Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3c(OC)cccc3)C(=O)Nc3ccccc32)cc1 | 9 | 9 | [0.15367385 0.76171882 0.30154347 0.81640632] | [0.31536306 0.75703129 0.85018126 0.82500003] | 1H NMR | not_known | DMSO-d6 | 3.19 (d, J = 12.6 Hz, 1H), 3.41 (d, J = 12.6 Hz, 1H), 3.80 (s, 3H), 6.64 (d, J = 7.5 Hz, 1H), 6.87-6.91 (m, 2H), 6.99-7.05 (m, 3H), 7.12-7.20 (m, 5H), 7.26 (d, J = 7.8 Hz, 1H), 7.34-7.38 (m, 1H), 8.41 (s, 1H), 10.32 (s, 1H) | null | [('d', ['12.6Hz'], '1H', 3.19, 3.19), ('d', ['12.6Hz'], '1H', 3.41, 3.41), ('s', [], '3H', 3.8, 3.8), ('d', ['7.5Hz'], '1H', 6.64, 6.64), ('m', [], '2H', 6.91, 6.87), ('m', [], '3H', 7.05, 6.99), ('m', [], '5H', 7.2, 7.12), ('d', ['7.8Hz'], '1H', 7.26, 7.26), ('m', [], '1H', 7.38, 7.34), ('s', [], '1H', 8.41, 8.41), ('... | 20 | 15 | 20 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3c(OC)cccc3)C(=O)Nc3ccccc32)cc1 | 9 | 9 | [0.15367385 0.76171882 0.30154347 0.81640632] | [0.31536306 0.75703129 0.85018126 0.82500003] | 13C NMR | not_known | DMSO-d6 | 40.1, 55.7, 85.5, 109.6, 111.9, 119.2, 120.6, 121.4, 124.9, 125.8, 126.7, 127.8, 128.3, 129.6, 130.4, 132.0, 133.8, 142.5, 145.7, 157.3, 175.8 | null | [(40.1, None, None), (55.7, None, None), (85.5, None, None), (109.6, None, None), (111.9, None, None), (119.2, None, None), (120.6, None, None), (121.4, None, None), (124.9, None, None), (125.8, None, None), (126.7, None, None), (127.8, None, None), (128.3, None, None), (129.6, None, None), (130.4, None, None), (132.0,... | 23 | 21 | 21 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3ccccc3O)C(=O)Nc3ccccc32)cc1 | 10 | 10 | [0.15450302 0.13183595 0.30126709 0.18574219] | [0.31563946 0.12714844 0.84962845 0.1951172 ] | 1H NMR | 300 MHz | CDCl3 | 3.30 (d, J = 13.2 Hz, 1H), 3.54 (d, J = 13.2 Hz, 1H), 6.78-6.88 (m, 3H), 6.95-7.02 (m, 2H), 7.11-7.26 (m, 8H), 8.29 (s, 1H), 8.68 (s, 1H), 8.99 (s, 1H) | null | [('d', ['13.2Hz'], '1H', 3.3, 3.3), ('d', ['13.2Hz'], '1H', 3.54, 3.54), ('m', [], '3H', 6.88, 6.78), ('m', [], '2H', 7.02, 6.95), ('m', [], '8H', 7.26, 7.11), ('s', [], '1H', 8.29, 8.29), ('s', [], '1H', 8.68, 8.68), ('s', [], '1H', 8.99, 8.99)] | 18 | 15 | 18 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3ccccc3O)C(=O)Nc3ccccc32)cc1 | 10 | 10 | [0.15450302 0.13183595 0.30126709 0.18574219] | [0.31563946 0.12714844 0.84962845 0.1951172 ] | 13C NMR | 75 MHz | CDCl3 | 40.3, 86.1, 110.4, 115.8, 116.7, 119.6, 122.6, 125.2, 127.0, 127.1, 127.9, 130.2, 130.7, 131.0, 131.6, 133.1, 141.0, 153.3, 157.1, 176.8 | null | [(40.3, None, None), (86.1, None, None), (110.4, None, None), (115.8, None, None), (116.7, None, None), (119.6, None, None), (122.6, None, None), (125.2, None, None), (127.0, None, None), (127.1, None, None), (127.9, None, None), (130.2, None, None), (130.7, None, None), (131.0, None, None), (131.6, None, None), (133.1... | 22 | 20 | 20 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3cccc4ccccc34)C(=O)Nc3ccccc32)cc1 | 10 | 10 | [0.15422663 0.31562501 0.30181987 0.37109379] | [0.3142575 0.3121094 0.85128682 0.38007813] | 1H NMR | not_known | DMSO-d6 | 3.27 (d, J = 12.9 Hz, 1H), 3.48 (d, J = 12.9 Hz, 1H), 6.71 (d, J = 7.5 Hz, 1H), 6.90-6.94 (m, 1H), 7.03-7.06 (m, 2H), 7.13-7.17 (m, 4H), 7.25 (d, J = 7.2 Hz, 1H), 7.30-7.34 (m, 1H), 7.46-7.51 (m, 2H), 7.62 (d, J = 7.2 Hz, 1H), 7.90-7.95 (m, 2H), 8.25 (d, J = 8.4 Hz, 1H), 8.82 (s, 1H), 10.42 (s, 1H) | null | [('d', ['12.9Hz'], '1H', 3.27, 3.27), ('d', ['12.9Hz'], '1H', 3.48, 3.48), ('d', ['7.5Hz'], '1H', 6.71, 6.71), ('m', [], '1H', 6.94, 6.9), ('m', [], '2H', 7.06, 7.03), ('m', [], '4H', 7.17, 7.13), ('d', ['7.2Hz'], '1H', 7.25, 7.25), ('m', [], '1H', 7.34, 7.3), ('m', [], '2H', 7.51, 7.46), ('d', ['7.2Hz'], '1H', 7.62, 7... | 20 | 17 | 20 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3cccc4ccccc34)C(=O)Nc3ccccc32)cc1 | 10 | 10 | [0.15422663 0.31562501 0.30181987 0.37109379] | [0.3142575 0.3121094 0.85128682 0.38007813] | 13C NMR | not_known | DMSO-d6 | 39.5, 85.8, 109.6, 121.5, 124.9, 125.2, 125.3, 126.3, 126.8, 127.2, 127.3, 127.8, 128.5, 128.6, 129.3, 129.7, 130.5, 130.8, 133.5, 133.9, 142.8, 150.9, 176.1 | null | [(39.5, None, None), (85.8, None, None), (109.6, None, None), (121.5, None, None), (124.9, None, None), (125.2, None, None), (125.3, None, None), (126.3, None, None), (126.8, None, None), (127.2, None, None), (127.3, None, None), (127.8, None, None), (128.5, None, None), (128.6, None, None), (129.3, None, None), (129.7... | 26 | 24 | 23 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3ccco3)C(=O)Nc3ccccc32)cc1 | 10 | 10 | [0.15395024 0.52109377 0.29491008 0.57578127] | [0.29463368 0.51562504 0.85183962 0.58437501] | 1H NMR | not_known | DMSO-d6 | 3.17 (d, J = 12.6 Hz, 1H), 3.38 (d, J = 12.6 Hz, 1H), 6.55 (s, 1H), 6.64 (d, J = 7.5 Hz, 1H), 6.77 (d, J = 3.0 Hz, 1H), 6.89-6.97 (m, 3H), 7.12-7.17 (m, 5H), 7.70 (s, 1H), 8.23 (s, 1H), 10.30 (s, 1H) | null | [('d', ['12.6Hz'], '1H', 3.17, 3.17), ('d', ['12.6Hz'], '1H', 3.38, 3.38), ('s', [], '1H', 6.55, 6.55), ('d', ['7.5Hz'], '1H', 6.64, 6.64), ('d', ['3.0Hz'], '1H', 6.77, 6.77), ('m', [], '3H', 6.97, 6.89), ('m', [], '5H', 7.17, 7.12), ('s', [], '1H', 7.7, 7.7), ('s', [], '1H', 8.23, 8.23), ('s', [], '1H', 10.3, 10.3)] | 16 | 13 | 16 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3ccco3)C(=O)Nc3ccccc32)cc1 | 10 | 10 | [0.15395024 0.52109377 0.29491008 0.57578127] | [0.29463368 0.51562504 0.85183962 0.58437501] | 13C NMR | not_known | DMSO-d6 | 40.2, 85.6, 109.7, 112.0, 115.5, 121.5, 124.8, 126.8, 127.8, 128.2, 129.6, 130.4, 133.7, 141.0, 142.4, 145.4, 145.8, 175.7 | null | [(40.2, None, None), (85.6, None, None), (109.7, None, None), (112.0, None, None), (115.5, None, None), (121.5, None, None), (124.8, None, None), (126.8, None, None), (127.8, None, None), (128.2, None, None), (129.6, None, None), (130.4, None, None), (133.7, None, None), (141.0, None, None), (142.4, None, None), (145.4... | 20 | 18 | 18 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3cccs3)C(=O)Nc3ccccc32)cc1 | 10 | 10 | [0.15450302 0.7058594 0.29518645 0.76210939] | [0.30845327 0.70117195 0.84797009 0.76914068] | 1H NMR | not_known | DMSO-d6 | 3.58 (d, J = 12.3 Hz, 1H), 3.89 (d, J = 12.3 Hz, 1H), 6.64 (d, J = 7.5 Hz, 1H), 6.88-6.90 (m, 2H), 6.98-7.08 (m, 4H), 7.16-7.22 (m, 2H), 7.57 (d, J = 7.5 Hz, 1H), 7.66 (d, J = 4.8 Hz, 1H), 7.73 (d, J = 3.3 Hz, 1H), 8.61 (s, 1H), 10.61 (s, 1H) | null | [('d', ['12.3Hz'], '1H', 3.58, 3.58), ('d', ['12.3Hz'], '1H', 3.89, 3.89), ('d', ['7.5Hz'], '1H', 6.64, 6.64), ('m', [], '2H', 6.9, 6.88), ('m', [], '4H', 7.08, 6.98), ('m', [], '2H', 7.22, 7.16), ('d', ['7.5Hz'], '1H', 7.57, 7.57), ('d', ['4.8Hz'], '1H', 7.66, 7.66), ('d', ['3.3Hz'], '1H', 7.73, 7.73), ('s', [], '1H',... | 16 | 13 | 16 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O/N=C/c3cccs3)C(=O)Nc3ccccc32)cc1 | 10 | 10 | [0.15450302 0.7058594 0.29518645 0.76210939] | [0.30845327 0.70117195 0.84797009 0.76914068] | 13C NMR | not_known | DMSO-d6 | 39.2, 79.6, 109.9, 122.0, 125.2, 127.0, 127.1, 127.2, 127.8, 128.1, 129.4, 130.2, 130.3, 131.4, 132.1, 133.3, 142.5, 172.5 | null | [(39.2, None, None), (79.6, None, None), (109.9, None, None), (122.0, None, None), (125.2, None, None), (127.0, None, None), (127.1, None, None), (127.2, None, None), (127.8, None, None), (128.1, None, None), (129.4, None, None), (130.2, None, None), (130.3, None, None), (131.4, None, None), (132.1, None, None), (133.3... | 20 | 18 | 18 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O)C(=O)Nc3ccccc32)cc1 | 11 | 11 | [0.15201551 0.25625001 0.2368678 0.30390628] | [0.14980437 0.16367188 0.85018126 0.25117188] | 1H NMR | not_known | DMSO-d6 | 2.99 (d, J = 12.6 Hz, 1H), 3.15 (d, J = 12.6 Hz, 1H), 6.12 (s, 1H), 6.59 (d, J = 7.8 Hz, 1H), 6.87-6.92 (m, 3H), 7.07-7.12 (m, 5H), 10.05 (s, 1H) | null | [('d', ['12.6Hz'], '1H', 2.99, 2.99), ('d', ['12.6Hz'], '1H', 3.15, 3.15), ('s', [], '1H', 6.12, 6.12), ('d', ['7.8Hz'], '1H', 6.59, 6.59), ('m', [], '3H', 6.92, 6.87), ('m', [], '5H', 7.12, 7.07), ('s', [], '1H', 10.05, 10.05)] | 13 | 10 | 13 |
10.1002_chem.201201395 | c1ccc(C[C@]2(O)C(=O)Nc3ccccc32)cc1 | 11 | 11 | [0.15201551 0.25625001 0.2368678 0.30390628] | [0.14980437 0.16367188 0.85018126 0.25117188] | 13C NMR | not_known | DMSO-d6 | 43.6, 76.7, 109.4, 121.3, 124.7, 126.4, 127.6, 129.0, 130.2, 131.0, 135.1, 141.7, 178.9 | null | [(43.6, None, None), (76.7, None, None), (109.4, None, None), (121.3, None, None), (124.7, None, None), (126.4, None, None), (127.6, None, None), (129.0, None, None), (130.2, None, None), (131.0, None, None), (135.1, None, None), (141.7, None, None), (178.9, None, None)] | 15 | 13 | 13 |
10.1002_chem.201201395 | O=C1Nc2ccccc2[C@]1(O)CCO | 11 | 11 | [0.59921747 0.44375001 0.70756308 0.50000004] | [0.15035715 0.51640628 0.85073401 0.67734381] | 1H NMR | not_known | DMSO-d6 | 1.95-2.00 (m, 2H), 3.27-3.32 (m, 2H), 4.42 (t, J = 5.1 Hz, 1H), 5.91 (s, 1H), 6.79 (d, J = 7.8 Hz, 1H), 6.93-6.98 (m, 1H), 7.17-7.22 (m, 1H), 7.26 (d, J = 7.2 Hz, 1H), 10.22 (s, 1H) | null | [('m', [], '2H', 2.0, 1.95), ('m', [], '2H', 3.32, 3.27), ('t', ['5.1Hz'], '1H', 4.42, 4.42), ('s', [], '1H', 5.91, 5.91), ('d', ['7.8Hz'], '1H', 6.79, 6.79), ('m', [], '1H', 6.98, 6.93), ('m', [], '1H', 7.22, 7.17), ('d', ['7.2Hz'], '1H', 7.26, 7.26), ('s', [], '1H', 10.22, 10.22)] | 11 | 9 | 11 |
10.1002_chem.201201395 | O=C1Nc2ccccc2[C@]1(O)CCO | 11 | 11 | [0.59921747 0.44375001 0.70756308 0.50000004] | [0.15035715 0.51640628 0.85073401 0.67734381] | 13C NMR | not_known | DMSO-d6 | 40.6, 56.4, 74.4, 109.6, 121.7, 124.1, 129.0, 132.1, 141.7, 179.3 | null | [(40.6, None, None), (56.4, None, None), (74.4, None, None), (109.6, None, None), (121.7, None, None), (124.1, None, None), (129.0, None, None), (132.1, None, None), (141.7, None, None), (179.3, None, None)] | 10 | 10 | 10 |
10.1002_chem.201901243 | c1ccc(C2C(C=O)=CN(c3ccccc3)C=C2C=O)cc1 | 0 | 0 | [0.0809828 0.82500003 0.17274489 0.87500007] | [0.14704045 0.82578131 0.91540968 0.88984379] | 1H NMR | 300 MHz | CDCl3 | 9.37 (s, 2H, CHO), 7.58-7.50 (m, 2H, Ar), 7.45-7.34 (m, 6H, Ar), 7.30-7.22 (m, 3H, Ar, H-2), 7.19-7.13 (m, 1H, Ar), 5.09 (s, 1H, H-4) | null | [('s', [], '2H', 9.37, 9.37), ('m', [], '2H', 7.58, 7.5), ('m', [], '6H', 7.45, 7.34), ('m', [], '3H', 7.3, 7.22), ('m', [], '1H', 7.19, 7.13), ('s', [], '1H', 5.09, 5.09)] | 15 | 9 | 15 |
10.1002_chem.201901243 | c1ccc(C2C(C=O)=CN(c3ccccc3)C=C2C=O)cc1 | 0 | 0 | [0.0809828 0.82500003 0.17274489 0.87500007] | [0.14704045 0.82578131 0.91540968 0.88984379] | 13C NMR | 75 MHz | CDCl3 | 188.9, 143.8, 130.7, 128.7, 128.4, 128.0, 127.3, 123.9, 121.7, 77.8, 77.6, 77.3, 76.9, 34.3 | null | [(188.9, None, None), (143.8, None, None), (130.7, None, None), (128.7, None, None), (128.4, None, None), (128.0, None, None), (127.3, None, None), (123.9, None, None), (121.7, None, None), (77.8, None, None), (77.6, None, None), (77.3, None, None), (76.9, None, None), (34.3, None, None)] | 19 | 12 | 14 |
10.1002_chem.201901243 | c1ccc(N2C=C(C=O)C(c3ccc(Cl)cc3)C(C=O)=C2)cc1 | 1 | 1 | [0.08181198 0.08789063 0.17191571 0.17421876] | [0.19015757 0.0881836 0.92093752 0.15322267] | 1H NMR | 300 MHz | CDCl3 | 9.37 (s, 2H, CHO), 7.59-7.51 (m, 2H, Ar), 7.46-7.36 (m, 3H, Ar), 7.34-7.31 (m, 3H, Ar), 7.29 (s, 1H, Ar), 7.27-7.21 (m, 2H, H-2), 5.06 (s, 1H, H-4) | null | [('s', [], '2H', 9.37, 9.37), ('m', [], '2H', 7.59, 7.51), ('m', [], '3H', 7.46, 7.36), ('m', [], '3H', 7.34, 7.31), ('s', [], '1H', 7.29, 7.29), ('m', [], '2H', 7.27, 7.21), ('s', [], '1H', 5.06, 5.06)] | 14 | 8 | 14 |
10.1002_chem.201901243 | c1ccc(N2C=C(C=O)C(c3ccc(Cl)cc3)C(C=O)=C2)cc1 | 1 | 1 | [0.08181198 0.08789063 0.17191571 0.17421876] | [0.19015757 0.0881836 0.92093752 0.15322267] | 13C NMR | 75 MHz | CDCl3 | 188.8, 144.1, 142.9, 142.8, 133.0, 130.8, 129.9, 128.8, 128.2, 123.5, 121.7, 33.9 | null | [(188.8, None, None), (144.1, None, None), (142.9, None, None), (142.8, None, None), (133.0, None, None), (130.8, None, None), (129.9, None, None), (128.8, None, None), (128.2, None, None), (123.5, None, None), (121.7, None, None), (33.9, None, None)] | 19 | 12 | 12 |
10.1002_chem.201901243 | FC(F)(F)c1ccc(C2C(C=O)=CN(c3ccccc3)C=C2C=O)cc1 | 1 | 1 | [0.08125919 0.20859375 0.17274489 0.29453127] | [0.19015757 0.19589844 0.92093752 0.2732422 ] | 1H NMR | 300 MHz | CDCl3 | 9.39 (s, 2H, CHO), 7.60-7.49 (m, 6H, Ar), 7.48-7.38 (m, 3H, Ar), 7.35 (s, 2H, H-2), 5.17 (s, 1H, H-4) | null | [('s', [], '2H', 9.39, 9.39), ('m', [], '6H', 7.6, 7.49), ('m', [], '3H', 7.48, 7.38), ('s', [], '2H', 7.35, 7.35), ('s', [], '1H', 5.17, 5.17)] | 14 | 8 | 14 |
10.1002_chem.201901243 | FC(F)(F)c1ccc(C2C(C=O)=CN(c3ccccc3)C=C2C=O)cc1 | 1 | 1 | [0.08125919 0.20859375 0.17274489 0.29453127] | [0.19015757 0.19589844 0.92093752 0.2732422 ] | 13C NMR | 101 MHz | CDCl3 | 188.5, 147.6, 144.1, 142.3, 130.4, 128.5, 127.9, 125.4, 125.3, 125.2, 122.7, 121.4, 34.0 | null | [(188.5, None, None), (147.6, None, None), (144.1, None, None), (142.3, None, None), (130.4, None, None), (128.5, None, None), (127.9, None, None), (125.4, None, None), (125.3, None, None), (125.2, None, None), (122.7, None, None), (121.4, None, None), (34.0, None, None)] | 20 | 13 | 13 |
10.1002_chem.201901243 | FC(F)(F)c1ccc(C2C(C=O)=CN(c3ccccc3)C=C2C=O)cc1 | 1 | 1 | [0.08125919 0.20859375 0.17274489 0.29453127] | [0.19015757 0.19589844 0.92093752 0.2732422 ] | 19F NMR | 376 MHz | CDCl3 | -62.4 | null | [(-62.4, None, None)] | 3 | 1 | 1 |
10.1002_chem.201901243 | [C-]#[N+]c1ccc(C2C(C=O)=CN(c3ccccc3)C=C2C=O)cc1 | 1 | 1 | [0.08056821 0.32851564 0.17288308 0.41445314] | [0.18988118 0.32871096 0.9176208 0.39277344] | 1H NMR | 300 MHz | CDCl3 | 9.37 (s, 2H, CHO), 7.61-7.53 (m, 4H, Ar), 7.53-7.43 (m, 3H, Ar), 7.41-7.35 (m, 4H, Ar, H-2), 5.14 (s, 1H, H-4) | null | [('s', [], '2H', 9.37, 9.37), ('m', [], '4H', 7.61, 7.53), ('m', [], '3H', 7.53, 7.43), ('m', [], '4H', 7.41, 7.35), ('s', [], '1H', 5.14, 5.14)] | 14 | 8 | 14 |
10.1002_chem.201901243 | [C-]#[N+]c1ccc(C2C(C=O)=CN(c3ccccc3)C=C2C=O)cc1 | 1 | 1 | [0.08056821 0.32851564 0.17288308 0.41445314] | [0.18988118 0.32871096 0.9176208 0.39277344] | 13C NMR | 75 MHz | CDCl3 | 188.7, 149.3, 144.6, 142.6, 132.5, 130.8, 129.4, 128.4, 122.7, 121.8, 119.2, 111.0, 34.8 | null | [(188.7, None, None), (149.3, None, None), (144.6, None, None), (142.6, None, None), (132.5, None, None), (130.8, None, None), (129.4, None, None), (128.4, None, None), (122.7, None, None), (121.8, None, None), (119.2, None, None), (111.0, None, None), (34.8, None, None)] | 20 | 13 | 13 |
10.1002_chem.201901243 | c1ccc(N2C=C(C=O)C(c3cccc(C)c3)C(C=O)=C2)cc1 | 1 | 1 | [0.08132829 0.55507814 0.17302128 0.62695312] | [0.19098675 0.55625002 0.90545962 0.62031254] | 13C NMR | 75 MHz | CDCl3 | 188.9, 144.3, 143.8, 143.0, 138.2, 130.7, 129.2, 128.6, 128.1, 128.0, 125.4, 123.9, 121.7, 77.8, 34.2, 21.8 | null | [(188.9, None, None), (144.3, None, None), (143.8, None, None), (143.0, None, None), (138.2, None, None), (130.7, None, None), (129.2, None, None), (128.6, None, None), (128.1, None, None), (128.0, None, None), (125.4, None, None), (123.9, None, None), (121.7, None, None), (77.8, None, None), (34.2, None, None), (21.8,... | 20 | 15 | 16 |
10.1002_chem.201901243 | c1ccc(N2C=C(C=O)C(c3ccccc3Cl)C(C=O)=C2)cc1 | 1 | 1 | [0.08056821 0.66328129 0.17315948 0.73515628] | [0.19015757 0.66328129 0.92093752 0.72734378] | 13C NMR | 75 MHz | CDCl3 | 188.9, 144.9, 142.9, 140.7, 134.2, 132.8, 130.7, 130.5, 128.6, 128.1, 127.1, 122.3, 121.8, 34.5 | null | [(188.9, None, None), (144.9, None, None), (142.9, None, None), (140.7, None, None), (134.2, None, None), (132.8, None, None), (130.7, None, None), (130.5, None, None), (128.6, None, None), (128.1, None, None), (127.1, None, None), (122.3, None, None), (121.8, None, None), (34.5, None, None)] | 19 | 14 | 14 |
10.1002_chem.201901243 | c1ccc(N2C=C(C=O)C(c3ccccc3Br)C(C=O)=C2)cc1 | 1 | 1 | [0.0811901 0.76953132 0.17302128 0.84140631] | [0.10281776 0.76953132 0.91872641 0.82109378] | 1H NMR | 300 MHz | CDCl3 | 9.33 (s, 2H, CHO), 7.59-7.34 (m, 8H, Ar, H-2), 7.30-7.21 (m, 2H, Ar), 7.03 (t, J = 7.3 Hz, 1H, Ar), 5.43 (s, 1H, H-4) | null | [('s', [], '2H', 9.33, 9.33), ('m', [], '8H', 7.59, 7.34), ('m', [], '2H', 7.3, 7.21), ('t', ['7.3Hz'], '1H', 7.03, 7.03), ('s', [], '1H', 5.43, 5.43)] | 14 | 10 | 14 |
10.1002_chem.201901243 | c1ccc(N2C=C(C=O)C(C)C(C=O)=C2)cc1 | 1 | 1 | [0.08139739 0.86250004 0.17205391 0.91093753] | [0.18490613 0.85781251 0.92093752 0.92656253] | 1H NMR | 300 MHz | CDCl3 | 9.39 (s, 2H, CHO), 7.54-7.46 (m, 2H, Ar), 7.37 (t, J = 6.8 Hz, 1H, Ar), 7.30 (d, J = 7.6 Hz, 2H, Ar), 7.13 (s, 2H, H-2), 4.01 (q, J = 6.6 Hz, 1H, H-4), 1.22 (d, J = 6.6 Hz, 3H, CH3) | null | [('s', [], '2H', 9.39, 9.39), ('m', [], '2H', 7.54, 7.46), ('t', ['6.8Hz'], '1H', 7.37, 7.37), ('d', ['7.6Hz'], '2H', 7.3, 7.3), ('s', [], '2H', 7.13, 7.13), ('q', ['6.6Hz'], '1H', 4.01, 4.01), ('d', ['6.6Hz'], '3H', 1.22, 1.22)] | 13 | 7 | 13 |
10.1002_chem.201901243 | c1ccc(N2C=C(C=O)C(C)C(C=O)=C2)cc1 | 1 | 1 | [0.08139739 0.86250004 0.17205391 0.91093753] | [0.18490613 0.85781251 0.92093752 0.92656253] | 13C NMR | 75 MHz | CDCl3 | 189.4, 144.7, 130.6, 127.8, 125.6, 121.5, 23.8, 22.5 | null | [(189.4, None, None), (144.7, None, None), (130.6, None, None), (127.8, None, None), (125.6, None, None), (121.5, None, None), (23.8, None, None), (22.5, None, None)] | 14 | 9 | 8 |
10.1002_chem.201901243 | c1ccc(N2C=C(C=O)C(CC(C)C)C(C=O)=C2)cc1 | 2 | 2 | [0.08125919 0.11445313 0.17329767 0.18203126] | [0.18905201 0.11542969 0.9176208 0.19199219] | 1H NMR | 300 MHz | CDCl3 | 9.44 (s, 2H, CHO), 7.54-7.46 (m, 2H, Ar), 7.41-7.34 (t, J = 7.6 Hz, 1H, Ar), 7.34-7.29 (d, J = 7.6 Hz, 2H, Ar), 7.20 (s, 2H, H-2), 4.05 (t, J = 6.5 Hz, 1H, H-4), 1.55 (m, 1H, CHisobut), 1.34 (t, J = 6.5 Hz, 2H, CH2isobut), 0.94 (d, J = 6.5 Hz, 6H, CH3isobut) | null | [('s', [], '2H', 9.44, 9.44), ('m', [], '2H', 7.54, 7.46), ('t', ['7.6Hz'], '1H', 7.41, 7.34), ('d', ['7.6Hz'], '2H', 7.34, 7.29), ('s', [], '2H', 7.2, 7.2), ('t', ['6.5Hz'], '1H', 4.05, 4.05), ('m', [], '1H', 1.55, 1.55), ('t', ['6.5Hz'], '2H', 1.34, 1.34), ('d', ['6.5Hz'], '6H', 0.94, 0.94)] | 19 | 9 | 19 |
10.1002_chem.201901243 | c1ccc(N2C=C(C=O)C(CC(C)C)C(C=O)=C2)cc1 | 2 | 2 | [0.08125919 0.11445313 0.17329767 0.18203126] | [0.18905201 0.11542969 0.9176208 0.19199219] | 13C NMR | 75 MHz | CDCl3 | 189.5, 145.2, 142.9, 130.6, 127.8, 124.8, 121.5, 47.2, 26.2, 24.9, 23.4 | null | [(189.5, None, None), (145.2, None, None), (142.9, None, None), (130.6, None, None), (127.8, None, None), (124.8, None, None), (121.5, None, None), (47.2, None, None), (26.2, None, None), (24.9, None, None), (23.4, None, None)] | 17 | 11 | 11 |
10.1002_chem.201901243 | c1ccc(C2C(C=O)=CN(c3ccc(Cl)cc3)C=C2C=O)cc1 | 2 | 2 | [0.08056821 0.22148439 0.17288308 0.3074219 ] | [0.18960479 0.22167971 0.91375137 0.28691407] | 1H NMR | 300 MHz | CDCl3 | 9.36 (s, 2H, CHO), 7.50 (d, J = 8.9 Hz, 2H, Ar), 7.37-7.30 (m, 4H, Ar), 7.29-7.23 (m, 4H, Ar, H-2), 7.14 (t, J = 6.4 Hz, 1H, Ar), 5.06 (s, 1H, H-4) | null | [('s', [], '2H', 9.36, 9.36), ('d', ['8.9Hz'], '2H', 7.5, 7.5), ('m', [], '4H', 7.37, 7.3), ('m', [], '4H', 7.29, 7.23), ('t', ['6.4Hz'], '1H', 7.14, 7.14), ('s', [], '1H', 5.06, 5.06)] | 14 | 8 | 14 |
10.1002_chem.201901243 | c1ccc(C2C(C=O)=CN(c3ccc(Cl)cc3)C=C2C=O)cc1 | 2 | 2 | [0.08056821 0.22148439 0.17288308 0.3074219 ] | [0.18960479 0.22167971 0.91375137 0.28691407] | 13C NMR | 75 MHz | CDCl3 | 188.8, 144.1, 143.4, 141.4, 133.7, 130.8, 128.8, 128.4, 127.4, 124.0, 123.0, 34.3 | null | [(188.8, None, None), (144.1, None, None), (143.4, None, None), (141.4, None, None), (133.7, None, None), (130.8, None, None), (128.8, None, None), (128.4, None, None), (127.4, None, None), (124.0, None, None), (123.0, None, None), (34.3, None, None)] | 19 | 12 | 12 |
10.1002_chem.201901243 | COc1ccc(N2C=C(C=O)C(c3ccccc3)C(C=O)=C2)cc1 | 2 | 2 | [0.08139739 0.34179691 0.17177752 0.42851565] | [0.18656448 0.34218751 0.91872641 0.40742188] | 1H NMR | 300 MHz | CDCl3 | 9.36 (s, 2H, CHO), 7.41-7.34 (m, 2H, Ar), 7.32-7.24 (m, 5H, Ar), 7.21 (s, 2H, H-2), 7.02 (d, J = 9.1 Hz, 2H, Ar), 5.09 (s, 1H, H-4), 3.87 (s, 3H, OCH3) | null | [('s', [], '2H', 9.36, 9.36), ('m', [], '2H', 7.41, 7.34), ('m', [], '5H', 7.32, 7.24), ('s', [], '2H', 7.21, 7.21), ('d', ['9.1Hz'], '2H', 7.02, 7.02), ('s', [], '1H', 5.09, 5.09), ('s', [], '3H', 3.87, 3.87)] | 17 | 9 | 17 |
10.1002_chem.201901243 | COc1ccc(N2C=C(C=O)C(c3ccccc3)C(C=O)=C2)cc1 | 2 | 2 | [0.08139739 0.34179691 0.17177752 0.42851565] | [0.18656448 0.34218751 0.91872641 0.40742188] | 13C NMR | 101 MHz | CDCl3 | 188.6, 159.1, 144.4, 144.2, 135.8, 128.4, 128.1, 126.9, 123.4, 123.0, 115.4, 55.8, 33.8 | null | [(188.6, None, None), (159.1, None, None), (144.4, None, None), (144.2, None, None), (135.8, None, None), (128.4, None, None), (128.1, None, None), (126.9, None, None), (123.4, None, None), (123.0, None, None), (115.4, None, None), (55.8, None, None), (33.8, None, None)] | 20 | 13 | 13 |
10.1002_chem.201901243 | CCCCN1C=C(C=O)C(c2ccccc2)C(C=O)=C1 | 2 | 2 | [0.0810519 0.46250002 0.17329767 0.51484379] | [0.19015757 0.46250002 0.9176208 0.52734379] | 1H NMR | 300 MHz | CDCl3 | 9.28 (s, 2H,CHO), 7.31-7.21 (m, 4H, Ar), 7.18-7.09 (m, 1H, Ar), 6.86 (s, 2H, H-2), 5.03 (s, 1H, H-4), 3.56 (t, J = 7.2 Hz, 2H, CH2), 1.87-1.71 (m, 2H, CH2), 1.53-1.40 (m, 2H, CH2), 1.03 (t, J = 7.3 Hz, 3H, CH3) | null | [('s', [], '2H', 9.28, 9.28), ('m', [], '4H', 7.31, 7.21), ('m', [], '1H', 7.18, 7.09), ('s', [], '2H', 6.86, 6.86), ('s', [], '1H', 5.03, 5.03), ('t', ['7.2Hz'], '2H', 3.56, 3.56), ('m', [], '2H', 1.87, 1.71), ('m', [], '2H', 1.53, 1.4), ('t', ['7.3Hz'], '3H', 1.03, 1.03)] | 19 | 10 | 19 |
10.1002_chem.201901243 | CCCCN1C=C(C=O)C(c2ccccc2)C(C=O)=C1 | 2 | 2 | [0.0810519 0.46250002 0.17329767 0.51484379] | [0.19015757 0.46250002 0.9176208 0.52734379] | 13C NMR | 75 MHz | CDCl3 | 188.6, 145.8, 145.0, 128.6, 128.3, 127.0, 122.3, 55.5, 34.0, 32.5, 19.9, 14.0 | null | [(188.6, None, None), (145.8, None, None), (145.0, None, None), (128.6, None, None), (128.3, None, None), (127.0, None, None), (122.3, None, None), (55.5, None, None), (34.0, None, None), (32.5, None, None), (19.9, None, None), (14.0, None, None)] | 17 | 12 | 12 |
10.1002_chem.201901243 | CCOC(=O)C1=CN(c2ccccc2)C=C(C(OCC)=O)C1c1ccccc1 | 4 | 4 | [0.08022272 0.89921878 0.19015757 0.95078131] | [0.20508273 0.88593754 0.92149032 0.92421876] | 1H NMR | 400 MHz | CDCl3 | 7.66 (s, 2H, H-2), 7.50-7.43 (m, 2H, Ar), 7.40-7.34 (m, 3H, Ar), 7.33-7.28 (m, 4H, Ar), 7.17 (t, J = 7.2 Hz, 1H, Ar), 4.96 (s, 1H, H-4), 4.18-4.01 (m, 4H, CH2), 1.20 (t, J = 7.1 Hz, 6H, CH3) | null | [('s', [], '2H', 7.66, 7.66), ('m', [], '2H', 7.5, 7.43), ('m', [], '3H', 7.4, 7.34), ('m', [], '4H', 7.33, 7.28), ('t', ['7.2Hz'], '1H', 7.17, 7.17), ('s', [], '1H', 4.96, 4.96), ('m', [], '4H', 4.18, 4.01), ('t', ['7.1Hz'], '6H', 1.2, 1.2)] | 23 | 10 | 23 |
10.1002_chem.201901243 | CCOC(=O)C1=CN(c2ccccc2)C=C(C(OCC)=O)C1c1ccccc1 | 4 | 4 | [0.08022272 0.89921878 0.19015757 0.95078131] | [0.20508273 0.88593754 0.92149032 0.92421876] | 13C NMR | 101 MHz | CDCl3 | 166.8, 135.5, 129.9, 128.4, 128.0, 126.6, 126.3, 120.7, 111.0, 60.3, 37.7, 29.6, 14.2 | null | [(166.8, None, None), (135.5, None, None), (129.9, None, None), (128.4, None, None), (128.0, None, None), (126.6, None, None), (126.3, None, None), (120.7, None, None), (111.0, None, None), (60.3, None, None), (37.7, None, None), (29.6, None, None), (14.2, None, None)] | 23 | 14 | 13 |
10.1002_chem.201901243 | c1ccc([C@@H]2C(C(OCCC=C)=O)=CN(c3ccccc3)C=C2C=O)cc1 | 5 | 5 | [0.08015363 0.42265628 0.19513263 0.47734378] | [0.07849528 0.41992191 0.92425424 0.52812503] | 13C NMR | 75 MHz | CDCl3 | 189.2, 166.6, 145.3, 143.9, 143.2, 136.2, 134.3, 130.5, 128.6, 128.5, 127.4, 127.1, 123.0, 121.4, 117.4, 112.9, 64.0, 36.2, 33.4 | null | [(189.2, None, None), (166.6, None, None), (145.3, None, None), (143.9, None, None), (143.2, None, None), (136.2, None, None), (134.3, None, None), (130.5, None, None), (128.6, None, None), (128.5, None, None), (127.4, None, None), (127.1, None, None), (123.0, None, None), (121.4, None, None), (117.4, None, None), (112... | 23 | 19 | 19 |
10.1002_chem.201901243 | CCOC(=O)C1=CN(c2ccccc2)C=C(C=O)[C@H]1c1ccc(C(F)(F)F)cc1 | 5 | 5 | [0.08077551 0.68828128 0.16638788 0.77578126] | [0.17771994 0.6894532 0.92314863 0.79414067] | 1H NMR | 300 MHz | CDCl3 | 9.34 (s, 1H, CHO), 7.73 (d, J = 1.6 Hz, 1H, H-2), 7.57-7.45 (m, 6H, Ar), 7.42-7.32 (m, 3H, Ar), 7.28 (d, J = 1.6 Hz, 1H, H-6), 5.12 (s, 1H, H-4), 4.18-4.05 (m, 2H, CH2), 1.19 (t, J = 7.1 Hz, 3H, CH3) | null | [('s', [], '1H', 9.34, 9.34), ('d', ['1.6Hz'], '1H', 7.73, 7.73), ('m', [], '6H', 7.57, 7.45), ('m', [], '3H', 7.42, 7.32), ('d', ['1.6Hz'], '1H', 7.28, 7.28), ('s', [], '1H', 5.12, 5.12), ('m', [], '2H', 4.18, 4.05), ('t', ['7.1Hz'], '3H', 1.19, 1.19)] | 18 | 11 | 18 |
10.1002_chem.201901243 | CCOC(=O)C1=CN(c2ccccc2)C=C(C=O)[C@H]1c1ccc(C(F)(F)F)cc1 | 5 | 5 | [0.08077551 0.68828128 0.16638788 0.77578126] | [0.17771994 0.6894532 0.92314863 0.79414067] | 13C NMR | 75 MHz | CDCl3 | 189.0, 166.2, 149.1, 144.4, 143.0, 136.5, 130.6, 128.9, 127.7, 125.6, 125.5, 122.2, 121.5, 112.4, 61.0, 36.3, 14.5 | null | [(189.0, None, None), (166.2, None, None), (149.1, None, None), (144.4, None, None), (143.0, None, None), (136.5, None, None), (130.6, None, None), (128.9, None, None), (127.7, None, None), (125.6, None, None), (125.5, None, None), (122.2, None, None), (121.5, None, None), (112.4, None, None), (61.0, None, None), (36.3... | 22 | 18 | 17 |
10.1002_chem.201901243 | CCOC(=O)C1=CN(c2ccccc2)C=C(C=O)[C@H]1c1ccc(C(F)(F)F)cc1 | 5 | 5 | [0.08077551 0.68828128 0.16638788 0.77578126] | [0.17771994 0.6894532 0.92314863 0.79414067] | 19F NMR | 376 MHz | CDCl3 | -62.4 | null | [(-62.4, None, None)] | 3 | 1 | 1 |
10.1002_chem.201901243 | O(C(=O)C1=CN(c2ccccc2)C=C(C=O)[C@H]1c1cccc(C)c1)CC | 6 | 6 | [0.08070641 0.24765627 0.16915179 0.32109378] | [0.07904806 0.24609377 0.92204313 0.35351566] | 1H NMR | 300 MHz | CDCl3 | 9.34 (s, 1H, CHO), 7.70 (d, J = 1.6 Hz, 1H, H-2), 7.51 (t, J = 8.1 Hz, 2H, Ar), 7.40-7.30 (m, 3H, Ar), 7.25 (d, J = 1.6 Hz, 1H, H-6), 7.21-7.11 (m, 3H, Ar), 7.03-6.94 (m, 1H, Ar), 5.00 (s, 1H, H-4), 4.19-4.04 (m, 2H, CH2), 2.31 (s, 3H, CH3Ar), 1.20 (t, J = 7.1 Hz, 3H, CH3) | null | [('s', [], '1H', 9.34, 9.34), ('d', ['1.6Hz'], '1H', 7.7, 7.7), ('t', ['8.1Hz'], '2H', 7.51, 7.51), ('m', [], '3H', 7.4, 7.3), ('d', ['1.6Hz'], '1H', 7.25, 7.25), ('m', [], '3H', 7.21, 7.11), ('m', [], '1H', 7.03, 6.94), ('s', [], '1H', 5.0, 5.0), ('m', [], '2H', 4.19, 4.04), ('s', [], '3H', 2.31, 2.31), ('t', ['7.1Hz'... | 21 | 14 | 21 |
10.1002_chem.201901243 | O(C(=O)C1=CN(c2ccccc2)C=C(C=O)[C@H]1c1cccc(C)c1)CC | 6 | 6 | [0.08070641 0.24765627 0.16915179 0.32109378] | [0.07904806 0.24609377 0.92204313 0.35351566] | 13C NMR | 75 MHz | CDCl3 | 189.2, 166.6, 145.3, 144.0, 143.3, 138.0, 135.9, 130.5, 129.3, 128.4, 127.9, 127.3, 125.6, 122.9, 121.4, 113.2, 60.8, 36.1, 21.8, 14.5 | null | [(189.2, None, None), (166.6, None, None), (145.3, None, None), (144.0, None, None), (143.3, None, None), (138.0, None, None), (135.9, None, None), (130.5, None, None), (129.3, None, None), (128.4, None, None), (127.9, None, None), (127.3, None, None), (125.6, None, None), (122.9, None, None), (121.4, None, None), (113... | 22 | 20 | 20 |
10.1002_chem.201901243 | O(C(=O)C1=CN(c2ccccc2)C=C(C=O)[C@@H]1C)CC | 6 | 6 | [0.08043002 0.64921878 0.16638788 0.70234379] | [0.07738971 0.64804693 0.92425424 0.75468753] | 1H NMR | 300 MHz | CDCl3 | 9.37 (s, 1H, CHO), 7.50 (d, J = 1.6 Hz, 1H, H-2), 7.49-7.42 (m, 2H, Ar), 7.32 (d, J = 7.3 Hz, 1H, Ar), 7.29-7.27 (m, 1H, Ar), 7.26-7.24 (m, 1H, Ar), 7.12 (d, J = 1.6 Hz, 1H, H-6), 4.35-4.13 (m, 2H, CH2), 3.94 (q, J = 6.5 Hz, 1H, H-4), 1.30 (t, J = 7.1 Hz, 3H, CH3Et), 1.21 (d, J = 6.5 Hz, 3H, CH3) | null | [('s', [], '1H', 9.37, 9.37), ('d', ['1.6Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 7.49, 7.42), ('d', ['7.3Hz'], '1H', 7.32, 7.32), ('m', [], '1H', 7.29, 7.27), ('m', [], '1H', 7.26, 7.24), ('d', ['1.6Hz'], '1H', 7.12, 7.12), ('m', [], '2H', 4.35, 4.13), ('q', ['6.5Hz'], '1H', 3.94, 3.94), ('t', ['7.1Hz'], '3H', 1.3, 1.3)... | 17 | 10 | 17 |
10.1002_chem.201901243 | O(C(=O)C1=CN(c2ccccc2)C=C(C=O)[C@@H]1C)CC | 6 | 6 | [0.08043002 0.64921878 0.16638788 0.70234379] | [0.07738971 0.64804693 0.92425424 0.75468753] | 13C NMR | 75 MHz | CDCl3 | 186.9, 164.1, 142.4, 140.4, 133.3, 127.5, 124.3, 121.2, 118.3, 111.6, 57.9, 22.5, 20.5, 11.8 | null | [(186.9, None, None), (164.1, None, None), (142.4, None, None), (140.4, None, None), (133.3, None, None), (127.5, None, None), (124.3, None, None), (121.2, None, None), (118.3, None, None), (111.6, None, None), (57.9, None, None), (22.5, None, None), (20.5, None, None), (11.8, None, None)] | 16 | 14 | 14 |
10.1002_chem.201901243 | c1ccc(N2C=C(C(OC)=O)[C@@H](C)C(C=O)=C2)cc1 | 6 | 6 | [0.0809137 0.78203128 0.17329767 0.83359381] | [0.07960085 0.78007815 0.92204313 0.87500007] | 1H NMR | 300 MHz | CDCl3 | 9.37 (s, 1H, CHO), 7.51 (d, J = 1.5 Hz, 1H, H-2), 7.49-7.41 (m, 2H, Ar), 7.32 (d, J = 7.4 Hz, 1H, Ar), 7.29-7.23 (m, 2H, Ar), 7.12 (d, J = 1.5 Hz, 1H, H-6), 3.93 (q, J = 6.5 Hz, 1H, H-4), 3.77 (s, 3H, OCH3), 1.20 (d, J = 6.5 Hz, 3H, CH3) | null | [('s', [], '1H', 9.37, 9.37), ('d', ['1.5Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 7.49, 7.41), ('d', ['7.4Hz'], '1H', 7.32, 7.32), ('m', [], '2H', 7.29, 7.23), ('d', ['1.5Hz'], '1H', 7.12, 7.12), ('q', ['6.5Hz'], '1H', 3.93, 3.93), ('s', [], '3H', 3.77, 3.77), ('d', ['6.5Hz'], '3H', 1.2, 1.2)] | 15 | 9 | 15 |
10.1002_chem.201901243 | c1ccc(N2C=C(C(OC)=O)[C@@H](C)C(C=O)=C2)cc1 | 6 | 6 | [0.0809137 0.78203128 0.17329767 0.83359381] | [0.07960085 0.78007815 0.92204313 0.87500007] | 13C NMR | 75 MHz | CDCl3 | 189.7, 167.4, 145.1, 143.2, 136.4, 130.4, 127.2, 124.1, 121.2, 114.1, 51.9, 25.3, 23.3 | null | [(189.7, None, None), (167.4, None, None), (145.1, None, None), (143.2, None, None), (136.4, None, None), (130.4, None, None), (127.2, None, None), (124.1, None, None), (121.2, None, None), (114.1, None, None), (51.9, None, None), (25.3, None, None), (23.3, None, None)] | 15 | 13 | 13 |
10.1002_chem.201901243 | CCOC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C=O)[C@@H]1c1ccccc1 | 7 | 7 | [0.081121 0.1951172 0.16680247 0.28027346] | [0.1793783 0.19453126 0.92425424 0.29687502] | 1H NMR | 300 MHz | CDCl3 | 9.33 (s, 1H, CHO), 7.65 (d, J = 1.6 Hz, 1H, H-2), 7.47 (d, J = 9.0 Hz, 2H, Ar), 7.35 (d, J = 7.1 Hz, 2H, Ar), 7.31-7.23 (m, 4H, Ar, H-6), 7.21-7.13 (m, 2H, Ar), 5.03 (s, 1H, H-4), 4.17-4.05 (m, 2H, CH2), 1.19 (t, J = 7.1 Hz, 3H, CH3) | null | [('s', [], '1H', 9.33, 9.33), ('d', ['1.6Hz'], '1H', 7.65, 7.65), ('d', ['9.0Hz'], '2H', 7.47, 7.47), ('d', ['7.1Hz'], '2H', 7.35, 7.35), ('m', [], '4H', 7.31, 7.23), ('m', [], '2H', 7.21, 7.13), ('s', [], '1H', 5.03, 5.03), ('m', [], '2H', 4.17, 4.05), ('t', ['7.1Hz'], '3H', 1.19, 1.19)] | 18 | 11 | 18 |
10.1002_chem.201901243 | CCOC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C=O)[C@@H]1c1ccccc1 | 7 | 7 | [0.081121 0.1951172 0.16680247 0.28027346] | [0.1793783 0.19453126 0.92425424 0.29687502] | 13C NMR | 75 MHz | CDCl3 | 184.4, 161.7, 140.4, 138.7, 137.0, 130.8, 128.3, 125.8, 123.8, 123.8, 122.4, 118.4, 117.9, 108.7, 56.2, 31.4, 9.7 | null | [(184.4, None, None), (161.7, None, None), (140.4, None, None), (138.7, None, None), (137.0, None, None), (130.8, None, None), (128.3, None, None), (125.8, None, None), (123.8, None, None), (123.8, None, None), (122.4, None, None), (118.4, None, None), (117.9, None, None), (108.7, None, None), (56.2, None, None), (31.4... | 21 | 17 | 17 |
10.1002_chem.201901243 | O(C(=O)C1=CN(c2ccc(OC)cc2)C=C(C=O)[C@H]1c1ccccc1)CC | 7 | 7 | [0.08181198 0.328125 0.16915179 0.41445314] | [0.10171219 0.32851564 0.92204313 0.43398439] | 1H NMR | 300 MHz | CDCl3 | 9.31 (s, 1H, CHO), 7.60 (d, J = 1.5 Hz, 1H, H-2), 7.37 (d, J = 7.3 Hz, 2H, Ar), 7.30-7.24 (m, 4H, Ar), 7.20-7.15 (m, 1H, Ar), 7.14 (d, J = 1.5 Hz, 1H, H-6), 6.99 (d, J = 7.3 Hz, 2H, Ar), 5.03 (s, 1H, H-4), 4.16-4.03 (m, 2H, CH2), 3.86 (s, 3H, OCH3), 1.18 (t, J = 7.1 Hz, 3H, CH3) | null | [('s', [], '1H', 9.31, 9.31), ('d', ['1.5Hz'], '1H', 7.6, 7.6), ('d', ['7.3Hz'], '2H', 7.37, 7.37), ('m', [], '4H', 7.3, 7.24), ('m', [], '1H', 7.2, 7.15), ('d', ['1.5Hz'], '1H', 7.14, 7.14), ('d', ['7.3Hz'], '2H', 6.99, 6.99), ('s', [], '1H', 5.03, 5.03), ('m', [], '2H', 4.16, 4.03), ('s', [], '3H', 3.86, 3.86), ('t',... | 21 | 12 | 21 |
10.1002_chem.201901243 | O(C(=O)C1=CN(c2ccc(OC)cc2)C=C(C=O)[C@H]1c1ccccc1)CC | 7 | 7 | [0.08181198 0.328125 0.16915179 0.41445314] | [0.10171219 0.32851564 0.92204313 0.43398439] | 13C NMR | 75 MHz | CDCl3 | 189.1, 166.7, 159.0, 145.6, 144.7, 136.7, 129.0, 128.5, 128.4, 127.0, 123.5, 122.3, 115.5, 112.5, 7, 56.0, 36.1, 14.5 | null | [(189.1, None, None), (166.7, None, None), (159.0, None, None), (145.6, None, None), (144.7, None, None), (136.7, None, None), (129.0, None, None), (128.5, None, None), (128.4, None, None), (127.0, None, None), (123.5, None, None), (122.3, None, None), (115.5, None, None), (112.5, None, None), (7.0, None, None), (56.0,... | 22 | 18 | 18 |
10.1002_chem.201901243 | C(C)OC(C1[C@H](C2C(Br)=CC=CC=2)C(C(=O)OC)=CN(C2C=CC=CC=2)C=1)=O | 8 | 8 | [0.39081803 0.15839844 0.50690261 0.23183595] | [0.07738971 0.2748047 0.92204313 0.39394533] | 1H NMR | 300 MHz | CDCl3 | 7.79 (d, J = 1.5 Hz, 1H, H-2), 7.67 (d, J = 1.5 Hz, 1H, H-6), 7.52-7.43 (m, 3H, Ar), 7.40-7.27 (m, 5H), 7.07-6.95 (m, 1H), 5.41 (s, 1H, H-4), 4.23-4.00 (m, 2H, CH2), 3.65 (s, 3H, OCH3), 1.19 (t, J = 7.1 Hz, 3H, CH3) | null | [('d', ['1.5Hz'], '1H', 7.79, 7.79), ('d', ['1.5Hz'], '1H', 7.67, 7.67), ('m', [], '3H', 7.52, 7.43), ('m', [], '5H', 7.4, 7.27), ('m', [], '1H', 7.07, 6.95), ('s', [], '1H', 5.41, 5.41), ('m', [], '2H', 4.23, 4.0), ('s', [], '3H', 3.65, 3.65), ('t', ['7.1Hz'], '3H', 1.19, 1.19)] | 20 | 13 | 20 |
10.1002_chem.201901243 | C(C)OC(C1[C@H](C2C(Br)=CC=CC=2)C(C(=O)OC)=CN(C2C=CC=CC=2)C=1)=O | 8 | 8 | [0.39081803 0.15839844 0.50690261 0.23183595] | [0.07738971 0.2748047 0.92204313 0.39394533] | 13C NMR | 75 MHz | CDCl3 | 167.5, 167.0, 145.9, 143.4, 136.6, 133.2, 131.9, 130.3, 128.3, 127.9, 126.8, 124.0, 121.0, 111.3, 110.9, 60.7, 51.8, 37.9, 14.6 | null | [(167.5, None, None), (167.0, None, None), (145.9, None, None), (143.4, None, None), (136.6, None, None), (133.2, None, None), (131.9, None, None), (130.3, None, None), (128.3, None, None), (127.9, None, None), (126.8, None, None), (124.0, None, None), (121.0, None, None), (111.3, None, None), (110.9, None, None), (60.... | 22 | 20 | 19 |
10.1002_chem.201901243 | COC(=O)[C@@H](O)c1ccccc1 | 9 | 9 | [0.4018737 0.16855469 0.48921355 0.20644533] | [0.07960085 0.24609377 0.92425424 0.35039065] | 1H NMR | 300 MHz | CDCl3 | 7.46-7.32 (m, 5H, Ar), 5.18 (s, 1H, CH), 3.77 (s, 3H, CH3), 3.34 (s, 1H, OH) | null | [('m', [], '5H', 7.46, 7.32), ('s', [], '1H', 5.18, 5.18), ('s', [], '3H', 3.77, 3.77), ('s', [], '1H', 3.34, 3.34)] | 10 | 6 | 10 |
10.1002_asia.202100037 | COc1c(N)ccc(Br)c1F | 1 | 1 | [0.55508113 0.18203126 0.66554502 0.22382813] | [0.14028915 0.26484376 0.85664758 0.43828128] | 1H NMR | 400 MHz | CDCl3 | 7.00 (dd, J = 8.8, 7.3 Hz, 1H), 6.41 (dd, J = 8.8, 1.4 Hz, 1H), 3.92-3.91 (m, 5H) | null | [('dd', ['8.8Hz', '7.3Hz'], '1H', 7.0, 7.0), ('dd', ['8.8Hz', '1.4Hz'], '1H', 6.41, 6.41), ('m', [], '5H', 3.92, 3.91)] | 7 | 4 | 7 |
10.1002_asia.202100037 | COc1c(N)ccc(Br)c1F | 1 | 1 | [0.55508113 0.18203126 0.66554502 0.22382813] | [0.14028915 0.26484376 0.85664758 0.43828128] | 13C NMR | 100 MHz | CDCl3 | 152.7 (d, JC-F = 243 Hz), 140.6 (d, JC-F = 5.8 Hz), 135.7 (d, JC-F = 1.4 Hz), 126.9 (d, JC-F = 1.7 Hz), 111.3 (d, JC-F = 3.3 Hz), 96.8 (d, JC-F = 19.7 Hz), 60.9 (d, JC-F = 5.8 Hz) | null | [(152.7, 'd', 243.0), (140.6, 'd', 5.8), (135.7, 'd', 1.4), (126.9, 'd', 1.7), (111.3, 'd', 3.3), (96.8, 'd', 19.7), (60.9, 'd', 5.8)] | 7 | 7 | 7 |
10.1002_asia.202100037 | COc1c(/N=N/c2ccc(Br)c(F)c2OC)ccc(Br)c1F | 3 | 3 | [0.5379592 0.15195314 0.72574783 0.19609376] | [0.13918451 0.23789065 0.85719987 0.35820315] | 1H NMR | 400 MHz | CDCl3 | 7.38 (dd, J = 9.0, 1.7 Hz, 2H), 7.30 (dd, J = 9.0, 6.4 Hz, 2H), 4.18 (d, J = 1.2 Hz, 6H) | null | [('dd', ['9.0Hz', '1.7Hz'], '2H', 7.38, 7.38), ('dd', ['9.0Hz', '6.4Hz'], '2H', 7.3, 7.3), ('d', ['1.2Hz'], '6H', 4.18, 4.18)] | 10 | 3 | 10 |
10.1002_asia.202100037 | COc1c(/N=N/c2ccc(Br)c(F)c2OC)ccc(Br)c1F | 3 | 3 | [0.5379592 0.15195314 0.72574783 0.19609376] | [0.13918451 0.23789065 0.85719987 0.35820315] | 13C NMR | 100 MHz | CDCl3 | 153.4 (d, JC-F = 247 Hz), 147.3 (d, JC-F = 13.2 Hz), 145.8 (d, JC-F = 2.5 Hz), 126.7, 113.6 (d, JC-F = 18.9 Hz), 112.9 (d, JC-F = 4.1 Hz), 63.7 (d, JC-F = 3.3 Hz) | null | [(153.4, 'd', 247.0), (147.3, 'd', 13.2), (145.8, 'd', 2.5), (126.7, None, None), (113.6, 'd', 18.9), (112.9, 'd', 4.1), (63.7, 'd', 3.3)] | 14 | 7 | 7 |
10.1002_asia.202100037 | Oc1c(N=Nc2ccc(Br)c(F)c2O)ccc(Br)c1F | 5 | 5 | [0.61528393 0.15214845 0.8008633 0.19589844] | [0.13973684 0.23789065 0.85719987 0.41132813] | 13C NMR | not_known | DMSO-d6 | 149.1 (d, JC-F = 241 Hz), 144.8 (d, JC-F = 14.0 Hz), 139.8 (d, JC-F = 3.3 Hz), 122.0, 115.8 (d, JC-F = 3.3 Hz), 112.7 (d, JC-F = 18.1 Hz) | null | [(149.1, 'd', 241.0), (144.8, 'd', 14.0), (139.8, 'd', 3.3), (122.0, None, None), (115.8, 'd', 3.3), (112.7, 'd', 18.1)] | 12 | 6 | 6 |
10.1002_asia.202100037 | O(c1cc(Br)c(F)cc1N)C | 10 | 10 | [0.55563342 0.14765626 0.66609731 0.20214846] | [0.13973684 0.23789065 0.85719987 0.41171877] | 1H NMR | 400 MHz | CDCl3 | 6.84 (d, J = 6.4 Hz, 1H), 6.50 (d, J = 9.8 Hz, 1H), 3.91 (s, 2H), 3.82 (s, 3H) | null | [('d', ['6.4Hz'], '1H', 6.84, 6.84), ('d', ['9.8Hz'], '1H', 6.5, 6.5), ('s', [], '2H', 3.91, 3.91), ('s', [], '3H', 3.82, 3.82)] | 7 | 4 | 7 |
10.1002_asia.202100037 | O(c1cc(Br)c(F)cc1N)C | 10 | 10 | [0.55563342 0.14765626 0.66609731 0.20214846] | [0.13973684 0.23789065 0.85719987 0.41171877] | 13C NMR | 100 MHz | CDCl3 | 153.8 (d, JC-F = 236 Hz), 143.8 (d, JC-F = 1.6 Hz), 136.8 (d, JC-F = 9.9 Hz), 114.2 (d, JC-F = 1.6 Hz), 102.5 (d, JC-F = 27.1 Hz), 94.1 (d, JC-F = 23.0 Hz), 56.1 | null | [(153.8, 'd', 236.0), (143.8, 'd', 1.6), (136.8, 'd', 9.9), (114.2, 'd', 1.6), (102.5, 'd', 27.1), (94.1, 'd', 23.0), (56.1, None, None)] | 7 | 7 | 7 |
10.1002_asia.202100037 | COc1cc(Br)c(F)cc1N=Nc1cc(F)c(Br)cc1OC | 12 | 12 | [0.5379592 0.15703126 0.72353857 0.22500001] | [0.14028915 0.25957032 0.85609524 0.37988285] | 1H NMR | CD2Cl2 400 MHz | CD2Cl2 | 7.46 (d, J = 9.3 Hz, 2H), 7.32 (d, J = 5.9, 2H), 4.00 (s, 6H) | null | [('d', ['9.3Hz'], '2H', 7.46, 7.46), ('d', "['5.9Hz']", '2H', 7.32, 7.32), ('s', [], '6H', 4.0, 4.0)] | 10 | 3 | 10 |
10.1002_asia.202100037 | COc1cc(Br)c(F)cc1N=Nc1cc(F)c(Br)cc1OC | 12 | 12 | [0.5379592 0.15703126 0.72353857 0.22500001] | [0.14028915 0.25957032 0.85609524 0.37988285] | 13C NMR | 100 MHz | CD2Cl2 | 154.4 (d, JC-F = 2.5 Hz), 154.2 (d, JC-F = 241 Hz), 142.2 (d, JC-F = 4.1 Hz), 118.3, 113.4 (d, JC-F = 23.9 Hz), 104.4 (d, JC-F = 24.7 Hz), 57.6 | null | [(154.4, 'd', 2.5), (154.2, 'd', 241.0), (142.2, 'd', 4.1), (118.3, None, None), (113.4, 'd', 23.9), (104.4, 'd', 24.7), (57.6, None, None)] | 14 | 7 | 7 |
10.1002_asia.202100037 | Oc1cc(Br)c(F)cc1/N=N/c1cc(F)c(Br)cc1O | 14 | 14 | [0.61583627 0.15703126 0.80141559 0.22382813] | [0.13918451 0.25976564 0.85719987 0.4324219 ] | 1H NMR | 400 MHz | CDCl3 | 11.69 (s, 2H), 7.48 (d, J = 8.1 Hz, 2H), 7.30 (d, J = 6.1 Hz, 2H) | null | [('s', [], '2H', 11.69, 11.69), ('d', ['8.1Hz'], '2H', 7.48, 7.48), ('d', ['6.1Hz'], '2H', 7.3, 7.3)] | 6 | 3 | 6 |
10.1002_asia.202100037 | Oc1cc(Br)c(F)cc1/N=N/c1cc(F)c(Br)cc1O | 14 | 14 | [0.61583627 0.15703126 0.80141559 0.22382813] | [0.13918451 0.25976564 0.85719987 0.4324219 ] | 13C NMR | 100 MHz | THF-d8 | 153.0 (d, JC-F = 239 Hz), 151.7 (d, JC-F = 1.6 Hz), 137.5 (d, JC-F = 6.3 Hz), 122.2, 114.1 (d, JC-F = 23.0 Hz), 108.8 (d, JC-F = 24.7 Hz) | null | [(153.0, 'd', 239.0), (151.7, 'd', 1.6), (137.5, 'd', 6.3), (122.2, None, None), (114.1, 'd', 23.0), (108.8, 'd', 24.7)] | 12 | 6 | 6 |
10.1002_asia.202100037 | O(c1c(N)cc(F)c(Br)c1F)C | 19 | 19 | [0.55563342 0.14765626 0.66609731 0.20253908] | [0.14028915 0.23828127 0.85719987 0.38515626] | 1H NMR | 400 MHz | CDCl3 | 6.34 (dd, J = 9.8, 2.2 Hz, 1H), 4.09 (s, 2H), 3.87 (s, 3H) | null | [('dd', ['9.8Hz', '2.2Hz'], '1H', 6.34, 6.34), ('s', [], '2H', 4.09, 4.09), ('s', [], '3H', 3.87, 3.87)] | 6 | 3 | 6 |
10.1002_asia.202100037 | O(c1c(/N=N/c2cc(F)c(Br)c(F)c2OC)cc(F)c(Br)c1F)C | 21 | 21 | [0.5379592 0.15722656 0.7246432 0.22519532] | [0.13973684 0.25937502 0.85719987 0.37968753] | 1H NMR | 400 MHz | CDCl3 | 7.35 (dd, J = 9.0, 1.4 Hz, 2H), 4.15 (s, 6H) | null | [('dd', ['9.0Hz', '1.4Hz'], '2H', 7.35, 7.35), ('s', [], '6H', 4.15, 4.15)] | 8 | 2 | 8 |
10.1002_asia.202100037 | Oc1c(/N=N/c2cc(F)c(Br)c(F)c2O)cc(F)c(Br)c1F | 23 | 23 | [0.56999374 0.15683594 0.75557311 0.22402345] | [0.14139379 0.25937502 0.85719987 0.43281251] | 1H NMR | not_known | DMSO-d6 | 11.19 (s, 2H), 7.95 (dd, J = 10.0, 2.2 Hz, 2H) | null | [('s', [], '2H', 11.19, 11.19), ('dd', ['10.0Hz', '2.2Hz'], '2H', 7.95, 7.95)] | 4 | 2 | 4 |
10.1002_adsc.202300625 | S(c1ccc(C(C#N)C(OC)=O)cc1)(C)(=O)=O | 2 | 2 | [0.15133554 0.31796877 0.26124712 0.40781252] | [0.1474693 0.44570314 0.84891508 0.59882817] | 1H NMR | 400 MHz | CDCl3 | 8.05-7.98 (m, 2H), 7.71 (d, J = 8.1 Hz, 2H), 5.49 (s, 1H), 3.82 (s, 3H), 3.07 (s, 3H) | null | [('m', [], '2H', 8.05, 7.98), ('d', ['8.1Hz'], '2H', 7.71, 7.71), ('s', [], '1H', 5.49, 5.49), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.07, 3.07)] | 11 | 5 | 11 |
10.1002_adsc.202300625 | S(c1ccc(C(C#N)C(OC)=O)cc1)(C)(=O)=O | 2 | 2 | [0.15133554 0.31796877 0.26124712 0.40781252] | [0.1474693 0.44570314 0.84891508 0.59882817] | 13C NMR | 101 MHz | CDCl3 | 165.1, 163.4, 142.0, 137.4, 128.5, 127.9, 59.8, 54.3, 44.5 | null | [(165.1, None, None), (163.4, None, None), (142.0, None, None), (137.4, None, None), (128.5, None, None), (127.9, None, None), (59.8, None, None), (54.3, None, None), (44.5, None, None)] | 11 | 9 | 9 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 3 | 3 | [0.15105939 0.23750001 0.27008423 0.30390628] | [0.1474693 0.33476565 0.84946742 0.5417969 ] | 1H NMR | 400 MHz | CDCl3 | 7.73 (s, 1H), 7.39-7.31 (m, 4H), 7.30 (m, 5H), 7.23 (d, J = 6.9 Hz, 1H), 6.67 (t, J = 3.2 Hz, 1H) | null | [('s', [], '1H', 7.73, 7.73), ('m', [], '4H', 7.39, 7.31), ('m', [], '5H', 7.3, 7.3), ('d', ['6.9Hz'], '1H', 7.23, 7.23), ('t', ['3.2Hz'], '1H', 6.67, 6.67)] | 12 | 8 | 12 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 3 | 3 | [0.15105939 0.23750001 0.27008423 0.30390628] | [0.1474693 0.33476565 0.84946742 0.5417969 ] | 19F NMR | 376 MHz | CDCl3 | -167.96 | null | [(-167.96, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 3 | 3 | [0.15105939 0.23750001 0.27008423 0.30390628] | [0.1474693 0.33476565 0.84946742 0.5417969 ] | 13C NMR | 101 MHz | CDCl3 | 151.2 (d, J = 241.8 Hz), 133.1 (d, J = 1.8 Hz), 132.5 (d, J = 2.7 Hz), 129.7 (d, J = 1.6 Hz), 128.9, 128.5, 127.4, 127.3, 126.5, 126.4 (d, J = 3.8 Hz), 110.6 (d, J = 12.4 Hz), 101.7 (d, J = 28.0 Hz) | null | [(151.2, 'd', 241.8), (133.1, 'd', 1.8), (132.5, 'd', 2.7), (129.7, 'd', 1.6), (128.9, None, None), (128.5, None, None), (127.4, None, None), (127.3, None, None), (126.5, None, None), (126.4, 'd', 3.8), (110.6, 'd', 12.4), (101.7, 'd', 28.0)] | 16 | 12 | 12 |
10.1002_adsc.202300625 | c1(-c2c(F)c[nH]c2-c2ccc(OC)cc2)ccccc1 | 3 | 3 | [0.1516117 0.58671878 0.32144995 0.65390631] | [0.14802163 0.69570314 0.85057205 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.64 (s, 1H), 7.39-7.27 (m, 4H), 7.25-7.18 (m, 3H), 6.88-6.80 (m, 2H), 6.63 (t, J = 3.1 Hz, 1H), 3.81 (s, 3H) | null | [('s', [], '1H', 7.64, 7.64), ('m', [], '4H', 7.39, 7.27), ('m', [], '3H', 7.25, 7.18), ('m', [], '2H', 6.88, 6.8), ('t', ['3.1Hz'], '1H', 6.63, 6.63), ('s', [], '3H', 3.81, 3.81)] | 14 | 8 | 14 |
10.1002_adsc.202300625 | c1(-c2c(F)c[nH]c2-c2ccc(OC)cc2)ccccc1 | 3 | 3 | [0.1516117 0.58671878 0.32144995 0.65390631] | [0.14802163 0.69570314 0.85057205 0.90468751] | 19F NMR | 376 MHz | CDCl3 | -168.04 | null | [(-168.04, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | c1(-c2c(F)c[nH]c2-c2ccc(OC)cc2)ccccc1 | 3 | 3 | [0.1516117 0.58671878 0.32144995 0.65390631] | [0.14802163 0.69570314 0.85057205 0.90468751] | 13C NMR | 101 MHz | CDCl3 | 159.1, 151.1 (d, J = 241.9 Hz), 132.7 (d, J = 2.6 Hz), 129.6 (d, J = 1.7 Hz), 128.9, 128.5, 126.4 (d, J = 3.7 Hz), 126.3, 125.7, 114.4, 109.8 (d, J = 12.3 Hz), 101.1 (d, J = 27.9 Hz), 55.4 | null | [(159.1, None, None), (151.1, 'd', 241.9), (132.7, 'd', 2.6), (129.6, 'd', 1.7), (128.9, None, None), (128.5, None, None), (126.4, 'd', 3.7), (126.3, None, None), (125.7, None, None), (114.4, None, None), (109.8, 'd', 12.3), (101.1, 'd', 27.9), (55.4, None, None)] | 17 | 13 | 13 |
10.1002_adsc.202300625 | Cc1ccc(-c2[nH]cc(F)c2-c2ccccc2)cc1 | 4 | 4 | [0.15133554 0.09692384 0.30985125 0.18320313] | [0.14691699 0.2046875 0.84946742 0.43984376] | 1H NMR | 400 MHz | CDCl3 | 7.65 (s, 1H), 7.41 (d, J = 7.6 Hz, 2H), 7.35 (t, J = 7.5 Hz, 2H), 7.31-7.22 (m, 1H), 7.21 (d, J = 8.0 Hz, 2H), 7.13 (d, J = 8.0 Hz, 2H), 6.64 (t, J = 3.2 Hz, 1H), 2.38 (s, 3H) | null | [('s', [], '1H', 7.65, 7.65), ('d', ['7.6Hz'], '2H', 7.41, 7.41), ('t', ['7.5Hz'], '2H', 7.35, 7.35), ('m', [], '1H', 7.31, 7.22), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('d', ['8.0Hz'], '2H', 7.13, 7.13), ('t', ['3.2Hz'], '1H', 6.64, 6.64), ('s', [], '3H', 2.38, 2.38)] | 14 | 8 | 14 |
10.1002_adsc.202300625 | Cc1ccc(-c2[nH]cc(F)c2-c2ccccc2)cc1 | 4 | 4 | [0.15133554 0.09692384 0.30985125 0.18320313] | [0.14691699 0.2046875 0.84946742 0.43984376] | 19F NMR | 376 MHz | CDCl3 | -167.99 | null | [(-167.99, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | Cc1ccc(-c2[nH]cc(F)c2-c2ccccc2)cc1 | 4 | 4 | [0.15133554 0.09692384 0.30985125 0.18320313] | [0.14691699 0.2046875 0.84946742 0.43984376] | 13C NMR | 101 MHz | CDCl3 | 151.1 (d, J = 241.7 Hz), 137.2, 132.6 (d, J = 2.7 Hz), 130.2 (d, J = 1.8 Hz), 129.7 (d, J = 1.6 Hz), 129.6, 128.5, 127.3, 126.5 (d, J = 3.9 Hz), 126.4, 110.1 (d, J = 12.3 Hz), 101.4 (d, J = 28.1 Hz), 21.3 | null | [(151.1, 'd', 241.7), (137.2, None, None), (132.6, 'd', 2.7), (130.2, 'd', 1.8), (129.7, 'd', 1.6), (129.6, None, None), (128.5, None, None), (127.3, None, None), (126.5, 'd', 3.9), (126.4, None, None), (110.1, 'd', 12.3), (101.4, 'd', 28.1), (21.3, None, None)] | 17 | 13 | 13 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccc(Br)cc2)cc1 | 4 | 4 | [0.15188787 0.48437504 0.30488037 0.55156253] | [0.1474693 0.59453128 0.84946742 0.80078132] | 1H NMR | 400 MHz | CDCl3 | 7.71 (s, 1H), 7.50-7.23 (m, 7H), 7.14 (d, J = 9.0 Hz, 2H), 6.67 (t, J = 3.2 Hz, 1H) | null | [('s', [], '1H', 7.71, 7.71), ('m', [], '7H', 7.5, 7.23), ('d', ['9.0Hz'], '2H', 7.14, 7.14), ('t', ['3.2Hz'], '1H', 6.67, 6.67)] | 11 | 7 | 11 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccc(Br)cc2)cc1 | 4 | 4 | [0.15188787 0.48437504 0.30488037 0.55156253] | [0.1474693 0.59453128 0.84946742 0.80078132] | 19F NMR | 376 MHz | CDCl3 | -167.60 | null | [(-167.6, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccc(Br)cc2)cc1 | 4 | 4 | [0.15188787 0.48437504 0.30488037 0.55156253] | [0.1474693 0.59453128 0.84946742 0.80078132] | 13C NMR | 101 MHz | CDCl3 | 151.1 (d, J = 242.1 Hz), 132.1 (d, J = 2.8 Hz), 131.9, 129.7, 128.8, 128.8, 128.7 (d, J = 2.3 Hz), 126.8 (d, J = 2.4 Hz), 125.2 (d, J = 3.7 Hz), 121.3, 111.0 (d, J = 12.3 Hz), 102.2 (d, J = 27.9 Hz) | null | [(151.1, 'd', 242.1), (132.1, 'd', 2.8), (131.9, None, None), (129.7, None, None), (128.8, None, None), (128.8, None, None), (128.7, 'd', 2.3), (126.8, 'd', 2.4), (125.2, 'd', 3.7), (121.3, None, None), (111.0, 'd', 12.3), (102.2, 'd', 27.9)] | 16 | 12 | 12 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccc(Cl)cc2)cc1 | 5 | 5 | [0.15105939 0.09448243 0.30570885 0.16093751] | [0.1474693 0.2046875 0.84836274 0.41328126] | 1H NMR | 400 MHz | CDCl3 | 7.71 (s, 1H), 7.33 (d, J = 4.3 Hz, 4H), 7.29-7.23 (m, 3H), 7.23-7.17 (m, 2H), 6.68 (t, J = 3.2 Hz, 1H) | null | [('s', [], '1H', 7.71, 7.71), ('d', ['4.3Hz'], '4H', 7.33, 7.33), ('m', [], '3H', 7.29, 7.23), ('m', [], '2H', 7.23, 7.17), ('t', ['3.2Hz'], '1H', 6.68, 6.68)] | 11 | 7 | 11 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccc(Cl)cc2)cc1 | 5 | 5 | [0.15105939 0.09448243 0.30570885 0.16093751] | [0.1474693 0.2046875 0.84836274 0.41328126] | 19F NMR | 376 MHz | CDCl3 | -167.66 (t, J = 2.8 Hz) | null | [(-167.66, 't', 2.8)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccc(Cl)cc2)cc1 | 5 | 5 | [0.15105939 0.09448243 0.30570885 0.16093751] | [0.1474693 0.2046875 0.84836274 0.41328126] | 13C NMR | 101 MHz | CDCl3 | 151.1 (d, J = 242.4 Hz), 133.2, 132.1 (d, J = 2.5 Hz), 131.5 (d, J = 1.8 Hz), 129.7 (d, J = 1.6 Hz), 129.2, 128.6, 128.6, 126.7, 125.2 (d, J = 4.0 Hz), 111.0 (d, J = 12.7 Hz), 102.1 (d, J = 28.0 Hz) | null | [(151.1, 'd', 242.4), (133.2, None, None), (132.1, 'd', 2.5), (131.5, 'd', 1.8), (129.7, 'd', 1.6), (129.2, None, None), (128.6, None, None), (128.6, None, None), (126.7, None, None), (125.2, 'd', 4.0), (111.0, 'd', 12.7), (102.1, 'd', 28.0)] | 16 | 12 | 12 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccc(F)cc2)cc1 | 5 | 5 | [0.15188787 0.45546876 0.29604326 0.52265629] | [0.1474693 0.56640629 0.84891508 0.77500006] | 1H NMR | 400 MHz | CDCl3 | 7.68 (s, 1H), 7.36-7.30 (m, 4H), 7.29-7.20 (m, 3H), 6.99 (t, J = 8.7 Hz, 2H), 6.66 (t, J = 3.2 Hz, 1H) | null | [('s', [], '1H', 7.68, 7.68), ('m', [], '4H', 7.36, 7.3), ('m', [], '3H', 7.29, 7.2), ('t', ['8.7Hz'], '2H', 6.99, 6.99), ('t', ['3.2Hz'], '1H', 6.66, 6.66)] | 11 | 7 | 11 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccc(F)cc2)cc1 | 5 | 5 | [0.15188787 0.45546876 0.29604326 0.52265629] | [0.1474693 0.56640629 0.84891508 0.77500006] | 19F NMR | 376 MHz | CDCl3 | -114.23--114.44 (m),-167.86 | null | [([-114.23, -114.44], 'm', None), (-167.86, None, None)] | 2 | 2 | 2 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccc(F)cc2)cc1 | 5 | 5 | [0.15188787 0.45546876 0.29604326 0.52265629] | [0.1474693 0.56640629 0.84891508 0.77500006] | 13C NMR | 101 MHz | CDCl3 | 162.2 (d, J = 247.3 Hz), 151.1 (d, J = 242.1 Hz), 132.3 (d, J = 2.5 Hz), 129.6 (d, J = 1.6 Hz), 129.3, 129.2, 128.6, 126.6, 125.5 (d, J = 4.0 Hz), 116.0 (d, J = 21.7 Hz), 110.6 (d, J = 12.4 Hz), 101.7 (d, J = 28.1 Hz) | null | [(162.2, 'd', 247.3), (151.1, 'd', 242.1), (132.3, 'd', 2.5), (129.6, 'd', 1.6), (129.3, None, None), (129.2, None, None), (128.6, None, None), (126.6, None, None), (125.5, 'd', 4.0), (116.0, 'd', 21.7), (110.6, 'd', 12.4), (101.7, 'd', 28.1)] | 16 | 12 | 12 |
10.1002_adsc.202300625 | [C-]#[N+]c1ccc(-c2[nH]cc(F)c2-c2ccccc2)cc1 | 6 | 6 | [0.15188787 0.09433594 0.30985125 0.16054689] | [0.14802163 0.2046875 0.84836274 0.41328126] | 1H NMR | 400 MHz | CDCl3 | 7.95 (s, 1H), 7.54 (d, J = 8.2 Hz, 2H), 7.40-7.35 (d, J = 8.2 Hz, 2H), 7.35-7.28 (m, 5H), 6.76 (t, J = 3.3 Hz, 1H) | null | [('s', [], '1H', 7.95, 7.95), ('d', ['8.2Hz'], '2H', 7.54, 7.54), ('d', ['8.2Hz'], '2H', 7.4, 7.35), ('m', [], '5H', 7.35, 7.28), ('t', ['3.3Hz'], '1H', 6.76, 6.76)] | 11 | 7 | 11 |
10.1002_adsc.202300625 | [C-]#[N+]c1ccc(-c2[nH]cc(F)c2-c2ccccc2)cc1 | 6 | 6 | [0.15188787 0.09433594 0.30985125 0.16054689] | [0.14802163 0.2046875 0.84836274 0.41328126] | 19F NMR | 376 MHz | CDCl3 | -167.03 | null | [(-167.03, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | [C-]#[N+]c1ccc(-c2[nH]cc(F)c2-c2ccccc2)cc1 | 6 | 6 | [0.15188787 0.09433594 0.30985125 0.16054689] | [0.14802163 0.2046875 0.84836274 0.41328126] | 13C NMR | 101 MHz | CDCl3 | 151.3 (d, J = 242.9 Hz), 137.3 (d, J = 1.8 Hz), 132.7, 131.6 (d, J = 2.4 Hz), 129.8 (d, J = 1.3 Hz), 128.8, 127.3, 127.2, 124.2 (d, J = 3.9 Hz), 119.0, 112.8 (d, J = 13.2 Hz), 110.2, 103.7 (d, J = 27.7 Hz) | null | [(151.3, 'd', 242.9), (137.3, 'd', 1.8), (132.7, None, None), (131.6, 'd', 2.4), (129.8, 'd', 1.3), (128.8, None, None), (127.3, None, None), (127.2, None, None), (124.2, 'd', 3.9), (119.0, None, None), (112.8, 'd', 13.2), (110.2, None, None), (103.7, 'd', 27.7)] | 17 | 13 | 13 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccccc2Br)cc1 | 6 | 6 | [0.15050707 0.45390628 0.26980809 0.53046879] | [0.14802163 0.56640629 0.84946742 0.77421878] | 1H NMR | 400 MHz | CDCl3 | 7.82 (s, 1H), 7.72-7.62 (m, 1H), 7.33-7.26 (m, 3H), 7.25-7.15 (m, 5H), 6.71 (t, J = 3.1 Hz, 1H) | null | [('s', [], '1H', 7.82, 7.82), ('m', [], '1H', 7.72, 7.62), ('m', [], '3H', 7.33, 7.26), ('m', [], '5H', 7.25, 7.15), ('t', ['3.1Hz'], '1H', 6.71, 6.71)] | 11 | 9 | 11 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccccc2Br)cc1 | 6 | 6 | [0.15050707 0.45390628 0.26980809 0.53046879] | [0.14802163 0.56640629 0.84946742 0.77421878] | 19F NMR | 376 MHz | CDCl3 | -168.74 | null | [(-168.74, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccccc2Br)cc1 | 6 | 6 | [0.15050707 0.45390628 0.26980809 0.53046879] | [0.14802163 0.56640629 0.84946742 0.77421878] | 13C NMR | 101 MHz | CDCl3 | 150.4 (d, J = 241.7 Hz), 134.0 (d, J = 1.7 Hz), 133.5, 133.2, 132.5 (d, J = 2.8 Hz), 129.8, 128.8 (d, J = 2.2 Hz), 128.4, 127.6, 126.2, 124.8 (d, J = 4.6 Hz), 124.0, 111.7 (d, J = 11.5 Hz), 101.8 (d, J = 28.2 Hz) | null | [(150.4, 'd', 241.7), (134.0, 'd', 1.7), (133.5, None, None), (133.2, None, None), (132.5, 'd', 2.8), (129.8, None, None), (128.8, 'd', 2.2), (128.4, None, None), (127.6, None, None), (126.2, None, None), (124.8, 'd', 4.6), (124.0, None, None), (111.7, 'd', 11.5), (101.8, 'd', 28.2)] | 16 | 14 | 14 |
10.1002_adsc.202300625 | [C-]#[N+]c1ccccc1-c1[nH]cc(F)c1-c1ccccc1 | 7 | 7 | [0.15105939 0.09267579 0.26953192 0.16787111] | [0.14691699 0.2046875 0.85167668 0.43984376] | 1H NMR | 400 MHz | CDCl3 | 8.19 (s, 1H), 7.69 (dd, J = 7.7, 1.5 Hz, 1H), 7.43 (td, J = 7.7, 1.5 Hz, 1H), 7.38-7.27 (m, 5H), 7.26-7.20 (m, 2H), 6.79 (t, J = 3.2 Hz, 1H) | null | [('s', [], '1H', 8.19, 8.19), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.69, 7.69), ('td', ['7.7Hz', '1.5Hz'], '1H', 7.43, 7.43), ('m', [], '5H', 7.38, 7.27), ('m', [], '2H', 7.26, 7.2), ('t', ['3.2Hz'], '1H', 6.79, 6.79)] | 11 | 9 | 11 |
10.1002_adsc.202300625 | [C-]#[N+]c1ccccc1-c1[nH]cc(F)c1-c1ccccc1 | 7 | 7 | [0.15105939 0.09267579 0.26953192 0.16787111] | [0.14691699 0.2046875 0.85167668 0.43984376] | 19F NMR | 376 MHz | CDCl3 | -167.95 | null | [(-167.95, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | [C-]#[N+]c1ccccc1-c1[nH]cc(F)c1-c1ccccc1 | 7 | 7 | [0.15105939 0.09267579 0.26953192 0.16787111] | [0.14691699 0.2046875 0.85167668 0.43984376] | 13C NMR | 101 MHz | CDCl3 | 150.8 (d, J = 242.5 Hz), 136.4 (d, J = 1.7 Hz), 134.1, 132.9, 131.8 (d, J = 2.7 Hz), 131.2, 129.6 (d, J = 1.7 Hz), 128.7, 127.8, 126.9, 122.0 (d, J = 4.3 Hz), 118.7, 113.3 (d, J = 12.4 Hz), 110.7, 103.7 (d, J = 28.1 Hz) | null | [(150.8, 'd', 242.5), (136.4, 'd', 1.7), (134.1, None, None), (132.9, None, None), (131.8, 'd', 2.7), (131.2, None, None), (129.6, 'd', 1.7), (128.7, None, None), (127.8, None, None), (126.9, None, None), (122.0, 'd', 4.3), (118.7, None, None), (113.3, 'd', 12.4), (110.7, None, None), (103.7, 'd', 28.1)] | 17 | 15 | 15 |
10.1002_adsc.202300625 | O=[N+]([O-])c1ccccc1-c1[nH]cc(F)c1-c1ccccc1 | 7 | 7 | [0.15078323 0.48125003 0.27008423 0.55937503] | [0.14691699 0.59453128 0.85278131 0.82890628] | 1H NMR | 400 MHz | CDCl3 | 8.02 (s, 1H), 7.82 (dd, J = 7.6, 1.9 Hz, 1H), 7.46 (pd, J = 7.5, 1.7 Hz, 2H), 7.32 (dd, J = 7.3, 2.0 Hz, 1H), 7.26-7.12 (m, 5H), 6.72 (t, J = 3.2 Hz, 1H) | null | [('s', [], '1H', 8.02, 8.02), ('dd', ['7.6Hz', '1.9Hz'], '1H', 7.82, 7.82), ('pd', ['7.5Hz', '1.7Hz'], '2H', 7.46, 7.46), ('dd', ['7.3Hz', '2.0Hz'], '1H', 7.32, 7.32), ('m', [], '5H', 7.26, 7.12), ('t', ['3.2Hz'], '1H', 6.72, 6.72)] | 11 | 9 | 11 |
10.1002_adsc.202300625 | O=[N+]([O-])c1ccccc1-c1[nH]cc(F)c1-c1ccccc1 | 7 | 7 | [0.15078323 0.48125003 0.27008423 0.55937503] | [0.14691699 0.59453128 0.85278131 0.82890628] | 19F NMR | 376 MHz | CDCl3 | -168.35 | null | [(-168.35, None, None)] | 1 | 1 | 1 |
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