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_ejoc.202401258 | Nc1ccc(Cl)cc1C(=O)N1CC(O)C1 | 25 | 25 | [0.40730118 0.78515625 0.59133278 0.85234375] | [0.08344977 0.88671875 0.9140789 0.94375 ] | 1H NMR | 400 MHz | CDCl3 | 7.07-7.15 (m, 2H), 6.58-6.65 (m, 1H), 5.17 (br s, 2H), 4.61 (tt, J = 6.8 and 4.4 Hz, 1H), 4.38 (dt, J = 10.9 and 3.6 Hz, 2H), 3.70-4.20 (m, 3H) | null | [('m', [], '2H', 7.15, 7.07), ('m', [], '1H', 6.65, 6.58), ('brs', [], '2H', 5.17, 5.17), ('tt', ['6.8Hz', '4.4Hz'], '1H', 4.61, 4.61), ('dt', ['10.9Hz', '3.6Hz'], '2H', 4.38, 4.38), ('m', [], '3H', 4.2, 3.7)] | 11 | 7 | 11 |
10.1002_ejoc.202401258 | Nc1ccc(Cl)cc1C(=O)N1CC(O)C1 | 25 | 25 | [0.40730118 0.78515625 0.59133278 0.85234375] | [0.08344977 0.88671875 0.9140789 0.94375 ] | 13C NMR | 101 MHz | CDCl3 | 170.5, 146.5, 132.0, 128.2, 121.1, 118.5, 115.9, 63.3, 61.6, 58.7 | null | [(170.5, None, None), (146.5, None, None), (132.0, None, None), (128.2, None, None), (121.1, None, None), (118.5, None, None), (115.9, None, None), (63.3, None, None), (61.6, None, None), (58.7, None, None)] | 10 | 9 | 10 |
10.1002_ejoc.202401258 | O=C1CCCN(C(=O)c2ccc(Cl)nc2)CC1 | 26 | 26 | [0.4017747 0.30429688 0.59685926 0.36445312] | [0.086213 0.39824219 0.91739478 0.5015625 ] | 1H NMR | 400 MHz | CDCl3 | 8.39 (s, 1H), 7.66 (dd, J = 8.2 and 2.4 Hz, 1H), 7.38 (d, J = 8.2 Hz, 1H), 3.77-4.00 (m, 2H), 3.51-3.57 (m, 2H), 2.38-2.95 (m, 4H), 1.62-2.07 (m, 2H) | null | [('s', [], '1H', 8.39, 8.39), ('dd', ['8.2Hz', '2.4Hz'], '1H', 7.66, 7.66), ('d', ['8.2Hz'], '1H', 7.38, 7.38), ('m', [], '2H', 4.0, 3.77), ('m', [], '2H', 3.57, 3.51), ('m', [], '4H', 2.95, 2.38), ('m', [], '2H', 2.07, 1.62)] | 13 | 8 | 13 |
10.1002_ejoc.202401258 | O=C1CCCN(C(=O)c2ccc(Cl)nc2)CC1 | 26 | 26 | [0.4017747 0.30429688 0.59685926 0.36445312] | [0.086213 0.39824219 0.91739478 0.5015625 ] | 13C NMR | 101 MHz | CDCl3 | 210.7, 167.3, 152.7, 147.5, 137.4, 130.7, 124.5, 52.4, 45.3, 42.8, 42.4, 26.8 | null | [(210.7, None, None), (167.3, None, None), (152.7, None, None), (147.5, None, None), (137.4, None, None), (130.7, None, None), (124.5, None, None), (52.4, None, None), (45.3, None, None), (42.8, None, None), (42.4, None, None), (26.8, None, None)] | 12 | 12 | 12 |
10.1002_ejoc.202401258 | N#CC1(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)CC1 | 26 | 26 | [0.37690557 0.67265625 0.62228104 0.753125 ] | [0.08455506 0.78867188 0.91463155 0.8953125 ] | 1H NMR | 400 MHz | CDCl3 | 7.63 (dd, J = 8.7 and 5.0 Hz, 1H), 7.26 (dd, J = 8.4 and 2.1 Hz, 1H), 7.08 (td, J = 8.8 and 2.2 Hz, 1H), 4.48 (dt, J = 13.5 and 3.9 Hz, 2H), 3.28-3.68 (m, 2H), 3.09 (br s, 1H), 1.84-2.38 (m, 4H), 1.43-1.80 (m, 4H) | null | [('dd', ['8.7Hz', '5.0Hz'], '1H', 7.63, 7.63), ('dd', ['8.4Hz', '2.1Hz'], '1H', 7.26, 7.26), ('td', ['8.8Hz', '2.2Hz'], '1H', 7.08, 7.08), ('dt', ['13.5Hz', '3.9Hz'], '2H', 4.48, 4.48), ('m', [], '2H', 3.68, 3.28), ('brs', [], '1H', 3.09, 3.09), ('m', [], '4H', 2.38, 1.84), ('m', [], '4H', 1.8, 1.43)] | 16 | 7 | 16 |
10.1002_ejoc.202401258 | N#CC1(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)CC1 | 26 | 26 | [0.37690557 0.67265625 0.62228104 0.753125 ] | [0.08455506 0.78867188 0.91463155 0.8953125 ] | 13C NMR | 101 MHz | CDCl3 | 165.6, 164.1 (d, J = 13.6 Hz), 163.4, 163.1, 160.0, 122.3 (d, J = 11.1 Hz), 120.3, 117.1 (d, J = 1.3 Hz), 112.9 (d, J = 25.5 Hz), 97.8 (d, J = 26.8 Hz), 44.9, 34.1, 30.0, 15.8, 13.2 | null | [(165.6, None, None), (164.1, 'd', 13.6), (163.4, None, None), (163.1, None, None), (160.0, None, None), (122.3, 'd', 11.1), (120.3, None, None), (117.1, 'd', 1.3), (112.9, 'd', 25.5), (97.8, 'd', 26.8), (44.9, None, None), (34.1, None, None), (30.0, None, None), (15.8, None, None), (13.2, None, None)] | 17 | 14 | 15 |
10.1002_ejoc.202401258 | N#CC1(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)CC1 | 26 | 26 | [0.37690557 0.67265625 0.62228104 0.753125 ] | [0.08455506 0.78867188 0.91463155 0.8953125 ] | 19F NMR | 377 MHz | CDCl3 | -108.9 | null | [(-108.9, None, None)] | 1 | 1 | 1 |
10.1002_ejoc.202401258 | Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)C | 27 | 27 | [0.41227501 0.30742188 0.5869116 0.43007812] | [0.08455506 0.46484375 0.91463155 0.56796875] | 1H NMR | 400 MHz | CDCl3 | 8.03 (dp, J = 7.7 and 0.9 Hz, 2H), 7.65-7.73 (m, 2H), 3.12 (s, 6H), 2.51 (s, 3H) | null | [('dp', ['7.7Hz', '0.9Hz'], '2H', 8.03, 8.03), ('m', [], '2H', 7.73, 7.65), ('s', [], '6H', 3.12, 3.12), ('s', [], '3H', 2.51, 2.51)] | 13 | 4 | 13 |
10.1002_ejoc.202401258 | Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)C | 27 | 27 | [0.41227501 0.30742188 0.5869116 0.43007812] | [0.08455506 0.46484375 0.91463155 0.56796875] | 13C NMR | 101 MHz | CDCl3 | 165.7, 163.7, 153.2, 136.3, 132.1, 126.9, 126.2 (q, J = 3.9 Hz), 125.3, 122.6, 37.3, 16.7 | null | [(165.7, None, None), (163.7, None, None), (153.2, None, None), (136.3, None, None), (132.1, None, None), (126.9, None, None), (126.2, 'q', 3.9), (125.3, None, None), (122.6, None, None), (37.3, None, None), (16.7, None, None)] | 14 | 11 | 11 |
10.1002_ejoc.202401258 | Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)C | 27 | 27 | [0.41227501 0.30742188 0.5869116 0.43007812] | [0.08455506 0.46484375 0.91463155 0.56796875] | 19F NMR | 377 MHz | CDCl3 | -62.8 | null | [(-62.8, None, None)] | 3 | 1 | 1 |
10.1002_ejoc.202401258 | COC(=O)c1cccc(C(=O)N2CCC(F)(F)CC2)c1 | 28 | 28 | [0.40785383 0.09936523 0.59078013 0.18691406] | [0.08510771 0.22148438 0.91518419 0.325 ] | 1H NMR | 400 MHz | CDCl3 | 8.12 (dt, J = 7.8 and 1.5 Hz, 1H), 8.07 (td, J = 1.7 and 0.6 Hz, 1H), 7.62 (ddd, J = 7.6, 1.7 and 1.3 Hz, 1H), 7.52 (td, J = 7.7 and 0.7 Hz, 1H), 3.75-4.06 (m, 5H), 3.55 (br s, 2H), 2.01 (br s, 4H) | null | [('dt', ['7.8Hz', '1.5Hz'], '1H', 8.12, 8.12), ('td', ['1.7Hz', '0.6Hz'], '1H', 8.07, 8.07), ('ddd', ['7.6Hz', '1.7Hz', '1.3Hz'], '1H', 7.62, 7.62), ('td', ['7.7Hz', '0.7Hz'], '1H', 7.52, 7.52), ('m', [], '5H', 4.06, 3.75), ('brs', [], '2H', 3.55, 3.55), ('brs', [], '4H', 2.01, 2.01)] | 15 | 7 | 15 |
10.1002_ejoc.202401258 | COC(=O)c1cccc(C(=O)N2CCC(F)(F)CC2)c1 | 28 | 28 | [0.40785383 0.09936523 0.59078013 0.18691406] | [0.08510771 0.22148438 0.91518419 0.325 ] | 13C NMR | 101 MHz | CDCl3 | 169.7, 166.3, 135.7, 131.5, 131.3, 130.8, 129.1, 128.1, 121.5 (t, J = 242.4 Hz), 52.6, 42.1, 34.3 | null | [(169.7, None, None), (166.3, None, None), (135.7, None, None), (131.5, None, None), (131.3, None, None), (130.8, None, None), (129.1, None, None), (128.1, None, None), (121.5, 't', 242.4), (52.6, None, None), (42.1, None, None), (34.3, None, None)] | 14 | 12 | 12 |
10.1002_ejoc.202401258 | COC(=O)c1cccc(C(=O)N2CCC(F)(F)CC2)c1 | 28 | 28 | [0.40785383 0.09936523 0.59078013 0.18691406] | [0.08510771 0.22148438 0.91518419 0.325 ] | 19F NMR | 377 MHz | CDCl3 | -97.9 | null | [(-97.9, None, None)] | 2 | 1 | 1 |
10.1002_ejoc.202401258 | CCOC(=O)C1CCN(C(=O)c2cccc(Br)n2)CC1 | 28 | 28 | [0.36695791 0.56523437 0.63333399 0.64492187] | [0.08566036 0.68046875 0.91684214 0.78359375] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.69 (m, 1H), 7.58 (dd, J = 7.6 and 1.1 Hz, 1H), 7.53 (dd, J = 7.8 and 1.1 Hz, 1H), 4.43-4.54 (m, 1H), 4.15 (q, J = 7.2 Hz, 2H), 3.89 (dt, J = 13.6 and 3.4 Hz, 1H), 3.20 (ddd, J = 13.9, 11.0 and 3.2 Hz, 1H), 3.05 (ddd, J = 13.3, 11.2 and 3.3 Hz, 1H), 2.59 (tt, J = 10.6 and 4.1 Hz, 1H), 2.00-2.09 (m, 1H), 1.91 (dd,... | null | [('m', [], '1H', 7.69, 7.61), ('dd', ['7.6Hz', '1.1Hz'], '1H', 7.58, 7.58), ('dd', ['7.8Hz', '1.1Hz'], '1H', 7.53, 7.53), ('m', [], '1H', 4.54, 4.43), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('dt', ['13.6Hz', '3.4Hz'], '1H', 3.89, 3.89), ('ddd', ['13.9Hz', '11.0Hz', '3.2Hz'], '1H', 3.2, 3.2), ('ddd', ['13.3Hz', '11.2Hz', '... | 17 | 8 | 17 |
10.1002_ejoc.202401258 | CCOC(=O)C1CCN(C(=O)c2cccc(Br)n2)CC1 | 28 | 28 | [0.36695791 0.56523437 0.63333399 0.64492187] | [0.08566036 0.68046875 0.91684214 0.78359375] | 13C NMR | 101 MHz | CDCl3 | 174.2, 165.8, 155.0, 140.7, 139.5, 129.1, 122.7, 60.8, 46.7, 41.9, 41.0, 28.5, 27.8, 14.3 | null | [(174.2, None, None), (165.8, None, None), (155.0, None, None), (140.7, None, None), (139.5, None, None), (129.1, None, None), (122.7, None, None), (60.8, None, None), (46.7, None, None), (41.9, None, None), (41.0, None, None), (28.5, None, None), (27.8, None, None), (14.3, None, None)] | 14 | 12 | 14 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)NC1CN(C(c2cnc(Br)cc2)=O)C1 | 29 | 29 | [0.39293234 0.19140625 0.60791221 0.25703125] | [0.08510771 0.29179688 0.9140789 0.39570312] | 1H NMR | 400 MHz | CDCl3 | 8.56 (d, J = 2.4 Hz, 1H), 7.81 (dd, J = 8.2 and 2.5 Hz, 1H), 7.54 (d, J = 8.2 Hz, 1H), 5.25 (s, 1H), 4.52 (s, 3H), 4.10 (d, J = 53.7 Hz, 2H), 1.42 (s, 9H) | null | [('d', ['2.4Hz'], '1H', 8.56, 8.56), ('dd', ['8.2Hz', '2.5Hz'], '1H', 7.81, 7.81), ('d', ['8.2Hz'], '1H', 7.54, 7.54), ('s', [], '1H', 5.25, 5.25), ('s', [], '3H', 4.52, 4.52), ('d', ['53.7Hz'], '2H', 4.1, 4.1), ('s', [], '9H', 1.42, 1.42)] | 18 | 7 | 18 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)NC1CN(C(c2cnc(Br)cc2)=O)C1 | 29 | 29 | [0.39293234 0.19140625 0.60791221 0.25703125] | [0.08510771 0.29179688 0.9140789 0.39570312] | 13C NMR | 101 MHz | CDCl3 | 166.9, 154.9, 149.3, 145.0, 138.2, 128.4, 128.1, 80.6, 61.1, 56.3, 41.2, 28.4 | null | [(166.9, None, None), (154.9, None, None), (149.3, None, None), (145.0, None, None), (138.2, None, None), (128.4, None, None), (128.1, None, None), (80.6, None, None), (61.1, None, None), (56.3, None, None), (41.2, None, None), (28.4, None, None)] | 14 | 11 | 12 |
10.1002_ejoc.202401258 | CON(C)C(=O)c1ccc(Br)nc1 | 29 | 29 | [0.41227501 0.58867187 0.5869116 0.64804688] | [0.08510771 0.68203125 0.9140789 0.78515625] | 1H NMR | 400 MHz | CDCl3 | 8.74 (dd, J = 2.5 and 0.8 Hz, 1H), 7.90 (dd, J = 8.3 and 2.4 Hz, 1H), 7.55 (dd, J = 8.3 and 0.8 Hz, 1H), 3.56 (s, 3H), 3.38 (s, 3H) | null | [('dd', ['2.5Hz', '0.8Hz'], '1H', 8.74, 8.74), ('dd', ['8.3Hz', '2.4Hz'], '1H', 7.9, 7.9), ('dd', ['8.3Hz', '0.8Hz'], '1H', 7.55, 7.55), ('s', [], '3H', 3.56, 3.56), ('s', [], '3H', 3.38, 3.38)] | 9 | 5 | 9 |
10.1002_ejoc.202401258 | CON(C)C(=O)c1ccc(Br)nc1 | 29 | 29 | [0.41227501 0.58867187 0.5869116 0.64804688] | [0.08510771 0.68203125 0.9140789 0.78515625] | 13C NMR | 101 MHz | CDCl3 | 166.4, 150.2, 144.4, 138.8, 129.0, 127.8, 61.6, 33.2 | null | [(166.4, None, None), (150.2, None, None), (144.4, None, None), (138.8, None, None), (129.0, None, None), (127.8, None, None), (61.6, None, None), (33.2, None, None)] | 8 | 8 | 8 |
10.1002_ejoc.202401258 | Cc1ncsc1C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1 | 30 | 30 | [0.38132675 0.12226563 0.61675457 0.20234375] | [0.08400241 0.23710938 0.91518419 0.34101562] | 1H NMR | 400 MHz | CDCl3 | 8.73 (s, 1H), 7.87 (td, J = 8.6 and 6.6 Hz, 1H), 6.93-7.03 (m, 1H), 6.88 (ddd, J = 11.1, 8.6 and 2.4 Hz, 1H), 4.25 (br s, 2H), 3.38 (ttd, J = 10.7, 3.7 and 1.2 Hz, 1H), 3.13 (t, J = 12.5 Hz, 2H), 2.48 (s, 3H), 1.98 (d, J = 13.5 Hz, 2H), 1.63-1.78 (m, 2H) | null | [('s', [], '1H', 8.73, 8.73), ('td', ['8.6Hz', '6.6Hz'], '1H', 7.87, 7.87), ('m', [], '1H', 7.03, 6.93), ('ddd', ['11.1Hz', '8.6Hz', '2.4Hz'], '1H', 6.88, 6.88), ('brs', [], '2H', 4.25, 4.25), ('ttd', ['10.7Hz', '3.7Hz', '1.2Hz'], '1H', 3.38, 3.38), ('t', ['12.5Hz'], '2H', 3.13, 3.13), ('s', [], '3H', 2.48, 2.48), ('d'... | 16 | 8 | 16 |
10.1002_ejoc.202401258 | Cc1ncsc1C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1 | 30 | 30 | [0.38132675 0.12226563 0.61675457 0.20234375] | [0.08400241 0.23710938 0.91518419 0.34101562] | 19F NMR | 377 MHz | CDCl3 | -101.3,-106.5 | null | [(-101.3, None, None), (-106.5, None, None)] | 2 | 2 | 2 |
10.1002_ejoc.202401258 | CC(C)(C)OC([C@@H]1N(C(CNC(=O)OCC2c3ccccc3-c3ccccc32)=O)CCC1)=O | 30 | 30 | [0.38132675 0.625 0.61730721 0.684375 ] | [0.08510771 0.71875 0.9140789 0.8234375 ] | 1H NMR | 400 MHz | CDCl3 | 7.72-7.79 (m, 2H), 7.61 (d, J = 7.5 Hz, 2H), 7.39 (t, J = 7.2 Hz, 2H), 7.31 (tt, J = 7.4 and 1.1 Hz, 2H), 5.47-5.82 (m, 1H), 4.18-4.58 (m, 4H), 3.75-4.12 (m, 2H), 3.40-3.66 (m, 2H), 1.84-2.31 (m, 4H), 1.48 (s, 9H) | null | [('m', [], '2H', 7.79, 7.72), ('d', ['7.5Hz'], '2H', 7.61, 7.61), ('t', ['7.2Hz'], '2H', 7.39, 7.39), ('tt', ['7.4Hz', '1.1Hz'], '2H', 7.31, 7.31), ('m', [], '1H', 5.82, 5.47), ('m', [], '4H', 4.58, 4.18), ('m', [], '2H', 4.12, 3.75), ('m', [], '2H', 3.66, 3.4), ('m', [], '4H', 2.31, 1.84), ('s', [], '9H', 1.48, 1.48)] | 30 | 13 | 30 |
10.1021_acs.orglett.1c00193 | O(C)c1cc(Br)c(OC)c(C[C@H](C)O)c1 | 5 | 2 | [0.07808417 0.28066408 0.18585551 0.33574222] | [0.11267318 0.34179691 0.3650832 0.37070315] | 1H NMR | 400 MHz | CDCl3 | 6.96 (d, J = 3.0 Hz, 1H), 6.70 (d, J = 3.0 Hz, 1H), 4.09-4.00 (m, 1H), 3.78 (s, 3H), 3.74 (s, 3H), 2.78 (dd, J = 13.6, 4.7 Hz, 1H), 2.72 (dd, J = 13.6, 7.7 Hz, 1H), 2.14 (s, 1H), 1.22 (d, J = 6.2 Hz, 3H) | null | [('d', ['3.0Hz'], '1H', 6.96, 6.96), ('d', ['3.0Hz'], '1H', 6.7, 6.7), ('m', [], '1H', 4.09, 4.0), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 3.74, 3.74), ('dd', ['13.6Hz', '4.7Hz'], '1H', 2.78, 2.78), ('dd', ['13.6Hz', '7.7Hz'], '1H', 2.72, 2.72), ('s', [], '1H', 2.14, 2.14), ('d', ['6.2Hz'], '3H', 1.22, 1.22)] | 15 | 8 | 15 |
10.1021_acs.orglett.1c00193 | O(C)c1cc(Br)c(OC)c(C[C@H](C)O)c1 | 5 | 2 | [0.07808417 0.28066408 0.18585551 0.33574222] | [0.11267318 0.34179691 0.3650832 0.37070315] | 13C NMR | 100 MHz | CDCl3 | 156.0, 149.3, 134.2, 117.4, 116.6, 116.2, 68.2, 60.9, 55.7, 40.7, 23.2 | null | [(156.0, None, None), (149.3, None, None), (134.2, None, None), (117.4, None, None), (116.6, None, None), (116.2, None, None), (68.2, None, None), (60.9, None, None), (55.7, None, None), (40.7, None, None), (23.2, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.1c00193 | O(C)c1cc(Br)c(OC)c2c1CO[C@@H](C)C2 | 5 | 5 | [0.08022441 0.85312506 0.18875519 0.90781256] | [0.20076814 0.84375007 0.92126895 0.90625007] | 1H NMR | 500 MHz | CDCl3 | 6.84 (s, 1H), 4.83 (d, J = 16.1 Hz, 1H), 4.52 (d, J = 16.1 Hz, 1H), 3.76 (s, 6H), 3.67 (m, 1H), 2.85 (dd, J = 16.8, 3.1Hz, 1H), 2.48 (dd, J = 16.8, 10.6 Hz, 1H), 1.37 (d, J = 6.1 Hz, 3H) | null | [('s', [], '1H', 6.84, 6.84), ('d', ['16.1Hz'], '1H', 4.83, 4.83), ('d', ['16.1Hz'], '1H', 4.52, 4.52), ('s', [], '6H', 3.76, 3.76), ('m', [], '1H', 3.67, 3.67), ('dd', ['16.8Hz', '3.1Hz'], '1H', 2.85, 2.85), ('dd', ['16.8Hz', '10.6Hz'], '1H', 2.48, 2.48), ('d', ['6.1Hz'], '3H', 1.37, 1.37)] | 15 | 7 | 15 |
10.1021_acs.orglett.1c00193 | O(C)c1cc(Br)c(OC)c2c1CO[C@@H](C)C2 | 5 | 5 | [0.08022441 0.85312506 0.18875519 0.90781256] | [0.20076814 0.84375007 0.92126895 0.90625007] | 13C NMR | 125 MHz | CDCl3 | 151.9, 148.2, 129.7, 124.1, 114.0, 111.6, 70.0, 64.3, 60.3, 55.6, 30.9, 21.5 | null | [(151.9, None, None), (148.2, None, None), (129.7, None, None), (124.1, None, None), (114.0, None, None), (111.6, None, None), (70.0, None, None), (64.3, None, None), (60.3, None, None), (55.6, None, None), (30.9, None, None), (21.5, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1c00193 | O(C)c1cc(Br)c(OC)c2c1C(=O)O[C@@H](C)C2 | 7 | 6 | [0.17480912 0.07421875 0.27809288 0.12753907] | [0.40954492 0.61250004 0.92016427 0.72656257] | 1H NMR | 400 MHz | CDCl3 | 7.02 (s, 1H), 4.46-4.32 (m, 1H), 3.82 (s, 3H), 3.67 (s, 3H), 3.08 (dd, J = 16.6, 2.8 Hz, 1H), 2.62 (dd, J = 16.6, 11.4 Hz, 1H), 1.40 (d, J = 6.1 Hz, 3H) | null | [('s', [], '1H', 7.02, 7.02), ('m', [], '1H', 4.46, 4.32), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.67, 3.67), ('dd', ['16.6Hz', '2.8Hz'], '1H', 3.08, 3.08), ('dd', ['16.6Hz', '11.4Hz'], '1H', 2.62, 2.62), ('d', ['6.1Hz'], '3H', 1.4, 1.4)] | 13 | 6 | 13 |
10.1021_acs.orglett.1c00193 | O(C)c1cc(Br)c(OC)c2c1C(=O)O[C@@H](C)C2 | 7 | 6 | [0.17480912 0.07421875 0.27809288 0.12753907] | [0.40954492 0.61250004 0.92016427 0.72656257] | 13C NMR | 100 MHz | CDCl3 | 161.5, 157.2, 146.4, 135.5, 123.5, 115.2, 113.4, 73.6, 60.8, 56.4, 30.1, 20.4 | null | [(161.5, None, None), (157.2, None, None), (146.4, None, None), (135.5, None, None), (123.5, None, None), (115.2, None, None), (113.4, None, None), (73.6, None, None), (60.8, None, None), (56.4, None, None), (30.1, None, None), (20.4, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1c00193 | O(COC)c1cc(Br)c(OCOC)c2c1C(=O)O[C@@H](C)C2 | 7 | 7 | [0.24605834 0.80546878 0.35155138 0.85859379] | [0.39767005 0.5027344 0.92237353 0.61523438] | 1H NMR | 400 MHz | CDCl3 | 7.34 (s, 1H), 5.19 (d, J = 3.6 Hz, 2H), 4.96 (d, J = 1.7 Hz, 2H), 4.48-4.36 (m, 1H), 3.54 (s, 3H), 3.46 (s, 3H), 3.17 (dd, J = 16.6, 2.7 Hz, 1H), 2.67 (dd, J = 16.6, 11.4 Hz, 1H), 1.43 (d, J = 6.3 Hz, 3H) | null | [('s', [], '1H', 7.34, 7.34), ('d', ['3.6Hz'], '2H', 5.19, 5.19), ('d', ['1.7Hz'], '2H', 4.96, 4.96), ('m', [], '1H', 4.48, 4.36), ('s', [], '3H', 3.54, 3.54), ('s', [], '3H', 3.46, 3.46), ('dd', ['16.6Hz', '2.7Hz'], '1H', 3.17, 3.17), ('dd', ['16.6Hz', '11.4Hz'], '1H', 2.67, 2.67), ('d', ['6.3Hz'], '3H', 1.43, 1.43)] | 17 | 8 | 17 |
10.1021_acs.orglett.1c00193 | O(COC)c1cc(Br)c(OCOC)c2c1C(=O)O[C@@H](C)C2 | 7 | 7 | [0.24605834 0.80546878 0.35155138 0.85859379] | [0.39767005 0.5027344 0.92237353 0.61523438] | 13C NMR | 100 MHz | CDCl3 | 161.4, 155.1, 145.5, 136.0, 123.4, 120.1, 115.0, 99.9, 95.4, 73.8, 57.8, 56.5, 31.1, 20.5 | null | [(161.4, None, None), (155.1, None, None), (145.5, None, None), (136.0, None, None), (123.4, None, None), (120.1, None, None), (115.0, None, None), (99.9, None, None), (95.4, None, None), (73.8, None, None), (57.8, None, None), (56.5, None, None), (31.1, None, None), (20.5, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.1c00193 | O(COC)c1cc(C#C)c(OCOC)c2c1C(=O)O[C@@H](C)C2 | 8 | 8 | [0.07815321 0.46484379 0.19496879 0.51953129] | [0.15823954 0.46132814 0.92237353 0.5496094 ] | 1H NMR | 400 MHz | CDCl3 | 7.25 (s, 1H), 5.23 (d, J = 12.0 Hz, 2H), 5.12 (d, J = 13.9 Hz, 2H), 4.49 (m, 1H), 3.56 (s, 3H), 3.51 (s, 3H), 3.41 (s, 1H), 3.20 (dd, J = 16.5, 2.8 Hz, 1H), 2.64 (dd, J = 16.5, J = 11.4 Hz, 1H), 1.48 (d, J = 6.3 Hz, 3 H) | null | [('s', [], '1H', 7.25, 7.25), ('d', ['12.0Hz'], '2H', 5.23, 5.23), ('d', ['13.9Hz'], '2H', 5.12, 5.12), ('m', [], '1H', 4.49, 4.49), ('s', [], '3H', 3.56, 3.56), ('s', [], '3H', 3.51, 3.51), ('s', [], '1H', 3.41, 3.41), ('dd', ['16.5Hz', '2.8Hz'], '1H', 3.2, 3.2), ('dd', "['16.5Hz', '11.4Hz']", '1H', 2.64, 2.64), ('d',... | 18 | 9 | 18 |
10.1021_acs.orglett.1c00193 | O(COC)c1cc(C#C)c(OCOC)c2c1C(=O)O[C@@H](C)C2 | 8 | 8 | [0.07815321 0.46484379 0.19496879 0.51953129] | [0.15823954 0.46132814 0.92237353 0.5496094 ] | 13C NMR | 100 MHz | CDCl3 | 161.6, 154.5, 149.6, 135.2, 121.6, 120.4, 116.4, 99.9, 95.6, 84.3, 79.2, 74.0, 57.7, 56.5, 30.5, 20.7 | null | [(161.6, None, None), (154.5, None, None), (149.6, None, None), (135.2, None, None), (121.6, None, None), (120.4, None, None), (116.4, None, None), (99.9, None, None), (95.6, None, None), (84.3, None, None), (79.2, None, None), (74.0, None, None), (57.7, None, None), (56.5, None, None), (30.5, None, None), (20.7, None,... | 16 | 16 | 16 |
10.1021_acs.orglett.1c00193 | c1(OCc2ccccc2)cc(O)c(OCc2ccccc2)c(Br)c1 | 8 | 8 | [0.58877259 0.7207032 0.68708546 0.76367195] | [0.07677241 0.79140626 0.92237353 0.90546879] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.45 (m, 2H), 7.45-7.38 (m, 7H), 7.38-7.31 (m, 1H), 6.77 (d, J = 2.9 Hz, 1H), 6.53 (d, J = 2.9 Hz, 1H), 5.52 (s, 1H), 5.01 (s, 2H), 4.99 (s, 2H) | null | [('m', [], '2H', 7.49, 7.45), ('m', [], '7H', 7.45, 7.38), ('m', [], '1H', 7.38, 7.31), ('d', ['2.9Hz'], '1H', 6.77, 6.77), ('d', ['2.9Hz'], '1H', 6.53, 6.53), ('s', [], '1H', 5.52, 5.52), ('s', [], '2H', 5.01, 5.01), ('s', [], '2H', 4.99, 4.99)] | 17 | 11 | 17 |
10.1021_acs.orglett.1c00193 | c1(OCc2ccccc2)cc(O)c(OCc2ccccc2)c(Br)c1 | 8 | 8 | [0.58877259 0.7207032 0.68708546 0.76367195] | [0.07677241 0.79140626 0.92237353 0.90546879] | 13C NMR | 100 MHz | CDCl3 | 156.2, 150.5, 137.6, 136.4, 136.4, 128.87 (2C), 128.85, 128.6 (2C), 128.5 (2C), 128.1, 127.5 (2C), 116.2, 110.9, 102.1, 76.1, 70.5 | null | [(156.2, None, None), (150.5, None, None), (137.6, None, None), (136.4, None, None), (136.4, None, None), (128.87, None, None), (128.85, None, None), (128.6, None, None), (128.5, None, None), (128.1, None, None), (127.5, None, None), (116.2, None, None), (110.9, None, None), (102.1, None, None), (76.1, None, None), (70... | 20 | 16 | 16 |
10.1021_acs.orglett.1c00193 | O(Cc1ccccc1)c1cc(Br)c(OCc2ccccc2)c(Oc2cc(OC)c(OC)cc2C=O)c1 | 9 | 9 | [0.59981898 0.43828128 0.72795714 0.52656254] | [0.07622009 0.54023442 0.92182129 0.67773445] | 1H NMR | 400 MHz | CDCl3 | 10.17 (s, 1H), 7.45-7.41 (m, 2H), 7.39-7.30 (m, 9H), 7.00 (d, J = 2.9 Hz, 1H), 6.42 (d, J = 2.9 Hz, 1H), 6.30 (s, 1H), 5.05 (s, 2H), 4.95 (s, 2H), 3.92 (s, 3H), 3.77 (s, 3H) | null | [('s', [], '1H', 10.17, 10.17), ('m', [], '2H', 7.45, 7.41), ('m', [], '9H', 7.39, 7.3), ('d', ['2.9Hz'], '1H', 7.0, 7.0), ('d', ['2.9Hz'], '1H', 6.42, 6.42), ('s', [], '1H', 6.3, 6.3), ('s', [], '2H', 5.05, 5.05), ('s', [], '2H', 4.95, 4.95), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.77, 3.77)] | 25 | 15 | 25 |
10.1021_acs.orglett.1c00193 | O(Cc1ccccc1)c1cc(Br)c(OCc2ccccc2)c(Oc2cc(OC)c(OC)cc2C=O)c1 | 9 | 9 | [0.59981898 0.43828128 0.72795714 0.52656254] | [0.07622009 0.54023442 0.92182129 0.67773445] | 13C NMR | 100 MHz | CDCl3 | 187.2, 155.7, 155.5, 154.5, 151.6, 146.2, 141.0, 136.5, 135.9, 128.66 (2C), 128.50 (2C), 128.37 (2C), 128.30, 128.28, 127.52 (2C), 119.85, 119.04, 114.1, 108.3, 106.2, 102.3, 75.8, 70.7, 56.4, 56.3 | null | [(187.2, None, None), (155.7, None, None), (155.5, None, None), (154.5, None, None), (151.6, None, None), (146.2, None, None), (141.0, None, None), (136.5, None, None), (135.9, None, None), (128.66, None, None), (128.5, None, None), (128.37, None, None), (128.3, None, None), (128.28, None, None), (127.52, None, None), ... | 29 | 25 | 25 |
10.1021_acs.orglett.1c00193 | O(C)c1cc2oc3c(OCc4ccccc4)c(Br)cc(O)c3c(=O)c2cc1OC | 10 | 10 | [0.69260866 0.13027344 0.81853751 0.21738282] | [0.07677241 0.22910157 0.92347821 0.36777346] | 1H NMR | 400 MHz | CDCl3 | 12.54 (s, 1H), 7.54-7.49 (m, 2H), 7.47 (s, 1H), 7.38-7.26 (m, 3H), 6.95 (s, 1H), 6.68 (s, 1H), 5.06 (s, 2H), 3.94 (s, 3H), 3.92 (s, 3H) | null | [('s', [], '1H', 12.54, 12.54), ('m', [], '2H', 7.54, 7.49), ('s', [], '1H', 7.47, 7.47), ('m', [], '3H', 7.38, 7.26), ('s', [], '1H', 6.95, 6.95), ('s', [], '1H', 6.68, 6.68), ('s', [], '2H', 5.06, 5.06), ('s', [], '3H', 3.94, 3.94), ('s', [], '3H', 3.92, 3.92)] | 17 | 10 | 17 |
10.1021_acs.orglett.1c00193 | O(C)c1cc2oc3c(OCc4ccccc4)c(Br)cc(O)c3c(=O)c2cc1OC | 10 | 10 | [0.69260866 0.13027344 0.81853751 0.21738282] | [0.07677241 0.22910157 0.92347821 0.36777346] | 13C NMR | 125 MHz | CDCl3 | 180.4, 157.2, 156.4, 152.2, 149.3, 147.3, 136.9, 136.3, 128.41 (2C), 128.37 (2C), 128.3, 125.6, 113.6, 113.3, 108.4, 104.3, 99.6, 76.1, 56.7, 56.4 | null | [(180.4, None, None), (157.2, None, None), (156.4, None, None), (152.2, None, None), (149.3, None, None), (147.3, None, None), (136.9, None, None), (136.3, None, None), (128.41, None, None), (128.37, None, None), (128.3, None, None), (125.6, None, None), (113.6, None, None), (113.3, None, None), (108.4, None, None), (1... | 22 | 20 | 20 |
10.1021_acs.orglett.1c00193 | c1(OC)cc2oc3c(OCc4ccccc4)c(C#Cc4cc(OCOC)c5c(c4OCOC)C[C@H](C)OC5=O)cc(O)c3c(=O)c2cc1OC | 11 | 11 | [0.07842937 0.48359379 0.31924067 0.58515629] | [0.33636259 0.47539065 0.92071661 0.58789066] | 1H NMR | 500 MHz | CDCl3 | 12.55 (s, 1H), 7.59-7.55 (m, 3H), 7.40-7.35 (m, 2H), 7.35-7.31 (m, 1H), 7.28 (s, 1H), 6.89 (s, 1H), 6.81 (s, 1H), 5.29-5.23 (m, 4H), 5.18 (dd, J = 22.9, 6.3 Hz, 2H), 4.53 (m, 1H), 4.03 (s, 3H), 4.00 (s, 3H), 3.55 (s, 3H), 3.52 (s, 3H), 3.25 (dd, J = 16.5, 2.7 Hz, 1H), 2.71 (dd, J = 16.5, 11.5 Hz, 1H), 1.52 (d, J = 6.3 ... | null | [('s', [], '1H', 12.55, 12.55), ('m', [], '3H', 7.59, 7.55), ('m', [], '2H', 7.4, 7.35), ('m', [], '1H', 7.35, 7.31), ('s', [], '1H', 7.28, 7.28), ('s', [], '1H', 6.89, 6.89), ('s', [], '1H', 6.81, 6.81), ('m', [], '4H', 5.29, 5.23), ('dd', ['22.9Hz', '6.3Hz'], '2H', 5.18, 5.18), ('m', [], '1H', 4.53, 4.53), ('s', [], ... | 34 | 18 | 34 |
10.1021_acs.orglett.1c00193 | c1(OC)cc2oc3c(OCc4ccccc4)c(C#Cc4cc(OCOC)c5c(c4OCOC)C[C@H](C)OC5=O)cc(O)c3c(=O)c2cc1OC | 11 | 11 | [0.07842937 0.48359379 0.31924067 0.58515629] | [0.33636259 0.47539065 0.92071661 0.58789066] | 13C NMR | 125 MHz | CDCl3 | 180.4, 161.7, 156.6, 156.5, 154.5, 152.5, 149.45, 149.12, 147.35, 139.71, 136.99, 135.34, 128.42 (2C), 128.37 (2C), 128.33, 123.91, 122.02, 119.8, 116.5, 113.5, 112.4, 109.6, 104.3, 100.1, 99.7, 95.6, 92.3, 91.8, 76.7, 74.1, 57.8, 56.7, 56.6, 56.4, 30.6, 20.8 | null | [(180.4, None, None), (161.7, None, None), (156.6, None, None), (156.5, None, None), (154.5, None, None), (152.5, None, None), (149.45, None, None), (149.12, None, None), (147.35, None, None), (139.71, None, None), (136.99, None, None), (135.34, None, None), (128.42, None, None), (128.37, None, None), (128.33, None, No... | 38 | 36 | 36 |
10.1021_acs.orglett.1c00193 | O(COC)c1c(CCc2cc(O)c3c(=O)c4cc(OC)c(OC)cc4oc3c2OCc2ccccc2)cc(O)c2c1C[C@H](C)OC2=O | 12 | 12 | [0.60258057 0.06918946 0.79589239 0.17539063] | [0.07622009 0.20195314 0.92126895 0.3152344 ] | 1H NMR | 500 MHz | CDCl3 | 12.45 (s, 1H), 10.79 (s, 1H), 7.57 (s, 1H), 7.53-7.49 (m, 2H), 7.44-7.39 (m, 2H), 7.39-7.34 (m, 1H), 6.74 (s, 1H), 6.68 (s, 1H), 6.63 (s, 1H), 5.08 (d, J = 2.4 Hz, 2H), 4.83 (d, J = 1.4 Hz, 2H), 4.66-4.54 (m, 1H), 4.00 (s, 3H), 3.99 (s, 3H), 3.52 (s, 3H), 3.16 (dd, J = 16.6, 3.2 Hz, 1H), 2.99-2.91 (m, 3H), 2.90-2.81 (m... | null | [('s', [], '1H', 12.45, 12.45), ('s', [], '1H', 10.79, 10.79), ('s', [], '1H', 7.57, 7.57), ('m', [], '2H', 7.53, 7.49), ('m', [], '2H', 7.44, 7.39), ('m', [], '1H', 7.39, 7.34), ('s', [], '1H', 6.74, 6.74), ('s', [], '1H', 6.68, 6.68), ('s', [], '1H', 6.63, 6.63), ('d', ['2.4Hz'], '2H', 5.08, 5.08), ('d', ['1.4Hz'], '... | 34 | 19 | 34 |
10.1021_acs.orglett.1c00193 | O(COC)c1c(CCc2cc(O)c3c(=O)c4cc(OC)c(OC)cc4oc3c2OCc2ccccc2)cc(O)c2c1C[C@H](C)OC2=O | 12 | 12 | [0.60258057 0.06918946 0.79589239 0.17539063] | [0.07622009 0.20195314 0.92126895 0.3152344 ] | 13C NMR | 125 MHz | CDCl3 | 180.6, 169.7, 158.7, 156.8, 156.1, 152.3, 148.9, 147.0, 144.9, 144.5, 143.5, 137.5, 136.5, 131.8, 128.5 (2C), 128.2, 128.0 (2C), 116.7, 113.3, 109.9, 107.8, 106.7, 104.4, 100.2, 99.6, 76.1, 75.9, 57.5, 56.6, 56.4, 31.5, 31.0, 29.9, 20.8 | null | [(180.6, None, None), (169.7, None, None), (158.7, None, None), (156.8, None, None), (156.1, None, None), (152.3, None, None), (148.9, None, None), (147.0, None, None), (144.9, None, None), (144.5, None, None), (143.5, None, None), (137.5, None, None), (136.5, None, None), (131.8, None, None), (128.5, None, None), (128... | 36 | 34 | 34 |
10.1021_acs.orglett.1c00193 | O(COC)c1c2c(c(O)c3c1CCc1c-3c(O)c3c(=O)c4cc(OC)c(OC)cc4oc3c1OCc1ccccc1)C(=O)OC(C)C2 | 13 | 13 | [0.57441231 0.06899415 0.76882876 0.17441407] | [0.07622009 0.20156251 0.92237353 0.38828127] | 1H NMR | 500 MHz | CDCl3 | 13.56 (s, 1H), 11.76 (s, 1H), 7.61 (s, 1H), 7.50 (d, J = 7.0 Hz, 2H), 7.44-7.38 (m, 2H), 7.38-7.33 (m, 1H), 6.84 (s, 1H), 5.09 (s, 2H), 4.99-4.77 (m, 2H), 4.70 (s, 1H), 4.02 (s, 3H), 3.99 (s, 3H), 3.56 (s, 3H), 3.44-3.04 (m, 3H), 2.86-2.74 (m, 1H), 2.24-2.06 (m, 2H), 1.57 (d, J = 6.3 Hz, 3H) | null | [('s', [], '1H', 13.56, 13.56), ('s', [], '1H', 11.76, 11.76), ('s', [], '1H', 7.61, 7.61), ('d', ['7.0Hz'], '2H', 7.5, 7.5), ('m', [], '2H', 7.44, 7.38), ('m', [], '1H', 7.38, 7.33), ('s', [], '1H', 6.84, 6.84), ('s', [], '2H', 5.09, 5.09), ('m', [], '2H', 4.99, 4.77), ('s', [], '1H', 4.7, 4.7), ('s', [], '3H', 4.02, ... | 32 | 17 | 32 |
10.1021_acs.orglett.1c00193 | O(COC)c1c2c(c(O)c3c1CCc1c-3c(O)c3c(=O)c4cc(OC)c(OC)cc4oc3c1OCc1ccccc1)C(=O)OC(C)C2 | 13 | 13 | [0.57441231 0.06899415 0.76882876 0.17441407] | [0.07622009 0.20156251 0.92237353 0.38828127] | 13C NMR | 125 MHz | CDCl3 | 180.9, 170.2, 156.5, 156.0, 154.5, 152.1, 148.7, 147.1, 142.7, 142.3, 142.2, 137.2, 134.3, 130.9, 128.5 (2C), 128.4 (2C), 128.3, 120.3, 113.54, 113.47, 107.7, 106.9, 104.5, 100.1, 99.6, 76.4, 75.6, 57.6, 56.6, 56.4, 29.9, 23.9, 23.7, 20.9 | null | [(180.9, None, None), (170.2, None, None), (156.5, None, None), (156.0, None, None), (154.5, None, None), (152.1, None, None), (148.7, None, None), (147.1, None, None), (142.7, None, None), (142.3, None, None), (142.2, None, None), (137.2, None, None), (134.3, None, None), (130.9, None, None), (128.5, None, None), (128... | 36 | 34 | 34 |
10.1021_acs.orglett.1c00193 | O(Cc1ccccc1)c1c2c(c(OCc3ccccc3)c3c(=O)c4cc(OC)c(OC)cc4oc13)-c1c(c(OCOC)c3c(c1OCc1ccccc1)C(=O)O[C@@H](C)C3)CC2 | 14 | 13 | [0.07842937 0.21308594 0.27008423 0.31933594] | [0.07677241 0.84062503 0.92071661 0.90625007] | 1H NMR | 500 MHz | CDCl3 | 7.77 (s, 1H), 7.46-7.42 (m, 2H), 7.40-7.33 (m, 3H), 7.16-7.12 (m, 1H), 7.06-6.99 (m, 3H), 6.99-6.89 (m, 4H), 6.84-6.72 (m, 2H), 6.82-6.72 (m, 1H), 5.34-5.26 (m, 1H), 5.19-5.14 (m, 1H), 5.13-5.06 (m, 1H), 5.00-4.86 (m, 1H), 4.82-4.70 (m, 2H), 4.57-4.47 (m, 2H), 4.44-4.35 (m, 1H), 4.04 (m, 6H), 3.59 (s, 3H), 3.19-3.08 (m... | null | [('s', [], '1H', 7.77, 7.77), ('m', [], '2H', 7.46, 7.42), ('m', [], '3H', 7.4, 7.33), ('m', [], '1H', 7.16, 7.12), ('m', [], '3H', 7.06, 6.99), ('m', [], '4H', 6.99, 6.89), ('m', [], '2H', 6.84, 6.72), ('m', [], '1H', 6.82, 6.72), ('m', [], '1H', 5.34, 5.26), ('m', [], '1H', 5.19, 5.14), ('m', [], '1H', 5.13, 5.06), (... | 44 | 23 | 44 |
10.1021_acs.orglett.1c00193 | O(Cc1ccccc1)c1c2c(c(OCc3ccccc3)c3c(=O)c4cc(OC)c(OC)cc4oc13)-c1c(c(OCOC)c3c(c1OCc1ccccc1)C(=O)O[C@H](C)C3)CC2 | 14 | 14 | [0.07815321 0.58046876 0.27229351 0.68828128] | [0.28389222 0.609375 0.92237353 0.69921882] | 1H NMR | 500 MHz | CDCl3 | 7.77 (s, 1H), 7.46-7.42 (m, 2H), 7.40-7.33 (m, 3H), 7.16-7.12 (m, 1H), 7.06-6.99 (m, 3H), 6.99-6.89 (m, 4H), 6.84-6.72 (m, 2H), 6.82-6.72 (m, 1H), 5.34-5.26 (m, 1H), 5.19-5.14 (m, 1H), 5.13-5.06 (m, 1H), 5.00-4.86 (m, 1H), 4.82-4.70 (m, 2H), 4.57-4.47 (m, 2H), 4.44-4.35 (m, 1H), 4.04 (m, 6H), 3.59 (s, 3H), 3.19-3.08 (m... | null | [('s', [], '1H', 7.77, 7.77), ('m', [], '2H', 7.46, 7.42), ('m', [], '3H', 7.4, 7.33), ('m', [], '1H', 7.16, 7.12), ('m', [], '3H', 7.06, 6.99), ('m', [], '4H', 6.99, 6.89), ('m', [], '2H', 6.84, 6.72), ('m', [], '1H', 6.82, 6.72), ('m', [], '1H', 5.34, 5.26), ('m', [], '1H', 5.19, 5.14), ('m', [], '1H', 5.13, 5.06), (... | 44 | 23 | 44 |
10.1039_d2sc02635j | O=C(ON1C(=O)CCC1=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1 | 1 | 1 | [0.41199451 0.13730469 0.58134196 0.17812502] | [0.1440717 0.20351564 0.85179228 0.37500004] | 1H NMR | 400 MHz | DMSO-d6 | 9.23 (d, J = 4.9 Hz, 2H), 8.89-8.83 (m, 2H), 8.47-8.40 (m, 2H), 7.87 (t, J = 4.9 Hz, 1H), 2.95 (s, 4H) | null | [('d', ['4.9Hz'], '2H', 9.23, 9.23), ('m', [], '2H', 8.89, 8.83), ('m', [], '2H', 8.47, 8.4), ('t', ['4.9Hz'], '1H', 7.87, 7.87), ('s', [], '4H', 2.95, 2.95)] | 11 | 5 | 11 |
10.1039_d2sc02635j | O=C(ON1C(=O)CCC1=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1 | 1 | 1 | [0.41199451 0.13730469 0.58134196 0.17812502] | [0.1440717 0.20351564 0.85179228 0.37500004] | 13C NMR | 101 MHz | DMSO-d6 | 170.72, 163.39, 161.86, 159.44, 159.06, 138.21, 131.51, 129.53, 128.35, 123.60, 26.07 | null | [(170.72, None, None), (163.39, None, None), (161.86, None, None), (159.44, None, None), (159.06, None, None), (138.21, None, None), (131.51, None, None), (129.53, None, None), (128.35, None, None), (123.6, None, None), (26.07, None, None)] | 17 | 12 | 11 |
10.1039_d2sc02635j | O=C(NCCN(CCNC(=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1)CCNC(=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1 | 1 | 2 | [0.46911766 0.71328127 0.75726109 0.88359378] | [0.1440717 0.09296876 0.84572616 0.26601564] | 1H NMR | 400 MHz | DMSO-d6 | 9.04 (d, J = 4.9 Hz, 6H), 8.54 (t, J = 5.5 Hz, 3H), 8.43 (d, J = 8.2 Hz, 6H), 8.03 (d, J = 8.2 Hz, 6H), 7.75 (t, J = 4.9 Hz, 3H), 3.53 (q, J = 6.0 Hz, 6H), 2.85 (t, J = 6.3 Hz, 6H) | null | [('d', ['4.9Hz'], '6H', 9.04, 9.04), ('t', ['5.5Hz'], '3H', 8.54, 8.54), ('d', ['8.2Hz'], '6H', 8.43, 8.43), ('d', ['8.2Hz'], '6H', 8.03, 8.03), ('t', ['4.9Hz'], '3H', 7.75, 7.75), ('q', ['6.0Hz'], '6H', 3.53, 3.53), ('t', ['6.3Hz'], '6H', 2.85, 2.85)] | 36 | 7 | 36 |
10.1039_d2sc02635j | O=C(NCCN(CCNC(=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1)CCNC(=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1 | 1 | 2 | [0.46911766 0.71328127 0.75726109 0.88359378] | [0.1440717 0.09296876 0.84572616 0.26601564] | 13C NMR | 101 MHz | DMSO-d6 | 166.10, 163.44, 163.22, 159.35, 158.75, 138.55, 134.11, 128.58, 128.40, 123.29, 52.93, 37.85 | null | [(166.1, None, None), (163.44, None, None), (163.22, None, None), (159.35, None, None), (158.75, None, None), (138.55, None, None), (134.11, None, None), (128.58, None, None), (128.4, None, None), (123.29, None, None), (52.93, None, None), (37.85, None, None)] | 45 | 12 | 12 |
10.1039_d2sc02635j | CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)CCN(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C | 2 | 2 | [0.1469784 0.6164063 0.35537685 0.70078131] | [0.1440717 0.42734377 0.83864898 0.52734379] | 1H NMR | 400 MHz | CDCl3 | 4.49-4.45 (m, 2H), 3.65 (td, J = 7.8, 0.9 Hz, 2H), 3.15-3.22 (m, 6H), 2.60-2.51 (m, 10H), 1.45 (s, 36H) | null | [('m', [], '2H', 4.49, 4.45), ('td', ['7.8Hz', '0.9Hz'], '2H', 3.65, 3.65), ('m', [], '6H', 3.22, 3.15), ('m', [], '10H', 2.6, 2.51), ('s', [], '36H', 1.45, 1.45)] | 60 | 5 | 56 |
10.1039_d2sc02635j | CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)CCN(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C | 2 | 2 | [0.1469784 0.6164063 0.35537685 0.70078131] | [0.1440717 0.42734377 0.83864898 0.52734379] | 13C NMR | 101 MHz | CDCl3 | 156.17, 79.23, 64.92, 53.76, 40.52, 28.47 | null | [(156.17, None, None), (79.23, None, None), (64.92, None, None), (53.76, None, None), (40.52, None, None), (28.47, None, None)] | 30 | 6 | 6 |
10.1039_d2sc02635j | O=C(NCCN(CCNC(=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1)CCN(CCNC(=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1)CCNC(=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1 | 3 | 3 | [0.50854781 0.09277345 0.73906254 0.28359377] | [0.14508272 0.30703127 0.85229781 0.40859377] | 1H NMR | 400 MHz | DMSO-d6 | 9.11 (d, J = 4.9 Hz, 8H), 8.60 (t, J = 5.4 Hz, 4H), 8.56-8.52 (m, 8H), 8.10-8.05 (m, 8H), 7.78 (t, J = 4.9 Hz, 4H), 3.48 (q, J = 6.3 Hz, 8H), 2.84-2.72 (m, 12H) | null | [('d', ['4.9Hz'], '8H', 9.11, 9.11), ('t', ['5.4Hz'], '4H', 8.6, 8.6), ('m', [], '8H', 8.56, 8.52), ('m', [], '8H', 8.1, 8.05), ('t', ['4.9Hz'], '4H', 7.78, 7.78), ('q', ['6.3Hz'], '8H', 3.48, 3.48), ('m', [], '12H', 2.84, 2.72)] | 52 | 8 | 52 |
10.1039_d2sc02635j | O=C(NCCN(CCNC(=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1)CCN(CCNC(=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1)CCNC(=O)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1)c1ccc(-c2nnc(-c3ncccn3)nn2)cc1 | 3 | 3 | [0.50854781 0.09277345 0.73906254 0.28359377] | [0.14508272 0.30703127 0.85229781 0.40859377] | 13C NMR | 101 MHz | DMSO-d6 | 165.99, 163.52, 163.27, 159.39, 158.86, 138.76, 134.09, 128.61, 128.50, 123.37, 53.60, 52.39, 38.14 | null | [(165.99, None, None), (163.52, None, None), (163.27, None, None), (159.39, None, None), (158.86, None, None), (138.76, None, None), (134.09, None, None), (128.61, None, None), (128.5, None, None), (123.37, None, None), (53.6, None, None), (52.39, None, None), (38.14, None, None)] | 62 | 13 | 13 |
10.1021_jacs.5b04404 | Cc1cccc(C(O)CCO)n1 | 13 | 13 | [0.43120405 0.1076172 0.56516545 0.15878908] | [0.1440717 0.17070314 0.85381442 0.40078127] | 1H NMR | 400 MHz | CDCl3 | 7.59 (t, J = 7.7 Hz, 1H), 7.08 (t, J = 7.0 Hz, 2H), 4.95 (dd, J = 8.6, 3.6 Hz, 1H), 4.87 (brs, 1H), 3.97-3.82 (m, 2H), 3.13 (brs, 1H), 2.55 (s, 3H), 2.10 (ddt, J = 14.2, 6.5, 3.8 Hz, 1H), 1.89 (dddd, J = 14.4, 8.5, 7.7, 4.0 Hz, 1H) | null | [('t', ['7.7Hz'], '1H', 7.59, 7.59), ('t', ['7.0Hz'], '2H', 7.08, 7.08), ('dd', ['8.6Hz', '3.6Hz'], '1H', 4.95, 4.95), ('brs', [], '1H', 4.87, 4.87), ('m', [], '2H', 3.97, 3.82), ('brs', [], '1H', 3.13, 3.13), ('s', [], '3H', 2.55, 2.55), ('ddt', ['14.2Hz', '6.5Hz', '3.8Hz'], '1H', 2.1, 2.1), ('dddd', ['14.4Hz', '8.5Hz... | 13 | 9 | 13 |
10.1002_anie.201102521 | CC1(C)OCC(CCO)O1 | 1 | 1 | [0.44830753 0.11601563 0.57600057 0.16679689] | [0.1182957 0.17802735 0.88224267 0.36171876] | 1H NMR | 300 MHz | CDCl3 | 4.31-4.23 (m, 1H), 4.08 (dd, J=8.1, 6.0, 1H), 3.80 (m, 2H), 3.58 (dd, J=8.8, 6.6, 1H), 1.85-1.77 (m, 2H), 1.42 (s, 3H), 1.35 (s, 3H) | null | [('m', [], '1H', 4.31, 4.23), ('dd', "['8.1Hz', '6.0Hz']", '1H', 4.08, 4.08), ('m', [], '2H', 3.8, 3.8), ('dd', "['8.8Hz', '6.6Hz']", '1H', 3.58, 3.58), ('m', [], '2H', 1.85, 1.77), ('s', [], '3H', 1.42, 1.42), ('s', [], '3H', 1.35, 1.35)] | 14 | 6 | 13 |
10.1002_anie.201102521 | CC1(C)OC[C@H](CCSc2n(-c3ccccc3)nnn2)O1 | 1 | 1 | [0.42122113 0.49687503 0.60253419 0.55703126] | [0.11774292 0.56796877 0.88224267 0.77890631] | 1H NMR | 400 MHz | CDCl3 | 7.56 (m, 5H), 4.29-4.20 (m, 1H), 4.09 (dd, J = 8.1, 6.1, 1H), 3.62 (dd, J = 8.1, 6.6, 1H), 3.55 (ddd, J = 13.5, 8.6, 5.4, 1H), 3.43 (ddd, J = 13.5, 8.3, 7.1, 1H), 2.22-2.11 (m, 1H), 2.10-1.99 (m, 1H), 1.40 (s, 3H), 1.34 (s, 3H) | null | [('m', [], '5H', 7.56, 7.56), ('m', [], '1H', 4.29, 4.2), ('dd', "['8.1Hz', '6.1Hz']", '1H', 4.09, 4.09), ('dd', "['8.1Hz', '6.6Hz']", '1H', 3.62, 3.62), ('ddd', "['13.5Hz', '8.6Hz', '5.4Hz']", '1H', 3.55, 3.55), ('ddd', "['13.5Hz', '8.3Hz', '7.1Hz']", '1H', 3.43, 3.43), ('m', [], '1H', 2.22, 2.11), ('m', [], '1H', 2.1... | 18 | 8 | 18 |
10.1002_anie.201102521 | CC1(C)OC[C@H](CCSc2n(-c3ccccc3)nnn2)O1 | 1 | 1 | [0.42122113 0.49687503 0.60253419 0.55703126] | [0.11774292 0.56796877 0.88224267 0.77890631] | 13C NMR | 101 MHz | CDCl3 | 154.26, 133.87, 130.29, 129.96, 123.98, 109.44, 74.42, 69.10, 33.62, 29.79, 27.11, 25.69 | null | [(154.26, None, None), (133.87, None, None), (130.29, None, None), (129.96, None, None), (123.98, None, None), (109.44, None, None), (74.42, None, None), (69.1, None, None), (33.62, None, None), (29.79, None, None), (27.11, None, None), (25.69, None, None)] | 14 | 11 | 12 |
10.1002_anie.201102521 | CC1(C)OC[C@H](CCS(c2n(-c3ccccc3)nnn2)(=O)=O)O1 | 2 | 2 | [0.42177391 0.33515626 0.60253419 0.39960938] | [0.1182957 0.41054689 0.88334828 0.59804689] | 1H NMR | 400 MHz | CDCl3 | 7.72-7.67 (m, 2H), 7.66-7.57 (m, 3H), 4.30-4.23 (m, 1H), 4.11 (dd, J=8.4, 6.2, 1H), 3.94 (ddd, J=14.8, 10.5, 5.1, 1H), 3.83 (ddd, J=14.8, 10.4, 5.5, 1H), 3.65 (dd, J=8.4, 5.9, 1H), 2.31-2.21 (m, 1H), 2.20-2.09 (m, 1H), 1.43 (s, 3H), 1.34 (s, 3H) | null | [('m', [], '2H', 7.72, 7.67), ('m', [], '3H', 7.66, 7.57), ('m', [], '1H', 4.3, 4.23), ('dd', "['8.4Hz', '6.2Hz']", '1H', 4.11, 4.11), ('ddd', "['14.8Hz', '10.5Hz', '5.1Hz']", '1H', 3.94, 3.94), ('ddd', "['14.8Hz', '10.4Hz', '5.5Hz']", '1H', 3.83, 3.83), ('dd', "['8.4Hz', '5.9Hz']", '1H', 3.65, 3.65), ('m', [], '1H', 2... | 18 | 8 | 18 |
10.1002_anie.201102521 | CC1(C)OC[C@H](CCS(c2n(-c3ccccc3)nnn2)(=O)=O)O1 | 2 | 2 | [0.42177391 0.33515626 0.60253419 0.39960938] | [0.1182957 0.41054689 0.88334828 0.59804689] | 13C NMR | 101 MHz | CDCl3 | 153.57, 133.19, 131.66, 129.91, 125.22, 109.95, 73.48, 68.85, 53.11, 27.04, 27.03, 25.46 | null | [(153.57, None, None), (133.19, None, None), (131.66, None, None), (129.91, None, None), (125.22, None, None), (109.95, None, None), (73.48, None, None), (68.85, None, None), (53.11, None, None), (27.04, None, None), (27.03, None, None), (25.46, None, None)] | 14 | 11 | 12 |
10.1002_anie.201102521 | CCOC(=O)C=C/C=C/C[C@@H]1COC(C)(C)O1 | 3 | 3 | [0.40629598 0.11025391 0.61745934 0.15439453] | [0.11719013 0.16503906 0.88224267 0.64609381] | 1H NMR | 400 MHz | CDCl3 | 7.25 (dd, J=15.4, 10.9, 1H), 6.25 (dd, J=15.2, 10.9, 1H), 6.09 (m, 1H), 5.82 (d, J=15.4, 1H), 4.20 (q, J=7.1, 2H), 4.24-4.14 (m, 1H), 4.03 (dd, J=8.1, 6.0, 1H), 3.58 (dd, J=8.1, 6.8, 1H), 2.54-2.37 (m, 2H), 1.42 (s, 3H), 1.35 (s, 3H), 1.29 (t, J=7.1, 3H) | null | [('dd', "['15.4Hz', '10.9Hz']", '1H', 7.25, 7.25), ('dd', "['15.2Hz', '10.9Hz']", '1H', 6.25, 6.25), ('m', [], '1H', 6.09, 6.09), ('d', "['15.4Hz']", '1H', 5.82, 5.82), ('q', "['7.1Hz']", '2H', 4.2, 4.2), ('m', [], '1H', 4.24, 4.14), ('dd', "['8.1Hz', '6.0Hz']", '1H', 4.03, 4.03), ('dd', "['8.1Hz', '6.8Hz']", '1H', 3.5... | 20 | 10 | 20 |
10.1002_anie.201102521 | CCOC(=O)C=C/C=C/C[C@@H]1COC(C)(C)O1 | 3 | 3 | [0.40629598 0.11025391 0.61745934 0.15439453] | [0.11719013 0.16503906 0.88224267 0.64609381] | 13C NMR | 101 MHz | CDCl3 | 167.21, 144.38, 138.44, 131.10, 120.67, 109.39, 74.94, 68.93, 60.43, 37.28, 27.01, 25.72, 14.44 | null | [(167.21, None, None), (144.38, None, None), (138.44, None, None), (131.1, None, None), (120.67, None, None), (109.39, None, None), (74.94, None, None), (68.93, None, None), (60.43, None, None), (37.28, None, None), (27.01, None, None), (25.72, None, None), (14.44, None, None)] | 13 | 12 | 13 |
10.1002_anie.201102521 | CC(C)(C)[Si](C)(C)OCCCO | 10 | 10 | [0.44996589 0.11015625 0.57157829 0.12539063] | [0.1182957 0.13642579 0.88334828 0.32382815] | 1H NMR | 400 MHz | CDCl3 | 3.84 (t, J=5.7, 2H), 3.80 (t, J=5.4, 2H), 2.59 (t, J=5.4, 1H), 1.83-1.73 (m, 2H), 0.90 (s, 9H), 0.08 (s, 6H) | null | [('t', "['5.7Hz']", '2H', 3.84, 3.84), ('t', "['5.4Hz']", '2H', 3.8, 3.8), ('t', "['5.4Hz']", '1H', 2.59, 2.59), ('m', [], '2H', 1.83, 1.73), ('s', [], '9H', 0.9, 0.9), ('s', [], '6H', 0.08, 0.08)] | 22 | 6 | 22 |
10.1002_anie.201102521 | CC(C)(C)[Si](C)(C)OCCCI | 10 | 10 | [0.45328256 0.42890626 0.56881437 0.47109376] | [0.11774292 0.48203127 0.88279547 0.69296881] | 1H NMR | 300 MHz | CDCl3 | 3.66 (t, J=5.7, 2H), 3.28 (t, J=6.7, 2H), 2.04-1.94 (m, 2H), 0.89 (s, 9H), 0.06 (s, 6H) | null | [('t', "['5.7Hz']", '2H', 3.66, 3.66), ('t', "['6.7Hz']", '2H', 3.28, 3.28), ('m', [], '2H', 2.04, 1.94), ('s', [], '9H', 0.89, 0.89), ('s', [], '6H', 0.06, 0.06)] | 21 | 5 | 21 |
10.1002_anie.201102521 | O(CCC[C@@](Cl)(Cl)C=O)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C | 29 | 29 | [0.43780466 0.78554689 0.58595068 0.82656251] | [0.1182957 0.83906254 0.88224267 0.87812504] | 1H NMR | 300 MHz | CDCl3 | 9.25 (s, 1H), 7.68-7.63 (m, 4H), 7.47-7.35 (m, 6H), 3.74 (t, J=6.0, 2H), 2.46-2.36 (m, 2H), 1.93-1.82 (m, 2H), 1.06 (s, 9H) | null | [('s', [], '1H', 9.25, 9.25), ('m', [], '4H', 7.68, 7.63), ('m', [], '6H', 7.47, 7.35), ('t', "['6.0Hz']", '2H', 3.74, 3.74), ('m', [], '2H', 2.46, 2.36), ('m', [], '2H', 1.93, 1.82), ('s', [], '9H', 1.06, 1.06)] | 26 | 8 | 26 |
10.1002_anie.201102521 | CC(C)(C)[Si](OCCCC([C@@H](C#CCOCc1ccccc1)O)(Cl)Cl)(c1ccccc1)c1ccccc1 | 30 | 30 | [0.40297928 0.52734379 0.61967045 0.56953129] | [0.11719013 0.58125004 0.88334828 0.88750003] | 1H NMR | 300 MHz | CDCl3 | 7.68-7.64 (m, 4H), 7.45-7.28 (m, 11H), 4.66 (td, J=1.6, 8.6, 1H), 4.61 (s, 2H), 4.23 (d, J=1.6, 2H), 3.75 (t, J=6.0, 2H), 2.66 (d, J=8.6, 1H), 2.49-2.35 (m, 2H), 2.01-1.92 (m, 2H), 1.05 (s, 9H) | null | [('m', [], '4H', 7.68, 7.64), ('m', [], '11H', 7.45, 7.28), ('td', "['1.6Hz', '8.6Hz']", '1H', 4.66, 4.66), ('s', [], '2H', 4.61, 4.61), ('d', "['1.6Hz']", '2H', 4.23, 4.23), ('t', "['6.0Hz']", '2H', 3.75, 3.75), ('d', "['8.6Hz']", '1H', 2.66, 2.66), ('m', [], '2H', 2.49, 2.35), ('m', [], '2H', 2.01, 1.92), ('s', [], '... | 36 | 14 | 36 |
10.1002_anie.201102521 | CC(C)(C)[Si](OCCCC([C@@H](C#CCOCc1ccccc1)O)(Cl)Cl)(c1ccccc1)c1ccccc1 | 30 | 30 | [0.40297928 0.52734379 0.61967045 0.56953129] | [0.11719013 0.58125004 0.88334828 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 137.13, 135.54, 133.63, 129.66, 128.46, 128.20, 127.95, 127.66, 95.81, 83.58, 82.18, 71.84, 71.66, 62.84, 57.06, 39.92, 28.01, 26.82, 19.19 | null | [(137.13, None, None), (135.54, None, None), (133.63, None, None), (129.66, None, None), (128.46, None, None), (128.2, None, None), (127.95, None, None), (127.66, None, None), (95.81, None, None), (83.58, None, None), (82.18, None, None), (71.84, None, None), (71.66, None, None), (62.84, None, None), (57.06, None, None... | 31 | 19 | 19 |
10.1002_anie.201102521 | CC(C)(C)[Si](OCCCC([C@@H](/C=C/COCc1ccccc1)O)(Cl)Cl)(c1ccccc1)c1ccccc1 | 31 | 31 | [0.40408484 0.33027344 0.61967045 0.37246095] | [0.1182957 0.38457034 0.88224267 0.55156253] | 1H NMR | 400 MHz | CDCl3 | 7.67-7.64 (m, 4H), 7.45-7.27 (m, 11H), 6.08-5.97 (m, 2H), 4.53 (s, 2H), 4.39 (m, 1H), 4.08 (dd, J=0.7, 4.1, 2H), 3.73 (t, J=6.1, 2H), 2.43 (d, J=6.6, 1H), 2.34-2.28 (m, 2H), 2.00-1.92 (m, 2H), 1.05 (s, 9H) | null | [('m', [], '4H', 7.67, 7.64), ('m', [], '11H', 7.45, 7.27), ('m', [], '2H', 6.08, 5.97), ('s', [], '2H', 4.53, 4.53), ('m', [], '1H', 4.39, 4.39), ('dd', "['0.7Hz', '4.1Hz']", '2H', 4.08, 4.08), ('t', "['6.1Hz']", '2H', 3.73, 3.73), ('d', "['6.6Hz']", '1H', 2.43, 2.43), ('m', [], '2H', 2.34, 2.28), ('m', [], '2H', 2.0,... | 38 | 16 | 38 |
10.1002_adsc.202100596 | O=C1CCC[C@@H](c2ccccc2)N1c1ccccn1 | 4 | 4 | [0.54679634 0.36660158 0.64621384 0.43515627] | [0.14802163 0.67812501 0.85057205 0.80390629] | 1H NMR | 400 MHz | CDCl3 | 8.40-8.24 (m, 1H), 7.54 (tdd, J = 7.9, 6.4, 1.5 Hz, 2H), 7.26-7.04 (m, 5H), 6.95 (ddd, J = 6.6, 4.9, 1.9 Hz, 1H), 5.88 (t, J = 5.2 Hz, 1H), 2.83-2.53 (m, 2H), 2.39-2.27 (m, 1H), 2.10-1.96 (m, 1H), 1.93-1.69 (m, 2H) | null | [('m', [], '1H', 8.4, 8.24), ('tdd', ['7.9Hz', '6.4Hz', '1.5Hz'], '2H', 7.54, 7.54), ('m', [], '5H', 7.26, 7.04), ('ddd', ['6.6Hz', '4.9Hz', '1.9Hz'], '1H', 6.95, 6.95), ('t', ['5.2Hz'], '1H', 5.88, 5.88), ('m', [], '2H', 2.83, 2.53), ('m', [], '1H', 2.39, 2.27), ('m', [], '1H', 2.1, 1.96), ('m', [], '2H', 1.93, 1.69)] | 16 | 11 | 16 |
10.1002_adsc.202100596 | O=C1CCC[C@@H](c2ccccc2)N1c1ccccn1 | 4 | 4 | [0.54679634 0.36660158 0.64621384 0.43515627] | [0.14802163 0.67812501 0.85057205 0.80390629] | 13C NMR | 101 MHz | CDCl3 | 171.3, 153.5, 148.1, 141.7, 136.9, 128.4, 127.1, 126.6, 123.2, 121.2, 60.7, 33.1, 31.8, 17.4 | null | [(171.3, None, None), (153.5, None, None), (148.1, None, None), (141.7, None, None), (136.9, None, None), (128.4, None, None), (127.1, None, None), (126.6, None, None), (123.2, None, None), (121.2, None, None), (60.7, None, None), (33.1, None, None), (31.8, None, None), (17.4, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccccc2)[nH]1 | 5 | 5 | [0.55894735 0.09785157 0.66278343 0.14570313] | [0.1502309 0.51171879 0.85057205 0.60078129] | 1H NMR | 400 MHz | CDCl3 | 10.76 (s, 1H), 7.70-7.59 (m, 2H), 7.58-7.40 (m, 4H), 6.55 (dd, J = 9.2, 1.0 Hz, 1H), 6.48 (dd, J = 7.0, 1.1 Hz, 1H) | null | [('s', [], '1H', 10.76, 10.76), ('m', [], '2H', 7.7, 7.59), ('m', [], '4H', 7.58, 7.4), ('dd', ['9.2Hz', '1.0Hz'], '1H', 6.55, 6.55), ('dd', ['7.0Hz', '1.1Hz'], '1H', 6.48, 6.48)] | 9 | 7 | 9 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccccc2)[nH]1 | 5 | 5 | [0.55894735 0.09785157 0.66278343 0.14570313] | [0.1502309 0.51171879 0.85057205 0.60078129] | 13C NMR | 101 MHz | CDCl3 | 164.4, 146.4, 141.5, 133.5, 130.2, 129.3, 126.2, 118.9, 104.6 | null | [(164.4, None, None), (146.4, None, None), (141.5, None, None), (133.5, None, None), (130.2, None, None), (129.3, None, None), (126.2, None, None), (118.9, None, None), (104.6, None, None)] | 11 | 9 | 9 |
10.1002_adsc.202100596 | c1(C(=O)OC(c2ccccc2)=O)ccccc1 | 7 | 7 | [0.53961617 0.48046879 0.62798729 0.50859378] | [0.14912627 0.54375003 0.85057205 0.76093754] | 1H NMR | 600 MHz | CDCl3 | 8.16 (dd, J = 8.2, 1.5 Hz, 4H), 7.72-7.65 (m, 2H), 7.53 (t, J = 7.8 Hz, 4H) | null | [('dd', ['8.2Hz', '1.5Hz'], '4H', 8.16, 8.16), ('m', [], '2H', 7.72, 7.65), ('t', ['7.8Hz'], '4H', 7.53, 7.53)] | 10 | 3 | 10 |
10.1002_adsc.202100596 | c1(C(=O)OC(c2ccccc2)=O)ccccc1 | 7 | 7 | [0.53961617 0.48046879 0.62798729 0.50859378] | [0.14912627 0.54375003 0.85057205 0.76093754] | 13C NMR | 151 MHz | CDCl3 | 162.4, 134.6, 130.6, 128.9, 128.9 | null | [(162.4, None, None), (134.6, None, None), (130.6, None, None), (128.9, None, None), (128.9, None, None)] | 14 | 5 | 5 |
10.1002_adsc.202100596 | c1(-c2cccc(=O)n2-c2ncccn2)ccccc1 | 9 | 9 | [0.15133554 0.15 0.23142187 0.21621095] | [0.14967859 0.12773439 0.60147594 0.14277344] | 1H NMR | 400 MHz | CDCl3 | 8.68 (dd, J = 4.8, 1.3 Hz, 2H), 7.47 (dd, J = 9.3, 6.8 Hz, 1H), 7.25-7.09 (m, 6H), 6.67 (d, J = 9.4 Hz, 1H), 6.25 (d, J = 6.8 Hz, 1H) | null | [('dd', ['4.8Hz', '1.3Hz'], '2H', 8.68, 8.68), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.47, 7.47), ('m', [], '6H', 7.25, 7.09), ('d', ['9.4Hz'], '1H', 6.67, 6.67), ('d', ['6.8Hz'], '1H', 6.25, 6.25)] | 11 | 8 | 11 |
10.1002_adsc.202100596 | c1(-c2cccc(=O)n2-c2ncccn2)ccccc1 | 9 | 9 | [0.15133554 0.15 0.23142187 0.21621095] | [0.14967859 0.12773439 0.60147594 0.14277344] | 13C NMR | 101 MHz | CDCl3 | 163.2, 158.9, 158.8, 148.3, 140.2, 134.7, 128.7, 128.6, 128.1, 120.3, 120.3, 107.4 | null | [(163.2, None, None), (158.9, None, None), (158.8, None, None), (148.3, None, None), (140.2, None, None), (134.7, None, None), (128.7, None, None), (128.6, None, None), (128.1, None, None), (120.3, None, None), (120.3, None, None), (107.4, None, None)] | 15 | 12 | 12 |
10.1002_adsc.202100596 | c1(-c2cccc(=O)n2-c2ccccn2)ccccc1 | 9 | 9 | [0.1509213 0.33476565 0.23183612 0.4011719 ] | [0.14802163 0.3308594 0.85167668 0.49335942] | 1H NMR | 400 MHz | CDCl3 | 8.46-8.35 (m, 1H), 7.66 (td, J = 7.7, 1.8 Hz, 1H), 7.50-7.41 (m, 1H), 7.23 (dt, J = 7.9, 1.0 Hz, 1H), 7.14 (tdd, J = 8.0, 6.2, 4.3 Hz, 6H), 6.67 (dd, J = 9.3, 1.2 Hz, 1H), 6.25 (dd, J = 6.9, 1.2 Hz, 1H) | null | [('m', [], '1H', 8.46, 8.35), ('td', ['7.7Hz', '1.8Hz'], '1H', 7.66, 7.66), ('m', [], '1H', 7.5, 7.41), ('dt', ['7.9Hz', '1.0Hz'], '1H', 7.23, 7.23), ('tdd', ['8.0Hz', '6.2Hz', '4.3Hz'], '6H', 7.14, 7.14), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.67, 6.67), ('dd', ['6.9Hz', '1.2Hz'], '1H', 6.25, 6.25)] | 12 | 10 | 12 |
10.1002_adsc.202100596 | c1(-c2cccc(=O)n2-c2ccccn2)ccccc1 | 9 | 9 | [0.1509213 0.33476565 0.23183612 0.4011719 ] | [0.14802163 0.3308594 0.85167668 0.49335942] | 13C NMR | 101 MHz | CDCl3 | 163.3, 151.9, 149.1, 149.0, 139.9, 137.8, 135.2, 128.7, 128.4, 127.9, 124.5, 123.3, 120.2, 107.8 | null | [(163.3, None, None), (151.9, None, None), (149.1, None, None), (149.0, None, None), (139.9, None, None), (137.8, None, None), (135.2, None, None), (128.7, None, None), (128.4, None, None), (127.9, None, None), (124.5, None, None), (123.3, None, None), (120.2, None, None), (107.8, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | c1(-c2ccc(C)c(=O)n2-c2ccccn2)ccccc1 | 9 | 9 | [0.15382098 0.53984378 0.2416398 0.60781255] | [0.14912627 0.53515629 0.85057205 0.69531257] | 1H NMR | 400 MHz | CDCl3 | 8.41 (dd, J = 5.0, 1.8 Hz, 1H), 7.64 (td, J = 7.7, 1.9 Hz, 1H), 7.33 (dd, J = 6.9, 1.3 Hz, 1H), 7.21 (d, J = 7.9 Hz, 1H), 7.17-7.07 (m, 6H), 6.19 (d, J = 6.9 Hz, 1H), 2.21 (d, J = 1.0 Hz, 3H) | null | [('dd', ['5.0Hz', '1.8Hz'], '1H', 8.41, 8.41), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.64, 7.64), ('dd', ['6.9Hz', '1.3Hz'], '1H', 7.33, 7.33), ('d', ['7.9Hz'], '1H', 7.21, 7.21), ('m', [], '6H', 7.17, 7.07), ('d', ['6.9Hz'], '1H', 6.19, 6.19), ('d', ['1.0Hz'], '3H', 2.21, 2.21)] | 14 | 10 | 14 |
10.1002_adsc.202100596 | c1(-c2ccc(C)c(=O)n2-c2ccccn2)ccccc1 | 9 | 9 | [0.15382098 0.53984378 0.2416398 0.60781255] | [0.14912627 0.53515629 0.85057205 0.69531257] | 13C NMR | 101 MHz | CDCl3 | 163.6, 152.4, 149.1, 146.2, 137.6, 137.0, 135.5, 129.2, 128.9, 128.1, 127.9, 124.5, 123.1, 107.4, 17.1 | null | [(163.6, None, None), (152.4, None, None), (149.1, None, None), (146.2, None, None), (137.6, None, None), (137.0, None, None), (135.5, None, None), (129.2, None, None), (128.9, None, None), (128.1, None, None), (127.9, None, None), (124.5, None, None), (123.1, None, None), (107.4, None, None), (17.1, None, None)] | 17 | 15 | 15 |
10.1002_adsc.202100596 | c1ccc(COc2ccc(-c3ccccc3)n(-c3ccccn3)c2=O)cc1 | 9 | 9 | [0.1529925 0.74375006 0.24799145 0.81250007] | [0.14636467 0.73828132 0.85057205 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 8.35 (dd, J = 5.1, 1.8 Hz, 1H), 7.63 (td, J = 7.7, 1.9 Hz, 1H), 7.45 (d, J = 7.1 Hz, 2H), 7.37-7.31 (m, 2H), 7.32-7.21 (m, 2H), 7.15-6.97 (m, 6H), 6.77 (d, J = 7.6 Hz, 1H), 6.09 (d, J = 7.6 Hz, 1H), 5.19 (s, 2H) | null | [('dd', ['5.1Hz', '1.8Hz'], '1H', 8.35, 8.35), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.63, 7.63), ('d', ['7.1Hz'], '2H', 7.45, 7.45), ('m', [], '2H', 7.37, 7.31), ('m', [], '2H', 7.32, 7.21), ('m', [], '6H', 7.15, 6.97), ('d', ['7.6Hz'], '1H', 6.77, 6.77), ('d', ['7.6Hz'], '1H', 6.09, 6.09), ('s', [], '2H', 5.19, 5.19)] | 18 | 13 | 18 |
10.1002_adsc.202100596 | c1ccc(COc2ccc(-c3ccccc3)n(-c3ccccn3)c2=O)cc1 | 9 | 9 | [0.1529925 0.74375006 0.24799145 0.81250007] | [0.14636467 0.73828132 0.85057205 0.90156254] | 13C NMR | 101 MHz | CDCl3 | 158.9, 152.0, 149.0, 148.1, 140.7, 137.7, 136.5, 135.4, 128.9, 128.6, 127.9, 127.9, 127.9, 127.3, 124.6, 123.3, 116.8, 106.6, 71.0 | null | [(158.9, None, None), (152.0, None, None), (149.0, None, None), (148.1, None, None), (140.7, None, None), (137.7, None, None), (136.5, None, None), (135.4, None, None), (128.9, None, None), (128.6, None, None), (127.9, None, None), (127.9, None, None), (127.9, None, None), (127.3, None, None), (124.6, None, None), (123... | 23 | 19 | 19 |
10.1002_adsc.202100596 | c1(-c2ccc(F)c(=O)n2-c2ccccn2)ccccc1 | 10 | 10 | [0.15326867 0.1131836 0.23307884 0.18154298] | [0.1502309 0.10937501 0.85112439 0.27070313] | 1H NMR | 400 MHz | CDCl3 | 8.38 (dd, J = 5.0, 1.8 Hz, 1H), 7.67 (td, J = 7.7, 1.9 Hz, 1H), 7.25-7.04 (m, 8H), 6.16 (dd, J = 7.7, 4.4 Hz, 1H) | null | [('dd', ['5.0Hz', '1.8Hz'], '1H', 8.38, 8.38), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.67, 7.67), ('m', [], '8H', 7.25, 7.04), ('dd', ['7.7Hz', '4.4Hz'], '1H', 6.16, 6.16)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | c1(-c2ccc(Cl)c(=O)n2-c2ccccn2)ccccc1 | 10 | 10 | [0.15105939 0.3203125 0.23694506 0.38906251] | [0.1502309 0.31289064 0.85057205 0.45664065] | 1H NMR | 400 MHz | CDCl3 | 8.37 (dd, J = 5.0, 1.8 Hz, 1H), 7.73-7.59 (m, 2H), 7.23 (dd, J = 8.0, 1.0 Hz, 1H), 7.20-7.06 (m, 6H), 6.22 (d, J = 7.5 Hz, 1H) | null | [('dd', ['5.0Hz', '1.8Hz'], '1H', 8.37, 8.37), ('m', [], '2H', 7.73, 7.59), ('dd', ['8.0Hz', '1.0Hz'], '1H', 7.23, 7.23), ('m', [], '6H', 7.2, 7.06), ('d', ['7.5Hz'], '1H', 6.22, 6.22)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | c1(-c2ccc(Cl)c(=O)n2-c2ccccn2)ccccc1 | 10 | 10 | [0.15105939 0.3203125 0.23694506 0.38906251] | [0.1502309 0.31289064 0.85057205 0.45664065] | 13C NMR | 101 MHz | CDCl3 | 159.4, 151.7, 149.1, 147.9, 137.9, 137.9, 134.6, 128.8, 128.7, 128.1, 125.6, 124.3, 123.7, 107.1 | null | [(159.4, None, None), (151.7, None, None), (149.1, None, None), (147.9, None, None), (137.9, None, None), (137.9, None, None), (134.6, None, None), (128.8, None, None), (128.7, None, None), (128.1, None, None), (125.6, None, None), (124.3, None, None), (123.7, None, None), (107.1, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | c1(-c2ccc(Br)c(=O)n2-c2ccccn2)ccccc1 | 10 | 10 | [0.15188787 0.50195316 0.23694506 0.57070314] | [0.17618992 0.49765627 0.85057205 0.64218756] | 1H NMR | 400 MHz | CDCl3 | 8.36 (ddd, J = 4.8, 1.9, 0.8 Hz, 1H), 7.85 (d, J = 7.5 Hz, 1H), 7.65 (td, J = 7.7, 1.9 Hz, 1H), 7.23 (dt, J = 8.0, 1.0 Hz, 1H), 7.19-7.07 m, 6H), 6.16 (d, J = 7.5 Hz, 1H) | null | [('ddd', ['4.8Hz', '1.9Hz', '0.8Hz'], '1H', 8.36, 8.36), ('d', ['7.5Hz'], '1H', 7.85, 7.85), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.65, 7.65), ('dt', ['8.0Hz', '1.0Hz'], '1H', 7.23, 7.23), ('d', ['7.5Hz'], '1H', 6.16, 6.16)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | c1(-c2ccc(Br)c(=O)n2-c2ccccn2)ccccc1 | 10 | 10 | [0.15188787 0.50195316 0.23694506 0.57070314] | [0.17618992 0.49765627 0.85057205 0.64218756] | 13C NMR | 101 MHz | CDCl3 | 159.4, 151.8, 9.1, 148.8, 141.8, 137.9, 134.6, 128.7, 128.1, 124.3, 123.6, 115.7, 115.5, 107.7 | null | [(159.4, None, None), (151.8, None, None), (9.1, None, None), (148.8, None, None), (141.8, None, None), (137.9, None, None), (134.6, None, None), (128.7, None, None), (128.1, None, None), (124.3, None, None), (123.6, None, None), (115.7, None, None), (115.5, None, None), (107.7, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | c1(-c2ccc(C(F)(F)F)c(=O)n2-c2ccccn2)ccccc1 | 10 | 10 | [0.15382098 0.68828128 0.2444014 0.75703129] | [0.1474693 0.68359382 0.85057205 0.84453128] | 1H NMR | 400 MHz | CDCl3 | 8.44-8.33 (m, 1H), 7.91-7.83 (m, 1H), 7.68 (td, J = 7.7, 1.9 Hz, 1H), 7.29-7.24 (m, 1H), 7.24-7.10 (m, 6H), 6.33 (d, J = 7.3 Hz, 1H) | null | [('m', [], '1H', 8.44, 8.33), ('m', [], '1H', 7.91, 7.83), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.68, 7.68), ('m', [], '1H', 7.29, 7.24), ('m', [], '6H', 7.24, 7.1), ('d', ['7.3Hz'], '1H', 6.33, 6.33)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | c1(-c2cc(C)cc(=O)n2-c2ccccn2)ccccc1 | 11 | 11 | [0.15382098 0.11425782 0.23252652 0.19589844] | [0.1502309 0.10898438 0.85057205 0.27050783] | 1H NMR | 600 MHz | CDCl3 | 8.35 (ddd, J = 4.9, 1.9, 0.8 Hz, 1H), 7.62 (td, J = 7.7, 1.9 Hz, 1H), 7.22 (dt, J = 7.9, 1.0 Hz, 1H), 7.18-7.07 (m, 6H), 6.46 (dq, J = 2.2, 1.1 Hz, 1H), 6.10 (d, J = 1.7 Hz, 1H), 2.24 (d, J = 1.1 Hz, 3H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.8Hz'], '1H', 8.35, 8.35), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.62, 7.62), ('dt', ['7.9Hz', '1.0Hz'], '1H', 7.22, 7.22), ('m', [], '6H', 7.18, 7.07), ('dq', ['2.2Hz', '1.1Hz'], '1H', 6.46, 6.46), ('d', ['1.7Hz'], '1H', 6.1, 6.1), ('d', ['1.1Hz'], '3H', 2.24, 2.24)] | 14 | 10 | 14 |
10.1002_adsc.202100596 | c1(-c2cc(C)cc(=O)n2-c2ccccn2)ccccc1 | 11 | 11 | [0.15382098 0.11425782 0.23252652 0.19589844] | [0.1502309 0.10898438 0.85057205 0.27050783] | 13C NMR | 151 MHz | CDCl3 | 163.3, 152.0, 151.4, 149.0, 147.7, 137.6, 135.3, 128.7, 128.3, 127.9, 124.6, 123.1, 118.4, 110.5, 21.5 | null | [(163.3, None, None), (152.0, None, None), (151.4, None, None), (149.0, None, None), (147.7, None, None), (137.6, None, None), (135.3, None, None), (128.7, None, None), (128.3, None, None), (127.9, None, None), (124.6, None, None), (123.1, None, None), (118.4, None, None), (110.5, None, None), (21.5, None, None)] | 17 | 15 | 15 |
10.1002_adsc.202100596 | c1ccc(COc2cc(-c3ccccc3)n(-c3ccccn3)c(=O)c2)cc1 | 11 | 11 | [0.1536829 0.31738281 0.23294075 0.3998047 ] | [0.1502309 0.31328128 0.85057205 0.47578129] | 1H NMR | 600 MHz | CDCl3 | 8.36 (dd, J = 5.0, 1.9 Hz, 1H), 7.63 (td, J = 7.7, 1.9 Hz, 1H), 7.45-7.38 (m, 4H), 7.38-7.33 (m, 1H), 7.23 (d, J = 7.9 Hz, 1H), 7.18-7.09 (m, 6H), 6.09 (t, J = 2.1 Hz, 2H), 5.08 (s, 2H) | null | [('dd', ['5.0Hz', '1.9Hz'], '1H', 8.36, 8.36), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.63, 7.63), ('m', [], '4H', 7.45, 7.38), ('m', [], '1H', 7.38, 7.33), ('d', ['7.9Hz'], '1H', 7.23, 7.23), ('m', [], '6H', 7.18, 7.09), ('t', ['2.1Hz'], '2H', 6.09, 6.09), ('s', [], '2H', 5.08, 5.08)] | 18 | 13 | 18 |
10.1002_adsc.202100596 | c1ccc(COc2cc(-c3ccccc3)n(-c3ccccn3)c(=O)c2)cc1 | 11 | 11 | [0.1536829 0.31738281 0.23294075 0.3998047 ] | [0.1502309 0.31328128 0.85057205 0.47578129] | 13C NMR | 151 MHz | CDCl3 | 167.1, 164.9, 151.9, 149.1, 149.0, 137.7, 135.3, 135.1, 128.8, 128.7, 128.5, 128.5, 128.0, 127.7, 124.9, 123.2, 103.3, 97.2, 70.3 | null | [(167.1, None, None), (164.9, None, None), (151.9, None, None), (149.1, None, None), (149.0, None, None), (137.7, None, None), (135.3, None, None), (135.1, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (128.5, None, None), (128.0, None, None), (127.7, None, None), (124.9, None, None), (123... | 23 | 19 | 19 |
10.1002_adsc.202100596 | c1ccc(-c2cc(-c3ccccc3)n(-c3ccccn3)c(=O)c2)cc1 | 11 | 11 | [0.15340674 0.52109377 0.23266458 0.60234378] | [0.1474693 0.51640628 0.85001971 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 8.42 (ddd, J = 5.0, 1.9, 0.8 Hz, 1H), 7.73-7.62 (m, 3H), 7.51-7.43 (m, 3H), 7.31 (dt, J = 8.0, 1.0 Hz, 1H), 7.24-7.13 (m, 6H), 6.92 (d, J = 1.9 Hz, 1H), 6.56 (d, J = 1.9 Hz, 1H) | null | [('ddd', ['5.0Hz', '1.9Hz', '0.8Hz'], '1H', 8.42, 8.42), ('m', [], '3H', 7.73, 7.62), ('m', [], '3H', 7.51, 7.43), ('dt', ['8.0Hz', '1.0Hz'], '1H', 7.31, 7.31), ('m', [], '6H', 7.24, 7.13), ('d', ['1.9Hz'], '1H', 6.92, 6.92), ('d', ['1.9Hz'], '1H', 6.56, 6.56)] | 16 | 12 | 16 |
10.1002_adsc.202100596 | c1ccc(-c2cc(-c3ccccc3)n(-c3ccccn3)c(=O)c2)cc1 | 11 | 11 | [0.15340674 0.52109377 0.23266458 0.60234378] | [0.1474693 0.51640628 0.85001971 0.67734381] | 13C NMR | 101 MHz | CDCl3 | 163.6, 152.0, 151.9, 149.2, 148.8, 137.8, 137.5, 135.4, 129.6, 129.0, 128.8, 128.5, 128.0, 126.9, 124.6, 123.3, 116.4, 107.8 | null | [(163.6, None, None), (152.0, None, None), (151.9, None, None), (149.2, None, None), (148.8, None, None), (137.8, None, None), (137.5, None, None), (135.4, None, None), (129.6, None, None), (129.0, None, None), (128.8, None, None), (128.5, None, None), (128.0, None, None), (126.9, None, None), (124.6, None, None), (123... | 22 | 18 | 18 |
10.1002_adsc.202100596 | c1(-c2cc(Cl)cc(=O)n2-c2ccccn2)ccccc1 | 11 | 11 | [0.15340674 0.72578129 0.23266458 0.80703126] | [0.14912627 0.71953128 0.85167668 0.86484381] | 1H NMR | 400 MHz | CDCl3 | 8.38 (ddd, J = 4.9, 2.0, 0.8 Hz, 1H), 7.66 (td, J = 7.7, 1.9 Hz, 1H), 7.23-7.09 (m, 7H), 6.71 (d, J = 2.2 Hz, 1H), 6.29 (d, J = 2.1 Hz, 1H) | null | [('ddd', ['4.9Hz', '2.0Hz', '0.8Hz'], '1H', 8.38, 8.38), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.66, 7.66), ('m', [], '7H', 7.23, 7.09), ('d', ['2.2Hz'], '1H', 6.71, 6.71), ('d', ['2.1Hz'], '1H', 6.29, 6.29)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | c1(-c2cc(Cl)cc(=O)n2-c2ccccn2)ccccc1 | 11 | 11 | [0.15340674 0.72578129 0.23266458 0.80703126] | [0.14912627 0.71953128 0.85167668 0.86484381] | 13C NMR | 101 MHz | CDCl3 | 162.3, 151.3, 149.4, 149.2, 147.2, 137.9, 134.1, 129.0, 128.7, 128.1, 124.4, 123.6, 118.4, 109.5 | null | [(162.3, None, None), (151.3, None, None), (149.4, None, None), (149.2, None, None), (147.2, None, None), (137.9, None, None), (134.1, None, None), (129.0, None, None), (128.7, None, None), (128.1, None, None), (124.4, None, None), (123.6, None, None), (118.4, None, None), (109.5, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | c1(-c2cc(Br)cc(=O)n2-c2ccccn2)ccccc1 | 12 | 12 | [0.15382098 0.1147461 0.23252652 0.1959961 ] | [0.14967859 0.10898438 0.85167668 0.25390627] | 1H NMR | 400 MHz | CDCl3 | 8.38 (ddd, J = 4.9, 2.0, 0.9 Hz, 1H), 7.65 (td, J = 7.7, 1.9 Hz, 1H), 7.24-7.06 (m, 7H), 6.92 (d, J = 2.1 Hz, 1H), 6.43 (d, J = 2.0 Hz, 1H) | null | [('ddd', ['4.9Hz', '2.0Hz', '0.9Hz'], '1H', 8.38, 8.38), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.65, 7.65), ('m', [], '7H', 7.24, 7.06), ('d', ['2.1Hz'], '1H', 6.92, 6.92), ('d', ['2.0Hz'], '1H', 6.43, 6.43)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | c1(-c2cc(Br)cc(=O)n2-c2ccccn2)ccccc1 | 12 | 12 | [0.15382098 0.1147461 0.23252652 0.1959961 ] | [0.14967859 0.10898438 0.85167668 0.25390627] | 13C NMR | 101 MHz | CDCl3 | 162.0, 151.3, 149.2, 149.0, 137.9, 136.4, 133.9, 129.0, 128.7, 128.1, 124.4, 123.6, 122.0, 112.0 | null | [(162.0, None, None), (151.3, None, None), (149.2, None, None), (149.0, None, None), (137.9, None, None), (136.4, None, None), (133.9, None, None), (129.0, None, None), (128.7, None, None), (128.1, None, None), (124.4, None, None), (123.6, None, None), (122.0, None, None), (112.0, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | Cc1ccc(=O)n(-c2ccccn2)c1-c1ccccc1 | 12 | 12 | [0.15354483 0.29863282 0.23307884 0.36738282] | [0.14857395 0.29414063 0.85057205 0.43828128] | 1H NMR | 400 MHz | CDCl3 | 8.35 (ddd, J = 5.0, 1.9, 0.8 Hz, 1H), 7.57 (td, J = 7.7, 1.9 Hz, 1H), 7.38 (d, J = 9.4 Hz, 1H), 7.20-7.01 (m, 7H), 6.66 (d, J = 9.4 Hz, 1H), 1.87 (s, 3H) | null | [('ddd', ['5.0Hz', '1.9Hz', '0.8Hz'], '1H', 8.35, 8.35), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.57, 7.57), ('d', ['9.4Hz'], '1H', 7.38, 7.38), ('m', [], '7H', 7.2, 7.01), ('d', ['9.4Hz'], '1H', 6.66, 6.66), ('s', [], '3H', 1.87, 1.87)] | 14 | 10 | 14 |
10.1002_adsc.202100596 | Cc1ccc(=O)n(-c2ccccn2)c1-c1ccccc1 | 12 | 12 | [0.15354483 0.29863282 0.23307884 0.36738282] | [0.14857395 0.29414063 0.85057205 0.43828128] | 13C NMR | 101 MHz | CDCl3 | 162.6, 152.4, 149.1, 145.1, 143.7, 137.7, 133.9, 129.1, 128.2, 127.9, 124.5, 123.0, 120.4, 113.5, 17.5 | null | [(162.6, None, None), (152.4, None, None), (149.1, None, None), (145.1, None, None), (143.7, None, None), (137.7, None, None), (133.9, None, None), (129.1, None, None), (128.2, None, None), (127.9, None, None), (124.5, None, None), (123.0, None, None), (120.4, None, None), (113.5, None, None), (17.5, None, None)] | 17 | 15 | 15 |
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