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_anie.201604658 | [N-]=[N+]=NCC(c1ccc([N+](=O)[O-])cc1)=O | 6 | 6 | [0.42528602 0.15097658 0.57109837 0.20800783] | [0.11377782 0.21953126 0.88150191 0.44843751] | 1H NMR | 400 MHz | CDCl3 | 4.61 (s, 2H, c-H), 8.09 (d, 3J = 8.0 Hz, 2H, b-H), 8.36 (d, 3J = 8.0 Hz, 2H, a-H) | null | [('s', [], '2H', 4.61, 4.61), ('d', ['8.0Hz'], '2H', 8.09, 8.09), ('d', ['8.0Hz'], '2H', 8.36, 8.36)] | 6 | 3 | 6 |
10.1002_anie.201604658 | [N-]=[N+]=NCC(c1ccc([N+](=O)[O-])cc1)=O | 6 | 6 | [0.42528602 0.15097658 0.57109837 0.20800783] | [0.11377782 0.21953126 0.88150191 0.44843751] | 13C NMR | 100 MHz | CDCl3 | 55.2, 124.1, 129.1, 138.6, 150.8, 192.0 | null | [(55.2, None, None), (124.1, None, None), (129.1, None, None), (138.6, None, None), (150.8, None, None), (192.0, None, None)] | 8 | 6 | 6 |
10.1002_anie.201604658 | [N+](c1ccc(C(=O)Cn2cc(-c3ccccc3)nn2)cc1)(=O)[O-] | 6 | 6 | [0.38386206 0.50546877 0.61086536 0.56718753] | [0.11377782 0.58437501 0.88150191 0.86093756] | 1H NMR | 400 MHz | CDCl3 | 5.94 (s, 2H, c-H), 7.34-7.38 (m, 1H, g-H), 7.43-7.47 (m, 2H, f-H), 7.85-7.88 (m, 2H, e-H), 7.94 (s, 1H, d-H), 8.21 (d, 3J = 8.0 Hz, 2H, b-H), 8.40 (d, 3J = 8.0 Hz, 2H, a-H) | null | [('s', [], '2H', 5.94, 5.94), ('m', [], '1H', 7.38, 7.34), ('m', [], '2H', 7.47, 7.43), ('m', [], '2H', 7.88, 7.85), ('s', [], '1H', 7.94, 7.94), ('d', ['8.0Hz'], '2H', 8.21, 8.21), ('d', ['8.0Hz'], '2H', 8.4, 8.4)] | 12 | 7 | 12 |
10.1002_anie.201604658 | [N+](c1ccc(C(=O)Cn2cc(-c3ccccc3)nn2)cc1)(=O)[O-] | 6 | 6 | [0.38386206 0.50546877 0.61086536 0.56718753] | [0.11377782 0.58437501 0.88150191 0.86093756] | 13C NMR | 100 MHz | CDCl3 | 55.7, 121.2, 124.4, 125.8, 128.4, 128.9, 129.4, 130.2, 138.2, 148.5, 151.2, 189.2 | null | [(55.7, None, None), (121.2, None, None), (124.4, None, None), (125.8, None, None), (128.4, None, None), (128.9, None, None), (129.4, None, None), (130.2, None, None), (138.2, None, None), (148.5, None, None), (151.2, None, None), (189.2, None, None)] | 16 | 12 | 12 |
10.1002_anie.201604658 | [N+](c1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1)(=O)[O-] | 7 | 7 | [0.36453088 0.17714845 0.63074889 0.24433594] | [0.11322549 0.28203126 0.88315893 0.55859379] | 1H NMR | 400 MHz | CDCl3 | 3.87 (s, 3H, g-H), 6.96 (d, 3J = 8.0 Hz, 2H, f-H), 7.36 (d, 3J = 15.6 Hz, 1H, d-H), 7.62 (d, 3J = 8.0 Hz, 2H, e-H), 7.82 (d, 3J = 15.6 Hz, 1H, c-H), 8.13 (d, 3J = 8.0 Hz, 2H, b-H), 8.34 (d, 3J = 8.0 Hz, 2H, a-H) | null | [('s', [], '3H', 3.87, 3.87), ('d', ['8.0Hz'], '2H', 6.96, 6.96), ('d', ['15.6Hz'], '1H', 7.36, 7.36), ('d', ['8.0Hz'], '2H', 7.62, 7.62), ('d', ['15.6Hz'], '1H', 7.82, 7.82), ('d', ['8.0Hz'], '2H', 8.13, 8.13), ('d', ['8.0Hz'], '2H', 8.34, 8.34)] | 13 | 7 | 13 |
10.1002_anie.201604658 | [N+](c1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1)(=O)[O-] | 7 | 7 | [0.36453088 0.17714845 0.63074889 0.24433594] | [0.11322549 0.28203126 0.88315893 0.55859379] | 13C NMR | 100 MHz | CDCl3 | 55.5, 114.6, 118.9, 123.8, 127.0, 129.3, 130.6, 143.4, 146.7, 149.9, 162.3, 189.0 | null | [(55.5, None, None), (114.6, None, None), (118.9, None, None), (123.8, None, None), (127.0, None, None), (129.3, None, None), (130.6, None, None), (143.4, None, None), (146.7, None, None), (149.9, None, None), (162.3, None, None), (189.0, None, None)] | 16 | 12 | 12 |
10.1021_acscatal.7b02508 | C=CCC1(CN)CCN(C)CC1 | 15 | 15 | [0.56494489 0.09013672 0.70203524 0.1288086 ] | [0.08512868 0.16777345 0.91430418 0.29628908] | 1H NMR | 600 MHz | CDCl3 | 5.83-5.79 (m, 1H), 5.10-5.08 (m, 2H), 2.58 (s, 2H), 2.42-2.37 (m, 4H), 2.30 (s, 3H), 2.13 (m, 2H), 1.51 (m, 4H), 1.28 (m, 2H) | null | [('m', [], '1H', 5.83, 5.79), ('m', [], '2H', 5.1, 5.08), ('s', [], '2H', 2.58, 2.58), ('m', [], '4H', 2.42, 2.37), ('s', [], '3H', 2.3, 2.3), ('m', [], '2H', 2.13, 2.13), ('m', [], '4H', 1.51, 1.51), ('m', [], '2H', 1.28, 1.28)] | 20 | 8 | 20 |
10.1021_acscatal.7b02508 | c1ccc(CNCC2(CC=C)CCN(C)CC2)cc1 | 16 | 16 | [0.57268384 0.08945313 0.71861875 0.13164064] | [0.08512868 0.16777345 0.9170681 0.29628908] | 1H NMR | 600 MHz | CDCl3 | 7.35-7.32 (m, 4H), 7.24 (m, 1H), 5.81-5.74 (m, 1H), 5.06-5.03 (m, 2H), 3.79 (s, 2H), 2.44 (s, 2H), 2.33 (s, 4H), 2.25 (s, 3H), 2.14 (d, J = 7.5 Hz, 2H), 1.58-1.49 (m, 4H), 1.14 (s, 1H) | null | [('m', [], '4H', 7.35, 7.32), ('m', [], '1H', 7.24, 7.24), ('m', [], '1H', 5.81, 5.74), ('m', [], '2H', 5.06, 5.03), ('s', [], '2H', 3.79, 3.79), ('s', [], '2H', 2.44, 2.44), ('s', [], '4H', 2.33, 2.33), ('s', [], '3H', 2.25, 2.25), ('d', ['7.5Hz'], '2H', 2.14, 2.14), ('m', [], '4H', 1.58, 1.49), ('s', [], '1H', 1.14, ... | 26 | 12 | 26 |
10.1021_acscatal.7b02508 | [C-]#[N+]C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 | 19 | 19 | [0.5583115 0.0959961 0.68766285 0.12861329] | [0.08512868 0.16777345 0.91319857 0.2576172 ] | 1H NMR | 500 MHz | CDCl3 | 7.64 (d, J = 8.3 Hz, 2H), 7.34 (d, J = 8.3 Hz, 2H), 3.15-3.10 (m, 4H), 2.73 (m, 1H), 2.45 (s, 3H), 2.00-1.93 (m, 4H) | null | [('d', ['8.3Hz'], '2H', 7.64, 7.64), ('d', ['8.3Hz'], '2H', 7.34, 7.34), ('m', [], '4H', 3.15, 3.1), ('m', [], '1H', 2.73, 2.73), ('s', [], '3H', 2.45, 2.45), ('m', [], '4H', 2.0, 1.93)] | 16 | 6 | 16 |
10.1021_acscatal.7b02508 | Cc1ccc(S(=O)(=O)N2CCC(CC=C)(C#N)CC2)cc1 | 20 | 20 | [0.57655332 0.09467774 0.72248822 0.13027344] | [0.08402311 0.16767579 0.91651529 0.3355469 ] | 1H NMR | 500 MHz | CDCl3 | 7.64 (d, J = 8.3 Hz, 2H), 7.34 (d, J = 8.3 Hz, 2H), 5.83-5.81 (m, 1H), 5.26-5.19 (m, 2H), 3.83 (m, 2H), 2.54 (m, 2H), 2.45 (s, 3H), 2.31 (d, J = 7.3 Hz, 2H), 1.98-1.96 (m, 2H), 1.65 (m, 2H) | null | [('d', ['8.3Hz'], '2H', 7.64, 7.64), ('d', ['8.3Hz'], '2H', 7.34, 7.34), ('m', [], '1H', 5.83, 5.81), ('m', [], '2H', 5.26, 5.19), ('m', [], '2H', 3.83, 3.83), ('m', [], '2H', 2.54, 2.54), ('s', [], '3H', 2.45, 2.45), ('d', ['7.3Hz'], '2H', 2.31, 2.31), ('m', [], '2H', 1.98, 1.96), ('m', [], '2H', 1.65, 1.65)] | 20 | 8 | 20 |
10.1021_acscatal.7b02508 | Cc1ccc(S(=O)(=O)N2CCC(CN)(CC=C)CC2)cc1 | 21 | 21 | [0.5505725 0.09179688 0.70092968 0.13027344] | [0.08512868 0.16767579 0.91872641 0.2964844 ] | 1H NMR | 600 MHz | CDCl3 | 7.65-7.64 (m, 2H), 7.32 (m, 2H), 5.68 (m, 1H), 5.06-4.99 (m, 2H), 3.04-3.01 (m, 2H), 2.99-2.96 (m, 2H), 2.45 (s, 2H), 2.44 (s, 3H), 1.98 (d, J = 7.3 Hz, 2H), 1.53 (m, 4H) | null | [('m', [], '2H', 7.65, 7.64), ('m', [], '2H', 7.32, 7.32), ('m', [], '1H', 5.68, 5.68), ('m', [], '2H', 5.06, 4.99), ('m', [], '2H', 3.04, 3.01), ('m', [], '2H', 2.99, 2.96), ('s', [], '2H', 2.45, 2.45), ('s', [], '3H', 2.44, 2.44), ('d', ['7.3Hz'], '2H', 1.98, 1.98), ('m', [], '4H', 1.53, 1.53)] | 24 | 10 | 22 |
10.1021_acscatal.7b02508 | Cc1ccc(S(=O)(=O)N2CCC(CNCc3ccccc3)(CC=C)CC2)cc1 | 22 | 22 | [0.56494489 0.09291993 0.72525214 0.13632813] | [0.08512868 0.16787111 0.9170681 0.29609376] | 1H NMR | 400 MHz | CDCl3 | 7.60 (m, 2H), 7.24 (m, 7H), 5.64 (m, 1H), 4.97 (m, 2H), 3.68 (s, 2H), 2.93 (m, 4H), 2.43 (s, 3H), 2.30 (s, 2H), 1.99 (d, J = 7.4 Hz, 2H), 1.53 (m, 4H) | null | [('m', [], '2H', 7.6, 7.6), ('m', [], '7H', 7.24, 7.24), ('m', [], '1H', 5.64, 5.64), ('m', [], '2H', 4.97, 4.97), ('s', [], '2H', 3.68, 3.68), ('m', [], '4H', 2.93, 2.93), ('s', [], '3H', 2.43, 2.43), ('s', [], '2H', 2.3, 2.3), ('d', ['7.4Hz'], '2H', 1.99, 1.99), ('m', [], '4H', 1.53, 1.53)] | 30 | 14 | 29 |
10.1021_acscatal.7b02508 | Cc1ccc(S(=O)(=O)N2CCC(CNCc3ccccc3)(CC=C)CC2)cc1 | 22 | 22 | [0.56494489 0.09291993 0.72525214 0.13632813] | [0.08512868 0.16787111 0.9170681 0.29609376] | 13C NMR | 126 MHz | CDCl3 | 143.42, 140.70, 133.91, 133.54, 129.75, 128.39, 128.10, 127.78, 127.01, 117.98, 54.60, 54.17, 42.06, 39.80, 34.91, 32.65, 21.69 | null | [(143.42, None, None), (140.7, None, None), (133.91, None, None), (133.54, None, None), (129.75, None, None), (128.39, None, None), (128.1, None, None), (127.78, None, None), (127.01, None, None), (117.98, None, None), (54.6, None, None), (54.17, None, None), (42.06, None, None), (39.8, None, None), (34.91, None, None)... | 23 | 17 | 17 |
10.1021_acscatal.7b02508 | CC1CC(c2ccccc2)(c2ccccc2)CN1Cc1ccccc1 | 25 | 25 | [0.42232671 0.13496094 0.57821168 0.17050782] | [0.08512868 0.18759766 0.91596249 0.29453127] | 1H NMR | 600 MHz | CD2Cl2 | 7.46-7.18 (m, 15H), 4.16 (d, J = 13.3 Hz, 1H), 3.74 (d, J = 9.8 Hz, 1H), 3.36 (d, J = 13.3 Hz, 1H), 3.00 (m, 1H), 2.92 (m, 1H), 2.87 (m, 1H), 2.32 (m, 1H), 1.23 (t, J = 6.1 Hz, 3H) | null | [('m', [], '15H', 7.46, 7.18), ('d', ['13.3Hz'], '1H', 4.16, 4.16), ('d', ['9.8Hz'], '1H', 3.74, 3.74), ('d', ['13.3Hz'], '1H', 3.36, 3.36), ('m', [], '1H', 3.0, 3.0), ('m', [], '1H', 2.92, 2.92), ('m', [], '1H', 2.87, 2.87), ('m', [], '1H', 2.32, 2.32), ('t', ['6.1Hz'], '3H', 1.23, 1.23)] | 25 | 11 | 25 |
10.1021_acscatal.7b02508 | c1ccc(C2(c3ccccc3)CN(Cc3ccc(C(OC)=O)cc3)C(C)C2)cc1 | 33 | 33 | [0.39689864 0.11210938 0.60253419 0.17421876] | [0.08568147 0.1873047 0.91485688 0.29433595] | 1H NMR | 500 MHz | CDCl3 | 8.02 (m, 2H), 7.46 (m, 2H), 7.28-7.19 (m, 10H), 4.14 (d, J = 13.8 Hz, 1H), 3.94 (s, 3H), 3.64 (d, J = 9.8 Hz, 1H), 3.34 (d, J = 13.8 Hz, 1H), 2.96 (dd, J = 12.7, 7.8 Hz, 1H), 2.88 (dd, J = 7.7, 5.9 Hz, 1H), 2.81 (d, J = 9.8 Hz, 1H), 2.26 (dd, J = 12.6, 7.6 Hz, 1H), 1.19 (d, J = 6.0 Hz, 3H) | null | [('m', [], '2H', 8.02, 8.02), ('m', [], '2H', 7.46, 7.46), ('m', [], '10H', 7.28, 7.19), ('d', ['13.8Hz'], '1H', 4.14, 4.14), ('s', [], '3H', 3.94, 3.94), ('d', ['9.8Hz'], '1H', 3.64, 3.64), ('d', ['13.8Hz'], '1H', 3.34, 3.34), ('dd', ['12.7Hz', '7.8Hz'], '1H', 2.96, 2.96), ('dd', ['7.7Hz', '5.9Hz'], '1H', 2.88, 2.88),... | 27 | 11 | 27 |
10.1021_acscatal.7b02508 | Cc1ccccc1CN1CC(c2ccccc2)(c2ccccc2)CC1C | 35 | 35 | [0.42066835 0.10761719 0.57987004 0.15859376] | [0.0845759 0.16796877 0.91485688 0.27539064] | 1H NMR | 500 MHz | CDCl3 | 7.26 (m, 14H), 4.13 (d, J = 12.8 Hz, 1H), 3.65 (d, J = 9.8 Hz, 1H), 3.27 (d, J = 12.8 Hz, 1H), 3.02 (dd, J = 12.9, 8.1 Hz, 1H), 2.90 (dd, J = 13.8, 7.7 Hz, 1H), 2.82 (d, J = 9.8 Hz, 1H), 2.49 (s, 3H), 2.26 (dd, J = 12.9, 7.5 Hz, 1H), 1.23 (d, J = 6.1 Hz, 3H) | null | [('m', [], '14H', 7.26, 7.26), ('d', ['12.8Hz'], '1H', 4.13, 4.13), ('d', ['9.8Hz'], '1H', 3.65, 3.65), ('d', ['12.8Hz'], '1H', 3.27, 3.27), ('dd', ['12.9Hz', '8.1Hz'], '1H', 3.02, 3.02), ('dd', ['13.8Hz', '7.7Hz'], '1H', 2.9, 2.9), ('d', ['9.8Hz'], '1H', 2.82, 2.82), ('s', [], '3H', 2.49, 2.49), ('dd', ['12.9Hz', '7.5... | 27 | 13 | 27 |
10.1021_acscatal.7b02508 | CC1CC(c2ccccc2)(c2ccccc2)CN1CC1CCCCC1 | 37 | 37 | [0.42122113 0.1163086 0.57821168 0.1506836 ] | [0.08512868 0.16816407 0.91430418 0.27597658] | 1H NMR | 500 MHz | CDCl3 | 7.33-7.21 (m, 9H), 7.15 (m, 1H), 3.85 (d, J = 9.7 Hz, 1H), 2.85 (m, 1H), 2.80 (d, J = 9.7 Hz, 1H), 2.63 (m, 1H), 2.53 (m, 1H), 2.08 (m, 3H), 1.72 (m, 4H), 1.52 (m, 1H), 1.25 (m, 3H), 1.09 (d, J = 6.0 Hz, 3H), 0.92 (m, 2H) | null | [('m', [], '9H', 7.33, 7.21), ('m', [], '1H', 7.15, 7.15), ('d', ['9.7Hz'], '1H', 3.85, 3.85), ('m', [], '1H', 2.85, 2.85), ('d', ['9.7Hz'], '1H', 2.8, 2.8), ('m', [], '1H', 2.63, 2.63), ('m', [], '1H', 2.53, 2.53), ('m', [], '3H', 2.08, 2.08), ('m', [], '4H', 1.72, 1.72), ('m', [], '1H', 1.52, 1.52), ('m', [], '3H', 1... | 31 | 12 | 31 |
10.1021_acscatal.7b02508 | CC1CC(c2ccccc2)(c2ccccc2)CN1C | 39 | 39 | [0.44996589 0.11582032 0.54946694 0.15214845] | [0.08568147 0.16796877 0.91596249 0.27460938] | 1H NMR | 600 MHz | CDCl3 | 7.30-7.11 (m, 10H), 3.83 (d, J = 9.5 Hz, 1H), 2.87 (dd, J = 13.2, 7.4 Hz, 2H), 2.51 (s, 1H), 2.37 (s, 3H), 2.22 (dd, J = 13.0, 9.0 Hz, 1H), 1.16 (d, J = 5.9 Hz, 3H) | null | [('m', [], '10H', 7.3, 7.11), ('d', ['9.5Hz'], '1H', 3.83, 3.83), ('dd', ['13.2Hz', '7.4Hz'], '2H', 2.87, 2.87), ('s', [], '1H', 2.51, 2.51), ('s', [], '3H', 2.37, 2.37), ('dd', ['13.0Hz', '9.0Hz'], '1H', 2.22, 2.22), ('d', ['5.9Hz'], '3H', 1.16, 1.16)] | 21 | 8 | 21 |
10.1021_acscatal.7b02508 | c1ccc(CN2C(C)CC3(CCCC3)C2)cc1 | 41 | 41 | [0.4433325 0.11367188 0.55333642 0.15527344] | [0.08568147 0.16777345 0.91596249 0.2748047 ] | 1H NMR | 600 MHz | CDCl3 | 7.35-7.28 (m, 5H), 4.04 (d, J = 13.2 Hz, 1H), 3.17 (d, J = 13.3 Hz, 1H), 2.78 (d, J = 9.2 Hz, 1H), 2.57 (m, 1H), 2.08 (d, J = 9.2 Hz, 1H), 1.88 (m, 1H), 1.58-1.47 (m, 9H), 1.17 (d, J = 6.1 Hz, 3H) | null | [('m', [], '5H', 7.35, 7.28), ('d', ['13.2Hz'], '1H', 4.04, 4.04), ('d', ['13.3Hz'], '1H', 3.17, 3.17), ('d', ['9.2Hz'], '1H', 2.78, 2.78), ('m', [], '1H', 2.57, 2.57), ('d', ['9.2Hz'], '1H', 2.08, 2.08), ('m', [], '1H', 1.88, 1.88), ('m', [], '9H', 1.58, 1.47), ('d', ['6.1Hz'], '3H', 1.17, 1.17)] | 23 | 10 | 23 |
10.1021_acscatal.7b02508 | c1ccc(CN2C(C)CC3(CCCCC3)C2)cc1 | 43 | 43 | [0.43946297 0.11347657 0.55996981 0.15527344] | [0.08623425 0.16796877 0.9176208 0.27460938] | 1H NMR | 600 MHz | CDCl3 | 7.25-7.20 (m, 4H), 7.15-7.14 (m, 1H), 3.93 (d, J = 13.3 Hz, 1H), 3.00 (d, J = 13.3 Hz, 1H), 2.69 (d, J = 9.4 Hz, 1H), 2.41-2.40 (m, 1H), 1.79 (d, J = 9.4 Hz, 1H), 1.66 (m, 1H), 1.36-1.18 (m, 11H), 1.06 (d, J = 6.0 Hz, 3H) | null | [('m', [], '4H', 7.25, 7.2), ('m', [], '1H', 7.15, 7.14), ('d', ['13.3Hz'], '1H', 3.93, 3.93), ('d', ['13.3Hz'], '1H', 3.0, 3.0), ('d', ['9.4Hz'], '1H', 2.69, 2.69), ('m', [], '1H', 2.41, 2.4), ('d', ['9.4Hz'], '1H', 1.79, 1.79), ('m', [], '1H', 1.66, 1.66), ('m', [], '11H', 1.36, 1.18), ('d', ['6.0Hz'], '3H', 1.06, 1.... | 25 | 11 | 25 |
10.1021_acscatal.7b02508 | COc1ccc(CN2CC3(CCCCC3)CC2C)cc1 | 45 | 45 | [0.39302917 0.11386719 0.60750922 0.15449219] | [0.0845759 0.16796877 0.91596249 0.27734377] | 1H NMR | 600 MHz | CDCl3 | 7.24 (m, 2H), 6.85 (m, 2H), 3.95 (d, J = 13.0 Hz, 1H), 3.81 (s, 3H), 3.05 (d, J = 13.0 Hz, 1H), 2.76 (d, J = 9.4 Hz, 1H), 2.46 (dt, J = 9.4, 6.3 Hz, 1H), 1.87 (d, J = 9.4 Hz, 1H), 1.74 (m, 1H), 1.45-1.26 (m, 11H), 1.14 (d, J = 6.0 Hz, 3H) | null | [('m', [], '2H', 7.24, 7.24), ('m', [], '2H', 6.85, 6.85), ('d', ['13.0Hz'], '1H', 3.95, 3.95), ('s', [], '3H', 3.81, 3.81), ('d', ['13.0Hz'], '1H', 3.05, 3.05), ('d', ['9.4Hz'], '1H', 2.76, 2.76), ('dt', ['9.4Hz', '6.3Hz'], '1H', 2.46, 2.46), ('d', ['9.4Hz'], '1H', 1.87, 1.87), ('m', [], '1H', 1.74, 1.74), ('m', [], '... | 27 | 11 | 27 |
10.1021_acscatal.7b02508 | c1ccc(CN2C(C)CC3(CCN(C)CC3)C2)cc1 | 47 | 47 | [0.42785455 0.11328126 0.57102548 0.15507814] | [0.08512868 0.16777345 0.91430418 0.2576172 ] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 4H), 7.22 (m, 1H), 4.00 (d, J = 13.3 Hz, 1H), 3.08 (d, J = 13.3 Hz, 1H), 2.78 (d, J = 9.4 Hz, 1H), 2.49 (m, 1H), 2.19 (s, 6H), 1.89 (d, J = 9.5 Hz, 1H), 1.75 (m, 1H), 1.60-1.56 (m, 2H), 1.49-1.46 (m, 2H), 1.30-1.24 (m, 2H), 1.13 (d, J = 6.0 Hz, 3H) | null | [('m', [], '4H', 7.31, 7.26), ('m', [], '1H', 7.22, 7.22), ('d', ['13.3Hz'], '1H', 4.0, 4.0), ('d', ['13.3Hz'], '1H', 3.08, 3.08), ('d', ['9.4Hz'], '1H', 2.78, 2.78), ('m', [], '1H', 2.49, 2.49), ('s', [], '6H', 2.19, 2.19), ('d', ['9.5Hz'], '1H', 1.89, 1.89), ('m', [], '1H', 1.75, 1.75), ('m', [], '2H', 1.6, 1.56), ('... | 26 | 11 | 26 |
10.1021_acscatal.7b02508 | Cc1ccc(S(=O)(=O)N2CCC3(CC(C)N(Cc4ccccc4)C3)CC2)cc1 | 50 | 50 | [0.41956279 0.11386719 0.57821168 0.15527344] | [0.08623425 0.16796877 0.91651529 0.2574219 ] | 1H NMR | 600 MHz | CDCl3 | 7.63 (m, 2H), 7.33-7.30 (m, 6H), 7.25 (m, 1H), 4.00 (d, J = 13.4 Hz, 1H), 3.11 (d, J = 13.4 Hz, 1H), 3.02 (m, 2H), 2.88 (t, J = 11.1 Hz, 2H), 2.72 (d, J = 9.6 Hz, 1H), 2.53 (m, 1H), 2.45 (s, 3H), 1.89 (d, J = 9.6 Hz, 1H), 1.70 (m, 3H), 1.55 (m, 2H), 1.23 (dd, J = 12.8, 9.1 Hz, 1H), 1.13 (d, J = 6.0 Hz, 3H) | null | [('m', [], '2H', 7.63, 7.63), ('m', [], '6H', 7.33, 7.3), ('m', [], '1H', 7.25, 7.25), ('d', ['13.4Hz'], '1H', 4.0, 4.0), ('d', ['13.4Hz'], '1H', 3.11, 3.11), ('m', [], '2H', 3.02, 3.02), ('t', ['11.1Hz'], '2H', 2.88, 2.88), ('d', ['9.6Hz'], '1H', 2.72, 2.72), ('m', [], '1H', 2.53, 2.53), ('s', [], '3H', 2.45, 2.45), (... | 30 | 13 | 30 |
10.1021_acscatal.7b02508 | Cc1ccc(S(=O)(=O)N2CCC3(CC(C)N(Cc4ccccc4)C3)CC2)cc1 | 50 | 50 | [0.41956279 0.11386719 0.57821168 0.15527344] | [0.08623425 0.16796877 0.91651529 0.2574219 ] | 13C NMR | 151 MHz | CDCl3 | 143.46, 139.26, 133.46, 129.72, 128.57, 128.26, 127.66, 126.89, 65.53, 58.91, 57.55, 45.44, 43.89, 43.85, 37.79, 37.27, 36.79, 21.61, 19.20 | null | [(143.46, None, None), (139.26, None, None), (133.46, None, None), (129.72, None, None), (128.57, None, None), (128.26, None, None), (127.66, None, None), (126.89, None, None), (65.53, None, None), (58.91, None, None), (57.55, None, None), (45.44, None, None), (43.89, None, None), (43.85, None, None), (37.79, None, Non... | 23 | 17 | 19 |
10.1021_acscatal.7b02508 | c1ccc(CN2C(C)CC(C)(C)C2)cc1 | 52 | 52 | [0.45162425 0.11328126 0.54615022 0.15507814] | [0.08623425 0.16806641 0.91651529 0.27500002] | 1H NMR | 600 MHz | CDCl3 | 7.31 (m, 4H), 7.23 (m, 1H), 4.01 (d, J = 13.2 Hz, 1H), 3.10 (d, J = 13.2 Hz, 1H), 2.63 (d, J = 9.1 Hz, 1H), 2.55 (m, 1H), 1.94 (d, J = 9.2 Hz, 1H), 1.72 (dd, J = 12.4, 7.3 Hz, 1H), 1.31 (dd, J = 12.3, 9.0 Hz, 1H), 1.14 (d, J = 6.0 Hz, 3H), 1.06 (s, 3H), 0.97 (s, 3H) | null | [('m', [], '4H', 7.31, 7.31), ('m', [], '1H', 7.23, 7.23), ('d', ['13.2Hz'], '1H', 4.01, 4.01), ('d', ['13.2Hz'], '1H', 3.1, 3.1), ('d', ['9.1Hz'], '1H', 2.63, 2.63), ('m', [], '1H', 2.55, 2.55), ('d', ['9.2Hz'], '1H', 1.94, 1.94), ('dd', ['12.4Hz', '7.3Hz'], '1H', 1.72, 1.72), ('dd', ['12.3Hz', '9.0Hz'], '1H', 1.31, 1... | 21 | 9 | 21 |
10.1021_acscatal.7b02508 | c1ccc(CN2C(C)CC(F)(F)C2)cc1 | 71 | 71 | [0.44996589 0.11328126 0.54891414 0.15214845] | [0.08623425 0.16787111 0.91651529 0.27656251] | 1H NMR | 600 MHz | CDCl3 | 7.36 (m, 4H), 7.30 (m, 1H), 4.11 (d, J = 13.1 Hz, 1H), 3.25 (m, 2H), 2.83 (m, 1H), 2.56 (m, 1H), 2.42 (m, 1H), 2.02 (m, 1H), 1.29 (d, J = 6.0 Hz, 3H) | null | [('m', [], '4H', 7.36, 7.36), ('m', [], '1H', 7.3, 7.3), ('d', ['13.1Hz'], '1H', 4.11, 4.11), ('m', [], '2H', 3.25, 3.25), ('m', [], '1H', 2.83, 2.83), ('m', [], '1H', 2.56, 2.56), ('m', [], '1H', 2.42, 2.42), ('m', [], '1H', 2.02, 2.02), ('d', ['6.0Hz'], '3H', 1.29, 1.29)] | 15 | 8 | 15 |
10.1021_acscatal.7b02508 | CC1CCC(c2ccccc2)(c2ccccc2)CN1Cc1ccccc1 | 73 | 73 | [0.44941309 0.11181642 0.55223086 0.1584961 ] | [0.08568147 0.16796877 0.91651529 0.27656251] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.12 (m, 15H), 4.08 (d, J = 13.3 Hz, 1H), 3.39 (m, 1H), 3.17 (d, J = 13.3 Hz, 1H), 2.52-2.43 (m, 3H), 2.21 (m, 1H), 1.66 (m, 1H), 1.41 (m, 1H), 1.17 (d, J = 6.1 Hz, 3H) | null | [('m', [], '15H', 7.39, 7.12), ('d', ['13.3Hz'], '1H', 4.08, 4.08), ('m', [], '1H', 3.39, 3.39), ('d', ['13.3Hz'], '1H', 3.17, 3.17), ('m', [], '3H', 2.52, 2.43), ('m', [], '1H', 2.21, 2.21), ('m', [], '1H', 1.66, 1.66), ('m', [], '1H', 1.41, 1.41), ('d', ['6.1Hz'], '3H', 1.17, 1.17)] | 27 | 12 | 27 |
10.1021_acscatal.7b02508 | c1ccc(CN2C(C)Cc3ccccc32)cc1 | 74 | 74 | [0.44609642 0.1084961 0.55278366 0.15986329] | [0.08568147 0.16777345 0.58042285 0.18027344] | 1H NMR | 500 MHz | CDCl3 | 7.47 (d, J = 7.4 Hz, 2H), 7.41 (t, J = 7.4 Hz, 2H), 7.35 (d, J = 7.3 Hz, 1H), 7.15 (d, J = 7.2 Hz, 1H), 7.09 (t, J = 7.7 Hz, 1H), 6.74 (d, J = 7.3 Hz, 1H), 6.42 (d, J = 7.8 Hz, 1H), 4.46 (d, J = 16.1 Hz, 1H), 4.29 (d, J = 16.1 Hz, 1H), 3.83 (q, J = 3.4 Hz, 1H), 3.27 (dd, J = 15.5, 8.6 Hz, 1H), 2.78 (dd, J = 15.5, 9.5 H... | null | [('d', ['7.4Hz'], '2H', 7.47, 7.47), ('t', ['7.4Hz'], '2H', 7.41, 7.41), ('d', ['7.3Hz'], '1H', 7.35, 7.35), ('d', ['7.2Hz'], '1H', 7.15, 7.15), ('t', ['7.7Hz'], '1H', 7.09, 7.09), ('d', ['7.3Hz'], '1H', 6.74, 6.74), ('d', ['7.8Hz'], '1H', 6.42, 6.42), ('d', ['16.1Hz'], '1H', 4.46, 4.46), ('d', ['16.1Hz'], '1H', 4.29, ... | 17 | 11 | 17 |
10.1021_acscatal.7b02508 | c1ccc(C2(c3ccccc3)CC(C)N(c3ccccc3)C2)cc1 | 76 | 76 | [0.43172402 0.13105469 0.57047273 0.19277345] | [0.08512868 0.20625001 0.91540968 0.31445312] | 1H NMR | 500 MHz | CDCl3 | 7.23-7.08 (m, 9H), 7.03 (m, 1H), 6.98 (m, 2H), 6.65 (m, 1H), 6.61 (m, 2H), 3.97 (m, 2H), 3.69 (m, 1H), 2.72 (m, 1H), 2.42 (m, 1H), 1.12 (d, J = 6.0 Hz, 3H) | null | [('m', [], '9H', 7.23, 7.08), ('m', [], '1H', 7.03, 7.03), ('m', [], '2H', 6.98, 6.98), ('m', [], '1H', 6.65, 6.65), ('m', [], '2H', 6.61, 6.61), ('m', [], '2H', 3.97, 3.97), ('m', [], '1H', 3.69, 3.69), ('m', [], '1H', 2.72, 2.72), ('m', [], '1H', 2.42, 2.42), ('d', ['6.0Hz'], '3H', 1.12, 1.12)] | 23 | 10 | 23 |
10.1021_acscatal.7b02508 | c1ccc(CN2C(C)CCC2)cc1 | 78 | 78 | [0.46323268 0.11328126 0.53564735 0.15507814] | [0.0845759 0.16757813 0.91540968 0.27656251] | 1H NMR | 500 MHz | CDCl3 | 7.24-7.15 (m, 5H), 3.94 (m, 1H), 3.07 (m, 1H), 2.83 (m, 1H), 2.31 (m, 1H), 2.02 (m, 1H), 1.86 (m, 1H), 1.63 (m, 1H), 1.55 (m, 1H), 1.38 (m, 1H), 1.10 (s, 3H) | null | [('m', [], '5H', 7.24, 7.15), ('m', [], '1H', 3.94, 3.94), ('m', [], '1H', 3.07, 3.07), ('m', [], '1H', 2.83, 2.83), ('m', [], '1H', 2.31, 2.31), ('m', [], '1H', 2.02, 2.02), ('m', [], '1H', 1.86, 1.86), ('m', [], '1H', 1.63, 1.63), ('m', [], '1H', 1.55, 1.55), ('m', [], '1H', 1.38, 1.38), ('s', [], '3H', 1.1, 1.1)] | 17 | 9 | 17 |
10.1002_anie.202010958 | c1(-c2cn(C)c(=O)cn2)ccccc1 | 2 | 2 | [0.44737878 0.12753907 0.55066256 0.18847658] | [0.11598709 0.19794923 0.88371117 0.33242189] | 1H NMR | 400 MHz | CDCl3 | 8.26 (s, 1H), 7.72 (d, J = 8.0 Hz, 2H), 7.51 (s, 1H), 7.43 (t, J = 7.2 Hz, 2H), 7.36-7.32 (m, 1H), 3.61 (s, 3H) | null | [('s', [], '1H', 8.26, 8.26), ('d', ['8.0Hz'], '2H', 7.72, 7.72), ('s', [], '1H', 7.51, 7.51), ('t', ['7.2Hz'], '2H', 7.43, 7.43), ('m', [], '1H', 7.36, 7.32), ('s', [], '3H', 3.61, 3.61)] | 10 | 6 | 10 |
10.1002_anie.202010958 | c1(-c2cn(C)c(=O)cn2)ccccc1 | 2 | 2 | [0.44737878 0.12753907 0.55066256 0.18847658] | [0.11598709 0.19794923 0.88371117 0.33242189] | 13C NMR | 100 MHz | CDCl3 | 156.0, 148.3, 135.4, 133.9, 129.0, 128.2, 125.8, 125.0, 37.6 | null | [(156.0, None, None), (148.3, None, None), (135.4, None, None), (133.9, None, None), (129.0, None, None), (128.2, None, None), (125.8, None, None), (125.0, None, None), (37.6, None, None)] | 11 | 9 | 9 |
10.1002_anie.202010958 | [C-]#[N+]c1c(Cn2cc(-c3ccccc3)ncc2=O)cccc1 | 2 | 2 | [0.44240792 0.41445314 0.55287182 0.50820314] | [0.11543478 0.51875004 0.88481585 0.67656253] | 1H NMR | 400 MHz | CDCl3 | 8.31 (s, 1H), 7.80 (s, 1H), 7.76-7.73 (m, 2H), 7.71-7.69 (m, 2H), 7.62 (td, J = 7.6, 1.2 Hz, 1H), 7.49-7.41 (m, 3H), 7.36-7.32 (m, 1H), 5.35 (s, 2H) | null | [('s', [], '1H', 8.31, 8.31), ('s', [], '1H', 7.8, 7.8), ('m', [], '2H', 7.76, 7.73), ('m', [], '2H', 7.71, 7.69), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.62, 7.62), ('m', [], '3H', 7.49, 7.41), ('m', [], '1H', 7.36, 7.32), ('s', [], '2H', 5.35, 5.35)] | 13 | 10 | 13 |
10.1002_anie.202010958 | [C-]#[N+]c1c(Cn2cc(-c3ccccc3)ncc2=O)cccc1 | 2 | 2 | [0.44240792 0.41445314 0.55287182 0.50820314] | [0.11543478 0.51875004 0.88481585 0.67656253] | 13C NMR | 100 MHz | CDCl3 | 155.3, 149.1, 138.2, 135.1, 134.4, 133.8, 133.2, 130.9, 129.4, 129.1, 128.4, 125.1, 124.8, 117.9, 112.2, 50.9 | null | [(155.3, None, None), (149.1, None, None), (138.2, None, None), (135.1, None, None), (134.4, None, None), (133.8, None, None), (133.2, None, None), (130.9, None, None), (129.4, None, None), (129.1, None, None), (128.4, None, None), (125.1, None, None), (124.8, None, None), (117.9, None, None), (112.2, None, None), (50.... | 18 | 16 | 16 |
10.1002_anie.202010958 | COc1ccc(Cn2cc(-c3ccccc3)ncc2=O)cc1 | 2 | 3 | [0.41921052 0.7597657 0.57717391 0.85312506] | [0.11543478 0.12675782 0.88260659 0.28535157] | 1H NMR | 400 MHz | CDCl3 | 8.29 (s, 1H), 7.65 (d, J = 8.0 Hz, 2H), 7.45 (s, 1H), 7.40 (t, J = 7.6 Hz, 2H), 7.33-7.30 (m, 3H), 6.90 (d, J = 8.4 Hz, 2H), 5.09 (s, 2H), 3.80 (s, 3H) | null | [('s', [], '1H', 8.29, 8.29), ('d', ['8.0Hz'], '2H', 7.65, 7.65), ('s', [], '1H', 7.45, 7.45), ('t', ['7.6Hz'], '2H', 7.4, 7.4), ('m', [], '3H', 7.33, 7.3), ('d', ['8.4Hz'], '2H', 6.9, 6.9), ('s', [], '2H', 5.09, 5.09), ('s', [], '3H', 3.8, 3.8)] | 16 | 9 | 16 |
10.1002_anie.202010958 | COc1ccc(Cn2cc(-c3ccccc3)ncc2=O)cc1 | 2 | 3 | [0.41921052 0.7597657 0.57717391 0.85312506] | [0.11543478 0.12675782 0.88260659 0.28535157] | 13C NMR | 100 MHz | CDCl3 | 160.0, 155.5, 148.8, 135.6, 134.1, 130.2, 129.0, 128.2, 126.7, 125.1, 124.1, 114.7, 55.4, 51.8 | null | [(160.0, None, None), (155.5, None, None), (148.8, None, None), (135.6, None, None), (134.1, None, None), (130.2, None, None), (129.0, None, None), (128.2, None, None), (126.7, None, None), (125.1, None, None), (124.1, None, None), (114.7, None, None), (55.4, None, None), (51.8, None, None)] | 18 | 14 | 14 |
10.1002_anie.202010958 | c1ccc(-c2cn(C3CC3)c(=O)cn2)cc1 | 4 | 4 | [0.44682649 0.24570315 0.55066256 0.31835938] | [0.11598709 0.328125 0.88260659 0.46328126] | 1H NMR | 400 MHz | CDCl3 | 8.24 (s, 1H), 7.72 (d, J = 7.6 Hz, 2H), 7.49 (s, 1H), 7.43 (t, J = 7.2 Hz, 2H), 7.34 (t, J = 7.2 Hz, 1H), 3.42 (sept, J = 4.0 Hz, 1H), 1.23 (q, J = 6.8 Hz, 2H), 0.99-0.94 (m, 2H) | null | [('s', [], '1H', 8.24, 8.24), ('d', ['7.6Hz'], '2H', 7.72, 7.72), ('s', [], '1H', 7.49, 7.49), ('t', ['7.2Hz'], '2H', 7.43, 7.43), ('t', ['7.2Hz'], '1H', 7.34, 7.34), ('hept', ['4.0Hz'], '1H', 3.42, 3.42), ('q', ['6.8Hz'], '2H', 1.23, 1.23), ('m', [], '2H', 0.99, 0.94)] | 12 | 7 | 12 |
10.1002_anie.202010958 | c1ccc(-c2cn(C3CC3)c(=O)cn2)cc1 | 4 | 4 | [0.44682649 0.24570315 0.55066256 0.31835938] | [0.11598709 0.328125 0.88260659 0.46328126] | 13C NMR | 100 MHz | CDCl3 | 156.9, 148.5, 135.7, 133.8, 129.0, 128.2, 125.1, 123.9, 32.4, 6.8 | null | [(156.9, None, None), (148.5, None, None), (135.7, None, None), (133.8, None, None), (129.0, None, None), (128.2, None, None), (125.1, None, None), (123.9, None, None), (32.4, None, None), (6.8, None, None)] | 13 | 10 | 10 |
10.1021_acs.orglett.0c01303 | Cc1cccc(C(=O)Cn2cccc2)c1 | 31 | 31 | [0.1185432 0.32695316 0.25882354 0.40898441] | [0.11424633 0.44921879 0.88363977 0.62109379] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.72 (m, 2H), 7.47-7.35 (m, 2H), 6.67 (t, J = 2.1 Hz, 2H), 6.25 (t, J = 2.1 Hz, 2H), 5.31 (s, 2H), 2.43 (s, 3H) | null | [('m', [], '2H', 7.79, 7.72), ('m', [], '2H', 7.47, 7.35), ('t', ['2.1Hz'], '2H', 6.67, 6.67), ('t', ['2.1Hz'], '2H', 6.25, 6.25), ('s', [], '2H', 5.31, 5.31), ('s', [], '3H', 2.43, 2.43)] | 13 | 8 | 13 |
10.1021_acs.orglett.0c01303 | Cc1cccc(C(=O)Cn2cccc2)c1 | 31 | 31 | [0.1185432 0.32695316 0.25882354 0.40898441] | [0.11424633 0.44921879 0.88363977 0.62109379] | 13C NMR | 100 MHz | CDCl3 | 193.6, 139.0, 134.9, 134.9, 128.9, 128.6, 125.3, 122.1, 109.2, 55.6, 21.5 | null | [(193.6, None, None), (139.0, None, None), (134.9, None, None), (134.9, None, None), (128.9, None, None), (128.6, None, None), (125.3, None, None), (122.1, None, None), (109.2, None, None), (55.6, None, None), (21.5, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.0c01303 | Cc1ccccc1C(=O)Cn1cccc1 | 31 | 31 | [0.1185432 0.65859377 0.25882354 0.72265633] | [0.11475184 0.76250003 0.8826287 0.88281258] | 1H NMR | 400 MHz | CDCl3 | 7.68 (dd, J = 8.1, 1.4 Hz, 1H), 7.44 (td, J = 7.4, 1.4 Hz, 1H), 7.31 (dddt, J = 7.9, 7.3, 1.4, 0.7 Hz, 2H), 6.66 (t, J = 2.1 Hz, 2H), 6.24 (t, J = 2.1 Hz, 2H), 5.21 (s, 2H), 2.52 (s, 3H) | null | [('dd', ['8.1Hz', '1.4Hz'], '1H', 7.68, 7.68), ('td', ['7.4Hz', '1.4Hz'], '1H', 7.44, 7.44), ('dddt', ['7.9Hz', '7.3Hz', '1.4Hz', '0.7Hz'], '2H', 7.31, 7.31), ('t', ['2.1Hz'], '2H', 6.66, 6.66), ('t', ['2.1Hz'], '2H', 6.24, 6.24), ('s', [], '2H', 5.21, 5.21), ('s', [], '3H', 2.52, 2.52)] | 13 | 8 | 13 |
10.1021_acs.orglett.0c01303 | Cc1ccccc1C(=O)Cn1cccc1 | 31 | 31 | [0.1185432 0.65859377 0.25882354 0.72265633] | [0.11475184 0.76250003 0.8826287 0.88281258] | 13C NMR | 100 MHz | CDCl3 | 196.7, 139.6, 134.8, 132.6, 132.4, 128.3, 126.0, 122.0, 109.2, 57.2 | null | [(196.7, None, None), (139.6, None, None), (134.8, None, None), (132.6, None, None), (132.4, None, None), (128.3, None, None), (126.0, None, None), (122.0, None, None), (109.2, None, None), (57.2, None, None)] | 13 | 11 | 10 |
10.1021_acs.orglett.0c01303 | Cc1cccn1CC(=O)c1ccccc1 | 32 | 32 | [0.48782174 0.18066408 0.62026658 0.2357422 ] | [0.11424633 0.28496095 0.8826287 0.6398438 ] | 1H NMR | 400 MHz | CDCl3 | 8.01-7.94 (m, 2H), 7.68-7.59 (m, 1H), 7.57-7.47 (m, 2H), 6.57 (dd, J = 2.9, 1.8 Hz, 1H), 6.15 (t, J = 3.1 Hz, 1H), 5.98 (ddq, J = 3.6, 1.8, 0.9 Hz, 1H), 5.24 (s, 2H), 2.14 (d, J = 0.9 Hz, 3H) | null | [('m', [], '2H', 8.01, 7.94), ('m', [], '1H', 7.68, 7.59), ('m', [], '2H', 7.57, 7.47), ('dd', ['2.9Hz', '1.8Hz'], '1H', 6.57, 6.57), ('t', ['3.1Hz'], '1H', 6.15, 6.15), ('ddq', ['3.6Hz', '1.8Hz', '0.9Hz'], '1H', 5.98, 5.98), ('s', [], '2H', 5.24, 5.24), ('d', ['0.9Hz'], '3H', 2.14, 2.14)] | 13 | 8 | 13 |
10.1021_acs.orglett.0c01303 | Cc1cccn1CC(=O)c1ccccc1 | 32 | 32 | [0.48782174 0.18066408 0.62026658 0.2357422 ] | [0.11424633 0.28496095 0.8826287 0.6398438 ] | 13C NMR | 100 MHz | CDCl3 | 193.6, 134.9, 134.1, 129.3, 129.1, 128.1, 121.3, 107.9, 107.6, 53.2, 12.0 | null | [(193.6, None, None), (134.9, None, None), (134.1, None, None), (129.3, None, None), (129.1, None, None), (128.1, None, None), (121.3, None, None), (107.9, None, None), (107.6, None, None), (53.2, None, None), (12.0, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.0c01303 | Cc1ccc(C(=O)Cn2ccc3ccccc32)cc1 | 33 | 33 | [0.11904872 0.45546877 0.32302393 0.51953129] | [0.11475184 0.55937503 0.88363977 0.75625002] | 1H NMR | 400 MHz | CDCl3 | 7.97-7.89 (m, 2H), 7.66 (dt, J = 7.8, 1.0 Hz, 1H), 7.34-7.29 (m, 2H), 7.19 (dt, J = 3.9, 1.0 Hz, 2H), 7.14-7.09 (m, 2H), 6.61 (dd, J = 3.2, 0.5 Hz, 1H), 5.50 (s, 2H), 2.44 (s, 3H) | null | [('m', [], '2H', 7.97, 7.89), ('dt', ['7.8Hz', '1.0Hz'], '1H', 7.66, 7.66), ('m', [], '2H', 7.34, 7.29), ('dt', ['3.9Hz', '1.0Hz'], '2H', 7.19, 7.19), ('m', [], '2H', 7.14, 7.09), ('dd', ['3.2Hz', '0.5Hz'], '1H', 6.61, 6.61), ('s', [], '2H', 5.5, 5.5), ('s', [], '3H', 2.44, 2.44)] | 15 | 10 | 15 |
10.1021_acs.orglett.0c01303 | Cc1ccc(C(=O)Cn2ccc3ccccc32)cc1 | 33 | 33 | [0.11904872 0.45546877 0.32302393 0.51953129] | [0.11475184 0.55937503 0.88363977 0.75625002] | 13C NMR | 100 MHz | CDCl3 | 192.8, 145.2, 136.8, 132.4, 129.8, 128.8, 128.8, 128.3, 122.1, 121.3, 119.8, 109.1, 102.6, 52.3, 21.9 | null | [(192.8, None, None), (145.2, None, None), (136.8, None, None), (132.4, None, None), (129.8, None, None), (128.8, None, None), (128.8, None, None), (128.3, None, None), (122.1, None, None), (121.3, None, None), (119.8, None, None), (109.1, None, None), (102.6, None, None), (52.3, None, None), (21.9, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.0c01303 | C(Cc1ccccc1)C(C(=O)c1ccccc1)n1cccc1 | 34 | 34 | [0.1185432 0.09311524 0.25427391 0.17207032] | [0.11424633 0.21171876 0.88363977 0.41015629] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.74 (m, 2H), 7.53 (ddt, J = 7.9, 6.9, 1.3 Hz, 1H), 7.44-7.36 (m, 2H), 7.36-7.29 (m, 2H), 7.28-7.21 (m, 1H), 7.20-7.15 (m, 2H), 6.78 (t, J = 2.1 Hz, 2H), 6.21 (t, J = 2.1 Hz, 2H), 5.38 (dd, J = 9.3, 5.0 Hz, 1H), 2.73-2.61 (m, 1H), 2.57-2.35 (m, 3H) | null | [('m', [], '2H', 7.82, 7.74), ('ddt', ['7.9Hz', '6.9Hz', '1.3Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.44, 7.36), ('m', [], '2H', 7.36, 7.29), ('m', [], '1H', 7.28, 7.21), ('m', [], '2H', 7.2, 7.15), ('t', ['2.1Hz'], '2H', 6.78, 6.78), ('t', ['2.1Hz'], '2H', 6.21, 6.21), ('dd', ['9.3Hz', '5.0Hz'], '1H', 5.38, 5.38), (... | 19 | 11 | 19 |
10.1021_acs.orglett.0c01303 | C(Cc1ccccc1)C(C(=O)c1ccccc1)n1cccc1 | 34 | 34 | [0.1185432 0.09311524 0.25427391 0.17207032] | [0.11424633 0.21171876 0.88363977 0.41015629] | 13C NMR | 100 MHz | CDCl3 | 195.8, 140.5, 135.2, 133.7, 128.9, 128.8, 128.7, 128.5, 126.5, 120.3, 109.1, 61.5, 34.2, 31.9 | null | [(195.8, None, None), (140.5, None, None), (135.2, None, None), (133.7, None, None), (128.9, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (126.5, None, None), (120.3, None, None), (109.1, None, None), (61.5, None, None), (34.2, None, None), (31.9, None, None)] | 20 | 14 | 14 |
10.1021_acs.orglett.0c01303 | C(CC)(C(=O)c1ccccc1)n1cccc1 | 34 | 34 | [0.1185432 0.44609378 0.231273 0.52421878] | [0.11424633 0.56328128 0.88363977 0.78515633] | 1H NMR | 500 MHz | CDCl3 | 7.94-7.88 (m, 2H), 7.55 (ddt, J = 7.8, 6.9, 1.3 Hz, 1H), 7.49-7.40 (m, 2H), 6.76 (t, J = 2.1 Hz, 2H), 6.17 (t, J = 2.2 Hz, 2H), 5.34 (dd, J = 9.2, 5.6 Hz, 1H), 2.25-2.13 (m, 1H), 2.07 (ddq, J = 14.6, 9.3, 7.4 Hz, 1H), 0.93 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.94, 7.88), ('ddt', ['7.8Hz', '6.9Hz', '1.3Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 7.49, 7.4), ('t', ['2.1Hz'], '2H', 6.76, 6.76), ('t', ['2.2Hz'], '2H', 6.17, 6.17), ('dd', ['9.2Hz', '5.6Hz'], '1H', 5.34, 5.34), ('m', [], '1H', 2.25, 2.13), ('ddq', ['14.6Hz', '9.3Hz', '7.4Hz'], '1H', 2.07, 2.07), ('... | 15 | 8 | 15 |
10.1021_acs.orglett.0c01303 | C(CC)(C(=O)c1ccccc1)n1cccc1 | 34 | 34 | [0.1185432 0.44609378 0.231273 0.52421878] | [0.11424633 0.56328128 0.88363977 0.78515633] | 13C NMR | 126 MHz | CDCl3 | 196.0, 135.7, 133.6, 128.9, 128.5, 120.2, 109.0, 64.3, 26.2, 10.7 | null | [(196.0, None, None), (135.7, None, None), (133.6, None, None), (128.9, None, None), (128.5, None, None), (120.2, None, None), (109.0, None, None), (64.3, None, None), (26.2, None, None), (10.7, None, None)] | 14 | 10 | 10 |
10.1021_acs.orglett.0c01303 | C(C(C)C)C(C(=O)c1ccccc1)n1cccc1 | 35 | 35 | [0.1185432 0.44570314 0.26210939 0.52382814] | [0.11424633 0.56367192 0.88212326 0.78789066] | 1H NMR | 500 MHz | CDCl3 | 7.95-7.89 (m, 2H), 7.60-7.53 (m, 1H), 7.49-7.42 (m, 2H), 6.77 (t, J = 2.1 Hz, 2H), 6.17 (t, J = 2.1 Hz, 2H), 5.57 (dd, J = 10.0, 5.0 Hz, 1H), 2.03 (ddd, J = 14.1, 10.0, 4.9 Hz, 1H), 1.91 (ddd, J = 14.1, 8.9, 5.0 Hz, 1H), 1.47 (dddd, J = 13.3, 11.5, 8.9, 6.5 Hz, 1H), 1.03 (d, J = 6.6 Hz, 3H), 0.91 (d, J = 6.7 Hz, 3H) | null | [('m', [], '2H', 7.95, 7.89), ('m', [], '1H', 7.6, 7.53), ('m', [], '2H', 7.49, 7.42), ('t', ['2.1Hz'], '2H', 6.77, 6.77), ('t', ['2.1Hz'], '2H', 6.17, 6.17), ('dd', ['10.0Hz', '5.0Hz'], '1H', 5.57, 5.57), ('ddd', ['14.1Hz', '10.0Hz', '4.9Hz'], '1H', 2.03, 2.03), ('ddd', ['14.1Hz', '8.9Hz', '5.0Hz'], '1H', 1.91, 1.91),... | 19 | 9 | 19 |
10.1021_acs.orglett.0c01303 | C(C(C)C)C(C(=O)c1ccccc1)n1cccc1 | 35 | 35 | [0.1185432 0.44570314 0.26210939 0.52382814] | [0.11424633 0.56367192 0.88212326 0.78789066] | 13C NMR | 125 MHz | CDCl3 | 196.2, 135.4, 133.7, 129.0, 128.5, 120.2, 108.9, 60.9, 41.6, 24.8, 23.2, 21.9 | null | [(196.2, None, None), (135.4, None, None), (133.7, None, None), (129.0, None, None), (128.5, None, None), (120.2, None, None), (108.9, None, None), (60.9, None, None), (41.6, None, None), (24.8, None, None), (23.2, None, None), (21.9, None, None)] | 16 | 11 | 12 |
10.1021_acs.orglett.0c01303 | C(Cc1ccccc1)(C(=O)c1ccccc1)n1cccc1 | 36 | 36 | [0.1185432 0.09331055 0.23455883 0.17187502] | [0.11424633 0.21171876 0.8826287 0.43593752] | 1H NMR | 400 MHz | CDCl3 | 7.90-7.84 (m, 2H), 7.57-7.48 (m, 1H), 7.45-7.34 (m, 2H), 7.25-7.16 (m, 3H), 7.05-6.95 (m, 2H), 6.66 (t, J = 2.2 Hz, 2H), 6.12 (t, J = 2.2 Hz, 2H), 5.57 (dd, J = 8.8, 5.7 Hz, 1H), 3.47 (dd, J = 13.9, 5.7 Hz, 1H), 3.28 (dd, J = 13.9, 8.8 Hz, 1H) | null | [('m', [], '2H', 7.9, 7.84), ('m', [], '1H', 7.57, 7.48), ('m', [], '2H', 7.45, 7.34), ('m', [], '3H', 7.25, 7.16), ('m', [], '2H', 7.05, 6.95), ('t', ['2.2Hz'], '2H', 6.66, 6.66), ('t', ['2.2Hz'], '2H', 6.12, 6.12), ('dd', ['8.8Hz', '5.7Hz'], '1H', 5.57, 5.57), ('dd', ['13.9Hz', '5.7Hz'], '1H', 3.47, 3.47), ('dd', ['1... | 17 | 10 | 17 |
10.1021_acs.orglett.0c01303 | C(Cc1ccccc1)(C(=O)c1ccccc1)n1cccc1 | 36 | 36 | [0.1185432 0.09331055 0.23455883 0.17187502] | [0.11424633 0.21171876 0.8826287 0.43593752] | 13C NMR | 100 MHz | CDCl3 | 195.2, 137.3, 135.4, 133.8, 129.2, 128.9, 128.6, 128.6, 126.9, 120.1, 109.3, 64.3, 39.3 | null | [(195.2, None, None), (137.3, None, None), (135.4, None, None), (133.8, None, None), (129.2, None, None), (128.9, None, None), (128.6, None, None), (128.6, None, None), (126.9, None, None), (120.1, None, None), (109.3, None, None), (64.3, None, None), (39.3, None, None)] | 19 | 13 | 13 |
10.1021_acs.orglett.0c01303 | CC(C(=O)c1ccccc1)n1cccc1 | 36 | 36 | [0.1185432 0.47265629 0.23430609 0.55000005] | [0.11525736 0.59140627 0.88363977 0.78984378] | 1H NMR | 400 MHz | CDCl3 | 7.95-7.87 (m, 2H), 7.61-7.52 (m, 1H), 7.50-7.40 (m, 2H), 6.77 (t, J = 2.1 Hz, 2H), 6.19 (t, J = 2.2 Hz, 2H), 5.65 (q, J = 7.0 Hz, 1H), 1.74 (d, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 7.95, 7.87), ('m', [], '1H', 7.61, 7.52), ('m', [], '2H', 7.5, 7.4), ('t', ['2.1Hz'], '2H', 6.77, 6.77), ('t', ['2.2Hz'], '2H', 6.19, 6.19), ('q', ['7.0Hz'], '1H', 5.65, 5.65), ('d', ['7.0Hz'], '3H', 1.74, 1.74)] | 13 | 7 | 13 |
10.1021_acs.orglett.0c01303 | CC(C(=O)c1ccccc1)n1cccc1 | 36 | 36 | [0.1185432 0.47265629 0.23430609 0.55000005] | [0.11525736 0.59140627 0.88363977 0.78984378] | 13C NMR | 100 MHz | CDCl3 | 196.3, 135.0, 133.7, 128.9, 128.5, 119.8, 109.1, 58.4, 18.8 | null | [(196.3, None, None), (135.0, None, None), (133.7, None, None), (128.9, None, None), (128.5, None, None), (119.8, None, None), (109.1, None, None), (58.4, None, None), (18.8, None, None)] | 13 | 9 | 9 |
10.1021_acs.orglett.0c01303 | c1(C)ccc(C(=O)C(CC)n2cccc2)cc1 | 37 | 37 | [0.11980699 0.09296876 0.26539525 0.17050782] | [0.11424633 0.20976564 0.88313423 0.40781252] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.77 (m, 2H), 7.25-7.21 (m, 2H), 6.76 (t, J = 2.1 Hz, 2H), 6.16 (t, J = 2.1 Hz, 2H), 5.31 (dd, J = 9.1, 5.7 Hz, 1H), 2.39 (s, 3H), 2.23-1.97 (m, 2H), 0.91 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.86, 7.77), ('m', [], '2H', 7.25, 7.21), ('t', ['2.1Hz'], '2H', 6.76, 6.76), ('t', ['2.1Hz'], '2H', 6.16, 6.16), ('dd', ['9.1Hz', '5.7Hz'], '1H', 5.31, 5.31), ('s', [], '3H', 2.39, 2.39), ('m', [], '2H', 2.23, 1.97), ('t', ['7.4Hz'], '3H', 0.91, 0.91)] | 17 | 8 | 17 |
10.1021_acs.orglett.0c01303 | c1(C)ccc(C(=O)C(CC)n2cccc2)cc1 | 37 | 37 | [0.11980699 0.09296876 0.26539525 0.17050782] | [0.11424633 0.20976564 0.88313423 0.40781252] | 13C NMR | 100 MHz | CDCl3 | 195.6, 144.6, 133.0, 129.6, 128.7, 120.2, 108.8, 64.1, 26.2, 21.8, 10.8 | null | [(195.6, None, None), (144.6, None, None), (133.0, None, None), (129.6, None, None), (128.7, None, None), (120.2, None, None), (108.8, None, None), (64.1, None, None), (26.2, None, None), (21.8, None, None), (10.8, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.0c01303 | c1(OC)ccc(C(=O)C(CC)n2cccc2)cc1 | 37 | 37 | [0.1185432 0.44531254 0.27398899 0.52343754] | [0.11424633 0.56406252 0.88363977 0.76093755] | 1H NMR | 400 MHz | CDCl3 | 7.95-7.87 (m, 2H), 6.96-6.85 (m, 2H), 6.77 (t, J = 2.2 Hz, 2H), 6.17 (t, J = 2.1 Hz, 2H), 5.30 (dd, J = 9.0, 5.8 Hz, 1H), 3.85 (s, 3H), 2.26-1.94 (m, 2H), 0.91 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.95, 7.87), ('m', [], '2H', 6.96, 6.85), ('t', ['2.2Hz'], '2H', 6.77, 6.77), ('t', ['2.1Hz'], '2H', 6.17, 6.17), ('dd', ['9.0Hz', '5.8Hz'], '1H', 5.3, 5.3), ('s', [], '3H', 3.85, 3.85), ('m', [], '2H', 2.26, 1.94), ('t', ['7.4Hz'], '3H', 0.91, 0.91)] | 17 | 8 | 17 |
10.1021_acs.orglett.0c01303 | c1(OC)ccc(C(=O)C(CC)n2cccc2)cc1 | 37 | 37 | [0.1185432 0.44531254 0.27398899 0.52343754] | [0.11424633 0.56406252 0.88363977 0.76093755] | 13C NMR | 100 MHz | CDCl3 | 194.4, 163.9, 130.9, 128.5, 120.1, 114.1, 108.8, 63.9, 55.6, 26.3, 10.8 | null | [(194.4, None, None), (163.9, None, None), (130.9, None, None), (128.5, None, None), (120.1, None, None), (114.1, None, None), (108.8, None, None), (63.9, None, None), (55.6, None, None), (26.3, None, None), (10.8, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.0c01303 | C(CC)(C(=O)c1ccc(Cl)cc1)n1cccc1 | 38 | 38 | [0.11829045 0.09306641 0.26185663 0.1708008 ] | [0.11424633 0.21015626 0.88363977 0.40859377] | 1H NMR | 500 MHz | CDCl3 | 7.86-7.79 (m, 2H), 7.43-7.36 (m, 2H), 6.72 (t, J = 2.2 Hz, 2H), 6.17 (t, J = 2.1 Hz, 2H), 5.25 (dd, J = 9.2, 5.6 Hz, 1H), 2.22-1.99 (m, 2H), 0.92 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.86, 7.79), ('m', [], '2H', 7.43, 7.36), ('t', ['2.2Hz'], '2H', 6.72, 6.72), ('t', ['2.1Hz'], '2H', 6.17, 6.17), ('dd', ['9.2Hz', '5.6Hz'], '1H', 5.25, 5.25), ('m', [], '2H', 2.22, 1.99), ('t', ['7.4Hz'], '3H', 0.92, 0.92)] | 14 | 7 | 14 |
10.1021_acs.orglett.0c01303 | C(CC)(C(=O)c1ccc(Cl)cc1)n1cccc1 | 38 | 38 | [0.11829045 0.09306641 0.26185663 0.1708008 ] | [0.11424633 0.21015626 0.88363977 0.40859377] | 13C NMR | 125 MHz | CDCl3 | 194.8, 140.1, 133.9, 129.9, 129.2, 120.1, 109.2, 64.4, 26.0, 10.7 | null | [(194.8, None, None), (140.1, None, None), (133.9, None, None), (129.9, None, None), (129.2, None, None), (120.1, None, None), (109.2, None, None), (64.4, None, None), (26.0, None, None), (10.7, None, None)] | 14 | 10 | 10 |
10.1021_acs.orglett.0c01303 | c1(C)ccccc1C(=O)C(CC)n1cccc1 | 40 | 40 | [0.11829045 0.09326173 0.23152575 0.17216798] | [0.11424633 0.21171876 0.8826287 0.43593752] | 1H NMR | 400 MHz | CDCl3 | 7.48 (dd, J = 8.1, 1.4 Hz, 1H), 7.35 (td, J = 7.5, 1.4 Hz, 1H), 7.25-7.20 (m, 2H), 6.72 (t, J = 2.2 Hz, 2H), 6.16 (t, J = 2.2 Hz, 2H), 5.16 (dd, J = 9.3, 5.6 Hz, 1H), 2.40 (s, 3H), 2.18 (dqd, J = 14.7, 7.4, 5.6 Hz, 1H), 2.03 (ddq, J = 14.5, 9.3, 7.3 Hz, 1H), 0.92 (t, J = 7.4 Hz, 3H) | null | [('dd', ['8.1Hz', '1.4Hz'], '1H', 7.48, 7.48), ('td', ['7.5Hz', '1.4Hz'], '1H', 7.35, 7.35), ('m', [], '2H', 7.25, 7.2), ('t', ['2.2Hz'], '2H', 6.72, 6.72), ('t', ['2.2Hz'], '2H', 6.16, 6.16), ('dd', ['9.3Hz', '5.6Hz'], '1H', 5.16, 5.16), ('s', [], '3H', 2.4, 2.4), ('dqd', ['14.7Hz', '7.4Hz', '5.6Hz'], '1H', 2.18, 2.18... | 17 | 10 | 17 |
10.1021_acs.orglett.0c01303 | c1(C)ccccc1C(=O)C(CC)n1cccc1 | 40 | 40 | [0.11829045 0.09326173 0.23152575 0.17216798] | [0.11424633 0.21171876 0.8826287 0.43593752] | 13C NMR | 100 MHz | CDCl3 | 200.3, 138.6, 136.9, 132.0, 131.6, 127.5, 125.7, 120.1, 108.9, 66.8, 25.6, 20.9, 10.8 | null | [(200.3, None, None), (138.6, None, None), (136.9, None, None), (132.0, None, None), (131.6, None, None), (127.5, None, None), (125.7, None, None), (120.1, None, None), (108.9, None, None), (66.8, None, None), (25.6, None, None), (20.9, None, None), (10.8, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.0c01303 | c1(C)cccn1C(CC)C(=O)c1ccccc1 | 40 | 40 | [0.11904872 0.47226565 0.2560432 0.55039065] | [0.11525736 0.59140627 0.88363977 0.81484377] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.78 (m, 2H), 7.59-7.50 (m, 1H), 7.48-7.39 (m, 2H), 6.65 (dd, J = 3.0, 1.8 Hz, 1H), 6.07 (t, J = 3.2 Hz, 1H), 5.91 (ddq, J = 3.5, 1.7, 0.9 Hz, 1H), 5.32 (dd, J = 8.8, 5.8 Hz, 1H), 2.30 (d, J = 0.9 Hz, 3H), 2.28-2.16 (m, 1H), 2.08-1.95 (m, 1H), 0.95 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.86, 7.78), ('m', [], '1H', 7.59, 7.5), ('m', [], '2H', 7.48, 7.39), ('dd', ['3.0Hz', '1.8Hz'], '1H', 6.65, 6.65), ('t', ['3.2Hz'], '1H', 6.07, 6.07), ('ddq', ['3.5Hz', '1.7Hz', '0.9Hz'], '1H', 5.91, 5.91), ('dd', ['8.8Hz', '5.8Hz'], '1H', 5.32, 5.32), ('d', ['0.9Hz'], '3H', 2.3, 2.3), ('m', [], '1H',... | 17 | 10 | 17 |
10.1021_acs.orglett.0c01303 | c1(C)cccn1C(CC)C(=O)c1ccccc1 | 40 | 40 | [0.11904872 0.47226565 0.2560432 0.55039065] | [0.11525736 0.59140627 0.88363977 0.81484377] | 13C NMR | 100 MHz | CDCl3 | 196.6, 135.9, 133.5, 128.9, 128.4, 128.1, 118.5, 107.9, 107.7, 61.3, 26.0, 12.6, 10.9 | null | [(196.6, None, None), (135.9, None, None), (133.5, None, None), (128.9, None, None), (128.4, None, None), (128.1, None, None), (118.5, None, None), (107.9, None, None), (107.7, None, None), (61.3, None, None), (26.0, None, None), (12.6, None, None), (10.9, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.0c01303 | C(CC)(C(=O)c1ccccc1)n1ccc2ccccc21 | 41 | 41 | [0.11829045 0.0928711 0.25857078 0.18486329] | [0.11475184 0.22382813 0.88313423 0.44921879] | 1H NMR | 400 MHz | CDCl3 | 7.95-7.88 (m, 2H), 7.63 (dt, J = 7.9, 1.0 Hz, 1H), 7.54-7.49 (m, 1H), 7.46 (dd, J = 8.3, 1.0 Hz, 1H), 7.39 (ddt, J = 7.9, 6.7, 1.2 Hz, 2H), 7.27-7.21 (m, 2H), 7.13 (ddd, J = 8.0, 7.1, 1.0 Hz, 1H), 6.55 (dd, J = 3.3, 0.9 Hz, 1H), 5.76 (dd, J = 9.0, 5.7 Hz, 1H), 2.38-2.25 (m, 1H), 2.25-2.12 (m, 1H), 0.92 (t, J = 7.4 Hz, ... | null | [('m', [], '2H', 7.95, 7.88), ('dt', ['7.9Hz', '1.0Hz'], '1H', 7.63, 7.63), ('m', [], '1H', 7.54, 7.49), ('dd', ['8.3Hz', '1.0Hz'], '1H', 7.46, 7.46), ('ddt', ['7.9Hz', '6.7Hz', '1.2Hz'], '2H', 7.39, 7.39), ('m', [], '2H', 7.27, 7.21), ('ddd', ['8.0Hz', '7.1Hz', '1.0Hz'], '1H', 7.13, 7.13), ('dd', ['3.3Hz', '0.9Hz'], '... | 17 | 12 | 17 |
10.1021_acs.orglett.0c01303 | C(CC)(C(=O)c1ccccc1)n1ccc2ccccc21 | 41 | 41 | [0.11829045 0.0928711 0.25857078 0.18486329] | [0.11475184 0.22382813 0.88313423 0.44921879] | 13C NMR | 100 MHz | CDCl3 | 196.5, 136.2, 135.6, 133.7, 129.0, 128.9, 128.4, 126.0, 122.0, 121.4, 120.0, 109.1, 103.0, 60.8, 25.4, 11.0 | null | [(196.5, None, None), (136.2, None, None), (135.6, None, None), (133.7, None, None), (129.0, None, None), (128.9, None, None), (128.4, None, None), (126.0, None, None), (122.0, None, None), (121.4, None, None), (120.0, None, None), (109.1, None, None), (103.0, None, None), (60.8, None, None), (25.4, None, None), (11.0,... | 18 | 16 | 16 |
10.1021_acs.orglett.0c01303 | O=C(c1ccccc1)C(CC1CC1)n1ccc2ccccc21 | 41 | 41 | [0.11879597 0.48515628 0.26539525 0.57578127] | [0.11424633 0.61562505 0.8826287 0.89296877] | 1H NMR | 500 MHz | CDCl3 | 7.95-7.91 (m, 2H), 7.62 (dt, J = 7.9, 1.0 Hz, 1H), 7.55-7.46 (m, 2H), 7.43-7.34 (m, 2H), 7.30-7.20 (m, 2H), 7.13 (ddd, J = 7.9, 7.0, 0.9 Hz, 1H), 6.55 (dd, J = 3.3, 0.9 Hz, 1H), 5.96 (dd, J = 8.7, 5.7 Hz, 1H), 2.18 (ddd, J = 14.7, 8.7, 6.3 Hz, 1H), 2.03 (ddd, J = 14.0, 7.8, 5.7 Hz, 1H), 0.56 (qdt, J = 7.9, 6.3, 4.9 Hz,... | null | [('m', [], '2H', 7.95, 7.91), ('dt', ['7.9Hz', '1.0Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.55, 7.46), ('m', [], '2H', 7.43, 7.34), ('m', [], '2H', 7.3, 7.2), ('ddd', ['7.9Hz', '7.0Hz', '0.9Hz'], '1H', 7.13, 7.13), ('dd', ['3.3Hz', '0.9Hz'], '1H', 6.55, 6.55), ('dd', ['8.7Hz', '5.7Hz'], '1H', 5.96, 5.96), ('ddd', ['1... | 19 | 13 | 19 |
10.1021_acs.orglett.0c01303 | O=C(c1ccccc1)C(CC1CC1)n1ccc2ccccc21 | 41 | 41 | [0.11879597 0.48515628 0.26539525 0.57578127] | [0.11424633 0.61562505 0.8826287 0.89296877] | 13C NMR | 125 MHz | CDCl3 | 196.5, 136.2, 135.7, 133.7, 129.0, 128.9, 128.4, 126.0, 122.0, 121.4, 119.9, 109.2, 103.0, 59.7, 37.1, 8.2, 4.8, 4.8 | null | [(196.5, None, None), (136.2, None, None), (135.7, None, None), (133.7, None, None), (129.0, None, None), (128.9, None, None), (128.4, None, None), (126.0, None, None), (122.0, None, None), (121.4, None, None), (119.9, None, None), (109.2, None, None), (103.0, None, None), (59.7, None, None), (37.1, None, None), (8.2, ... | 20 | 17 | 18 |
10.1021_acs.orglett.0c01303 | c1(C)ccc(C(=O)C(CC)n2ccc3ccccc32)cc1 | 42 | 42 | [0.1185432 0.51171879 0.29193477 0.6039063 ] | [0.11475184 0.64453129 0.8826287 0.86796878] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.81 (m, 2H), 7.62 (dt, J = 7.8, 1.0 Hz, 1H), 7.46 (dd, J = 8.4, 1.0 Hz, 1H), 7.26-7.21 (m, 2H), 7.21-7.16 (m, 2H), 7.12 (ddd, J = 8.0, 7.0, 1.0 Hz, 1H), 6.55 (dd, J = 3.3, 0.8 Hz, 1H), 5.74 (dd, J = 8.9, 5.7 Hz, 1H), 2.35 (s, 3H), 2.29 (dtd, J = 14.8, 7.3, 5.7 Hz, 1H), 2.17 (ddq, J = 14.6, 9.0, 7.3 Hz, 1H), 0.92 ... | null | [('m', [], '2H', 7.85, 7.81), ('dt', ['7.8Hz', '1.0Hz'], '1H', 7.62, 7.62), ('dd', ['8.4Hz', '1.0Hz'], '1H', 7.46, 7.46), ('m', [], '2H', 7.26, 7.21), ('m', [], '2H', 7.21, 7.16), ('ddd', ['8.0Hz', '7.0Hz', '1.0Hz'], '1H', 7.12, 7.12), ('dd', ['3.3Hz', '0.8Hz'], '1H', 6.55, 6.55), ('dd', ['8.9Hz', '5.7Hz'], '1H', 5.74,... | 19 | 12 | 19 |
10.1021_acs.orglett.0c01303 | c1(C)ccc(C(=O)C(CC)n2ccc3ccccc32)cc1 | 42 | 42 | [0.1185432 0.51171879 0.29193477 0.6039063 ] | [0.11475184 0.64453129 0.8826287 0.86796878] | 13C NMR | 100 MHz | CDCl3 | 196.0, 144.7, 136.2, 133.1, 129.6, 128.9, 128.5, 126.0, 122.0, 121.3, 119.9, 109.1, 102.8, 60.6, 25.4, 21.8, 11.0 | null | [(196.0, None, None), (144.7, None, None), (136.2, None, None), (133.1, None, None), (129.6, None, None), (128.9, None, None), (128.5, None, None), (126.0, None, None), (122.0, None, None), (121.3, None, None), (119.9, None, None), (109.1, None, None), (102.8, None, None), (60.6, None, None), (25.4, None, None), (21.8,... | 19 | 17 | 17 |
10.1021_acs.orglett.0c01303 | c1(C(=C)[C@](C)(CC=C)n2cccc2)ccccc1 | 43 | 43 | [0.38520222 0.6164063 0.4908548 0.68515631] | [0.11374082 0.73906253 0.8826287 0.88593755] | 1H NMR | 500 MHz | CDCl3 | 7.24-7.15 (m, 3H), 6.85 (t, J = 2.2 Hz, 2H), 6.59 (dt, J = 7.0, 1.5 Hz, 2H), 6.22 (t, J = 2.2 Hz, 2H), 5.51 (ddt, J = 16.1, 10.9, 7.1 Hz, 1H), 5.39 (s, 1H), 5.22 (s, 1H), 5.14-5.02 (m, 2H), 2.89 (dd, J = 13.7, 6.6 Hz, 1H), 2.66 (dd, J = 13.6, 7.4 Hz, 1H), 1.57 (s, 3H) | null | [('m', [], '3H', 7.24, 7.15), ('t', ['2.2Hz'], '2H', 6.85, 6.85), ('dt', ['7.0Hz', '1.5Hz'], '2H', 6.59, 6.59), ('t', ['2.2Hz'], '2H', 6.22, 6.22), ('ddt', ['16.1Hz', '10.9Hz', '7.1Hz'], '1H', 5.51, 5.51), ('s', [], '1H', 5.39, 5.39), ('s', [], '1H', 5.22, 5.22), ('m', [], '2H', 5.14, 5.02), ('dd', ['13.7Hz', '6.6Hz'],... | 19 | 10 | 19 |
10.1021_acs.orglett.0c01303 | c1(C(=C)[C@](C)(CC=C)n2cccc2)ccccc1 | 43 | 43 | [0.38520222 0.6164063 0.4908548 0.68515631] | [0.11374082 0.73906253 0.8826287 0.88593755] | 13C NMR | 100 MHz | CDCl3 | 153.8, 140.9, 133.1, 128.4, 128.0, 127.4, 119.0, 118.9, 115.4, 108.1, 61.9, 44.3, 25.2 | null | [(153.8, None, None), (140.9, None, None), (133.1, None, None), (128.4, None, None), (128.0, None, None), (127.4, None, None), (119.0, None, None), (118.9, None, None), (115.4, None, None), (108.1, None, None), (61.9, None, None), (44.3, None, None), (25.2, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.0c01303 | C(c1ccn([C@@](C)(CC=C)C(=O)c2ccccc2)c1)N(C)C | 44 | 44 | [0.33642005 0.37031251 0.45824911 0.46015626] | [0.11475184 0.48281252 0.88212326 0.80468758] | 1H NMR | 500 MHz | CDCl3 | 7.40 (tt, J = 6.8, 1.9 Hz, 1H), 7.29-7.20 (m, 4H), 6.68 (dt, J = 15.4, 2.3 Hz, 2H), 6.19 (t, J = 2.2 Hz, 1H), 5.39 (dddd, J = 16.6, 10.1, 8.1, 6.2 Hz, 1H), 5.14-4.96 (m, 2H), 3.55-3.36 (m, 2H), 2.95-2.72 (m, 2H), 2.24 (s, 6H), 1.74 (s, 3H) | null | [('tt', ['6.8Hz', '1.9Hz'], '1H', 7.4, 7.4), ('m', [], '4H', 7.29, 7.2), ('dt', ['15.4Hz', '2.3Hz'], '2H', 6.68, 6.68), ('t', ['2.2Hz'], '1H', 6.19, 6.19), ('dddd', ['16.6Hz', '10.1Hz', '8.1Hz', '6.2Hz'], '1H', 5.39, 5.39), ('m', [], '2H', 5.14, 4.96), ('m', [], '2H', 3.55, 3.36), ('m', [], '2H', 2.95, 2.72), ('s', [],... | 24 | 12 | 24 |
10.1021_acs.orglett.0c01303 | C(c1ccn([C@@](C)(CC=C)C(=O)c2ccccc2)c1)N(C)C | 44 | 44 | [0.33642005 0.37031251 0.45824911 0.46015626] | [0.11475184 0.48281252 0.88212326 0.80468758] | 13C NMR | 100 MHz | CDCl3 | 199.3, 135.3, 132.7, 131.9, 128.7, 128.5, 119.9, 119.4, 119.1, 119.1, 111.0, 67.3, 56.0, 44.0, 43.7, 23.2 | null | [(199.3, None, None), (135.3, None, None), (132.7, None, None), (131.9, None, None), (128.7, None, None), (128.5, None, None), (119.9, None, None), (119.4, None, None), (119.1, None, None), (119.1, None, None), (111.0, None, None), (67.3, None, None), (56.0, None, None), (44.0, None, None), (43.7, None, None), (23.2, N... | 19 | 16 | 16 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3ccccc23)Nc2ccccc2C1=O | 1 | 1 | [0.41258267 0.08906251 0.5826971 0.15546876] | [0.14857395 0.1631836 0.84891508 0.3046875 ] | 1H NMR | 400 MHz | CDCl3 | 8.35 (s, 1H, NH), 7.70 (d, J = 7.8 Hz, 1H, Ar-H), 7.59 (dt, J = 1.2, 7.1 Hz, 1H, Ar-H), 7.41 (d, J = 8.2 Hz, 1H, Ar-H ), 7.37 (d, J = 8.2 Hz, 1H, Ar-H), 7.25-7.18 (m, 2H, Ar-H), 7.07 (dt, J = 1.2, 7.1 Hz, 1H, Ar-H), 7.00 (d, J = 7.8 Hz, 1H, Ar-H), 6.96 (d, J = 8.2 Hz, 1H, Ar-H), 5.41 (s, 1H, NH), 3.38 (d, J = 16.6 Hz, ... | null | [('s', [], '1H', 8.35, 8.35), ('d', ['7.8Hz'], '1H', 7.7, 7.7), ('dt', ['1.2Hz', '7.1Hz'], '1H', 7.59, 7.59), ('d', ['8.2Hz'], '1H', 7.41, 7.41), ('d', ['8.2Hz'], '1H', 7.37, 7.37), ('m', [], '2H', 7.25, 7.18), ('dt', ['1.2Hz', '7.1Hz'], '1H', 7.07, 7.07), ('d', ['7.8Hz'], '1H', 7.0, 7.0), ('d', ['8.2Hz'], '1H', 6.96, ... | 13 | 12 | 13 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3ccccc23)Nc2ccccc2C1=O | 1 | 1 | [0.41258267 0.08906251 0.5826971 0.15546876] | [0.14857395 0.1631836 0.84891508 0.3046875 ] | 13C NMR | 100 MHz | CDCl3 | 199.2, 160.3, 138.5, 136.9, 125.6, 124.3, 123.0, 122.9, 120.6, 120.4, 119.5, 119.3, 116.8, 113.0, 111.9, 111.5, 65.7, 26.6 | null | [(199.2, None, None), (160.3, None, None), (138.5, None, None), (136.9, None, None), (125.6, None, None), (124.3, None, None), (123.0, None, None), (122.9, None, None), (120.6, None, None), (120.4, None, None), (119.5, None, None), (119.3, None, None), (116.8, None, None), (113.0, None, None), (111.9, None, None), (111... | 18 | 18 | 18 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3ccc(F)cc23)Nc2ccc(F)cc2C1=O | 1 | 1 | [0.40319325 0.33242189 0.59484812 0.41328126] | [0.1474693 0.42304688 0.84891508 0.60273442] | 1H NMR | 400 MHz | DMSO-d6 | 11.38 (s, 1H, NH), 8.10 (s, 1H, NH), 7.58 (d, J = 2.8 Hz, 1H, Ar-H ), 7.51 (dt, J = 4.2, 7.6 Hz, 1H, Ar-H ), 7.38 (dd, J = 9.0, 4.2 Hz, 1H, Ar-H ), 7.29 (dd, J = 7.6, 2.8 Hz, 1H, Ar-H ), 7.08 (dd, J = 9.0, 4.2 Hz, 1H, Ar-H ), 7.03 (dd, J = 10.5, 2.4 Hz, 1H, Ar-H ), 6.94 (dt, J = 9.0, 2.4 Hz, 1H, Ar-H ), 3.50 (d, J = 16... | null | [('s', [], '1H', 11.38, 11.38), ('s', [], '1H', 8.1, 8.1), ('d', ['2.8Hz'], '1H', 7.58, 7.58), ('dt', ['4.2Hz', '7.6Hz'], '1H', 7.51, 7.51), ('dd', ['9.0Hz', '4.2Hz'], '1H', 7.38, 7.38), ('dd', ['7.6Hz', '2.8Hz'], '1H', 7.29, 7.29), ('dd', ['9.0Hz', '4.2Hz'], '1H', 7.08, 7.08), ('dd', ['10.5Hz', '2.4Hz'], '1H', 7.03, 7... | 11 | 10 | 11 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3ccc(F)cc23)Nc2ccc(F)cc2C1=O | 1 | 1 | [0.40319325 0.33242189 0.59484812 0.41328126] | [0.1474693 0.42304688 0.84891508 0.60273442] | 13C NMR | 100 MHz | DMSO-d6 | 200.0 (d, J = 3.4 Hz), 158.8, 157.1 (d, J = 231.6 Hz), 155.8 (d, J = 236.5 Hz), 133.9, 126.9 (d, J = 25.5 Hz), 126.6, 124.7 (d, J = 10.3 Hz), 118.2 (d, J = 12.6 Hz), 118.1 (d, J = 6.1 Hz), 114.2 (d, J = 7.6 Hz), 113.4 (d, J = 9.9 Hz), 111.3 (d, J = 4.5 Hz), 110.2 (d, J = 26.2 Hz), 109.6 (d, J = 22.5 Hz), 104.8 (d, J = ... | null | [(200.0, 'd', 3.4), (158.8, None, None), (157.1, 'd', 231.6), (155.8, 'd', 236.5), (133.9, None, None), (126.9, 'd', 25.5), (126.6, None, None), (124.7, 'd', 10.3), (118.2, 'd', 12.6), (118.1, 'd', 6.1), (114.2, 'd', 7.6), (113.4, 'd', 9.9), (111.3, 'd', 4.5), (110.2, 'd', 26.2), (109.6, 'd', 22.5), (104.8, 'd', 24.3),... | 18 | 18 | 18 |
10.1039_c6ob02285e | C(C#N)C1(c2c[nH]c3ccc(Br)cc23)Nc2ccc(Br)cc2C1=O | 1 | 1 | [0.39711774 0.62968753 0.59816201 0.70937501] | [0.14691699 0.71875007 0.84836274 0.84375007] | 13C NMR | 100 MHz | DMSO-d6 | 198.8, 160.4, 141.0, 136.0, 127.1, 126.3, 126.2, 124.6, 122.3, 119.7, 117.9, 114.9, 114.4, 112.3, 110.7, 109.8, 66.5, 25.9 | null | [(198.8, None, None), (160.4, None, None), (141.0, None, None), (136.0, None, None), (127.1, None, None), (126.3, None, None), (126.2, None, None), (124.6, None, None), (122.3, None, None), (119.7, None, None), (117.9, None, None), (114.9, None, None), (114.4, None, None), (112.3, None, None), (110.7, None, None), (109... | 18 | 18 | 18 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3ccc(C)cc23)Nc2ccc(C)cc2C1=O | 2 | 2 | [0.38662366 0.09023438 0.60976074 0.1734375 ] | [0.14802163 0.18203126 0.84946742 0.32382815] | 1H NMR | 400 MHz | DMSO-d6 | 11.07 (s, 1H, NH), 7.85 (s, 1H, NH), 7.41 (d, J = 8.3 Hz, 1H, Ar-H), 7.38 (d, J = 2.6 Hz, 1H, Ar-H), 7.27 (s, 1H, Ar-H), 7.23 (d, J = 8.3 Hz, 1H, Ar-H), 7.11 (s, 1H, Ar-H), 6.95 (d, J = 8.3 Hz, 1H, Ar-H), 6.88 (d, J = 8.3 Hz, 1H, Ar-H), 3.43 (d, J = 16.6 Hz, 1H, CH2), 3.26 (d, J = 16.6 Hz, 1H, CH2), 2.25 (s, 3H, CH3), ... | null | [('s', [], '1H', 11.07, 11.07), ('s', [], '1H', 7.85, 7.85), ('d', ['8.3Hz'], '1H', 7.41, 7.41), ('d', ['2.6Hz'], '1H', 7.38, 7.38), ('s', [], '1H', 7.27, 7.27), ('d', ['8.3Hz'], '1H', 7.23, 7.23), ('s', [], '1H', 7.11, 7.11), ('d', ['8.3Hz'], '1H', 6.95, 6.95), ('d', ['8.3Hz'], '1H', 6.88, 6.88), ('d', ['16.6Hz'], '1H... | 17 | 12 | 17 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3ccc(C)cc23)Nc2ccc(C)cc2C1=O | 2 | 2 | [0.38662366 0.09023438 0.60976074 0.1734375 ] | [0.14802163 0.18203126 0.84946742 0.32382815] | 13C NMR | 100 MHz | DMSO-d6 | 200.3, 160.4, 139.9, 135.6, 127.7, 127.5, 125.0, 124.3, 124.1, 123.4, 119.8, 118.5, 118.2, 112.7, 112.0, 111.1, 66.4, 26.0, 21.9, 20.5 | null | [(200.3, None, None), (160.4, None, None), (139.9, None, None), (135.6, None, None), (127.7, None, None), (127.5, None, None), (125.0, None, None), (124.3, None, None), (124.1, None, None), (123.4, None, None), (119.8, None, None), (118.5, None, None), (118.2, None, None), (112.7, None, None), (112.0, None, None), (111... | 20 | 20 | 20 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3cc(F)ccc23)Nc2cc(F)ccc2C1=O | 3 | 3 | [0.38717598 0.08916016 0.61031308 0.15576172] | [0.14802163 0.16347658 0.84946742 0.32519531] | 1H NMR | 400 MHz | DMSO-d6 | 11.34 (s, 1H, NH), 8.47 (s, 1H, NH), 7.57 (dd, J = 8.5, 6.0 Hz, 1H, Ar-H), 7.51 (d, J = 2.5 Hz, 1H, Ar-H), 7.25 (dd, J = 8.5, 6.0 Hz, 1H, Ar-H), 7.16 (dd, J = 10.0, 2.3 Hz, 1H, Ar-H), 6.83 (dt, J = 2.3, 9.6 Hz, 1H, Ar-H), 6.77 (dd, J = 10.0, 8.5 Hz, 1H, Ar-H), 6.62 (dt, J = 2.5, 9.6 Hz, 1H, Ar-H), 3.50 (d, J = 16.7 Hz,... | null | [('s', [], '1H', 11.34, 11.34), ('s', [], '1H', 8.47, 8.47), ('dd', ['8.5Hz', '6.0Hz'], '1H', 7.57, 7.57), ('d', ['2.5Hz'], '1H', 7.51, 7.51), ('dd', ['8.5Hz', '6.0Hz'], '1H', 7.25, 7.25), ('dd', ['10.0Hz', '2.3Hz'], '1H', 7.16, 7.16), ('dt', ['2.3Hz', '9.6Hz'], '1H', 6.83, 6.83), ('dd', ['10.0Hz', '8.5Hz'], '1H', 6.77... | 11 | 10 | 11 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3cc(F)ccc23)Nc2cc(F)ccc2C1=O | 3 | 3 | [0.38717598 0.08916016 0.61031308 0.15576172] | [0.14802163 0.16347658 0.84946742 0.32519531] | 13C NMR | 100 MHz | DMSO-d6 | 198.3, 169.7 (d, J = 253.0 Hz), 163.2 (d, J = 14.9 Hz), 159.2 (d, J = 235.5 Hz), 137.2 (d, J = 12.5 Hz), 127.9 (d, J = 13.0 Hz), 125.4 (d, J = 3.1 Hz), 121.4, 121.0 (d, J = 10.2 Hz), 118.0, 115.1, 111.4, 108.2 (d, J = 24.4 Hz), 107.2 (d, J = 25.0 Hz), 98.5 (d, J = 16.9 Hz), 98.2 (d, J = 16.3 Hz), 66.6, 25.8 | null | [(198.3, None, None), (169.7, 'd', 253.0), (163.2, 'd', 14.9), (159.2, 'd', 235.5), (137.2, 'd', 12.5), (127.9, 'd', 13.0), (125.4, 'd', 3.1), (121.4, None, None), (121.0, 'd', 10.2), (118.0, None, None), (115.1, None, None), (111.4, None, None), (108.2, 'd', 24.4), (107.2, 'd', 25.0), (98.5, 'd', 16.9), (98.2, 'd', 16... | 18 | 18 | 18 |
10.1039_c6ob02285e | C(C#N)C1(c2c[nH]c3cc(Cl)ccc23)Nc2cc(Cl)ccc2C1=O | 3 | 3 | [0.37999581 0.34843753 0.61528393 0.41523438] | [0.14802163 0.42265628 0.84836274 0.56328128] | 1H NMR | 400 MHz | DMSO-d6 | 11.42 (d, J = 1.5 Hz, 1H, NH), 8.44 (s, 1H, NH), 7.56 (d, J = 2.6 Hz, 1H, Ar-H), 7.50 (d, J = 8.4 Hz, 1H, Ar-H), 7.43 (d, J = 1.7 Hz, 1H, Ar-H), 7.30 (d, J = 8.4 Hz, 1H, Ar-H), 7.06 (d, J = 1.5 Hz, 1H, Ar-H), 6.97 (dd, J = 6.6, 1.7 Hz, 1H, Ar-H), 6.81 (dd, J = 6.6, 1.7 Hz, 1H, Ar-H), 3.52 (d, J = 16.7 Hz, 1H, CH2), 3.3... | null | [('d', ['1.5Hz'], '1H', 11.42, 11.42), ('s', [], '1H', 8.44, 8.44), ('d', ['2.6Hz'], '1H', 7.56, 7.56), ('d', ['8.4Hz'], '1H', 7.5, 7.5), ('d', ['1.7Hz'], '1H', 7.43, 7.43), ('d', ['8.4Hz'], '1H', 7.3, 7.3), ('d', ['1.5Hz'], '1H', 7.06, 7.06), ('dd', ['6.6Hz', '1.7Hz'], '1H', 6.97, 6.97), ('dd', ['6.6Hz', '1.7Hz'], '1H... | 11 | 10 | 11 |
10.1039_c6ob02285e | C(C#N)C1(c2c[nH]c3cc(Cl)ccc23)Nc2cc(Cl)ccc2C1=O | 3 | 3 | [0.37999581 0.34843753 0.61528393 0.41523438] | [0.14802163 0.42265628 0.84836274 0.56328128] | 13C NMR | 100 MHz | DMSO-d6 | 198.8, 161.9, 143.6, 137.7, 126.9, 126.8, 125.9, 123.4, 121.3, 120.0, 119.0, 117.9, 117.0, 112.0, 111.9, 111.4, 66.4, 25.8 | null | [(198.8, None, None), (161.9, None, None), (143.6, None, None), (137.7, None, None), (126.9, None, None), (126.8, None, None), (125.9, None, None), (123.4, None, None), (121.3, None, None), (120.0, None, None), (119.0, None, None), (117.9, None, None), (117.0, None, None), (112.0, None, None), (111.9, None, None), (111... | 18 | 18 | 18 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3cc(C)ccc23)Nc2cc(C)ccc2C1=O | 3 | 3 | [0.3650832 0.58984379 0.62853958 0.65703128] | [0.1474693 0.66328129 0.84781045 0.78828129] | 1H NMR | 400 MHz | DMSO-d6 | 11.05 (s, 1H, NH), 8.01 (s, 1H, NH), 7.38 (d, J = 2.0 Hz, 1H, Ar-H), 7.35 (d, J = 8.0 Hz, 1H, Ar-H), 7.14 (s, 1H, Ar-H), 7.12 (s, 1H, Ar-H), 6.81 (s, 1H, Ar-H), 6.71 (d, J = 8.0 Hz, 1H, Ar-H), 6.62 (d, J = 8.0 Hz, 1H, Ar-H), 3.43 (d, J = 16.7 Hz, 1H, CH2), 3.26 (d, J = 16.7 Hz, 1H, CH2), 2.35 (s, 3H, CH3), 2.32 (s, 3H,... | null | [('s', [], '1H', 11.05, 11.05), ('s', [], '1H', 8.01, 8.01), ('d', ['2.0Hz'], '1H', 7.38, 7.38), ('d', ['8.0Hz'], '1H', 7.35, 7.35), ('s', [], '1H', 7.14, 7.14), ('s', [], '1H', 7.12, 7.12), ('s', [], '1H', 6.81, 6.81), ('d', ['8.0Hz'], '1H', 6.71, 6.71), ('d', ['8.0Hz'], '1H', 6.62, 6.62), ('d', ['16.7Hz'], '1H', 3.43... | 17 | 12 | 17 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3cc(C)ccc23)Nc2cc(C)ccc2C1=O | 3 | 3 | [0.3650832 0.58984379 0.62853958 0.65703128] | [0.1474693 0.66328129 0.84781045 0.78828129] | 13C NMR | 100 MHz | DMSO-d6 | 199.5, 162.2, 149.7, 137.7, 131.0, 124.7, 123.7, 122.7, 121.2, 120.3, 119.8, 118.2, 116.2, 112.4, 111.9, 111.6, 66.2, 25.9, 22.6, 21.7 | null | [(199.5, None, None), (162.2, None, None), (149.7, None, None), (137.7, None, None), (131.0, None, None), (124.7, None, None), (123.7, None, None), (122.7, None, None), (121.2, None, None), (120.3, None, None), (119.8, None, None), (118.2, None, None), (116.2, None, None), (112.4, None, None), (111.9, None, None), (111... | 20 | 20 | 20 |
10.1039_c6ob02285e | C(C#N)C1(c2c[nH]c3c(Cl)cccc23)Nc2c(Cl)cccc2C1=O | 3 | 3 | [0.40153628 0.81093751 0.59374349 0.87968753] | [0.14857395 0.88593754 0.84615348 0.89843757] | 1H NMR | 400 MHz | DMSO-d6 | 11.67 (s, 1H, NH), 8.48 (s, 1H, NH), 7.73 (d, J = 7.6 Hz, 1H, Ar-H), 7.60 (d, J = 2.6 Hz, 1H, Ar-H), 7.51 (d, J = 7.6 Hz, 1H, Ar-H), 7.17 (d, J = 7.6 Hz, 1H, Ar-H), 7.12 (d, J = 7.8 Hz, 1H, Ar-H), 6.91 (t, J = 7.8 Hz, 1H, Ar-H), 6.84 (t, J = 7.8 Hz, 1H, Ar-H), 3.57 (d, J = 16.6 Hz, 1H, CH2), 3.47 (d, J = 16.6 Hz, 1H, C... | null | [('s', [], '1H', 11.67, 11.67), ('s', [], '1H', 8.48, 8.48), ('d', ['7.6Hz'], '1H', 7.73, 7.73), ('d', ['2.6Hz'], '1H', 7.6, 7.6), ('d', ['7.6Hz'], '1H', 7.51, 7.51), ('d', ['7.6Hz'], '1H', 7.17, 7.17), ('d', ['7.8Hz'], '1H', 7.12, 7.12), ('t', ['7.8Hz'], '1H', 6.91, 6.91), ('t', ['7.8Hz'], '1H', 6.84, 6.84), ('d', ['1... | 11 | 10 | 11 |
10.1039_c6ob02285e | C(C#N)C1(c2c[nH]c3c(Cl)cccc23)Nc2c(Cl)cccc2C1=O | 3 | 3 | [0.40153628 0.81093751 0.59374349 0.87968753] | [0.14857395 0.88593754 0.84615348 0.89843757] | 13C NMR | 100 MHz | DMSO-d6 | 199.8, 157.6, 137.9, 134.0, 126.6, 126.1, 123.9, 121.6, 120.8, 120.5, 119.6, 118.7, 117.4, 116.8, 116.6, 112.6, 66.2, 25.6 | null | [(199.8, None, None), (157.6, None, None), (137.9, None, None), (134.0, None, None), (126.6, None, None), (126.1, None, None), (123.9, None, None), (121.6, None, None), (120.8, None, None), (120.5, None, None), (119.6, None, None), (118.7, None, None), (117.4, None, None), (116.8, None, None), (116.6, None, None), (112... | 18 | 18 | 18 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3c(Br)cccc23)Nc2c(Br)cccc2C1=O | 4 | 4 | [0.40098396 0.21796876 0.59319115 0.28750001] | [0.14857395 0.29296877 0.84781045 0.41796879] | 1H NMR | 400 MHz | DMSO-d6 | 11.52 (s, 1H, NH), 8.32 (s, 1H, NH), 7.87 (d, J = 7.6 Hz, 1H, Ar-H), 7.57 (s, 1H, Ar-H), 7.55 (d, J = 8.0 Hz, 1H, Ar-H), 7.30 (d, J = 7.6 Hz, 1H, Ar-H), 7.17 (d, J = 8.0 Hz, 1H, Ar-H), 6.86 (t, J = 7.7 Hz, 1H, Ar-H), 6.78 (t, J = 7.7 Hz, 1H, Ar-H), 3.59 (d, J = 16.6 Hz, 1H, CH2), 3.47 (d, J = 16.6 Hz, 1H, CH2) | null | [('s', [], '1H', 11.52, 11.52), ('s', [], '1H', 8.32, 8.32), ('d', ['7.6Hz'], '1H', 7.87, 7.87), ('s', [], '1H', 7.57, 7.57), ('d', ['8.0Hz'], '1H', 7.55, 7.55), ('d', ['7.6Hz'], '1H', 7.3, 7.3), ('d', ['8.0Hz'], '1H', 7.17, 7.17), ('t', ['7.7Hz'], '1H', 6.86, 6.86), ('t', ['7.7Hz'], '1H', 6.78, 6.78), ('d', ['16.6Hz']... | 11 | 10 | 11 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3c(Br)cccc23)Nc2c(Br)cccc2C1=O | 4 | 4 | [0.40098396 0.21796876 0.59319115 0.28750001] | [0.14857395 0.29296877 0.84781045 0.41796879] | 13C NMR | 100 MHz | DMSO-d6 | 200.0, 158.9, 141.0, 135.4, 126.3, 126.1, 124.6, 124.4, 121.1, 120.4, 120.0, 119.2, 117.4, 112.7, 105.2, 105.1, 66.2, 25.5 | null | [(200.0, None, None), (158.9, None, None), (141.0, None, None), (135.4, None, None), (126.3, None, None), (126.1, None, None), (124.6, None, None), (124.4, None, None), (121.1, None, None), (120.4, None, None), (120.0, None, None), (119.2, None, None), (117.4, None, None), (112.7, None, None), (105.2, None, None), (105... | 18 | 18 | 18 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3c(C)cccc23)Nc2c(C)cccc2C1=O | 4 | 4 | [0.38993757 0.44765626 0.60423754 0.52109377] | [0.14802163 0.53359376 0.84946742 0.65781256] | 1H NMR | 400 MHz | CDCl3 | 8.36 (s, 1H, NH), 7.56 (d, J = 7.8 Hz, 1H, Ar-H), 7.42 (d, J = 7.1 Hz, 1H, Ar-H), 7.29 (s, 1H, Ar-H), 7.17 (d, J = 7.5 Hz, 1H, Ar-H), 7.02-6.96 (m, 2H, Ar-H), 6.91 (t, J = 7.5 Hz, 1H, Ar-H), 5.21 (s, 1H, NH), 3.40 (d, J = 16.6 Hz, 1H, CH2), 3.01 (d, J = 16.6 Hz, 1H, CH2), 2.45 (s, 3H, CH3), 2.29 (s, 3H, CH3) | null | [('s', [], '1H', 8.36, 8.36), ('d', ['7.8Hz'], '1H', 7.56, 7.56), ('d', ['7.1Hz'], '1H', 7.42, 7.42), ('s', [], '1H', 7.29, 7.29), ('d', ['7.5Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 7.02, 6.96), ('t', ['7.5Hz'], '1H', 6.91, 6.91), ('s', [], '1H', 5.21, 5.21), ('d', ['16.6Hz'], '1H', 3.4, 3.4), ('d', ['16.6Hz'], '1H', ... | 17 | 12 | 17 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3c(C)cccc23)Nc2c(C)cccc2C1=O | 4 | 4 | [0.38993757 0.44765626 0.60423754 0.52109377] | [0.14802163 0.53359376 0.84946742 0.65781256] | 13C NMR | 100 MHz | CDCl3 | 199.7, 159.6, 138.4, 136.5, 123.9, 123.4, 122.9, 122.7, 122.2, 121.2, 120.9, 120.6, 119.2, 116.9, 116.7, 112.0, 65.9, 26.7, 16.5, 15.7 | null | [(199.7, None, None), (159.6, None, None), (138.4, None, None), (136.5, None, None), (123.9, None, None), (123.4, None, None), (122.9, None, None), (122.7, None, None), (122.2, None, None), (121.2, None, None), (120.9, None, None), (120.6, None, None), (119.2, None, None), (116.9, None, None), (116.7, None, None), (112... | 20 | 20 | 20 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3c(OC)cccc23)Nc2c(OC)cccc2C1=O | 4 | 4 | [0.37889118 0.68867192 0.61638856 0.76132818] | [0.1474693 0.77421878 0.84836274 0.89921878] | 1H NMR | 400 MHz | DMSO-d6 | 11.29 (s, 1H, NH), 7.92 (s, 1H, NH), 7.35 (d, J = 2.3 Hz, 1H, Ar-H), 7.16 (d, J = 7.8 Hz, 1H, Ar-H), 7.07 (d, J = 7.8 Hz, 1H, Ar-H), 6.80-6.73 (m, 3H, Ar-H), 6.68 (dd, J = 5.6, 2.3 Hz, 1H, Ar-H), 3.90 (s, 3H, OCH3), 3.86 (s, 3H, OCH3), 3.43 (d, J = 16.6 Hz, 1H, CH2), 3.36 (d, J = 16.6 Hz, 1H, CH2) | null | [('s', [], '1H', 11.29, 11.29), ('s', [], '1H', 7.92, 7.92), ('d', ['2.3Hz'], '1H', 7.35, 7.35), ('d', ['7.8Hz'], '1H', 7.16, 7.16), ('d', ['7.8Hz'], '1H', 7.07, 7.07), ('m', [], '3H', 6.8, 6.73), ('dd', ['5.6Hz', '2.3Hz'], '1H', 6.68, 6.68), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 3.86, 3.86), ('d', ['16.6Hz'], '1H... | 17 | 12 | 17 |
10.1039_c6ob02285e | C(#N)CC1(c2c[nH]c3c(OC)cccc23)Nc2c(OC)cccc2C1=O | 4 | 4 | [0.37889118 0.68867192 0.61638856 0.76132818] | [0.1474693 0.77421878 0.84836274 0.89921878] | 13C NMR | 100 MHz | DMSO-d6 | 200.5, 153.0, 146.7, 146.3, 127.3, 126.2, 124.1, 120.0, 119.1, 118.8, 117.7, 117.5, 116.0, 112.7, 112.3, 102.3, 66.1, 56.0, 55.6, 25.6 | null | [(200.5, None, None), (153.0, None, None), (146.7, None, None), (146.3, None, None), (127.3, None, None), (126.2, None, None), (124.1, None, None), (120.0, None, None), (119.1, None, None), (118.8, None, None), (117.7, None, None), (117.5, None, None), (116.0, None, None), (112.7, None, None), (112.3, None, None), (102... | 20 | 20 | 20 |
10.1039_c6ob02285e | C(C#N)C1(c2c[nH]c3c(OCc4ccccc4)cccc23)Nc2c(OCc3ccccc3)cccc2C1=O | 5 | 5 | [0.38993757 0.10644532 0.6064468 0.17578127] | [0.14636467 0.18173828 0.84891508 0.32460939] | 1H NMR | 400 MHz | DMSO-d6 | 11.33 (d, J = 2.0 Hz, 1H, NH), 8.00 (s, 1H, NH), 7.57-7.49 (m, 4H, Ar-H), 7.42-7.36 (m, 5H, Ar-H), 7.32 (t, J = 6.0 Hz, 2H, Ar-H), 7.25 (d, J = 7.8 Hz, 1H, Ar-H), 7.08 (d, J = 7.8 Hz, 1H, Ar-H), 6.75-6.68 (m, 4H, Ar-H), 5.27 (s, 2H, OCH2), 5.22 (s, 2H, OCH2), 3.43 (d, J = 16.7 Hz, 1H, CH2), 3.36 (d, J = 16.7 Hz, 1H, CH... | null | [('d', ['2.0Hz'], '1H', 11.33, 11.33), ('s', [], '1H', 8.0, 8.0), ('m', [], '4H', 7.57, 7.49), ('m', [], '5H', 7.42, 7.36), ('t', ['6.0Hz'], '2H', 7.32, 7.32), ('d', ['7.8Hz'], '1H', 7.25, 7.25), ('d', ['7.8Hz'], '1H', 7.08, 7.08), ('m', [], '4H', 6.75, 6.68), ('s', [], '2H', 5.27, 5.27), ('s', [], '2H', 5.22, 5.22), (... | 25 | 18 | 25 |
10.1039_c6ob02285e | C(C#N)C1(c2c[nH]c3c(OCc4ccccc4)cccc23)Nc2c(OCc3ccccc3)cccc2C1=O | 5 | 5 | [0.38993757 0.10644532 0.6064468 0.17578127] | [0.14636467 0.18173828 0.84891508 0.32460939] | 13C NMR | 100 MHz | DMSO-d6 | 200.5, 153.3, 145.6, 145.1, 137.7, 137.2, 128.9, 128.8, 128.3, 128.2, 128.0, 127.9, 127.6, 127.5, 126.4, 124.3, 112.0, 119.4, 119.2, 118.8, 116.4, 112.8, 112.4, 103.8, 69.9, 69.6, 66.2, 25.6 | null | [(200.5, None, None), (153.3, None, None), (145.6, None, None), (145.1, None, None), (137.7, None, None), (137.2, None, None), (128.9, None, None), (128.8, None, None), (128.3, None, None), (128.2, None, None), (128.0, None, None), (127.9, None, None), (127.6, None, None), (127.5, None, None), (126.4, None, None), (124... | 32 | 28 | 28 |
10.1039_c6ob02285e | COC(=O)c1cccc2c1C(=O)C1(CC#N)c3c[nH]c4cccc(c34)C(=O)N21 | 5 | 5 | [0.38993757 0.36835938 0.60755148 0.45195315] | [0.14636467 0.45937501 0.84781045 0.58515629] | 1H NMR | 400 MHz | DMSO-d6 | 11.73 (s, 1H, NH), 8.73 (d, J = 8.5 Hz, 1H, NH), 7.92 (t, J = 8.0 Hz, 1H, Ar-H), 7.72 (s, 1H, Ar-H), 7.71 (d, J = 7.7 Hz, 2H, Ar-H), 7.48 (d, J = 7.4 Hz, 1H, Ar-H), 7.37 (t, J = 7.7 Hz, 1H, Ar-H), 3.89 (s, 3H, OCH3), 3.46 (d, J = 16.7 Hz, 1H, CH2), 3.37 (d, J = 16.7 Hz, 1H, CH2) | null | [('s', [], '1H', 11.73, 11.73), ('d', ['8.5Hz'], '1H', 8.73, 8.73), ('t', ['8.0Hz'], '1H', 7.92, 7.92), ('s', [], '1H', 7.72, 7.72), ('d', ['7.7Hz'], '2H', 7.71, 7.71), ('d', ['7.4Hz'], '1H', 7.48, 7.48), ('t', ['7.7Hz'], '1H', 7.37, 7.37), ('s', [], '3H', 3.89, 3.89), ('d', ['16.7Hz'], '1H', 3.46, 3.46), ('d', ['16.7H... | 13 | 10 | 13 |
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