C)=CC=1 | 3 | 3 | [0.15078323 0.59140627 0.28941541 0.64765629] | [0.14526003 0.58984379 0.85388599 0.73359379] | 13C NMR | 100 MHz | CDCl3 | 167.29, 142.58, 138.13, 133.40, 130.20, 129.82, 128.69, 126.13, 115.46, 52.31, 33.60, 32.80 | null | [(167.29, None, None), (142.58, None, None), (138.13, None, None), (133.4, None, None), (130.2, None, None), (129.82, None, None), (128.69, None, None), (126.13, None, None), (115.46, None, None), (52.31, None, None), (33.6, None, None), (32.8, None, None)] | 14 | 12 | 12 |
10.1039_c9sc01527b | C=CCC(C=C)c1ccc2ccccc2c1 | 4 | 4 | [0.14967859 0.71640631 0.27008423 0.76640628] | [0.14912627 0.71875007 0.84946742 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.76 (m, 3H), 7.65 (s, 1H), 7.50-7.40 (m, 2H), 7.36 (dd, J = 8.5, 1.8 Hz, 1H), 6.08 (ddd, J = 17.3, 10.4, 7.2 Hz, 1H), 5.77 (ddt, J = 17.1, 10.1, 6.9 Hz, 1H), 5.12-4.95 (m, 4H), 3.55 (q, J = 7.4 Hz, 1H), 2.62-2.59 (m, 2H) | null | [('m', [], '3H', 7.83, 7.76), ('s', [], '1H', 7.65, 7.65), ('m', [], '2H', 7.5, 7.4), ('dd', ['8.5Hz', '1.8Hz'], '1H', 7.36, 7.36), ('ddd', ['17.3Hz', '10.4Hz', '7.2Hz'], '1H', 6.08, 6.08), ('ddt', ['17.1Hz', '10.1Hz', '6.9Hz'], '1H', 5.77, 5.77), ('m', [], '4H', 5.12, 4.95), ('q', ['7.4Hz'], '1H', 3.55, 3.55), ('m', [... | 16 | 13 | 16 |
10.1039_c9sc01527b | c1(C(C=C)C/C=C/c2ccccc2)ccccc1 | 5 | 5 | [0.14967859 0.59062503 0.26179944 0.64218756] | [0.1474693 0.58984379 0.84946742 0.73164067] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.15 (m, 10H), 6.38 (dt, J = 15.8, 1.4 Hz, 1H), 6.13 (dt, J = 15.8, 7.1 Hz, 1H), 6.03 (ddd, J = 16.6, 10.7, 7.4 Hz, 1H), 5.11-5.06 (m, 1H), 5.05 (dt, J = 8.4, 1.4 Hz, 1H), 3.43 (q, J = 7.4 Hz, 1H), 2.64 (tdd, J = 7.2, 2.9, 1.4 Hz, 2H) | null | [('m', [], '10H', 7.36, 7.15), ('dt', ['15.8Hz', '1.4Hz'], '1H', 6.38, 6.38), ('dt', ['15.8Hz', '7.1Hz'], '1H', 6.13, 6.13), ('ddd', ['16.6Hz', '10.7Hz', '7.4Hz'], '1H', 6.03, 6.03), ('m', [], '1H', 5.11, 5.06), ('dt', ['8.4Hz', '1.4Hz'], '1H', 5.05, 5.05), ('q', ['7.4Hz'], '1H', 3.43, 3.43), ('tdd', ['7.2Hz', '2.9Hz',... | 18 | 12 | 18 |
10.1039_c9sc01527b | c1(C(C=C)C/C=C/c2ccccc2)ccccc1 | 5 | 5 | [0.14967859 0.59062503 0.26179944 0.64218756] | [0.1474693 0.58984379 0.84946742 0.73164067] | 13C NMR | 100 MHz | CDCl3 | 143.73, 141.48, 137.67, 131.41, 128.50, 128.45, 127.69, 126.96, 126.35, 126.04, 114.65, 50.02, 39.06 | null | [(143.73, None, None), (141.48, None, None), (137.67, None, None), (131.41, None, None), (128.5, None, None), (128.45, None, None), (127.69, None, None), (126.96, None, None), (126.35, None, None), (126.04, None, None), (114.65, None, None), (50.02, None, None), (39.06, None, None)] | 18 | 14 | 13 |
10.1039_c9sc01527b | C=CCC/C=C/c1cccc(/C=C/CCC=C)c1 | 6 | 6 | [0.14940243 0.36484377 0.28775847 0.41484378] | [0.1474693 0.23808595 0.84891508 0.34433596] | 1H NMR | 400 MHz | CDCl3 | 7.29 (s, 1H), 7.24-7.16 (m, 3H), 6.39 (d, J = 15.9 Hz, 2H), 6.22 (dt, J = 15.9, 6.5 Hz, 2H), 5.92-5.82 (m, 2H), 5.09-4.98 (m, 4H), 2.34-2.28 (m, 4H), 2.26-2.20 (m, 4H) | null | [('s', [], '1H', 7.29, 7.29), ('m', [], '3H', 7.24, 7.16), ('d', ['15.9Hz'], '2H', 6.39, 6.39), ('dt', ['15.9Hz', '6.5Hz'], '2H', 6.22, 6.22), ('m', [], '2H', 5.92, 5.82), ('m', [], '4H', 5.09, 4.98), ('m', [], '4H', 2.34, 2.28), ('m', [], '4H', 2.26, 2.2)] | 22 | 9 | 22 |
10.1039_c9sc01527b | C=CCC/C=C/c1cccc(/C=C/CCC=C)c1 | 6 | 6 | [0.14940243 0.36484377 0.28775847 0.41484378] | [0.1474693 0.23808595 0.84891508 0.34433596] | 13C NMR | 100 MHz | CDCl3 | 138.11, 137.92, 130.18, 130.17, 128.61, 124.57, 123.75, 114.93, 33.56, 32.46 | null | [(138.11, None, None), (137.92, None, None), (130.18, None, None), (130.17, None, None), (128.61, None, None), (124.57, None, None), (123.75, None, None), (114.93, None, None), (33.56, None, None), (32.46, None, None)] | 18 | 10 | 10 |
10.1039_c9sc01527b | C=CCC/C=C\c1ccc(/C=C/CCC=C)cc1 | 6 | 6 | [0.1502309 0.51210939 0.30819428 0.5386719 ] | [0.14691699 0.51562504 0.84946742 0.63906251] | 1H NMR | 400 MHz | CDCl3 | 7.26 (s, 4H), 6.37 (dt, J = 15.8, 1.4 Hz, 2H), 6.20 (dt, J = 15.8, 6.6, 2H), 5.86 (ddt, J = 16.7, 10.1, 6.4, 2H), 5.06 (dq, J = 17.2, 1.6 Hz, 2H), 4.99 (ddt, J = 10.2, 2.1, 1.2 Hz, 2H), 2.33-2.28 (m, 4H), 2.26-2.18 (m, 4H) | null | [('s', [], '4H', 7.26, 7.26), ('dt', ['15.8Hz', '1.4Hz'], '2H', 6.37, 6.37), ('dt', "['15.8Hz', '6.6Hz']", '2H', 6.2, 6.2), ('ddt', "['16.7Hz', '10.1Hz', '6.4Hz']", '2H', 5.86, 5.86), ('dq', ['17.2Hz', '1.6Hz'], '2H', 5.06, 5.06), ('ddt', ['10.2Hz', '2.1Hz', '1.2Hz'], '2H', 4.99, 4.99), ('m', [], '4H', 2.33, 2.28), ('m... | 22 | 14 | 22 |
10.1039_c9sc01527b | C=CCC(C)=Cc1ccccc1 | 7 | 6 | [0.1495405 0.09238282 0.236807 0.14472657] | [0.14802163 0.76562507 0.84836274 0.89062507] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.29 (m, 2H), 7.25-7.23 (m, 2H), 7.20-7.16 (m, 1H), 6.30 (s, 1H), 5.89 (ddt, J = 17.0, 10.0, 6.8 Hz, 1H), 5.15-5.07 (m, 2H), 2.90 (dd, J = 6.8, 1.4 Hz, 2H), 1.85 (d, J = 1.4 Hz, 3H) | null | [('m', [], '2H', 7.33, 7.29), ('m', [], '2H', 7.25, 7.23), ('m', [], '1H', 7.2, 7.16), ('s', [], '1H', 6.3, 6.3), ('ddt', ['17.0Hz', '10.0Hz', '6.8Hz'], '1H', 5.89, 5.89), ('m', [], '2H', 5.15, 5.07), ('dd', ['6.8Hz', '1.4Hz'], '2H', 2.9, 2.9), ('d', ['1.4Hz'], '3H', 1.85, 1.85)] | 14 | 8 | 14 |
10.1039_c9sc01527b | C=CCC(C)=Cc1ccccc1 | 7 | 6 | [0.1495405 0.09238282 0.236807 0.14472657] | [0.14802163 0.76562507 0.84836274 0.89062507] | 13C NMR | 100 MHz | CDCl3 | 138.45, 137.29, 136.42, 128.82, 128.04, 125.98, 125.76, 116.35, 44.99, 17.86 | null | [(138.45, None, None), (137.29, None, None), (136.42, None, None), (128.82, None, None), (128.04, None, None), (125.98, None, None), (125.76, None, None), (116.35, None, None), (44.99, None, None), (17.86, None, None)] | 12 | 10 | 10 |
10.1039_c9sc01527b | C=CC/C(C)=C/c1ccc(OC)cc1 | 7 | 7 | [0.15078323 0.53671877 0.27671208 0.59375004] | [0.1474693 0.53437504 0.84891508 0.65859376] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.16 (m, 2H), 6.87-6.84 (m, 2H), 6.23 (s, 1H), 5.88 (ddt, J = 16.9, 10.0, 6.9 Hz, 1H), 5.14-5.06 (m, 2H), 3.80 (s, 3H), 2.88 (dd, J = 6.9, 1.3 Hz, 2H), 1.84 (d, J = 1.4 Hz, 3H) | null | [('m', [], '2H', 7.2, 7.16), ('m', [], '2H', 6.87, 6.84), ('s', [], '1H', 6.23, 6.23), ('ddt', ['16.9Hz', '10.0Hz', '6.9Hz'], '1H', 5.88, 5.88), ('m', [], '2H', 5.14, 5.06), ('s', [], '3H', 3.8, 3.8), ('dd', ['6.9Hz', '1.3Hz'], '2H', 2.88, 2.88), ('d', ['1.4Hz'], '3H', 1.84, 1.84)] | 16 | 8 | 16 |
10.1039_c9sc01527b | C=CC/C(C)=C/c1ccc(OC)cc1 | 7 | 7 | [0.15078323 0.53671877 0.27671208 0.59375004] | [0.1474693 0.53437504 0.84891508 0.65859376] | 13C NMR | 100 MHz | CDCl3 | 157.80, 136.60, 132.80, 129.91 125.17, 116.18, 113.83, 113.48, 55.24, 45.03, 17.80 | null | [(157.8, None, None), (129.91, None, None), (136.6, None, None), (132.8, None, None), (125.17, None, None), (116.18, None, None), (113.83, None, None), (113.48, None, None), (55.24, None, None), (45.03, None, None), (17.8, None, None)] | 13 | 11 | 11 |
10.1039_c9sc01527b | C=CCC(C)=Cc1ccc(F)cc1 | 7 | 7 | [0.15078323 0.68515631 0.25682858 0.74140629] | [0.1474693 0.68281254 0.85057205 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 7.19 (dd, J = 8.4, 5.5 Hz, 2H), 6.99 (t, J = 8.5 Hz, 2H), 6.25 (s, 1H), 5.88 (ddt, J = 17.0, 10.2, 6.9 Hz, 1H), 5.17-5.05 (m, 2H), 2.89 (d, J = 6.8 Hz, 2H), 1.82 (s, 3H) | null | [('dd', ['8.4Hz', '5.5Hz'], '2H', 7.19, 7.19), ('t', ['8.5Hz'], '2H', 6.99, 6.99), ('s', [], '1H', 6.25, 6.25), ('ddt', ['17.0Hz', '10.2Hz', '6.9Hz'], '1H', 5.88, 5.88), ('m', [], '2H', 5.17, 5.05), ('d', ['6.8Hz'], '2H', 2.89, 2.89), ('s', [], '3H', 1.82, 1.82)] | 13 | 7 | 13 |
10.1039_c9sc01527b | C=CCC(C)=Cc1ccc(F)cc1 | 7 | 7 | [0.15078323 0.68515631 0.25682858 0.74140629] | [0.1474693 0.68281254 0.85057205 0.82500003] | 19F NMR | 376 MHz | CDCl3 | -116.62 | null | [(-116.62, None, None)] | 1 | 1 | 1 |
10.1039_c9sc01527b | c1(-c2ccc(/C=C(\C)CC=C)cc2)ccccc1 | 8 | 8 | [0.14995474 0.37031251 0.26594183 0.42656253] | [0.14581235 0.36718754 0.84891508 0.50937502] | 1H NMR | 400 MHz | CDCl3 | 7.65-7.58 (m, 2H), 7.56-7.54 (m, 2H), 7.44-7.40 (m, 2H), 7.33-7.31 (m, 3H), 6.32 (s, 1H), 5.90 (ddt, J = 16.9, 10.0, 6.8 Hz, 1H), 5.16-5.08 (m, 2H), 2.92 (dd, J = 6.8, 1.4 Hz, 2H), 1.90 (d, J = 1.4 Hz, 3H) | null | [('m', [], '2H', 7.65, 7.58), ('m', [], '2H', 7.56, 7.54), ('m', [], '2H', 7.44, 7.4), ('m', [], '3H', 7.33, 7.31), ('s', [], '1H', 6.32, 6.32), ('ddt', ['16.9Hz', '10.0Hz', '6.8Hz'], '1H', 5.9, 5.9), ('m', [], '2H', 5.16, 5.08), ('dd', ['6.8Hz', '1.4Hz'], '2H', 2.92, 2.92), ('d', ['1.4Hz'], '3H', 1.9, 1.9)] | 18 | 10 | 18 |
10.1039_c9sc01527b | c1(-c2ccc(/C=C(\C)CC=C)cc2)ccccc1 | 8 | 8 | [0.14995474 0.37031251 0.26594183 0.42656253] | [0.14581235 0.36718754 0.84891508 0.50937502] | 13C NMR | 100 MHz | CDCl3 | 140.97, 138.74, 137.64, 137.53, 136.41, 129.28, 128.79, 127.16, 126.99, 126.78, 125.42, 116.46, 45.16, 18.07 | null | [(140.97, None, None), (138.74, None, None), (137.64, None, None), (137.53, None, None), (136.41, None, None), (129.28, None, None), (128.79, None, None), (127.16, None, None), (126.99, None, None), (126.78, None, None), (125.42, None, None), (116.46, None, None), (45.16, None, None), (18.07, None, None)] | 18 | 14 | 14 |
10.1039_c9sc01527b | CC(=O)c1ccc(C=C(C)CC=C)cc1 | 8 | 8 | [0.15105939 0.53671877 0.26649417 0.59375004] | [0.14470771 0.53437504 0.84781045 0.67656253] | 1H NMR | 400 MHz | CDCl3 | 7.91 (d, J = 8.4 Hz, 2H), 7.33 (d, J = 8.3 Hz, 2H), 6.32 (s, 1H), 5.88 (ddt, J = 17.0, 10.1, 6.9 Hz, 1H), 5.17-5.10 (m, 2H), 2.93 (dd, J = 6.7, 1.5 Hz, 2H), 2.59 (s, 3H), 1.89 (d, J = 1.3 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.91, 7.91), ('d', ['8.3Hz'], '2H', 7.33, 7.33), ('s', [], '1H', 6.32, 6.32), ('ddt', ['17.0Hz', '10.1Hz', '6.9Hz'], '1H', 5.88, 5.88), ('m', [], '2H', 5.17, 5.1), ('dd', ['6.7Hz', '1.5Hz'], '2H', 2.93, 2.93), ('s', [], '3H', 2.59, 2.59), ('d', ['1.3Hz'], '3H', 1.89, 1.89)] | 16 | 8 | 16 |
10.1039_c9sc01527b | CC(=O)c1ccc(C=C(C)CC=C)cc1 | 8 | 8 | [0.15105939 0.53671877 0.26649417 0.59375004] | [0.14470771 0.53437504 0.84781045 0.67656253] | 13C NMR | 100 MHz | CDCl3 | 197.69, 143.45, 140.11, 135.85, 134.69, 128.87, 128.23, 125.00, 116.81, 45.07, 26.55, 18.16 | null | [(197.69, None, None), (143.45, None, None), (140.11, None, None), (135.85, None, None), (134.69, None, None), (128.87, None, None), (128.23, None, None), (125.0, None, None), (116.81, None, None), (45.07, None, None), (26.55, None, None), (18.16, None, None)] | 14 | 12 | 12 |
10.1039_c9sc01527b | C(c1ccc(/C=C(\C)CC=C)cc1)(OC)=O | 8 | 8 | [0.1516117 0.70390628 0.29217701 0.76015626] | [0.14470771 0.70078131 0.84836274 0.84375007] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 8.4 Hz, 2H), 7.30 (d, J = 8.3 Hz, 2H), 6.32 (s, 1H), 5.88 (ddt, J = 17.0, 10.1, 6.9 Hz, 1H), 5.20-5.07 (m, 2H), 3.90 (s, 3H), 2.92 (dd, J = 6.9, 1.4 Hz, 2H), 1.87 (d, J = 1.3 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.98, 7.98), ('d', ['8.3Hz'], '2H', 7.3, 7.3), ('s', [], '1H', 6.32, 6.32), ('ddt', ['17.0Hz', '10.1Hz', '6.9Hz'], '1H', 5.88, 5.88), ('m', [], '2H', 5.2, 5.07), ('s', [], '3H', 3.9, 3.9), ('dd', ['6.9Hz', '1.4Hz'], '2H', 2.92, 2.92), ('d', ['1.3Hz'], '3H', 1.87, 1.87)] | 16 | 8 | 16 |
10.1039_c9sc01527b | C(c1ccc(/C=C(\C)CC=C)cc1)(OC)=O | 8 | 8 | [0.1516117 0.70390628 0.29217701 0.76015626] | [0.14470771 0.70078131 0.84836274 0.84375007] | 13C NMR | 100 MHz | CDCl3 | 167.04, 143.21, 139.81, 135.90, 129.39, 128.69, 127.54, 125.07, 116.75, 51.99, 45.04, 18.10 | null | [(167.04, None, None), (143.21, None, None), (139.81, None, None), (135.9, None, None), (129.39, None, None), (128.69, None, None), (127.54, None, None), (125.07, None, None), (116.75, None, None), (51.99, None, None), (45.04, None, None), (18.1, None, None)] | 14 | 12 | 12 |
10.1039_c9sc01527b | CCC(=Cc1ccccc1)CC=C | 9 | 9 | [0.14967859 0.68515631 0.2361166 0.73750004] | [0.16348657 0.68281254 0.84725811 0.80625006] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.29 (m, 2H), 7.24-7.19 (m, 3H), 6.26 (s, 1H), 5.89 (ddt, J = 16.9, 10.0, 6.9 Hz, 1H), 5.16-5.07 (m, 2H), 2.92 dd, J = 6.8, 1.3 Hz, 2 H), 2.26 (qd, J = 7.5, 0.7 Hz, 2H), 1.08 (t , J = 7.6 Hz, 3H) | null | [('m', [], '2H', 7.32, 7.29), ('m', [], '3H', 7.24, 7.19), ('s', [], '1H', 6.26, 6.26), ('ddt', ['16.9Hz', '10.0Hz', '6.9Hz'], '1H', 5.89, 5.89), ('m', [], '2H', 5.16, 5.07), ('qd', ['7.5Hz', '0.7Hz'], '2H', 2.26, 2.26), ('t', ['7.6Hz'], '3H', 1.08, 1.08)] | 16 | 9 | 16 |
10.1039_c9sc01527b | CCC(=Cc1ccccc1)CC=C | 9 | 9 | [0.14967859 0.68515631 0.2361166 0.73750004] | [0.16348657 0.68281254 0.84725811 0.80625006] | 13C NMR | 100 MHz | CDCl3 | 143.12, 138.38, 136.68, 128.56, 128.09, 126.03, 125.51, 116.29, 41.27, 23.87, 2.93 | null | [(143.12, None, None), (138.38, None, None), (136.68, None, None), (128.56, None, None), (128.09, None, None), (126.03, None, None), (125.51, None, None), (116.29, None, None), (41.27, None, None), (23.87, None, None), (2.93, None, None)] | 13 | 11 | 11 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c2c(=O)n(C)c3ccccc3c12 | 2 | 2 | [0.0947228 0.11835938 0.3032234 0.25781252] | [0.133109 0.11132813 0.90249011 0.14570313] | 1H NMR | 400 MHz | CDCl3 | 7.76 (dd, J = 8.2, 1.4 Hz, 1H), 7.56-7.43 (m, 2H), 7.34-7.30 (m, 2H), 7.25-7.16 (m, 7H), 3.76 (s, 3H), 2.34 (s, 3H) | null | [('dd', ['8.2Hz', '1.4Hz'], '1H', 7.76, 7.76), ('m', [], '2H', 7.56, 7.43), ('m', [], '2H', 7.34, 7.3), ('m', [], '7H', 7.25, 7.16), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 2.34, 2.34)] | 18 | 10 | 18 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c2c(=O)n(C)c3ccccc3c12 | 2 | 2 | [0.0947228 0.11835938 0.3032234 0.25781252] | [0.133109 0.11132813 0.90249011 0.14570313] | 13C NMR | 100 MHz | CDCl3 | 175.9, 159.1, 138.4, 135.1, 133.1, 133.04, 133.00, 132.8, 132.3 (2C), 132.0 (2C), 131.0, 129.0 (2C), 128.6, 127.8 (2C), 123.1, 122.3, 121.9, 115.6, 115.0, 113.3, 29.7, 29.4 | null | [(175.9, None, None), (159.1, None, None), (138.4, None, None), (135.1, None, None), (133.1, None, None), (133.04, None, None), (133.0, None, None), (132.8, None, None), (132.3, None, None), (132.0, None, None), (131.0, None, None), (129.0, None, None), (128.6, None, None), (127.8, None, None), (123.1, None, None), (12... | 26 | 22 | 22 |
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