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 |
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10.1002_anie.202411659 | COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3-c2ccc(I)cc2)cc1 | 3 | 3 | [0.1557541 0.67695317 0.3567984 0.7917969 ] | [0.37751038 0.67343756 0.84836274 0.79921876] | 13C NMR | 125 MHz | DMSO-d6 | 154.52, 142.06, 141.70, 139.08, 136.93, 136.89, 128.90, 124.58, 124.20, 123.74, 116.56, 114.87, 110.86, 93.00, 55.36 | null | [(154.52, None, None), (142.06, None, None), (141.7, None, None), (139.08, None, None), (136.93, None, None), (136.89, None, None), (128.9, None, None), (124.58, None, None), (124.2, None, None), (123.74, None, None), (116.56, None, None), (114.87, None, None), (110.86, None, None), (93.0, None, None), (55.36, None, No... | 46 | 15 | 15 |
10.1002_anie.201509460 | CC(=O)CCCOC(=O)c1ccccc1 | 20 | 20 | [0.52877495 0.63046875 0.69802718 0.67578125] | [0.09347591 0.68984375 0.90323168 0.88828125] | 13C NMR | 101 MHz | CDCl3 | 207.6 (C-4), 166.5 (C-6), 132.9 (C-10), 130.2 (C-7), 129.5 (C-8), 128.3 (C-9), 64.1 (C-1), 39.9 (C-3), 30.0 (C-5), 22.9 (C-2) | null | [(207.6, None, None), (166.5, None, None), (132.9, None, None), (130.2, None, None), (129.5, None, None), (128.3, None, None), (64.1, None, None), (39.9, None, None), (30.0, None, None), (22.9, None, None)] | 12 | 10 | 10 |
10.1002_anie.201509460 | CC(O)CCCOC(=O)c1ccccc1 | 21 | 21 | [0.52766872 0.08691406 0.69802718 0.13125 ] | [0.09402902 0.14648438 0.90046612 0.3265625 ] | 13C NMR | 101 MHz | CDCl3 | 166.6 (C-6), 132.9 (C-10), 130.3 (C-7), 129.5 (C-8), 128.3 (C-9), 67.6 (C-1), 64.9 (C-4), 35.5 (C-3), 25.1 (C-2), 23.6 (C-5) | null | [(166.6, None, None), (132.9, None, None), (130.3, None, None), (129.5, None, None), (128.3, None, None), (67.6, None, None), (64.9, None, None), (35.5, None, None), (25.1, None, None), (23.6, None, None)] | 12 | 10 | 10 |
10.1002_anie.201509460 | CC(F)CCCO | 21 | 21 | [0.55864299 0.7203125 0.66041557 0.753125 ] | [0.09402902 0.77265625 0.89825368 0.90234375] | 19F NMR | 376 MHz | CDCl3 | -173.2--172.6 (m, 1F, F-4) | null | [([-172.6, -173.2], 'm', [])] | 1 | 1 | 1 |
10.1002_anie.201509460 | CC(F)(F)CCCOC(=O)c1ccccc1 | 22 | 22 | [0.51937205 0.30976562 0.68419938 0.35078125] | [0.09347591 0.36132812 0.89604123 0.49101563] | 19F NMR | 376 MHz | CDCl3 | -91.4--91.7 (m, 2F, F-4) | null | [([-91.4, -91.7], 'm', [])] | 2 | 1 | 1 |
10.1002_anie.201509460 | O(CC(F)CCC)S(c1ccc(C)cc1)(=O)=O | 23 | 23 | [0.56528033 0.43945312 0.67369026 0.47382812] | [0.09402902 0.4921875 0.9037848 0.60625 ] | 19F NMR | 376 MHz | CDCl3 | -187.8--187.2 (m, 1F) | null | [([-187.8, -187.2], 'm', None)] | 1 | 1 | 1 |
10.1002_anie.201509460 | CCCC(F)CO | 23 | 23 | [0.55698365 0.77109375 0.65986246 0.80546875] | [0.09402902 0.8328125 0.9037848 0.9296875 ] | 19F NMR | 376 MHz | CDCl3 | -190.1--190.5 (m, 1F, F-2) | null | [([-190.1, -190.5], 'm', [])] | 1 | 1 | 1 |
10.1002_anie.201509460 | OCCCC(F)(F)C(F)F | 24 | 24 | [0.55864299 0.28046875 0.67258403 0.31875 ] | [0.09292279 0.34160156 0.89825368 0.62109375] | 1H NMR | 400 MHz | CDCl3 | 5.74 (tt, J = 54.0, 2.8 Hz, 1H, H-5), 3.74 (t, J = 6.2 Hz, 2H, H-1), 2.19-2.02 (m, 2H, H-3), 1.90-1.80 (m, 2H, H-2), 1.43-1.32 (m, 1H, OH) | null | [('tt', ['54.0Hz', '2.8Hz'], '1H', 5.74, 5.74), ('t', ['6.2Hz'], '2H', 3.74, 3.74), ('m', [], '2H', 2.19, 2.02), ('m', [], '2H', 1.9, 1.8), ('m', [], '1H', 1.43, 1.32)] | 8 | 5 | 8 |
10.1002_anie.201509460 | OCCCC(F)(F)C(F)F | 24 | 24 | [0.55864299 0.28046875 0.67258403 0.31875 ] | [0.09292279 0.34160156 0.89825368 0.62109375] | 19F NMR | 376 MHz | CDCl3 | -116.3 (t, J = 18.6 Hz, 2F, H-4),-135.5 (d, J = 53.8 Hz, 2F, F-5) | null | [([-116.3, -116.3], 't', ['18.6Hz']), ([-135.5, -135.5], 'd', ['53.8Hz'])] | 4 | 2 | 2 |
10.1039_c2cc35259a | C=C1COC(=O)C(C(=O)OC(C)(C)C)(c2ccc(F)cc2)C1 | 1 | 1 | [0.43006569 0.58593754 0.56715601 0.69218753] | [0.12105962 0.69453129 0.88058436 0.80156253] | 13C NMR | not_known | CDCl3 | 169.2, 168.2, 162.6 (d, 1JCF = 248 Hz), 136.4, 131.4 (d, 4JCF = 3.1 Hz), 129.4 (d, 3JCF = 8.3 Hz), 115.6 (d, 2JCF = 21.7 Hz), 112.3, 83.8, 71.3, 59.4, 36.2, 27.8 | null | [(169.2, None, None), (168.2, None, None), (162.6, 'd', 248.0), (136.4, None, None), (131.4, 'd', 3.1), (129.4, 'd', 8.3), (115.6, 'd', 21.7), (112.3, None, None), (83.8, None, None), (71.3, None, None), (59.4, None, None), (36.2, None, None), (27.8, None, None)] | 17 | 13 | 13 |
10.1039_c2cc35259a | C=C1COC(=O)C(C(=O)OC(C)(C)C)(c2ccc3c(c2)OCO3)C1 | 2 | 2 | [0.43006569 0.08701172 0.56936717 0.19169923] | [0.12105962 0.1944336 0.87892595 0.30078127] | 1H NMR | not_known | CDCl3 | 6.85 (dd, 4JHH = 1.3 Hz and 5JHH = 0.9 Hz, 1H), 6.82-6.78 (m, 2H), 5.98-5.96 (m, 2H), 5.12-5.09 (m, 1H), 5.05-5.01 (m, 1H), 4.77 (d, 2JHH = 14.7 Hz, 1H), 4.65 (d, 2JHH = 14.6 Hz, 1H), 3.42 (d, 2JHH = 16.2 Hz, 1H), 3.14 (d, 2JHH = 16.3 Hz, 1H), 1.46 (s, 9H) | null | [('dd', "['1.3Hz', '0.9Hz']", '1H', 6.85, 6.85), ('m', [], '2H', 6.82, 6.78), ('m', [], '2H', 5.98, 5.96), ('m', [], '1H', 5.12, 5.09), ('m', [], '1H', 5.05, 5.01), ('d', ['14.7Hz'], '1H', 4.77, 4.77), ('d', ['14.6Hz'], '1H', 4.65, 4.65), ('d', ['16.2Hz'], '1H', 3.42, 3.42), ('d', ['16.3Hz'], '1H', 3.14, 3.14), ('s', [... | 20 | 8 | 20 |
10.1039_c2cc35259a | C=C1COC(=O)C(C(=O)OC(C)(C)C)(c2ccc3c(c2)OCO3)C1 | 2 | 2 | [0.43006569 0.08701172 0.56936717 0.19169923] | [0.12105962 0.1944336 0.87892595 0.30078127] | 13C NMR | not_known | CDCl3 | 169.5, 168.3, 148.1, 147.6, 136.6, 129.1, 120.9, 112.0, 108.4, 108.3, 101.5, 83.6, 71.2, 59.6, 36.0, 27.9 | null | [(169.5, None, None), (168.3, None, None), (148.1, None, None), (147.6, None, None), (136.6, None, None), (129.1, None, None), (120.9, None, None), (112.0, None, None), (108.4, None, None), (108.3, None, None), (101.5, None, None), (83.6, None, None), (71.2, None, None), (59.6, None, None), (36.0, None, None), (27.9, N... | 18 | 16 | 16 |
10.1039_c2cc35259a | C=C1COC(=O)C(C(=O)OC(C)(C)C)(c2ccccc2OC)C1 | 2 | 2 | [0.42343227 0.33750002 0.57600057 0.42109376] | [0.12050684 0.42421876 0.87892595 0.51171879] | 1H NMR | not_known | CDCl3 | 7.32-7.27 (m, 1H), 7.11 (dd, 3JHH = 7.9 Hz and 4JHH = 1.6 Hz, 1H), 6.95-6.91 (m, 2H), 4.96-4.92 (m, 2H), 4.88-4.80 (m, 2H), 3.82 (s, 3H), 3.38 (d, 2JHH = 15.1 Hz, 1H), 3.21 (d, 2JHH = 15.1 Hz, 1H), 1.47 (s, 9H) | null | [('m', [], '1H', 7.32, 7.27), ('dd', "['7.9Hz', '1.6Hz']", '1H', 7.11, 7.11), ('m', [], '2H', 6.95, 6.91), ('m', [], '2H', 4.96, 4.92), ('m', [], '2H', 4.88, 4.8), ('s', [], '3H', 3.82, 3.82), ('d', ['15.1Hz'], '1H', 3.38, 3.38), ('d', ['15.1Hz'], '1H', 3.21, 3.21), ('s', [], '9H', 1.47, 1.47)] | 22 | 9 | 22 |
10.1039_c2cc35259a | C=C1COC(=O)C(C(=O)OC(C)(C)C)(c2ccccc2OC)C1 | 2 | 2 | [0.42343227 0.33750002 0.57600057 0.42109376] | [0.12050684 0.42421876 0.87892595 0.51171879] | 13C NMR | not_known | CDCl3 | 169.1, 168.4, 157.1, 137.1, 129.4, 127.9, 126.8, 120.9, 112.2, 111.9, 83.0, 72.1, 60.2, 55.7, 36.9, 27.9 | null | [(169.1, None, None), (168.4, None, None), (157.1, None, None), (137.1, None, None), (129.4, None, None), (127.9, None, None), (126.8, None, None), (120.9, None, None), (112.2, None, None), (111.9, None, None), (83.0, None, None), (72.1, None, None), (60.2, None, None), (55.7, None, None), (36.9, None, None), (27.9, No... | 18 | 16 | 16 |
10.1039_c2cc35259a | Cc1cc(C)cc(C(=O)CCC(=O)c2cc(C)cc(C)c2)c1 | 2 | 2 | [0.36815391 0.54687504 0.63127893 0.65078126] | [0.12105962 0.65468751 0.88003155 0.82343754] | 1H NMR | not_known | CDCl3 | 7.65 (s, 4H), 7.21 (s, 2H), 3.42 (s, 4H), 2.38 (s, 12H) | null | [('s', [], '4H', 7.65, 7.65), ('s', [], '2H', 7.21, 7.21), ('s', [], '4H', 3.42, 3.42), ('s', [], '12H', 2.38, 2.38)] | 22 | 4 | 22 |
10.1039_c2cc35259a | Cc1cc(C)cc(C(=O)CCC(=O)c2cc(C)cc(C)c2)c1 | 2 | 2 | [0.36815391 0.54687504 0.63127893 0.65078126] | [0.12105962 0.65468751 0.88003155 0.82343754] | 13C NMR | not_known | CDCl3 | 199.3, 138.3, 137.1, 134.9, 126.1, 32.9, 21.4 | null | [(199.3, None, None), (138.3, None, None), (137.1, None, None), (134.9, None, None), (126.1, None, None), (32.9, None, None), (21.4, None, None)] | 20 | 7 | 7 |
10.1039_c2cc35259a | C1(C=CC=CC=1)CN1C2(CC2)C[C@](C(=O)OC(C)(C)C)(C2C=CC=CC=2)C1=O | 4 | 4 | [0.43725186 0.13652345 0.56162817 0.2123047 ] | [0.12050684 0.22851564 0.88003155 0.30976563] | 1H NMR | not_known | CDCl3 | 7.59-7.55 (m, 2H), 7.37 (t, 3JHH = 7.6 Hz, 2H), 7.34-7.21 (m, 6H), 4.48 (d, 2JHH = 15.9 Hz, 1H), 4.15 (d, 2JHH = 15.8 Hz, 1H), 2.88 (d, 2JHH = 12.5 Hz, 1H), 2.64 (d, 2JHH = 12.5 Hz, 1H), 1.47 (s, 9H), 0.89 (dt, 2JHH = 10.8 Hz and 3JHH = 6.4 Hz, 1H), 0.71 (dt, 2JHH = 10.8 Hz and 3JHH = 6.4 Hz, 1H), 0.59 (dt, 2JHH = 10.1... | null | [('m', [], '2H', 7.59, 7.55), ('t', ['7.6Hz'], '2H', 7.37, 7.37), ('m', [], '6H', 7.34, 7.21), ('d', ['15.9Hz'], '1H', 4.48, 4.48), ('d', ['15.8Hz'], '1H', 4.15, 4.15), ('d', ['12.5Hz'], '1H', 2.88, 2.88), ('d', ['12.5Hz'], '1H', 2.64, 2.64), ('s', [], '9H', 1.47, 1.47), ('dt', "['10.8Hz', '6.4Hz']", '1H', 0.89, 0.89),... | 27 | 10 | 27 |
10.1039_c2cc35259a | C1(C=CC=CC=1)CN1C2(CC2)C[C@](C(=O)OC(C)(C)C)(C2C=CC=CC=2)C1=O | 4 | 4 | [0.43725186 0.13652345 0.56162817 0.2123047 ] | [0.12050684 0.22851564 0.88003155 0.30976563] | 13C NMR | not_known | CDCl3 | 171.8, 170.2, 138.0, 137.7, 128.6, 128.4, 127.52, 127.48, 127.3, 127.1, 82.4, 61.4, 42.6, 42.1, 40.7, 27.9, 7.8, 6.7 | null | [(171.8, None, None), (170.2, None, None), (138.0, None, None), (137.7, None, None), (128.6, None, None), (128.4, None, None), (127.52, None, None), (127.48, None, None), (127.3, None, None), (127.1, None, None), (82.4, None, None), (61.4, None, None), (42.6, None, None), (42.1, None, None), (40.7, None, None), (27.9, ... | 24 | 17 | 18 |
10.1039_c2cc35259a | COC(=O)C1(c2ccccc2)C(=O)N(Cc2ccccc2)C2(C1)CC2 | 4 | 4 | [0.44167414 0.55703126 0.55665314 0.63984379] | [0.12050684 0.6484375 0.88113716 0.75000007] | 1H NMR | not_known | CDCl3 | 7.55-7.50 (m, 2H), 7.38 (t, 3JHH = 7.5 Hz, 2H), 7.33-7.27 (m, 3H), 7.26-7.18 (m, 3H), 4.34 (d, 2JHH = 15.9 Hz, 1H), 4.30 (d, 2JHH = 15.9 Hz, 1H), 3.80 (s, 3H), 3.04 (d, 2JHH = 12.7 Hz, 1H), 2.57 (d, 2JHH = 12.7 Hz, 1H), 0.85-0.76 (m, 2H), 0.66-0.57 (m, 1H), 0.52-0.42 (m, 1H) | null | [('m', [], '2H', 7.55, 7.5), ('t', ['7.5Hz'], '2H', 7.38, 7.38), ('m', [], '3H', 7.33, 7.27), ('m', [], '3H', 7.26, 7.18), ('d', ['15.9Hz'], '1H', 4.34, 4.34), ('d', ['15.9Hz'], '1H', 4.3, 4.3), ('s', [], '3H', 3.8, 3.8), ('d', ['12.7Hz'], '1H', 3.04, 3.04), ('d', ['12.7Hz'], '1H', 2.57, 2.57), ('m', [], '2H', 0.85, 0.... | 21 | 10 | 21 |
10.1039_c2cc35259a | COC(=O)C1(c2ccccc2)C(=O)N(Cc2ccccc2)C2(C1)CC2 | 4 | 4 | [0.44167414 0.55703126 0.55665314 0.63984379] | [0.12050684 0.6484375 0.88113716 0.75000007] | 13C NMR | not_known | CDCl3 | 171.7, 171.3, 138.1, 137.5, 128.8, 128.7, 127.8, 127.5, 127.4, 127.1, 60.9, 53.3, 42.7, 42.4, 40.7, 7.3, 7.1 | null | [(171.7, None, None), (171.3, None, None), (138.1, None, None), (137.5, None, None), (128.8, None, None), (128.7, None, None), (127.8, None, None), (127.5, None, None), (127.4, None, None), (127.1, None, None), (60.9, None, None), (53.3, None, None), (42.7, None, None), (42.4, None, None), (40.7, None, None), (7.3, Non... | 21 | 16 | 17 |
10.1039_c2cc35259a | COC1C=CC(CN2C3(CC3)C[C@](C(OC(C)(C)C)=O)(C3C=CC=CC=3)C2=O)=CC=1 | 5 | 5 | [0.40795432 0.22460939 0.5887146 0.31445312] | [0.12050684 0.33203125 0.88003155 0.43203126] | 1H NMR | not_known | CDCl3 | 7.58-7.54 (m, 2H), 7.36 (t, 3JHH = 7.6 Hz, 2H), 7.29 (t, 3JHH = 7.5 Hz, 1H), 7.16 (d, 3JHH = 8.4 Hz, 2H), 6.82 (d, 3JHH = 8.7 Hz, 2H), 4.42 (d, 2JHH = 15.6 Hz, 1H), 4.10 (d, 2JHH = 15.5 Hz, 1H), 3.78 (s, 3H), 2.85 (d, 2JHH = 12.5 Hz, 1H), 2.61 (d, 2JHH = 12.5 Hz, 1H), 1.46 (s, 9H), 0.90 (dt, 2JHH = 10.7 Hz and 3JHH = 6... | null | [('m', [], '2H', 7.58, 7.54), ('t', ['7.6Hz'], '2H', 7.36, 7.36), ('t', ['7.5Hz'], '1H', 7.29, 7.29), ('d', ['8.4Hz'], '2H', 7.16, 7.16), ('d', ['8.7Hz'], '2H', 6.82, 6.82), ('d', ['15.6Hz'], '1H', 4.42, 4.42), ('d', ['15.5Hz'], '1H', 4.1, 4.1), ('s', [], '3H', 3.78, 3.78), ('d', ['12.5Hz'], '1H', 2.85, 2.85), ('d', ['... | 29 | 10 | 29 |
10.1039_c2cc35259a | COC1C=CC(CN2C3(CC3)C[C@](C(OC(C)(C)C)=O)(C3C=CC=CC=3)C2=O)=CC=1 | 5 | 5 | [0.40795432 0.22460939 0.5887146 0.31445312] | [0.12050684 0.33203125 0.88003155 0.43203126] | 13C NMR | not_known | CDCl3 | 171.7, 170.2, 158.9, 129.8, 129.7, 128.4, 128.3, 127.5, 127.4, 114.0, 82.3, 61.3, 55.3, 42.11, 42.09, 40.7, 27.9, 7.8, 6.6 | null | [(171.7, None, None), (170.2, None, None), (158.9, None, None), (129.8, None, None), (129.7, None, None), (128.4, None, None), (128.3, None, None), (127.5, None, None), (127.4, None, None), (114.0, None, None), (82.3, None, None), (61.3, None, None), (55.3, None, None), (42.11, None, None), (42.09, None, None), (40.7, ... | 25 | 18 | 19 |
10.1039_c2cc35259a | CC1C=CC(CN2C3(CC3)C[C@](C(OC(C)(C)C)=O)(C3C=CC=CC=3)C2=O)=CC=1 | 5 | 5 | [0.41624607 0.71718751 0.58208116 0.80937503] | [0.12105962 0.82500003 0.88500659 0.90625007] | 1H NMR | not_known | CDCl3 | 7.59-7.54 (m, 2H), 7.36 (t, 3JHH = 7.6 Hz, 2H), 7.29 (tt, 3JHH = 7.3 Hz and 4JHH = 1.2 Hz, 1H), 7.12 (d, 3JHH = 8.2 Hz, 2H), 7.09 (d, 3JHH = 8.0 Hz, 2H), 4.44 (d, 2JHH = 15.8 Hz, 1H), 4.12 (d, 2JHH = 15.6 Hz, 1H), 2.87 (d, 2JHH = 12.5 Hz, 1H), 2.62 (d, 2JHH = 12.5 Hz, 1H), 2.32 (s, 3H), 1.47 (s, 9H), 0.89 (dt, 2JHH = 1... | null | [('m', [], '2H', 7.59, 7.54), ('t', ['7.6Hz'], '2H', 7.36, 7.36), ('tt', "['7.3Hz', '1.2Hz']", '1H', 7.29, 7.29), ('d', ['8.2Hz'], '2H', 7.12, 7.12), ('d', ['8.0Hz'], '2H', 7.09, 7.09), ('d', ['15.8Hz'], '1H', 4.44, 4.44), ('d', ['15.6Hz'], '1H', 4.12, 4.12), ('d', ['12.5Hz'], '1H', 2.87, 2.87), ('d', ['12.5Hz'], '1H',... | 29 | 10 | 29 |
10.1039_c2cc35259a | CC1C=CC(CN2C3(CC3)C[C@](C(OC(C)(C)C)=O)(C3C=CC=CC=3)C2=O)=CC=1 | 5 | 5 | [0.41624607 0.71718751 0.58208116 0.80937503] | [0.12105962 0.82500003 0.88500659 0.90625007] | 13C NMR | not_known | CDCl3 | 171.7, 170.2, 138.1, 136.9, 134.7, 129.3, 128.3, 127.5, 127.4, 127.1, 82.4, 61.4, 42.4, 42.1, 40.7, 27.9, 21.1, 7.8, 6.7 | null | [(171.7, None, None), (170.2, None, None), (138.1, None, None), (136.9, None, None), (134.7, None, None), (129.3, None, None), (128.3, None, None), (127.5, None, None), (127.4, None, None), (127.1, None, None), (82.4, None, None), (61.4, None, None), (42.4, None, None), (42.1, None, None), (40.7, None, None), (27.9, No... | 25 | 18 | 19 |
10.1039_c2cc35259a | C(=O)(OCC)CCN1C2(CC2)C[C@@](C(=O)OC(C)(C)C)(C2=CC=CC=C2)C1=O | 8 | 8 | [0.43006569 0.24335938 0.56715601 0.31289064] | [0.12050684 0.33164065 0.87892595 0.43125002] | 1H NMR | not_known | CDCl3 | 7.52-7.46 (m, 2H), 7.33 (t, 3JHH = 7.5 Hz, 2H), 7.27 (tt, 3JHH = 7.3 Hz and 4JHH = 1.3 Hz, 1H), 4.11 (q, 3JHH = 7.1 Hz, 2H), 3.28 (ddd, 2JHH = 14.3 Hz and 3JHH = 8.7 and 6.1 Hz, 1H), 3.15 (ddd, 2JHH = 14.1 Hz and 3JHH = 8.8 and 6.3 Hz, 1H), 2.82 (d, 2JHH = 12.5 Hz, 1H), 2.62 (ddd, 2JHH = 16.0 Hz and 3JHH = 8.8 and 6.3 ... | null | [('m', [], '2H', 7.52, 7.46), ('t', ['7.5Hz'], '2H', 7.33, 7.33), ('tt', "['7.3Hz', '1.3Hz']", '1H', 7.27, 7.27), ('q', ['7.1Hz'], '2H', 4.11, 4.11), ('ddd', "['14.3Hz', '8.7Hz', '6.1Hz']", '1H', 3.28, 3.28), ('ddd', "['14.1Hz', '8.8Hz', '6.3Hz']", '1H', 3.15, 3.15), ('d', ['12.5Hz'], '1H', 2.82, 2.82), ('ddd', "['16.0... | 29 | 10 | 29 |
10.1039_c2cc35259a | C(=O)(OCC)CCN1C2(CC2)C[C@@](C(=O)OC(C)(C)C)(C2=CC=CC=C2)C1=O | 8 | 8 | [0.43006569 0.24335938 0.56715601 0.31289064] | [0.12050684 0.33164065 0.87892595 0.43125002] | 13C NMR | not_known | CDCl3 | 171.6, 171.5, 170.1, 138.2, 128.3, 127.44, 127.37, 82.3, 61.0, 60.7, 42.0, 40.0, 35.1, 33.1, 27.9, 14.3, 8.2, 7.1 | null | [(171.6, None, None), (171.5, None, None), (170.1, None, None), (138.2, None, None), (128.3, None, None), (127.44, None, None), (127.37, None, None), (82.3, None, None), (61.0, None, None), (60.7, None, None), (42.0, None, None), (40.0, None, None), (35.1, None, None), (33.1, None, None), (27.9, None, None), (14.3, Non... | 22 | 17 | 18 |
10.1039_c2cc35259a | C1(C=CC=CC=1)CN1C2(CC2)C[C@](C2C=CC(OC)=CC=2)(C(OC(C)(C)C)=O)C1=O | 8 | 8 | [0.43393514 0.73281251 0.56439209 0.85859379] | [0.12105962 0.86718757 0.88003155 0.89843757] | 1H NMR | not_known | CDCl3 | 7.52 (d, 3JHH = 9.0 Hz, 2H), 7.33-7.21 (m, 5H), 6.90 (d, 3JHH = 8.9 Hz, 2H), 4.48 (d, 2JHH = 15.9 Hz, 1H), 4.13 (d, 2JHH = 15.9 Hz, 1H), 3.81 (s, 3H), 2.85 (d, 2JHH = 12.4 Hz, 1H), 2.62 (d, 2JHH = 12.5 Hz, 1H), 1.47 (s, 9H), 0.89 (dt, 2JHH = 10.7 Hz and 3JHH = 6.3 Hz, 1H), 0.70 (dt, 2JHH = 10.7 Hz and 3JHH = 6.4 Hz, 1H... | null | [('d', ['9.0Hz'], '2H', 7.52, 7.52), ('m', [], '5H', 7.33, 7.21), ('d', ['8.9Hz'], '2H', 6.9, 6.9), ('d', ['15.9Hz'], '1H', 4.48, 4.48), ('d', ['15.9Hz'], '1H', 4.13, 4.13), ('s', [], '3H', 3.81, 3.81), ('d', ['12.4Hz'], '1H', 2.85, 2.85), ('d', ['12.5Hz'], '1H', 2.62, 2.62), ('s', [], '9H', 1.47, 1.47), ('dt', "['10.7... | 29 | 10 | 29 |
10.1039_c2cc35259a | C1(C=CC=CC=1)CN1C2(CC2)C[C@](C2C=CC(OC)=CC=2)(C(OC(C)(C)C)=O)C1=O | 8 | 8 | [0.43393514 0.73281251 0.56439209 0.85859379] | [0.12105962 0.86718757 0.88003155 0.89843757] | 13C NMR | not_known | CDCl3 | 172.1, 170.5, 159.0, 137.8, 128.73, 128.71, 128.67, 127.4, 127.2, 113.8, 82.3, 60.6, 55.4, 42.6, 42.0, 40.7, 28.0, 7.8, 6.7 | null | [(172.1, None, None), (170.5, None, None), (159.0, None, None), (137.8, None, None), (128.73, None, None), (128.71, None, None), (128.67, None, None), (127.4, None, None), (127.2, None, None), (113.8, None, None), (82.3, None, None), (60.6, None, None), (55.4, None, None), (42.6, None, None), (42.0, None, None), (40.7,... | 25 | 18 | 19 |
10.1039_c2cc35259a | C1(C=CC=CC=1)CN1C2(CC2)C[C@](C2C=CC(C)=CC=2)(C(OC(C)(C)C)=O)C1=O | 9 | 9 | [0.43669905 0.43789064 0.56218098 0.56445316] | [0.11940127 0.57187502 0.88445378 0.65390631] | 1H NMR | not_known | CDCl3 | 7.46 (d, 3JHH = 8.3 Hz, 2H), 7.32-7.20 (m, 5H), 7.18 (d, 3JHH = 8.5 Hz, 2H), 4.48 (d, 2JHH = 15.9 Hz, 1H), 4.14 (d, 2JHH = 15.9 Hz, 1H), 2.86 (d, 2JHH = 12.5 Hz, 1H), 2.63 (d, 2JHH = 12.5 Hz, 1H), 2.34 (s, 3H), 1.47 (s, 9H), 0.89 (dt, 2JHH = 10.8 Hz and 3JHH = 6.3 Hz, 1H), 0.70 (dt, 2JHH = 10.9 Hz and 3JHH = 6.3 Hz, 1H... | null | [('d', ['8.3Hz'], '2H', 7.46, 7.46), ('m', [], '5H', 7.32, 7.2), ('d', ['8.5Hz'], '2H', 7.18, 7.18), ('d', ['15.9Hz'], '1H', 4.48, 4.48), ('d', ['15.9Hz'], '1H', 4.14, 4.14), ('d', ['12.5Hz'], '1H', 2.86, 2.86), ('d', ['12.5Hz'], '1H', 2.63, 2.63), ('s', [], '3H', 2.34, 2.34), ('s', [], '9H', 1.47, 1.47), ('dt', "['10.... | 29 | 10 | 29 |
10.1039_c2cc35259a | C1(C=CC=CC=1)CN1C2(CC2)C[C@](C2C=CC(C)=CC=2)(C(OC(C)(C)C)=O)C1=O | 9 | 9 | [0.43669905 0.43789064 0.56218098 0.56445316] | [0.11940127 0.57187502 0.88445378 0.65390631] | 13C NMR | not_known | CDCl3 | 171.9, 170.4, 137.8, 137.1, 134.9, 129.0, 128.6, 127.4, 127.3, 127.1, 82.3, 61.0, 42.5, 42.0, 40.7, 27.9, 21.1, 7.8, 6.6 | null | [(171.9, None, None), (170.4, None, None), (137.8, None, None), (137.1, None, None), (134.9, None, None), (129.0, None, None), (128.6, None, None), (127.4, None, None), (127.3, None, None), (127.1, None, None), (82.3, None, None), (61.0, None, None), (42.5, None, None), (42.0, None, None), (40.7, None, None), (27.9, No... | 25 | 18 | 19 |
10.1039_c2cc35259a | CC(C)(C)OC(=O)[C@@]1(c2ccc(-c3ccccc3)cc2)CC2(N(Cc3ccccc3)C1=O)CC2 | 10 | 10 | [0.43669905 0.22382813 0.56218098 0.34882813] | [0.12050684 0.35742191 0.87892595 0.43945316] | 1H NMR | not_known | CDCl3 | 7.66 (d, 3JHH = 8.7 Hz, 2H), 7.63-7.58 (m, 4H), 7.44 (t, 3JHH = 7.7 Hz, 2H), 7.37-7.27 (m, 3H), 7.27-7.22 (m, 3H), 4.51 (d, 2JHH = 15.9 Hz, 1H), 4.17 (d, 2JHH = 15.9 Hz, 1H), 2.91 (d, 2JHH = 12.6 Hz, 1H), 2.70 (d, 2JHH = 12.5 Hz, 1H), 1.50 (s, 9H), 0.93 (dt, 2JHH = 10.8 Hz and 3JHH = 6.3 Hz, 1H), 0.73 (dt, 2JHH = 10.8 ... | null | [('d', ['8.7Hz'], '2H', 7.66, 7.66), ('m', [], '4H', 7.63, 7.58), ('t', ['7.7Hz'], '2H', 7.44, 7.44), ('m', [], '3H', 7.37, 7.27), ('m', [], '3H', 7.27, 7.22), ('d', ['15.9Hz'], '1H', 4.51, 4.51), ('d', ['15.9Hz'], '1H', 4.17, 4.17), ('d', ['12.6Hz'], '1H', 2.91, 2.91), ('d', ['12.5Hz'], '1H', 2.7, 2.7), ('s', [], '9H'... | 31 | 12 | 31 |
10.1039_c2cc35259a | CC(C)(C)OC(=O)[C@@]1(c2ccc(-c3ccccc3)cc2)CC2(N(Cc3ccccc3)C1=O)CC2 | 10 | 10 | [0.43669905 0.22382813 0.56218098 0.34882813] | [0.12050684 0.35742191 0.87892595 0.43945316] | 13C NMR | not_known | CDCl3 | 171.8, 170.2, 140.9, 140.3, 137.7, 137.0, 128.8, 128.7, 128.0, 127.38, 127.37, 127.2, 127.14, 127.10, 82.6, 61.2, 42.7, 42.0, 40.8, 28.0, 7.9, 6.7 | null | [(171.8, None, None), (170.2, None, None), (140.9, None, None), (140.3, None, None), (137.7, None, None), (137.0, None, None), (128.8, None, None), (128.7, None, None), (128.0, None, None), (127.38, None, None), (127.37, None, None), (127.2, None, None), (127.14, None, None), (127.1, None, None), (82.6, None, None), (6... | 30 | 21 | 22 |
10.1039_c2cc35259a | C1(C=CC=CC=1)CN1C2(CC2)C[C@](C2C=CC(F)=CC=2)(C(OC(C)(C)C)=O)C1=O | 10 | 10 | [0.43669905 0.72265632 0.56162817 0.84531256] | [0.12105962 0.85625003 0.87837324 0.90468751] | 13C NMR | not_known | CDCl3 | 171.7, 170.1, 162.2 (d, 1JCF = 246 Hz), 137.6, 133.7 (d, 4JCF = 3.1 Hz), 129.3 (d, 3JCF = 7.7 Hz), 128.7, 127.4, 127.1, 115.1 (d, 2JCF = 21.2 Hz), 82.6, 60.6, 42.6, 42.0, 40.7, 27.9, 7.9, 6.6 | null | [(171.7, None, None), (170.1, None, None), (162.2, 'd', 246.0), (137.6, None, None), (133.7, 'd', 3.1), (129.3, 'd', 7.7), (128.7, None, None), (127.4, None, None), (127.1, None, None), (115.1, 'd', 21.2), (82.6, None, None), (60.6, None, None), (42.6, None, None), (42.0, None, None), (40.7, None, None), (27.9, None, N... | 24 | 17 | 18 |
10.1039_c2cc35259a | CC(C)(C)OC([C@@]1(c2cc3c(cc2)OCO3)CC2(N(Cc3ccccc3)C1=O)CC2)=O | 11 | 11 | [0.43061847 0.40546876 0.56936717 0.52890627] | [0.11940127 0.54218754 0.88003155 0.64140628] | 1H NMR | not_known | CDCl3 | 7.33-7.20 (m, 5H), 7.17 (d, 4JHH = 2.0 Hz, 1H), 7.02 (dd, 3JHH = 8.1 Hz and 4JHH = 1.8 Hz, 1H), 6.79 (d, 3JHH = 8.1 Hz, 1H), 5.954 (d, 2JHH = 1.4 Hz, 1H), 5.947 (d, 2JHH = 1.4 Hz, 1H), 4.47 (d, 2JHH = 15.9 Hz, 1H), 4.13 (d, 2JHH = 15.9 Hz, 1H), 2.82 (d, 2JHH = 12.4 Hz, 1H), 2.60 (d, 2JHH = 12.3 Hz, 1H), 1.47 (s, 9H), 0... | null | [('m', [], '5H', 7.33, 7.2), ('d', ['2.0Hz'], '1H', 7.17, 7.17), ('dd', "['8.1Hz', '1.8Hz']", '1H', 7.02, 7.02), ('d', ['8.1Hz'], '1H', 6.79, 6.79), ('d', ['1.4Hz'], '1H', 5.95, 5.95), ('d', ['1.4Hz'], '1H', 5.95, 5.95), ('d', ['15.9Hz'], '1H', 4.47, 4.47), ('d', ['15.9Hz'], '1H', 4.13, 4.13), ('d', ['12.4Hz'], '1H', 2... | 27 | 11 | 27 |
10.1039_c2cc35259a | CC(C)(C)OC([C@@]1(c2cc3c(cc2)OCO3)CC2(N(Cc3ccccc3)C1=O)CC2)=O | 11 | 11 | [0.43061847 0.40546876 0.56936717 0.52890627] | [0.11940127 0.54218754 0.88003155 0.64140628] | 13C NMR | not_known | CDCl3 | 171.9, 170.3, 147.7, 147.1, 137.7, 131.7, 128.7, 127.4, 127.2, 120.8, 108.7, 108.1, 101.2, 82.5, 60.9, 42.7, 42.2, 40.7, 28.0, 7.9, 6.6 | null | [(171.9, None, None), (170.3, None, None), (147.7, None, None), (147.1, None, None), (137.7, None, None), (131.7, None, None), (128.7, None, None), (127.4, None, None), (127.2, None, None), (120.8, None, None), (108.7, None, None), (108.1, None, None), (101.2, None, None), (82.5, None, None), (60.9, None, None), (42.7,... | 25 | 20 | 21 |
10.1039_c2cc35259a | C1(C=CC=CC=1)CN1C2(CC2)C[C@](C2C=C(C)C=CC=2)(C(OC(C)(C)C)=O)C1=O | 12 | 12 | [0.42343227 0.22460939 0.57600057 0.33632814] | [0.12105962 0.34687501 0.88390108 0.42890626] | 1H NMR | not_known | CDCl3 | 7.38 (s, 1H), 7.36-7.32 (m, 2H), 7.31-7.21 (m, 5H), 7.11 (d, 3JHH = 7.4 Hz, 1H), 4.48 (d, 2JHH = 15.9 Hz, 1H), 4.16 (d, 2JHH = 15.9 Hz, 1H), 2.86 (d, 2JHH = 12.4 Hz, 1H), 2.63 (d, 2JHH = 12.4 Hz, 1H), 2.36 (s, 3H), 1.48 (s, 9H), 0.89 (dt, 2JHH = 10.9 Hz and 3JHH = 6.3 Hz, 1H), 0.70 (dt, 2JHH = 10.8 Hz and 3JHH = 6.4 Hz... | null | [('s', [], '1H', 7.38, 7.38), ('m', [], '2H', 7.36, 7.32), ('m', [], '5H', 7.31, 7.21), ('d', ['7.4Hz'], '1H', 7.11, 7.11), ('d', ['15.9Hz'], '1H', 4.48, 4.48), ('d', ['15.9Hz'], '1H', 4.16, 4.16), ('d', ['12.4Hz'], '1H', 2.86, 2.86), ('d', ['12.4Hz'], '1H', 2.63, 2.63), ('s', [], '3H', 2.36, 2.36), ('s', [], '9H', 1.4... | 29 | 12 | 29 |
10.1039_c2cc35259a | C1(C=CC=CC=1)CN1C2(CC2)C[C@](C2C=C(C)C=CC=2)(C(OC(C)(C)C)=O)C1=O | 12 | 12 | [0.42343227 0.22460939 0.57600057 0.33632814] | [0.12105962 0.34687501 0.88390108 0.42890626] | 13C NMR | not_known | CDCl3 | 171.8, 170.3, 138.0, 137.9, 137.8, 128.6, 128.3, 128.23, 128.20, 127.3, 127.2, 124.5, 82.4, 61.4, 42.6, 42.3, 40.7, 27.9, 21.7, 7.8, 6.6 | null | [(171.8, None, None), (170.3, None, None), (138.0, None, None), (137.9, None, None), (137.8, None, None), (128.6, None, None), (128.3, None, None), (128.23, None, None), (128.2, None, None), (127.3, None, None), (127.2, None, None), (124.5, None, None), (82.4, None, None), (61.4, None, None), (42.6, None, None), (42.3,... | 25 | 20 | 21 |
10.1039_c2cc35259a | C1(C=CC=CC=1)CN1C2(CC2)C[C@](C2C(OC)=CC=CC=2)(C(OC(C)(C)C)=O)C1=O | 12 | 12 | [0.42398505 0.71015629 0.57600057 0.82734379] | [0.12050684 0.83281253 0.88003155 0.89843757] | 1H NMR | not_known | CDCl3 | 7.33 (dd, 3JHH = 7.6 Hz and 4JHH = 1.6 Hz, 1H), 7.33-7.29 (m, 2H), 7.28-7.22 (m, 4H), 6.92 (td, 3JHH = 7.6 Hz and 4JHH = 1.1 Hz, 1H), 6.88 (d, 3JHH = 8.1 Hz, 1H), 4.46 (d, 2JHH = 15.9 Hz, 1H), 4.24 (d, 2JHH = 15.9 Hz, 1H), 3.79 (s, 3H), 3.27 (d, 2JHH = 12.8 Hz, 1H), 2.17 (d, 2JHH = 12.9 Hz, 1H), 1.44 (s, 9H), 0.85 (dt,... | null | [('dd', "['7.6Hz', '1.6Hz']", '1H', 7.33, 7.33), ('m', [], '2H', 7.33, 7.29), ('m', [], '4H', 7.28, 7.22), ('td', "['7.6Hz', '1.1Hz']", '1H', 6.92, 6.92), ('d', ['8.1Hz'], '1H', 6.88, 6.88), ('d', ['15.9Hz'], '1H', 4.46, 4.46), ('d', ['15.9Hz'], '1H', 4.24, 4.24), ('s', [], '3H', 3.79, 3.79), ('d', ['12.8Hz'], '1H', 3.... | 29 | 12 | 29 |
10.1039_c2cc35259a | C1(C=CC=CC=1)CN1C2(CC2)C[C@](C2C(OC)=CC=CC=2)(C(OC(C)(C)C)=O)C1=O | 12 | 12 | [0.42398505 0.71015629 0.57600057 0.82734379] | [0.12050684 0.83281253 0.88003155 0.89843757] | 13C NMR | not_known | CDCl3 | 171.9, 169.9, 156.9, 137.8, 129.5, 128.7, 128.5, 127.9, 127.3, 127.1, 120.6, 110.9, 81.4, 60.6, 55.3, 42.6, 41.7, 40.9, 28.0, 7.8, 7.3 | null | [(171.9, None, None), (169.9, None, None), (156.9, None, None), (137.8, None, None), (129.5, None, None), (128.7, None, None), (128.5, None, None), (127.9, None, None), (127.3, None, None), (127.1, None, None), (120.6, None, None), (110.9, None, None), (81.4, None, None), (60.6, None, None), (55.3, None, None), (42.6, ... | 25 | 20 | 21 |
10.1039_c2cc35259a | C=C1CN(c2ccc(OC)cc2)C(=O)[C@](C(OC(C)(C)C)=O)(c2ccccc2)C1 | 13 | 13 | [0.42840733 0.41875003 0.56881437 0.53750001] | [0.12050684 0.5542969 0.88003155 0.66992195] | 1H NMR | not_known | CDCl3 | 7.40-7.37 (m, 2H), 7.35 (t, 3JHH = 7.7 Hz, 2H), 7.28 (tt, 3JHH = 7.1 Hz and 4JHH = 1.5 Hz, 1H), 7.19 (d, 3JHH = 9.0 Hz, 2H), 6.91 (d, 3JHH = 9.0 Hz, 2H), 4.99 (s, 1H), 4.93 (s, 1H), 4.21 (d, 2JHH = 15.6 Hz, 1H), 4.12 (d, 2JHH = 15.7 Hz, 1H), 3.80 (s, 3H), 3.49 (d, 2JHH = 14.9 Hz, 1H), 3.28 (d, 2JHH = 14.9 Hz, 1H), 1.44... | null | [('m', [], '2H', 7.4, 7.37), ('t', ['7.7Hz'], '2H', 7.35, 7.35), ('tt', "['7.1Hz', '1.5Hz']", '1H', 7.28, 7.28), ('d', ['9.0Hz'], '2H', 7.19, 7.19), ('d', ['9.0Hz'], '2H', 6.91, 6.91), ('s', [], '1H', 4.99, 4.99), ('s', [], '1H', 4.93, 4.93), ('d', ['15.6Hz'], '1H', 4.21, 4.21), ('d', ['15.7Hz'], '1H', 4.12, 4.12), ('s... | 27 | 10 | 27 |
10.1039_c2cc35259a | C=C1CN(c2ccc(OC)cc2)C(=O)[C@](C(OC(C)(C)C)=O)(c2ccccc2)C1 | 13 | 13 | [0.42840733 0.41875003 0.56881437 0.53750001] | [0.12050684 0.5542969 0.88003155 0.66992195] | 13C NMR | not_known | CDCl3 | 169.9, 169.2, 158.4, 137.4, 137.2, 135.5, 128.2, 127.9, 127.5, 127.4, 114.6, 111.9, 82.4, 60.9, 55.7, 55.6, 38.3, 27.9 | null | [(169.9, None, None), (169.2, None, None), (158.4, None, None), (137.4, None, None), (137.2, None, None), (135.5, None, None), (128.2, None, None), (127.9, None, None), (127.5, None, None), (127.4, None, None), (114.6, None, None), (111.9, None, None), (82.4, None, None), (60.9, None, None), (55.7, None, None), (55.6, ... | 24 | 18 | 18 |
10.1039_c2cc35259a | C=C1C[C@@](C(OC(C)(C)C)=O)(C2=CC=CC=C2)C(=O)N(C2=CC=CC=C2)C1 | 14 | 14 | [0.43006569 0.22226563 0.56770881 0.29492189] | [0.11995405 0.31328128 0.87892595 0.39531253] | 1H NMR | not_known | CDCl3 | 7.42-7.33 (m, 6H), 7.31-7.23 (m, 4H), 5.02 (s, 1H), 4.95 (s, 1H), 4.25 (d, 2JHH = 15.6 Hz, 1H), 4.16 (d, 2JHH = 15.6 Hz, 1H), 3.50 (d, 2JHH = 14.8 Hz, 1H), 3.30 (d, 2JHH = 15.0 Hz, 1H), 1.45 (s, 9H) | null | [('m', [], '6H', 7.42, 7.33), ('m', [], '4H', 7.31, 7.23), ('s', [], '1H', 5.02, 5.02), ('s', [], '1H', 4.95, 4.95), ('d', ['15.6Hz'], '1H', 4.25, 4.25), ('d', ['15.6Hz'], '1H', 4.16, 4.16), ('d', ['14.8Hz'], '1H', 3.5, 3.5), ('d', ['15.0Hz'], '1H', 3.3, 3.3), ('s', [], '9H', 1.45, 1.45)] | 25 | 10 | 25 |
10.1039_c2cc35259a | C=C1C[C@@](C(OC(C)(C)C)=O)(C2=CC=CC=C2)C(=O)N(C2=CC=CC=C2)C1 | 14 | 14 | [0.43006569 0.22226563 0.56770881 0.29492189] | [0.11995405 0.31328128 0.87892595 0.39531253] | 13C NMR | not_known | CDCl3 | 169.8, 169.1, 142.6, 137.3, 137.1, 129.3, 128.2, 127.8, 127.5, 127.0, 126.2, 112.0, 82.5, 61.0, 55.3, 38.2, 27.9 | null | [(169.8, None, None), (169.1, None, None), (142.6, None, None), (137.3, None, None), (137.1, None, None), (129.3, None, None), (128.2, None, None), (127.8, None, None), (127.5, None, None), (127.0, None, None), (126.2, None, None), (112.0, None, None), (82.5, None, None), (61.0, None, None), (55.3, None, None), (38.2, ... | 23 | 17 | 17 |
10.1039_c2cc35259a | C=C1CN(C2=CC=C(Cl)C=C2)C(=O)[C@](C(=O)OC(C)(C)C)(C2=CC=CC=C2)C1 | 14 | 14 | [0.43006569 0.63671875 0.56715601 0.75390632] | [0.12105962 0.77343757 0.88003155 0.87343751] | 1H NMR | not_known | CDCl3 | 7.39-7.32 (m, 6H), 7.32-7.27 (m, 1H), 7.23 (d, 3JHH = 8.6 Hz, 2H), 5.03 (s, 1H), 4.97 (s, 1H), 4.22 (d, 2JHH = 15.4 Hz, 1H), 4.15 (d, 2JHH = 15.5 Hz, 1H), 3.47 (d, 2JHH = 14.6 Hz, 1H), 3.30 (d, 2JHH = 14.9 Hz, 1H), 1.44 (s, 9H) | null | [('m', [], '6H', 7.39, 7.32), ('m', [], '1H', 7.32, 7.27), ('d', ['8.6Hz'], '2H', 7.23, 7.23), ('s', [], '1H', 5.03, 5.03), ('s', [], '1H', 4.97, 4.97), ('d', ['15.4Hz'], '1H', 4.22, 4.22), ('d', ['15.5Hz'], '1H', 4.15, 4.15), ('d', ['14.6Hz'], '1H', 3.47, 3.47), ('d', ['14.9Hz'], '1H', 3.3, 3.3), ('s', [], '9H', 1.44,... | 24 | 9 | 24 |
10.1039_c2cc35259a | C=C1CN(C2=CC=C(Cl)C=C2)C(=O)[C@](C(=O)OC(C)(C)C)(C2=CC=CC=C2)C1 | 14 | 14 | [0.43006569 0.63671875 0.56715601 0.75390632] | [0.12105962 0.77343757 0.88003155 0.87343751] | 13C NMR | not_known | CDCl3 | 169.7, 169.1, 141.0, 136.9, 132.5, 129.3, 128.2, 127.7, 127.6, 127.5, 112.3, 82.5, 61.0, 55.1, 38.1, 27.9 | null | [(169.7, None, None), (169.1, None, None), (141.0, None, None), (136.9, None, None), (132.5, None, None), (129.3, None, None), (128.2, None, None), (127.7, None, None), (127.6, None, None), (127.5, None, None), (112.3, None, None), (82.5, None, None), (61.0, None, None), (55.1, None, None), (38.1, None, None), (27.9, N... | 23 | 17 | 16 |
10.1039_c2cc35259a | C=C1C[C@@](C(=O)OC(C)(C)C)(C2=CC=C(C3=CC=CC=C3)C=C2)C(=O)N(C2=CC=CC=C2)C1 | 15 | 15 | [0.43006569 0.29179689 0.56660326 0.41445314] | [0.11995405 0.43203126 0.87892595 0.53203128] | 1H NMR | not_known | CDCl3 | 7.64-7.56 (m, 4H), 7.48 (d, 3JHH = 8.4 Hz, 2H), 7.46-7.38 (m, 4H), 7.34 (tt, 3JHH = 7.3 Hz and 4JHH = 1.1 Hz, 1H), 7.32-7.24 (m, 3H), 5.07 (s, 1H), 4.99 (s, 1H), 4.28 (d, 2JHH = 15.6 Hz, 1H), 4.22 (d, 2JHH = 15.7 Hz, 1H), 3.53 (d, 2JHH = 14.9 Hz, 1H), 3.35 (d, 2JHH = 14.8 Hz, 1H), 1.48 (s, 9H) | null | [('m', [], '4H', 7.64, 7.56), ('d', ['8.4Hz'], '2H', 7.48, 7.48), ('m', [], '4H', 7.46, 7.38), ('tt', "['7.3Hz', '1.1Hz']", '1H', 7.34, 7.34), ('m', [], '3H', 7.32, 7.24), ('s', [], '1H', 5.07, 5.07), ('s', [], '1H', 4.99, 4.99), ('d', ['15.6Hz'], '1H', 4.28, 4.28), ('d', ['15.7Hz'], '1H', 4.22, 4.22), ('d', ['14.9Hz']... | 29 | 12 | 29 |
10.1039_c2cc35259a | C=C1C[C@@](C(=O)OC(C)(C)C)(C2=CC=C(C3=CC=CC=C3)C=C2)C(=O)N(C2=CC=CC=C2)C1 | 15 | 15 | [0.43006569 0.29179689 0.56660326 0.41445314] | [0.11995405 0.43203126 0.87892595 0.53203128] | 13C NMR | not_known | CDCl3 | 169.9, 169.0, 142.6, 140.8, 140.3, 137.3, 136.1, 129.3, 128.8, 128.3, 127.4, 127.2, 127.1, 126.9, 126.2, 112.2, 82.6, 60.7, 55.4, 38.2, 28.0 | null | [(169.9, None, None), (169.0, None, None), (142.6, None, None), (140.8, None, None), (140.3, None, None), (137.3, None, None), (136.1, None, None), (129.3, None, None), (128.8, None, None), (128.3, None, None), (127.4, None, None), (127.2, None, None), (127.1, None, None), (126.9, None, None), (126.2, None, None), (112... | 29 | 21 | 21 |
10.1039_c2cc35259a | C=C1C[C@@](C(=O)OC(C)(C)C)(C2=CC=CC(C)=C2)C(=O)N(C2=CC=CC=C2)C1 | 15 | 16 | [0.42232671 0.77734382 0.57600057 0.88515626] | [0.11940127 0.08769531 0.87892595 0.16972657] | 1H NMR | not_known | CDCl3 | 7.42-7.36 (m, 2H), 7.31-7.22 (m, 4H), 7.22-7.16 (m, 2H), 7.10 (d, 3JHH = 7.3 Hz, 1H), 5.02 (s, 1H), 4.95 (s, 1H), 4.24 (d, 2JHH = 15.6 Hz, 1H), 4.18 (d, 2JHH = 15.6 Hz, 1H), 3.47 (d, 2JHH = 15.0 Hz, 1H), 3.30 (d, 2JHH = 14.9 Hz, 1H), 2.35 (s, 3H), 1.46 (s, 9H) | null | [('m', [], '2H', 7.42, 7.36), ('m', [], '4H', 7.31, 7.22), ('m', [], '2H', 7.22, 7.16), ('d', ['7.3Hz'], '1H', 7.1, 7.1), ('s', [], '1H', 5.02, 5.02), ('s', [], '1H', 4.95, 4.95), ('d', ['15.6Hz'], '1H', 4.24, 4.24), ('d', ['15.6Hz'], '1H', 4.18, 4.18), ('d', ['15.0Hz'], '1H', 3.47, 3.47), ('d', ['14.9Hz'], '1H', 3.3, ... | 27 | 12 | 27 |
10.1039_c2cc35259a | C=C1C[C@@](C(=O)OC(C)(C)C)(C2=CC=CC(C)=C2)C(=O)N(C2=CC=CC=C2)C1 | 15 | 16 | [0.42232671 0.77734382 0.57600057 0.88515626] | [0.11940127 0.08769531 0.87892595 0.16972657] | 13C NMR | not_known | CDCl3 | 169.9, 169.1, 142.6, 137.6, 137.4, 136.9, 129.2, 128.6, 128.3, 128.1, 127.0, 126.2, 124.8, 111.9, 82.4, 60.9, 55.3, 38.2, 27.9, 21.7 | null | [(169.9, None, None), (169.1, None, None), (142.6, None, None), (137.6, None, None), (137.4, None, None), (136.9, None, None), (129.2, None, None), (128.6, None, None), (128.3, None, None), (128.1, None, None), (127.0, None, None), (126.2, None, None), (124.8, None, None), (111.9, None, None), (82.4, None, None), (60.9... | 24 | 20 | 20 |
10.1039_c2cc35259a | c1(CN2C[C@](CO)(c3ccccc3)CC23CC3)ccccc1 | 16 | 16 | [0.44609642 0.43125002 0.55333642 0.50625001] | [0.12050684 0.52265629 0.88003155 0.68984376] | 1H NMR | not_known | C6D6 | 7.25 (d, 3JHH = 7.2 Hz, 2H), 7.19 (t, 3JHH = 7.6 Hz, 2H), 7.13-7.05 (m, 3H), 7.03 (tt, 3JHH = 7.3 Hz and 4JHH = 1.4 Hz, 1H), 6.90-6.86 (m, 2H), 3.71 (d, 2JHH = 10.1 Hz, 1H), 3.63 (dd, 2JHH = 10.1 Hz and 4JHH = 1.2 Hz, 1H), 3.24 (d, 2JHH = 8.9 Hz, 1H), 3.16 (d, 2JHH = 13.0 Hz, 1H), 2.76 (d, 2JHH = 13.0 Hz, 1H), 2.70 (dd... | null | [('d', ['7.2Hz'], '2H', 7.25, 7.25), ('t', ['7.6Hz'], '2H', 7.19, 7.19), ('m', [], '3H', 7.13, 7.05), ('tt', "['7.3Hz', '1.4Hz']", '1H', 7.03, 7.03), ('m', [], '2H', 6.9, 6.86), ('d', ['10.1Hz'], '1H', 3.71, 3.71), ('dd', "['10.1Hz', '1.2Hz']", '1H', 3.63, 3.63), ('d', ['8.9Hz'], '1H', 3.24, 3.24), ('d', ['13.0Hz'], '1... | 23 | 12 | 23 |
10.1039_c2cc35259a | c1(CN2C[C@](CO)(c3ccccc3)CC23CC3)ccccc1 | 16 | 16 | [0.44609642 0.43125002 0.55333642 0.50625001] | [0.12050684 0.52265629 0.88003155 0.68984376] | 13C NMR | not_known | C6D6 | 145.9, 139.7, 128.8, 128.7, 128.5, 127.4, 127.1, 126.4, 74.1, 62.9, 53.9, 49.8, 46.5, 44.3, 7.3, 7.0 | null | [(145.9, None, None), (139.7, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (127.4, None, None), (127.1, None, None), (126.4, None, None), (74.1, None, None), (62.9, None, None), (53.9, None, None), (49.8, None, None), (46.5, None, None), (44.3, None, None), (7.3, None, None), (7.0, None, ... | 20 | 15 | 16 |
10.1039_c2cc35259a | C1C2(CC2)NC(=O)[C@@]1(C(=O)OC(C)(C)C)C1=CC=CC=C1 | 17 | 17 | [0.43725186 0.23945313 0.56218098 0.30664062] | [0.12050684 0.31777345 0.88003155 0.48515628] | 1H NMR | not_known | CDCl3 | 7.52-7.47 (m, 2H), 7.37-7.32 (m, 2H), 7.28 (tt, 3JHH = 7.3 Hz and 4JHH = 1.3 Hz, 1H), 6.37 (bs, 1H), 2.91 (d, 2JHH = 12.5 Hz, 1H), 2.65 (d, 2JHH = 12.7 Hz, 1H), 1.46 (s, 9H), 0.86-0.76 (m, 3H), 0.70-0.61 (m, 1H) | null | [('m', [], '2H', 7.52, 7.47), ('m', [], '2H', 7.37, 7.32), ('tt', "['7.3Hz', '1.3Hz']", '1H', 7.28, 7.28), ('brs', [], '1H', 6.37, 6.37), ('d', ['12.5Hz'], '1H', 2.91, 2.91), ('d', ['12.7Hz'], '1H', 2.65, 2.65), ('s', [], '9H', 1.46, 1.46), ('m', [], '3H', 0.86, 0.76), ('m', [], '1H', 0.7, 0.61)] | 21 | 7 | 21 |
10.1039_c2cc35259a | C1C2(CC2)NC(=O)[C@@]1(C(=O)OC(C)(C)C)C1=CC=CC=C1 | 17 | 17 | [0.43725186 0.23945313 0.56218098 0.30664062] | [0.12050684 0.31777345 0.88003155 0.48515628] | 13C NMR | not_known | CDCl3 | 174.2, 170.0, 138.4, 128.4, 127.44, 127.38, 82.4, 62.6, 42.9, 36.8, 27.9, 11.4, 9.8 | null | [(174.2, None, None), (170.0, None, None), (138.4, None, None), (128.4, None, None), (127.44, None, None), (127.38, None, None), (82.4, None, None), (62.6, None, None), (42.9, None, None), (36.8, None, None), (27.9, None, None), (11.4, None, None), (9.8, None, None)] | 17 | 12 | 13 |
10.1021_acs.orglett.1c02942 | C(#Cc1ccccc1)/C(Cc1ccccc1)=C(\Cc1ccccc1)c1ccccc1 | 2 | 2 | [0.15133554 0.12246094 0.34299042 0.23593752] | [0.14691699 0.24921876 0.84836274 0.41093753] | 1H NMR | 600 MHz | CDCl3 | 7.34-7.33 (m, 2H), 7.27-7.23 (m, 6H), 7.22-7.14 (m, 9H), 7.13-7.11 (m, 1H), 6.99 (d, J = 7.2 Hz, 2H), 4.12 (s, 2H), 3.50 (s, 2H) | null | [('m', [], '2H', 7.34, 7.33), ('m', [], '6H', 7.27, 7.23), ('m', [], '9H', 7.22, 7.14), ('m', [], '1H', 7.13, 7.11), ('d', ['7.2Hz'], '2H', 6.99, 6.99), ('s', [], '2H', 4.12, 4.12), ('s', [], '2H', 3.5, 3.5)] | 24 | 14 | 24 |
10.1021_acs.orglett.1c02942 | C(#Cc1ccccc1)/C(Cc1ccccc1)=C(\Cc1ccccc1)c1ccccc1 | 2 | 2 | [0.15133554 0.12246094 0.34299042 0.23593752] | [0.14691699 0.24921876 0.84836274 0.41093753] | 13C NMR | 150 MHz | CDCl3 | 148.0, 140.3, 139.9, 139.2, 131.4, 129.0, 128.8, 128.5, 128.23, 128.19, 128.14, 128.06, 127.9, 127.1, 126.0, 123.6, 120.0, 93.9, 90.2, 44.0, 39.3 | null | [(148.0, None, None), (140.3, None, None), (139.9, None, None), (139.2, None, None), (131.4, None, None), (129.0, None, None), (128.8, None, None), (128.5, None, None), (128.23, None, None), (128.19, None, None), (128.14, None, None), (128.06, None, None), (127.9, None, None), (127.1, None, None), (126.0, None, None), ... | 30 | 22 | 21 |
10.1021_acs.orglett.1c02942 | Cc1ccc(C#CC(Cc2ccccc2)=C(Cc2ccccc2)c2ccc(C)cc2)cc1 | 2 | 2 | [0.15188787 0.45000003 0.41810586 0.56250004] | [0.14802163 0.57578127 0.84946742 0.76171882] | 1H NMR | 600 MHz | CDCl3 | 7.26-7.21 (m, 6H), 7.18-7.15 (m, 5H), 7.13-7.10 (m, 1H), 7.04 (t, J = 7.5 Hz, 4H), 6.89 (d, J = 8.4 Hz, 2H), 4.11 (s, 2H), 3.50 (s, 2H), 2.28 (s, 3H), 2.27 (s, 3H) | null | [('m', [], '6H', 7.26, 7.21), ('m', [], '5H', 7.18, 7.15), ('m', [], '1H', 7.13, 7.1), ('t', ['7.5Hz'], '4H', 7.04, 7.04), ('d', ['8.4Hz'], '2H', 6.89, 6.89), ('s', [], '2H', 4.11, 4.11), ('s', [], '2H', 3.5, 3.5), ('s', [], '3H', 2.28, 2.28), ('s', [], '3H', 2.27, 2.27)] | 28 | 14 | 28 |
10.1021_acs.orglett.1c02942 | Cc1ccc(C#CC(Cc2ccccc2)=C(Cc2ccccc2)c2ccc(C)cc2)cc1 | 2 | 2 | [0.15188787 0.45000003 0.41810586 0.56250004] | [0.14802163 0.57578127 0.84946742 0.76171882] | 13C NMR | 150 MHz | CDCl3 | 147.6, 140.0, 139.4, 137.9, 137.3, 136.6, 131.2, 129.0, 128.9, 128.8, 128.7, 128.3, 128.13, 128.08, 125.93, 125.92, 120.6, 119.9, 94.0, 89.7, 44.0, 39.3, 21.4, 21.1 | null | [(147.6, None, None), (140.0, None, None), (139.4, None, None), (137.9, None, None), (137.3, None, None), (136.6, None, None), (131.2, None, None), (129.0, None, None), (128.9, None, None), (128.8, None, None), (128.7, None, None), (128.3, None, None), (128.13, None, None), (128.08, None, None), (125.93, None, None), (... | 32 | 24 | 24 |
10.1021_acs.orglett.1c02942 | c1(CC)ccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2ccc(CC)cc2)cc1 | 3 | 3 | [0.15188787 0.08720703 0.40761179 0.19931641] | [0.14802163 0.20351564 0.84836274 0.38984376] | 1H NMR | 600 MHz | CDCl3 | 7.27-7.24 (m, 4H), 7.22-7.16 (m, 7H), 7.15-7.12 (m, 1H), 7.08 (dd, J = 8.4, 11.4 Hz, 4H), 6.92 (d, J = 8.4 Hz, 2H), 4.11 (s, 2H), 3.51 (s, 2H), 2.63-2.58 (m, 4H), 1.22-1.18 (m, 6H) | null | [('m', [], '4H', 7.27, 7.24), ('m', [], '7H', 7.22, 7.16), ('m', [], '1H', 7.15, 7.12), ('dd', ['8.4Hz', '11.4Hz'], '4H', 7.08, 7.08), ('d', ['8.4Hz'], '2H', 6.92, 6.92), ('s', [], '2H', 4.11, 4.11), ('s', [], '2H', 3.51, 3.51), ('m', [], '4H', 2.63, 2.58), ('m', [], '6H', 1.22, 1.18)] | 32 | 16 | 32 |
10.1021_acs.orglett.1c02942 | c1(CC)ccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2ccc(CC)cc2)cc1 | 3 | 3 | [0.15188787 0.08720703 0.40761179 0.19931641] | [0.14802163 0.20351564 0.84836274 0.38984376] | 13C NMR | 150 MHz | CDCl3 | 147.7, 144.3, 142.9, 140.1, 139.5, 137.6, 131.4, 129.0, 128.8, 128.4, 128.14, 128.10, 127.8, 127.5, 125.94, 125.91, 120.9, 119.9, 94.0, 89.7, 43.9 | null | [(147.7, None, None), (144.3, None, None), (142.9, None, None), (140.1, None, None), (139.5, None, None), (137.6, None, None), (131.4, None, None), (129.0, None, None), (128.8, None, None), (128.4, None, None), (128.14, None, None), (128.1, None, None), (127.8, None, None), (127.5, None, None), (125.94, None, None), (1... | 34 | 26 | 21 |
10.1021_acs.orglett.1c02942 | c1(C(C)(C)C)ccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2ccc(C(C)(C)C)cc2)cc1 | 3 | 3 | [0.1516117 0.41953127 0.41672506 0.53125004] | [0.14857395 0.53593753 0.84891508 0.72109376] | 1H NMR | 600 MHz | CDCl3 | 7.29-7.25 (m, 8H), 7.22-7.17 (m, 7H), 7.16-7.13 (m, 1H), 6.95 (d, J = 8.4 Hz, 2H), 4.12 (s, 2H), 3.53 (s, 2H), 1.29 (s, 18H) | null | [('m', [], '8H', 7.29, 7.25), ('m', [], '7H', 7.22, 7.17), ('m', [], '1H', 7.16, 7.13), ('d', ['8.4Hz'], '2H', 6.95, 6.95), ('s', [], '2H', 4.12, 4.12), ('s', [], '2H', 3.53, 3.53), ('s', [], '18H', 1.29, 1.29)] | 40 | 14 | 40 |
10.1021_acs.orglett.1c02942 | c1(C(C)(C)C)ccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2ccc(C(C)(C)C)cc2)cc1 | 3 | 3 | [0.1516117 0.41953127 0.41672506 0.53125004] | [0.14857395 0.53593753 0.84891508 0.72109376] | 13C NMR | 150 MHz | CDCl3 | 151.1, 149.9, 147.6, 140.1, 139.6, 137.4, 131.1, 129.0, 128.8, 128.14, 128.10, 128.07, 125.94, 125.89, 125.2, 124.9, 120.7, 120.1, 94.0, 89.8, 43.9, 39.3, 34.7, 34.5, 31.3, 31.1 | null | [(151.1, None, None), (149.9, None, None), (147.6, None, None), (140.1, None, None), (139.6, None, None), (137.4, None, None), (131.1, None, None), (129.0, None, None), (128.8, None, None), (128.14, None, None), (128.1, None, None), (128.07, None, None), (125.94, None, None), (125.89, None, None), (125.2, None, None), ... | 38 | 26 | 26 |
10.1021_acs.orglett.1c02942 | Fc1ccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2ccc(F)cc2)cc1 | 3 | 3 | [0.1516117 0.76171882 0.39297534 0.87421879] | [0.14857395 0.88671882 0.84725811 0.90234382] | 1H NMR | 600 MHz | DMSO-d6 | 7.39-7.36 (m, 2H), 7.30 (t, J = 7.5 Hz, 2H), 7.23-7.16 (m, 9H), 7.14-7.10 (m, 5H), 4.12 (s, 2H), 3.47 (s, 2H) | null | [('m', [], '2H', 7.39, 7.36), ('t', ['7.5Hz'], '2H', 7.3, 7.3), ('m', [], '9H', 7.23, 7.16), ('m', [], '5H', 7.14, 7.1), ('s', [], '2H', 4.12, 4.12), ('s', [], '2H', 3.47, 3.47)] | 22 | 12 | 22 |
10.1021_acs.orglett.1c02942 | Fc1ccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2ccc(F)cc2)cc1 | 3 | 3 | [0.1516117 0.76171882 0.39297534 0.87421879] | [0.14857395 0.88671882 0.84725811 0.90234382] | 13C NMR | 150 MHz | DMSO-d6 | 161.9 (d, J = 246.2 Hz), 161.3 (d, J = 243.0 Hz), 146.8, 138.9 (d, J = 78.0 Hz), 135.7 (d, J = 2.9 Hz), 133.3 (d, J = 8.6 Hz), 130.4 (d, J = 8.0 Hz), 128.5 (d, J = 4.4 Hz), 128.3 (d, J = 9.6 Hz), 126.2 (d, J = 10.5 Hz), 119.6, 119.01, 118.99, 116.0 (d, J = 22.1 Hz), 115.2 (d, J = 21.5 Hz), 92.6, 89.6, 43.2, 38.4 | null | [(161.9, 'd', 246.2), (161.3, 'd', 243.0), (146.8, None, None), (138.9, 'd', 78.0), (135.7, 'd', 2.9), (133.3, 'd', 8.6), (130.4, 'd', 8.0), (128.5, 'd', 4.4), (128.3, 'd', 9.6), (126.2, 'd', 10.5), (119.6, None, None), (119.01, None, None), (118.99, None, None), (116.0, 'd', 22.1), (115.2, 'd', 21.5), (92.6, None, Non... | 30 | 22 | 19 |
10.1021_acs.orglett.1c02942 | Clc1ccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2ccc(Cl)cc2)cc1 | 4 | 4 | [0.15133554 0.30312501 0.40650716 0.41562502] | [0.14802163 0.41953127 0.84946742 0.60546879] | 1H NMR | 600 MHz | DMSO-d6 | 7.42 (d, J = 8.4 Hz, 2H), 7.38 (d, J = 8.4 Hz, 2H), 7.33 (d, J = 7.8 Hz, 2H), 7.30 (t, J = 7.5 Hz, 2H), 7.23-7.17 (m, 5H), 7.14-7.10 (m, 5H), 4.12 (s, 2H), 3.47 (s, 2H) | null | [('d', ['8.4Hz'], '2H', 7.42, 7.42), ('d', ['8.4Hz'], '2H', 7.38, 7.38), ('d', ['7.8Hz'], '2H', 7.33, 7.33), ('t', ['7.5Hz'], '2H', 7.3, 7.3), ('m', [], '5H', 7.23, 7.17), ('m', [], '5H', 7.14, 7.1), ('s', [], '2H', 4.12, 4.12), ('s', [], '2H', 3.47, 3.47)] | 22 | 12 | 22 |
10.1021_acs.orglett.1c02942 | Clc1ccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2ccc(Cl)cc2)cc1 | 4 | 4 | [0.15133554 0.30312501 0.40650716 0.41562502] | [0.14802163 0.41953127 0.84946742 0.60546879] | 13C NMR | 150 MHz | DMSO-d6 | 147.0, 139.0, 138.5, 138.2, 133.3, 132.8, 132.2, 130.2, 128.9, 128.51, 128.47, 128.4, 128.31, 128.30, 126.3, 126.2, 121.3, 119.7, 92.6, 90.9, 43.0, 38.4 | null | [(147.0, None, None), (139.0, None, None), (138.5, None, None), (138.2, None, None), (133.3, None, None), (132.8, None, None), (132.2, None, None), (130.2, None, None), (128.9, None, None), (128.51, None, None), (128.47, None, None), (128.4, None, None), (128.31, None, None), (128.3, None, None), (126.3, None, None), (... | 30 | 22 | 22 |
10.1021_acs.orglett.1c02942 | Brc1ccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2ccc(Br)cc2)cc1 | 4 | 4 | [0.15188787 0.63515626 0.40761179 0.74765631] | [0.1474693 0.75156256 0.84836274 0.88906251] | 1H NMR | 600 MHz | CDCl3 | 7.39 (dd, J = 8.4, 13.2 Hz, 4H), 7.27 (t, J = 7.5 Hz, 2H), 7.22-7.12 (m, 10H), 6.85 (d, J = 8.4 Hz, 2H), 4.07 (s, 2H), 3.46 (s, 2H) | null | [('dd', ['8.4Hz', '13.2Hz'], '4H', 7.39, 7.39), ('t', ['7.5Hz'], '2H', 7.27, 7.27), ('m', [], '10H', 7.22, 7.12), ('d', ['8.4Hz'], '2H', 6.85, 6.85), ('s', [], '2H', 4.07, 4.07), ('s', [], '2H', 3.46, 3.46)] | 22 | 12 | 22 |
10.1021_acs.orglett.1c02942 | Brc1ccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2ccc(Br)cc2)cc1 | 4 | 4 | [0.15188787 0.63515626 0.40761179 0.74765631] | [0.1474693 0.75156256 0.84836274 0.88906251] | 13C NMR | 150 MHz | CDCl3 | 147.2, 139.4, 139.0, 138.7, 132.8, 131.5, 131.3, 130.1, 128.9, 128.7, 128.4, 128.3, 126.3, 126.2, 122.3, 121.4, 120.3, 93.2, 91.0, 43.9, 39.2 | null | [(147.2, None, None), (139.4, None, None), (139.0, None, None), (138.7, None, None), (132.8, None, None), (131.5, None, None), (131.3, None, None), (130.1, None, None), (128.9, None, None), (128.7, None, None), (128.4, None, None), (128.3, None, None), (126.3, None, None), (126.2, None, None), (122.3, None, None), (121... | 30 | 22 | 21 |
10.1021_acs.orglett.1c02942 | Cc1cccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2cccc(C)c2)c1 | 5 | 5 | [0.15133554 0.13710938 0.34299042 0.26152345] | [0.1474693 0.27421876 0.85057205 0.48437504] | 1H NMR | 600 MHz | CDCl3 | 7.28-7.25 (m, 2H), 7.22-7.19 (m, 4H), 7.18-7.17 (m, 3H), 7.16-7.11 (m, 5H),7.08-7.06 (m, 1H), 7.02 (d, J = 7.8 Hz, 1H), 6.81 (s, 1H), 6.77 (d, J = 7.8 Hz, 1H), 4.11 (s, 2H), 3.49 (s, 2H), 2.29 (s, 3H), 2.26 (s, 3H) | null | [('m', [], '2H', 7.28, 7.25), ('m', [], '4H', 7.22, 7.19), ('m', [], '3H', 7.18, 7.17), ('m', [], '5H', 7.16, 7.11), ('m', [], '1H', 7.08, 7.06), ('d', ['7.8Hz'], '1H', 7.02, 7.02), ('s', [], '1H', 6.81, 6.81), ('d', ['7.8Hz'], '1H', 6.77, 6.77), ('s', [], '2H', 4.11, 4.11), ('s', [], '2H', 3.49, 3.49), ('s', [], '3H',... | 28 | 18 | 28 |
10.1021_acs.orglett.1c02942 | Cc1cccc(C#C/C(Cc2ccccc2)=C(\Cc2ccccc2)c2cccc(C)c2)c1 | 5 | 5 | [0.15133554 0.13710938 0.34299042 0.26152345] | [0.1474693 0.27421876 0.85057205 0.48437504] | 13C NMR | 150 MHz | CDCl3 | 148.1, 140.2, 140.0, 139.3, 137.9, 137.5, 131.9, 129.1, 129.0, 128.82, 128.79, 128.5, 128.14, 128.11, 127.9, 127.8, 126.0, 125.6, 123.4, 119.8, 94.0, 90.0, 44.0, 39.3, 21.4, 21.2 | null | [(148.1, None, None), (140.2, None, None), (140.0, None, None), (139.3, None, None), (137.9, None, None), (137.5, None, None), (131.9, None, None), (129.1, None, None), (129.0, None, None), (128.82, None, None), (128.79, None, None), (128.5, None, None), (128.14, None, None), (128.11, None, None), (127.9, None, None), ... | 32 | 28 | 26 |
10.1021_acs.orglett.1c02942 | Cc1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(C)cc2)c2ccccc2)cc1 | 5 | 5 | [0.15188787 0.52031253 0.37889118 0.64218756] | [0.14857395 0.65000006 0.84891508 0.83593757] | 1H NMR | 600 MHz | CDCl3 | 7.37-7.35 (m, 2H), 7.28-7.24 (m, 5H), 7.22-7.20 (m, 1H), 7.09 (q, J = 7.8 Hz, 4H), 7.05 (d, J = 7.8 Hz, 2H), 7.01-6.99 (m, 4H), 4.07 (s, 2H), 3.45 (s, 2H), 2.31 (s, 3H), 2.27 (s, 3H) | null | [('m', [], '2H', 7.37, 7.35), ('m', [], '5H', 7.28, 7.24), ('m', [], '1H', 7.22, 7.2), ('q', ['7.8Hz'], '4H', 7.09, 7.09), ('d', ['7.8Hz'], '2H', 7.05, 7.05), ('m', [], '4H', 7.01, 6.99), ('s', [], '2H', 4.07, 4.07), ('s', [], '2H', 3.45, 3.45), ('s', [], '3H', 2.31, 2.31), ('s', [], '3H', 2.27, 2.27)] | 28 | 14 | 28 |
10.1021_acs.orglett.1c02942 | Cc1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(C)cc2)c2ccccc2)cc1 | 5 | 5 | [0.15188787 0.52031253 0.37889118 0.64218756] | [0.14857395 0.65000006 0.84891508 0.83593757] | 13C NMR | 150 MHz | CDCl3 | 148.1, 140.4, 136.8, 136.1, 135.4, 131.4, 128.9, 128.85, 128.83, 128.6, 128.5, 128.2, 128.0, 127.9, 127.0, 123.8, 120.0, 93.7, 90.4, 43.6, 38.8, 21.04, 21.02 | null | [(148.1, None, None), (140.4, None, None), (136.8, None, None), (136.1, None, None), (135.4, None, None), (131.4, None, None), (128.9, None, None), (128.85, None, None), (128.83, None, None), (128.6, None, None), (128.5, None, None), (128.2, None, None), (128.0, None, None), (127.9, None, None), (127.0, None, None), (1... | 32 | 24 | 23 |
10.1021_acs.orglett.1c02942 | Fc1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(F)cc2)c2ccccc2)cc1 | 6 | 6 | [0.15119747 0.09316407 0.36784479 0.21386721] | [0.1474693 0.22968751 0.84836274 0.4761719 ] | 1H NMR | 600 MHz | CDCl3 | 7.35-7.22 (m, 8H), 7.14-7.07 (m, 4H), 6.97-6.94 (m, 4H), 6.87 (t, J = 8.7 Hz, 2H), 4.07 (s, 2H), 3.44 (s, 2H) | null | [('m', [], '8H', 7.35, 7.22), ('m', [], '4H', 7.14, 7.07), ('m', [], '4H', 6.97, 6.94), ('t', ['8.7Hz'], '2H', 6.87, 6.87), ('s', [], '2H', 4.07, 4.07), ('s', [], '2H', 3.44, 3.44)] | 22 | 12 | 22 |
10.1021_acs.orglett.1c02942 | Fc1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(F)cc2)c2ccccc2)cc1 | 6 | 6 | [0.15119747 0.09316407 0.36784479 0.21386721] | [0.1474693 0.22968751 0.84836274 0.4761719 ] | 13C NMR | 150 MHz | CDCl3 | 161.48 (d, J = 242.4 Hz), 161.46 (d, J = 242.6 Hz), 148.0, 140.0, 135.11 (d, J = 97.8 Hz), 135.09 (d, J = 97.8 Hz), 131.4, 130.3 (d, J = 7.8 Hz), 130.1 (d, J = 8.0 Hz), 128.4 (d, J = 8.7 Hz), 128.2 (d, J = 3.2 Hz), 127.3, 123.4, 119.9, 115.0 (d, J = 9.6 Hz), 114.9 (d, J = 9.6 Hz), 94.2, 89.7, 43.2, 38.4 | null | [(161.48, 'd', 242.4), (161.46, 'd', 242.6), (148.0, None, None), (140.0, None, None), (135.11, 'd', 97.8), (135.09, 'd', 97.8), (131.4, None, None), (130.3, 'd', 7.8), (130.1, 'd', 8.0), (128.4, 'd', 8.7), (128.2, 'd', 3.2), (127.3, None, None), (123.4, None, None), (119.9, None, None), (115.0, 'd', 9.6), (114.9, 'd',... | 30 | 22 | 20 |
10.1021_acs.orglett.1c02942 | Clc1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(Cl)cc2)c2ccccc2)cc1 | 6 | 6 | [0.15133554 0.51953129 0.37171102 0.63984379] | [0.14857395 0.64921878 0.84836274 0.83593757] | 1H NMR | 600 MHz | CDCl3 | 7.35-7.33 (m, 2H), 7.31-7.26 (m, 5H), 7.25-7.21 (m, 3H), 7.15 (d, J = 8.4 Hz, 2H), 7.10 (d, J = 8.4 Hz, 2H), 7.06 (d, J = 8.4 Hz, 2H), 6.96-6.95 (m, 2H), 4.06 (s, 2H), 3.44 (s, 2H) | null | [('m', [], '2H', 7.35, 7.33), ('m', [], '5H', 7.31, 7.26), ('m', [], '3H', 7.25, 7.21), ('d', ['8.4Hz'], '2H', 7.15, 7.15), ('d', ['8.4Hz'], '2H', 7.1, 7.1), ('d', ['8.4Hz'], '2H', 7.06, 7.06), ('m', [], '2H', 6.96, 6.95), ('s', [], '2H', 4.06, 4.06), ('s', [], '2H', 3.44, 3.44)] | 22 | 12 | 22 |
10.1021_acs.orglett.1c02942 | Clc1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(Cl)cc2)c2ccccc2)cc1 | 6 | 6 | [0.15133554 0.51953129 0.37171102 0.63984379] | [0.14857395 0.64921878 0.84836274 0.83593757] | 13C NMR | 150 MHz | CDCl3 | 147.8, 139.8, 138.2, 137.5, 131.88, 131.87, 131.4, 130.2, 130.1, 128.4, 128.33, 128.29, 128.25, 127.4, 123.2, 119.8, 94.3, 89.6, 43.3, 38.6 | null | [(147.8, None, None), (139.8, None, None), (138.2, None, None), (137.5, None, None), (131.88, None, None), (131.87, None, None), (131.4, None, None), (130.2, None, None), (130.1, None, None), (128.4, None, None), (128.33, None, None), (128.29, None, None), (128.25, None, None), (127.4, None, None), (123.2, None, None),... | 30 | 22 | 20 |
10.1021_acs.orglett.1c02942 | Brc1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(Br)cc2)c2ccccc2)cc1 | 7 | 7 | [0.15119747 0.09316407 0.37336799 0.21406251] | [0.14802163 0.22343751 0.84946742 0.40820316] | 1H NMR | 600 MHz | CDCl3 | 7.39-7.37 (m, 2H), 7.35-7.33 (m, 2H), 7.31-7.29 (m, 5H), 7.28-7.23 (m, 3H), 7.05 (d, J = 8.4 Hz, 2H), 7.01 (d, J = 8.4 Hz, 2H), 6.96-6.95 (m, 2H), 4.04 (s, 2H), 3.42 (s, 2H) | null | [('m', [], '2H', 7.39, 7.37), ('m', [], '2H', 7.35, 7.33), ('m', [], '5H', 7.31, 7.29), ('m', [], '3H', 7.28, 7.23), ('d', ['8.4Hz'], '2H', 7.05, 7.05), ('d', ['8.4Hz'], '2H', 7.01, 7.01), ('m', [], '2H', 6.96, 6.95), ('s', [], '2H', 4.04, 4.04), ('s', [], '2H', 3.42, 3.42)] | 22 | 12 | 22 |
10.1021_acs.orglett.1c02942 | Brc1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(Br)cc2)c2ccccc2)cc1 | 7 | 7 | [0.15119747 0.09316407 0.37336799 0.21406251] | [0.14802163 0.22343751 0.84946742 0.40820316] | 13C NMR | 150 MHz | CDCl3 | 147.8, 139.7, 138.7, 138.0, 131.4, 131.3, 131.2, 130.6, 130.5, 128.4, 128.33, 128.27, 127.4, 123.2, 120.0, 119.7, 94.3, 89.5, 43.4, 38.6 | null | [(147.8, None, None), (139.7, None, None), (138.7, None, None), (138.0, None, None), (131.4, None, None), (131.3, None, None), (131.2, None, None), (130.6, None, None), (130.5, None, None), (128.4, None, None), (128.33, None, None), (128.27, None, None), (127.4, None, None), (123.2, None, None), (120.0, None, None), (1... | 30 | 22 | 20 |
10.1021_acs.orglett.1c02942 | C(#N)c1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(C#N)cc2)c2ccccc2)cc1 | 7 | 7 | [0.15188787 0.45000003 0.37889118 0.57109378] | [0.14802163 0.58007816 0.84946742 0.76445315] | 1H NMR | 600 MHz | CDCl3 | 7.57 (d, J = 8.4 Hz, 2H), 7.49 (d, J = 8.4 Hz, 2H), 7.32-7.26 (m, 10H), 7.23 (d, J = 8.4 Hz, 2H), 6.96-6.94 (m, 2H), 4.17 (s, 2H), 3.55 (s, 2H) | null | [('d', ['8.4Hz'], '2H', 7.57, 7.57), ('d', ['8.4Hz'], '2H', 7.49, 7.49), ('m', [], '10H', 7.32, 7.26), ('d', ['8.4Hz'], '2H', 7.23, 7.23), ('m', [], '2H', 6.96, 6.94), ('s', [], '2H', 4.17, 4.17), ('s', [], '2H', 3.55, 3.55)] | 22 | 12 | 22 |
10.1021_acs.orglett.1c02942 | C(#N)c1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(C#N)cc2)c2ccccc2)cc1 | 7 | 7 | [0.15188787 0.45000003 0.37889118 0.57109378] | [0.14802163 0.58007816 0.84946742 0.76445315] | 13C NMR | 150 MHz | CDCl3 | 147.4, 145.0, 144.5, 139.1, 132.1, 132.0, 131.3, 129.55, 129.46, 128.6, 128.5, 128.4, 128.1, 127.8, 122.7, 119.6, 119.0, 118.9, 110.1, 95.1, 88.8, 44.0, 39.3 | null | [(147.4, None, None), (145.0, None, None), (144.5, None, None), (139.1, None, None), (132.1, None, None), (132.0, None, None), (131.3, None, None), (129.55, None, None), (129.46, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (128.1, None, None), (127.8, None, None), (122.7, None, None), (1... | 32 | 24 | 23 |
10.1021_acs.orglett.1c02942 | C(F)(F)(F)c1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1 | 8 | 8 | [0.15244018 0.09218751 0.38717598 0.21562501] | [0.1474693 0.22382813 0.84836274 0.40976565] | 1H NMR | 600 MHz | CDCl3 | 7.53 (d, J = 7.8 Hz, 2H), 7.46 (d, J = 7.8 Hz, 2H), 7.34-7.25 (m, 12H), 6.99-6.97 (m, 2H), 4.17 (s, 2H), 3.56 (s, 2H) | null | [('d', ['7.8Hz'], '2H', 7.53, 7.53), ('d', ['7.8Hz'], '2H', 7.46, 7.46), ('m', [], '12H', 7.34, 7.25), ('m', [], '2H', 6.99, 6.97), ('s', [], '2H', 4.17, 4.17), ('s', [], '2H', 3.56, 3.56)] | 22 | 12 | 22 |
10.1021_acs.orglett.1c02942 | C(F)(F)(F)c1ccc(C/C(C#Cc2ccccc2)=C(\Cc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1 | 8 | 8 | [0.15244018 0.09218751 0.38717598 0.21562501] | [0.1474693 0.22382813 0.84836274 0.40976565] | 13C NMR | 150 MHz | CDCl3 | 147.7, 143.7, 143.1, 139.6, 131.4, 129.1, 129.0, 128.53 (q, J = 32.1 Hz), 128.46 (q, J = 32.1 Hz), 127.6, 125.3, 125.21, 125.16, 125.1, 124.34 (q, J = 270.1 Hz), 124.29 (q, J = 270.3 Hz), 123.0, 119.8, 94.7, 89.3, 43.8, 39.1 | null | [(147.7, None, None), (143.7, None, None), (143.1, None, None), (139.6, None, None), (131.4, None, None), (129.1, None, None), (129.0, None, None), (128.53, 'q', 32.1), (128.46, 'q', 32.1), (127.6, None, None), (125.3, None, None), (125.21, None, None), (125.16, None, None), (125.1, None, None), (124.34, 'q', 270.1), (... | 32 | 24 | 22 |
10.1021_acs.orglett.1c02942 | Cc1cccc(C/C(C#Cc2ccccc2)=C(\Cc2cccc(C)c2)c2ccccc2)c1 | 8 | 8 | [0.15133554 0.44843751 0.37833887 0.56093751] | [0.14691699 0.56562504 0.84836274 0.75156256] | 1H NMR | 600 MHz | CDCl3 | 7.36-7.34 (m, 2H), 7.26-7.23 (m, 5H), 7.20 (t, J = 7.2 Hz, 1H), 7.17-7.14 (m, 1H), 7.08 (t, J = 7.5 Hz, 1H), 7.01-6.94 (m, 8H), 4.09 (s, 2H), 3.47 (s, 2H), 2.30 (s, 3H), 2.24 (s, 3H) | null | [('m', [], '2H', 7.36, 7.34), ('m', [], '5H', 7.26, 7.23), ('t', ['7.2Hz'], '1H', 7.2, 7.2), ('m', [], '1H', 7.17, 7.14), ('t', ['7.5Hz'], '1H', 7.08, 7.08), ('m', [], '8H', 7.01, 6.94), ('s', [], '2H', 4.09, 4.09), ('s', [], '2H', 3.47, 3.47), ('s', [], '3H', 2.3, 2.3), ('s', [], '3H', 2.24, 2.24)] | 28 | 18 | 28 |
10.1021_acs.orglett.1c02942 | Cc1cccc(C/C(C#Cc2ccccc2)=C(\Cc2cccc(C)c2)c2ccccc2)c1 | 8 | 8 | [0.15133554 0.44843751 0.37833887 0.56093751] | [0.14691699 0.56562504 0.84836274 0.75156256] | 13C NMR | 150 MHz | CDCl3 | 147.9, 140.4, 139.8, 139.1, 137.6, 137.4, 131.4, 129.8, 129.6, 128.4, 128.2, 128.03, 128.00, 127.98, 127.9, 127.0, 126.8, 126.0, 125.8, 123.7, 120.0, 93.9, 90.4, 43.9, 39.2, 21.4, 21.3 | null | [(147.9, None, None), (140.4, None, None), (139.8, None, None), (139.1, None, None), (137.6, None, None), (137.4, None, None), (131.4, None, None), (129.8, None, None), (129.6, None, None), (128.4, None, None), (128.2, None, None), (128.03, None, None), (128.0, None, None), (127.98, None, None), (127.9, None, None), (1... | 32 | 28 | 27 |
10.1021_acs.orglett.1c02942 | Fc1cccc(C/C(C#Cc2ccccc2)=C(\Cc2cccc(F)c2)c2ccccc2)c1 | 8 | 9 | [0.15133554 0.78554689 0.36784479 0.89843757] | [0.14802163 0.08808594 0.84946742 0.32324219] | 1H NMR | 600 MHz | CDCl3 | 7.36-7.35 (m, 2H), 7.28-7.19 (m, 7H), 7.15-7.12 (m, 1H), 7.00-6.98 (m, 2H), 6.96 (d, J = 7.8 Hz, 1H), 6.93-6.92 (m, 2H), 6.89-6.86 (m, 2H), 6.85-6.81 (m, 1H), 4.11 (s, 2H), 3.49 (s, 2H) | null | [('m', [], '2H', 7.36, 7.35), ('m', [], '7H', 7.28, 7.19), ('m', [], '1H', 7.15, 7.12), ('m', [], '2H', 7.0, 6.98), ('d', ['7.8Hz'], '1H', 6.96, 6.96), ('m', [], '2H', 6.93, 6.92), ('m', [], '2H', 6.89, 6.86), ('m', [], '1H', 6.85, 6.81), ('s', [], '2H', 4.11, 4.11), ('s', [], '2H', 3.49, 3.49)] | 22 | 16 | 22 |
10.1021_acs.orglett.1c02942 | Fc1cccc(C/C(C#Cc2ccccc2)=C(\Cc2cccc(F)c2)c2ccccc2)c1 | 8 | 9 | [0.15133554 0.78554689 0.36784479 0.89843757] | [0.14802163 0.08808594 0.84946742 0.32324219] | 13C NMR | 150 MHz | CDCl3 | 162.79 (d, J = 243.6 Hz), 162.77 (d, J = 243.9 Hz), 147.7, 142.0 (d, J = 96.3 Hz), 141.9 (d, J = 96.3 Hz), 139.8, 131.4, 129.6 (t, J = 8.3 Hz), 128.3 (t, J = 8.6 Hz), 127.4, 124.52 (d, J = 24.5 Hz), 124.50 (d, J = 24.8 Hz), 123.3, 119.9, 115.8 (d, J = 9.3 Hz), 115.6 (d, J = 8.9 Hz), 113.1, 113.0, 94.5, 89.5, 43.7, 39.0 | null | [(162.79, 'd', 243.6), (162.77, 'd', 243.9), (147.7, None, None), (142.0, 'd', 96.3), (141.9, 'd', 96.3), (139.8, None, None), (131.4, None, None), (129.6, 't', 8.3), (128.3, 't', 8.6), (127.4, None, None), (124.52, 'd', 24.5), (124.5, 'd', 24.8), (123.3, None, None), (119.9, None, None), (115.8, 'd', 9.3), (115.6, 'd'... | 30 | 26 | 22 |
10.1021_acs.orglett.1c02942 | Clc1cccc(C/C(C#Cc2ccccc2)=C(\Cc2cccc(Cl)c2)c2ccccc2)c1 | 9 | 9 | [0.15188787 0.3529297 0.37171102 0.46406251] | [0.14691699 0.46953128 0.84836274 0.65546879] | 1H NMR | 600 MHz | CDCl3 | 7.38-7.36 (m, 2H), 7.31-7.28 (m, 5H), 7.26-7.24 (m, 1H), 7.21-7.16 (m, 4H), 7.14-7.10 (m, 2H), 7.07-7.05 (m, 1H), 7.03-7.01 (m, 1H), 6.99-6.98 (m, 2H), 4.08 (s, 2H), 3.47 (s, 2H) | null | [('m', [], '2H', 7.38, 7.36), ('m', [], '5H', 7.31, 7.28), ('m', [], '1H', 7.26, 7.24), ('m', [], '4H', 7.21, 7.16), ('m', [], '2H', 7.14, 7.1), ('m', [], '1H', 7.07, 7.05), ('m', [], '1H', 7.03, 7.01), ('m', [], '2H', 6.99, 6.98), ('s', [], '2H', 4.08, 4.08), ('s', [], '2H', 3.47, 3.47)] | 22 | 16 | 22 |
10.1021_acs.orglett.1c02942 | Clc1cccc(C/C(C#Cc2ccccc2)=C(\Cc2cccc(Cl)c2)c2ccccc2)c1 | 9 | 9 | [0.15188787 0.3529297 0.37171102 0.46406251] | [0.14691699 0.46953128 0.84836274 0.65546879] | 13C NMR | 150 MHz | CDCl3 | 147.5, 141.7, 141.1, 139.7, 134.0, 133.9, 131.4, 129.5, 129.4, 129.05, 129.02, 128.34, 128.32, 128.25, 127.5, 127.1, 126.9, 126.4, 123.2, 120.0, 94.7, 89.4, 43.6, 38.9 | null | [(147.5, None, None), (141.7, None, None), (141.1, None, None), (139.7, None, None), (134.0, None, None), (133.9, None, None), (131.4, None, None), (129.5, None, None), (129.4, None, None), (129.05, None, None), (129.02, None, None), (128.34, None, None), (128.32, None, None), (128.25, None, None), (127.5, None, None),... | 30 | 26 | 24 |
10.1021_acs.orglett.1c02942 | Clc1ccccc1C/C(C#Cc1ccccc1)=C(\Cc1ccccc1Cl)c1ccccc1 | 9 | 9 | [0.15133554 0.69531257 0.34299042 0.81718753] | [0.14802163 0.82578131 0.84836274 0.88984379] | 1H NMR | 600 MHz | CDCl3 | 7.41-7.40 (m, 1H), 7.33-7.30 (m, 2H), 7.26-7.20 (m, 9H), 7.19-7.16 (m, 1H), 7.15-7.13 (m, 1H), 7.11-7.08 (m, 1H), 7.06-7.04 (m, 3H), 4.35 (s, 2H), 3.68 (s, 2H) | null | [('m', [], '1H', 7.41, 7.4), ('m', [], '2H', 7.33, 7.3), ('m', [], '9H', 7.26, 7.2), ('m', [], '1H', 7.19, 7.16), ('m', [], '1H', 7.15, 7.13), ('m', [], '1H', 7.11, 7.08), ('m', [], '3H', 7.06, 7.04), ('s', [], '2H', 4.35, 4.35), ('s', [], '2H', 3.68, 3.68)] | 22 | 16 | 22 |
10.1021_acs.orglett.1c02942 | Clc1ccccc1C/C(C#Cc1ccccc1)=C(\Cc1ccccc1Cl)c1ccccc1 | 9 | 9 | [0.15133554 0.69531257 0.34299042 0.81718753] | [0.14802163 0.82578131 0.84836274 0.88984379] | 13C NMR | 150 MHz | CDCl3 | 147.0, 139.6, 137.6, 136.8, 134.3, 134.2, 131.4, 130.7, 129.22, 129.19, 128.2, 128.15, 128.06, 128.0, 127.5, 127.4, 127.3, 126.6, 126.5, 123.4, 119.7, 94.7, 89.4, 40.6, 36.9 | null | [(147.0, None, None), (139.6, None, None), (137.6, None, None), (136.8, None, None), (134.3, None, None), (134.2, None, None), (131.4, None, None), (130.7, None, None), (129.22, None, None), (129.19, None, None), (128.2, None, None), (128.15, None, None), (128.06, None, None), (128.0, None, None), (127.5, None, None), ... | 30 | 26 | 25 |
10.1021_acs.orglett.1c02942 | C(#Cc1ccsc1)/C(Cc1ccccc1)=C(\Cc1ccccc1)c1ccsc1 | 10 | 10 | [0.15105939 0.23515626 0.33884802 0.34765629] | [0.14857395 0.35097658 0.84891508 0.53671877] | 1H NMR | 600 MHz | CDCl3 | 7.29-7.27 (m, 3H), 7.24 (d, J = 7.8 Hz, 2H), 7.22-7.13 (m, 8H), 6.98 (dd, J = 0.6, 4.8 Hz, 1H), 6.87 (dd, J = 1.2, 3.0 Hz, 1H), 6.83 (dd, J = 1.2, 4.8 Hz, 1H), 4.10 (s, 2H), 3.65 (s, 2H) | null | [('m', [], '3H', 7.29, 7.27), ('d', ['7.8Hz'], '2H', 7.24, 7.24), ('m', [], '8H', 7.22, 7.13), ('dd', ['0.6Hz', '4.8Hz'], '1H', 6.98, 6.98), ('dd', ['1.2Hz', '3.0Hz'], '1H', 6.87, 6.87), ('dd', ['1.2Hz', '4.8Hz'], '1H', 6.83, 6.83), ('s', [], '2H', 4.1, 4.1), ('s', [], '2H', 3.65, 3.65)] | 20 | 14 | 20 |
10.1021_acs.orglett.1c02942 | C(#Cc1ccsc1)/C(Cc1ccccc1)=C(\Cc1ccccc1)c1ccsc1 | 10 | 10 | [0.15105939 0.23515626 0.33884802 0.34765629] | [0.14857395 0.35097658 0.84891508 0.53671877] | 13C NMR | 150 MHz | CDCl3 | 142.6, 140.3, 139.9, 139.5, 129.7, 128.7, 128.6, 128.3, 128.1, 128.0, 126.1, 125.2, 125.0, 122.9, 122.5, 120.4, 89.8, 89.4, 43.5, 39.4 | null | [(142.6, None, None), (140.3, None, None), (139.9, None, None), (139.5, None, None), (129.7, None, None), (128.7, None, None), (128.6, None, None), (128.3, None, None), (128.1, None, None), (128.0, None, None), (126.1, None, None), (125.2, None, None), (125.0, None, None), (122.9, None, None), (122.5, None, None), (120... | 26 | 22 | 20 |
10.1021_acs.orglett.1c02942 | C(#CC1=CCCCC1)/C(Cc1ccccc1)=C(\Cc1ccccc1)C1=CCCCC1 | 10 | 10 | [0.15105939 0.57265626 0.34299042 0.68515631] | [0.14691699 0.69765626 0.84836274 0.88281257] | 1H NMR | 600 MHz | CDCl3 | 7.28-7.23 (m, 8H), 7.19-7.14 (m, 2H), 5.96-5.95 (m, 1H), 5.21-5.20 (m, 1H), 3.77 (s, 2H), 3.54 (s, 2H), 2.05 (br, 4H), 1.96-1.93 (m, 2H), 1.84-1.82 (m, 2H), 1.60-1.47 (m, 8H) | null | [('m', [], '8H', 7.28, 7.23), ('m', [], '2H', 7.19, 7.14), ('m', [], '1H', 5.96, 5.95), ('m', [], '1H', 5.21, 5.2), ('s', [], '2H', 3.77, 3.77), ('s', [], '2H', 3.54, 3.54), ('br', [], '4H', 2.05, 2.05), ('m', [], '2H', 1.96, 1.93), ('m', [], '2H', 1.84, 1.82), ('m', [], '8H', 1.6, 1.47)] | 32 | 18 | 32 |
10.1021_acs.orglett.1c02942 | C(#CC1=CCCCC1)/C(Cc1ccccc1)=C(\Cc1ccccc1)C1=CCCCC1 | 10 | 10 | [0.15105939 0.57265626 0.34299042 0.68515631] | [0.14691699 0.69765626 0.84836274 0.88281257] | 13C NMR | 150 MHz | CDCl3 | 149.5, 140.6, 140.2, 136.4, 133.9, 129.0, 128.8, 128.02, 127.96, 126.2, 125.8, 125.7, 121.1, 117.9, 95.1, 87.8, 41.2, 39.2, 29.2, 28.6, 25.7, 25.0, 22.8, 22.3, 22.0, 21.5 | null | [(149.5, None, None), (140.6, None, None), (140.2, None, None), (136.4, None, None), (133.9, None, None), (129.0, None, None), (128.8, None, None), (128.02, None, None), (127.96, None, None), (126.2, None, None), (125.8, None, None), (125.7, None, None), (121.1, None, None), (117.9, None, None), (95.1, None, None), (87... | 30 | 26 | 26 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(C)cc1 | 11 | 11 | [0.1509213 0.11992189 0.37612959 0.19843751] | [0.14802163 0.20781251 0.84946742 0.4683594 ] | 1H NMR | 600 MHz | CDCl3 | 7.42 (t, J = 7.2 Hz, 1H), 7.36 (d, J = 7.2 Hz, 1H), 7.33-7.24 (m, 10H), 7.21-7.20 (m, 1H), 7.08-7.04 (m, 2H), 6.95 (t, J = 7.2 Hz, 1H), 6.87 (d, J = 7.8 Hz, 2H), 6.67 (t, J = 7.2 Hz, 1H), 6.27 (d, J = 7.8 Hz, 2H), 5.95 (d, J = 7.2 Hz, 1H), 5.80 (d, J = 7.8 Hz, 1H), 4.67 (d, J = 17.4 Hz, 1H), 4.52 (d, J = 17.4 Hz, 1H), ... | null | [('t', ['7.2Hz'], '1H', 7.42, 7.42), ('d', ['7.2Hz'], '1H', 7.36, 7.36), ('m', [], '10H', 7.33, 7.24), ('m', [], '1H', 7.21, 7.2), ('m', [], '2H', 7.08, 7.04), ('t', ['7.2Hz'], '1H', 6.95, 6.95), ('d', ['7.8Hz'], '2H', 6.87, 6.87), ('t', ['7.2Hz'], '1H', 6.67, 6.67), ('d', ['7.8Hz'], '2H', 6.27, 6.27), ('d', ['7.2Hz'],... | 30 | 18 | 30 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(C)cc1 | 11 | 11 | [0.1509213 0.11992189 0.37612959 0.19843751] | [0.14802163 0.20781251 0.84946742 0.4683594 ] | 13C NMR | 150 MHz | CDCl3 | 147.7, 145.4, 143.6, 142.8, 140.4, 139.7, 138.0, 137.5, 136.5, 134.1, 131.2, 130.8, 129.4, 128.9, 128.83, 128.79, 128.78, 128.7, 128.5, 128.3, 128.0, 127.3, 126.4, 126.3, 125.7, 124.9, 124.6, 119.6, 34.0, 31.5, 21.2 | null | [(147.7, None, None), (145.4, None, None), (143.6, None, None), (142.8, None, None), (140.4, None, None), (139.7, None, None), (138.0, None, None), (137.5, None, None), (136.5, None, None), (134.1, None, None), (131.2, None, None), (130.8, None, None), (129.4, None, None), (128.9, None, None), (128.83, None, None), (12... | 37 | 29 | 31 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2C1=C(c1ccccc1)S(=O)c1ccccc1 | 11 | 11 | [0.16265809 0.50429689 0.34326659 0.58398441] | [0.14802163 0.59609376 0.84836274 0.85546882] | 1H NMR | 600 MHz | CDCl3 | 7.42 (t, J = 7.5 Hz, 1H), 7.37 (d, J = 7.8 Hz, 1H), 7.33-7.30 (m, 5H), 7.28 (d, J = 4.2 Hz, 4H), 7.25-7.24 (m, 1H), 7.21 (t, J = 6.9 Hz, 2H), 7.09-7.05 (m, 4H), 6.92 (t, J = 7.5 Hz, 1H), 6.67 (t, J = 7.5 Hz, 1H), 6.40 (d, J = 7.8 Hz, 2H), 5.91 (d, J = 7.8 Hz, 1H), 5.80 (d, J = 7.8 Hz, 1H), 4.67 (d, J = 17.4 Hz, 1H), 4.... | null | [('t', ['7.5Hz'], '1H', 7.42, 7.42), ('d', ['7.8Hz'], '1H', 7.37, 7.37), ('m', [], '5H', 7.33, 7.3), ('d', ['4.2Hz'], '4H', 7.28, 7.28), ('m', [], '1H', 7.25, 7.24), ('t', ['6.9Hz'], '2H', 7.21, 7.21), ('m', [], '4H', 7.09, 7.05), ('t', ['7.5Hz'], '1H', 6.92, 6.92), ('t', ['7.5Hz'], '1H', 6.67, 6.67), ('d', ['7.8Hz'], ... | 28 | 18 | 28 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2C1=C(c1ccccc1)S(=O)c1ccccc1 | 11 | 11 | [0.16265809 0.50429689 0.34326659 0.58398441] | [0.14802163 0.59609376 0.84836274 0.85546882] | 13C NMR | 150 MHz | CDCl3 | 147.9, 145.0, 143.5, 143.1, 140.8, 139.6, 137.9, 136.4, 134.0, 131.2, 130.7, 130.1, 129.2, 129.0, 128.8, 128.7, 128.5, 128.3, 128.1, 128.0, 127.3, 126.5, 126.4, 125.8, 124.9, 124.6, 119.6, 34.0, 31.5 | null | [(147.9, None, None), (145.0, None, None), (143.5, None, None), (143.1, None, None), (140.8, None, None), (139.6, None, None), (137.9, None, None), (136.4, None, None), (134.0, None, None), (131.2, None, None), (130.7, None, None), (130.1, None, None), (129.2, None, None), (129.0, None, None), (128.8, None, None), (128... | 36 | 28 | 29 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)/C(=C(/c2ccccc2)S(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 | 12 | 12 | [0.15078323 0.09482422 0.37557727 0.17373048] | [0.14691699 0.18525391 0.84836274 0.44453126] | 1H NMR | 600 MHz | CDCl3 | 7.41 (t, J = 7.5 Hz, 1H), 7.37-7.30 (m, 6H), 7.29-7.25 (m, 5H), 7.21-7.18 (m, 1H), 7.08-7.03 (m, 4H), 6.88 (t, J = 7.5 Hz, 1H), 6.66 (t, J = 7.5 Hz, 1H), 6.32 (d, J = 8.4 Hz, 2H), 5.86 (d, J = 7.8 Hz, 1H), 5.82 (d, J = 7.8 Hz, 1H), 4.69 (d, J = 17.4 Hz, 1H), 4.52 (d, J = 17.4 Hz, 1H), 4.10 (d, J = 16.2 Hz, 1H), 4.04 (d... | null | [('t', ['7.5Hz'], '1H', 7.41, 7.41), ('m', [], '6H', 7.37, 7.3), ('m', [], '5H', 7.29, 7.25), ('m', [], '1H', 7.21, 7.18), ('m', [], '4H', 7.08, 7.03), ('t', ['7.5Hz'], '1H', 6.88, 6.88), ('t', ['7.5Hz'], '1H', 6.66, 6.66), ('d', ['8.4Hz'], '2H', 6.32, 6.32), ('d', ['7.8Hz'], '1H', 5.86, 5.86), ('d', ['7.8Hz'], '1H', 5... | 36 | 18 | 36 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)/C(=C(/c2ccccc2)S(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 | 12 | 12 | [0.15078323 0.09482422 0.37557727 0.17373048] | [0.14691699 0.18525391 0.84836274 0.44453126] | 13C NMR | 150 MHz | CDCl3 | 153.8, 147.6, 145.5, 143.5, 142.5, 139.7, 138.0, 137.4, 136.5, 134.0, 131.0, 130.8, 129.3, 128.83, 128.77, 128.7, 128.6, 128.4, 128.2, 127.9, 127.1, 126.4, 126.3, 125.6, 125.0, 124.8, 124.3, 119.6, 34.7, 34.0, 31.5, 31.1 | null | [(153.8, None, None), (147.6, None, None), (145.5, None, None), (143.5, None, None), (142.5, None, None), (139.7, None, None), (138.0, None, None), (137.4, None, None), (136.5, None, None), (134.0, None, None), (131.0, None, None), (130.8, None, None), (129.3, None, None), (128.83, None, None), (128.77, None, None), (1... | 40 | 30 | 32 |
10.1021_acs.orglett.1c02942 | C1(Cc2ccccc2)=C(Cc2ccccc2)c2ccccc2/C1=C(\c1ccccc1)S(=O)c1ccc(OC)cc1 | 12 | 12 | [0.1516117 0.48593752 0.38579518 0.56562504] | [0.14802163 0.57734379 0.84946742 0.85859379] | 1H NMR | 600 MHz | CDCl3 | 7.43 (t, J = 7.5 Hz, 1H), 7.37 (d, J = 7.8 Hz, 1H), 7.34-7.29 (m, 5H), 7.27-7.24 (m, 5H), 7.22-7.18 (m, 1H), 7.08-7.04 (m, 2H), 6.98 (t, J = 7.8 Hz, 1H), 6.67 (t, J = 7.2 Hz, 1H), 6.57 (d, J = 8.4 Hz, 2H), 6.24 (d, J = 8.4 Hz, 2H), 5.96 (d, J = 7.8 Hz, 1H), 5.81 (d, J = 7.8 Hz, 1H), 4.68 (d, J = 17.4 Hz, 1H), 4.52 (d, ... | null | [('t', ['7.5Hz'], '1H', 7.43, 7.43), ('d', ['7.8Hz'], '1H', 7.37, 7.37), ('m', [], '5H', 7.34, 7.29), ('m', [], '5H', 7.27, 7.24), ('m', [], '1H', 7.22, 7.18), ('m', [], '2H', 7.08, 7.04), ('t', ['7.8Hz'], '1H', 6.98, 6.98), ('t', ['7.2Hz'], '1H', 6.67, 6.67), ('d', ['8.4Hz'], '2H', 6.57, 6.57), ('d', ['8.4Hz'], '2H', ... | 30 | 18 | 30 |
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