Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_d1ob01910d | c1(C)oc(N(C)S(C)(=O)=O)c(CCCC)c1C | 5 | 5 | [0.09618435 0.7058594 0.20701748 0.75664065] | [0.09342044 0.78984378 0.90601242 0.88984379] | 1H NMR | 400 MHz | CDCl3 | 3.20 (s, 3H), 2.99 (s, 3H), 2.33 (t, J = 7.9 Hz, 2H), 2.13 (s, 3H), 1.85 (s, 3H), 1.50-1.29 (m, 4H), 0.91 (t, J = 7.4 Hz, 3H) | null | [('s', [], '3H', 3.2, 3.2), ('s', [], '3H', 2.99, 2.99), ('t', ['7.9Hz'], '2H', 2.33, 2.33), ('s', [], '3H', 2.13, 2.13), ('s', [], '3H', 1.85, 1.85), ('m', [], '4H', 1.5, 1.29), ('t', ['7.4Hz'], '3H', 0.91, 0.91)] | 21 | 8 | 21 |
10.1039_d1ob01910d | c1(C)oc(N(C)S(C)(=O)=O)c(CCCC)c1C | 5 | 5 | [0.09618435 0.7058594 0.20701748 0.75664065] | [0.09342044 0.78984378 0.90601242 0.88984379] | 13C NMR | 100 MHz | CDCl3 | 144.9, 139.8, 122.3, 115.8, 38.4, 37.5, 31.4, 23.2, 22.8, 14.0, 11.6, 8.7 | null | [(144.9, None, None), (139.8, None, None), (122.3, None, None), (115.8, None, None), (38.4, None, None), (37.5, None, None), (31.4, None, None), (23.2, None, None), (22.8, None, None), (14.0, None, None), (11.6, None, None), (8.7, None, None)] | 12 | 12 | 12 |
10.1039_d1ob01910d | C(Cc1c(C)oc(N(C)S(=O)(=O)c2ccc(C)cc2)c1CCCC)c1ccccc1 | 6 | 6 | [0.0978427 0.17646485 0.22000789 0.23828127] | [0.09342044 0.27734377 0.90656513 0.46171878] | 13C NMR | 100 MHz | CDCl3 | 145.5, 143.7, 141.7, 140.3, 135.3, 129.4, 128.8, 128.4, 128.2, 126.0, 121.7, 119.1, 37.9, 36.7, 31.8, 26.2, 23.3, 22.9, 21.7, 14.0, 11.3 | null | [(145.5, None, None), (143.7, None, None), (141.7, None, None), (140.3, None, None), (135.3, None, None), (129.4, None, None), (128.8, None, None), (128.4, None, None), (128.2, None, None), (126.0, None, None), (121.7, None, None), (119.1, None, None), (37.9, None, None), (36.7, None, None), (31.8, None, None), (26.2, ... | 25 | 21 | 21 |
10.1039_d1ob01910d | c1(C)oc(N(C)S(=O)(=O)c2ccc(C)cc2)c(CCCC)c1-c1ccccc1 | 6 | 6 | [0.09853368 0.49296878 0.21074877 0.56328128] | [0.09342044 0.59804689 0.90656513 0.78085943] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 8.1 Hz, 2H), 7.40-7.39 (m, 2H), 7.33-7.31 (m, 3H), 7.27-7.26 (m, 2H), 3.13 (s, 3H), 2.44-2.41 (m, 5H), 2.14 (s, 3H), 1.30-1.13 (m, 4H), 0.76 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.1Hz'], '2H', 7.74, 7.74), ('m', [], '2H', 7.4, 7.39), ('m', [], '3H', 7.33, 7.31), ('m', [], '2H', 7.27, 7.26), ('s', [], '3H', 3.13, 3.13), ('m', [], '5H', 2.44, 2.41), ('s', [], '3H', 2.14, 2.14), ('m', [], '4H', 1.3, 1.13), ('t', ['7.2Hz'], '3H', 0.76, 0.76)] | 27 | 12 | 27 |
10.1039_d1ob01910d | c1(C)oc(N(C)S(=O)(=O)c2ccc(C)cc2)c(CCCC)c1-c1ccccc1 | 6 | 6 | [0.09853368 0.49296878 0.21074877 0.56328128] | [0.09342044 0.59804689 0.90656513 0.78085943] | 13C NMR | 100 MHz | CDCl3 | 145.6, 143.8, 140.9, 135.4, 133.7, 129.5, 129.3, 128.4, 128.2, 126.9, 122.9, 121.6, 38.0, 31.0, 23.1, 22.6, 21.7, 13.8, 12.2 | null | [(145.6, None, None), (143.8, None, None), (140.9, None, None), (135.4, None, None), (133.7, None, None), (129.5, None, None), (129.3, None, None), (128.4, None, None), (128.2, None, None), (126.9, None, None), (122.9, None, None), (121.6, None, None), (38.0, None, None), (31.0, None, None), (23.1, None, None), (22.6, ... | 23 | 19 | 19 |
10.1039_d1ob01910d | c1(C)oc(N(C)S(=O)(=O)c2ccc(C)cc2)c(CCCC)c1-c1ccc(OC)cc1 | 6 | 7 | [0.0979809 0.80781254 0.23728238 0.89218756] | [0.09342044 0.12773439 0.90656513 0.3125 ] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 8.1 Hz, 2H), 7.32 (d, J = 8.1 Hz, 2H), 7.18 (d, J = 8.1 Hz, 2H), 6.93 (d, J = 8.1 Hz, 2H), 3.84 (s, 3H), 3.11 (s, 3H), 2.45 (s, 3H), 2.39 (t, J = 7.6 Hz, 2H), 2.11 (s, 3H), 1.30-1.13 (m, 4H), 0.77 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.1Hz'], '2H', 7.73, 7.73), ('d', ['8.1Hz'], '2H', 7.32, 7.32), ('d', ['8.1Hz'], '2H', 7.18, 7.18), ('d', ['8.1Hz'], '2H', 6.93, 6.93), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.11, 3.11), ('s', [], '3H', 2.45, 2.45), ('t', ['7.6Hz'], '2H', 2.39, 2.39), ('s', [], '3H', 2.11, 2.11), ('m', [], '4H', 1.3, 1.... | 29 | 12 | 29 |
10.1039_d1ob01910d | c1(C)oc(N(C)S(=O)(=O)c2ccc(C)cc2)c(CCCC)c1-c1ccc(OC)cc1 | 6 | 7 | [0.0979809 0.80781254 0.23728238 0.89218756] | [0.09342044 0.12773439 0.90656513 0.3125 ] | 13C NMR | 100 MHz | CDCl3 | 158.6, 145.4, 143.8, 140.7, 135.5, 130.5, 129.5, 128.3, 125.9, 122.5, 121.8, 113.9, 55.3, 38.0, 31.1, 23.2, 22.6, 21.7, 13.9, 12.2 | null | [(158.6, None, None), (145.4, None, None), (143.8, None, None), (140.7, None, None), (135.5, None, None), (130.5, None, None), (129.5, None, None), (128.3, None, None), (125.9, None, None), (122.5, None, None), (121.8, None, None), (113.9, None, None), (55.3, None, None), (38.0, None, None), (31.1, None, None), (23.2, ... | 24 | 20 | 20 |
10.1039_d1ob01910d | c1(C(=O)OC)ccc(-c2c(C)oc(N(C)S(=O)(=O)c3ccc(C)cc3)c2CCCC)cc1 | 7 | 7 | [0.09749721 0.34687501 0.25234572 0.43164066] | [0.09342044 0.46992192 0.90656513 0.65273439] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 8.6 Hz, 2H), 7.73 (d, J = 8.6 Hz, 2H), 7.35-7.31 (m, 4H), 3.93 (s, 3H), 3.12 (s, 3H), 2.44-2.41 (m, 5H), 2.14 (s, 3H), 1.24-1.16 (m, 4H), 0.75 (t, J = 7.0 Hz, 3H) | null | [('d', ['8.6Hz'], '2H', 8.07, 8.07), ('d', ['8.6Hz'], '2H', 7.73, 7.73), ('m', [], '4H', 7.35, 7.31), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.12, 3.12), ('m', [], '5H', 2.44, 2.41), ('s', [], '3H', 2.14, 2.14), ('m', [], '4H', 1.24, 1.16), ('t', ['7.0Hz'], '3H', 0.75, 0.75)] | 29 | 12 | 29 |
10.1039_d1ob01910d | C(CCCC#CN(C)S(=O)(=O)c1ccc(C)cc1)O[Si](C(C)C)(C(C)C)C(C)C | 8 | 8 | [0.60142858 0.32851564 0.77831939 0.37226563] | [0.09286765 0.40546876 0.90656513 0.69687506] | 1H NMR | 400 MHz | CDCl3 | 7.78 (d, J = 8.1 Hz, 2H), 7.34 (d, J = 8.1 Hz, 2H), 3.69-3.67 (m, 2H), 3.01 (s, 3H), 2.45 (s, 3H), 2.28-2.26 (m, 2H), 1.59-1.56 (m, 4H), 1.08-1.05 (m, 21H) | null | [('d', ['8.1Hz'], '2H', 7.78, 7.78), ('d', ['8.1Hz'], '2H', 7.34, 7.34), ('m', [], '2H', 3.69, 3.67), ('s', [], '3H', 3.01, 3.01), ('s', [], '3H', 2.45, 2.45), ('m', [], '2H', 2.28, 2.26), ('m', [], '4H', 1.59, 1.56), ('m', [], '21H', 1.08, 1.05)] | 39 | 10 | 39 |
10.1039_d1ob01910d | N(C)(C#CCCCCBr)S(=O)(=O)c1ccc(C)cc1 | 8 | 8 | [0.70203524 0.75156256 0.85349793 0.79531251] | [0.09286765 0.83281253 0.90545962 0.88906251] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 8.5 Hz, 2H), 7.34 (d, J = 8.5 Hz, 2H), 3.38 (t, J = 6.7 Hz, 2H), 2.98 (s, 3H), 2.43 (s, 3H), 2.26 (t, J = 7.0 Hz, 2H), 1.93-1.84 (m, 2H), 1.63-1.55 (m, 2H) | null | [('d', ['8.5Hz'], '2H', 7.74, 7.74), ('d', ['8.5Hz'], '2H', 7.34, 7.34), ('t', ['6.7Hz'], '2H', 3.38, 3.38), ('s', [], '3H', 2.98, 2.98), ('s', [], '3H', 2.43, 2.43), ('t', ['7.0Hz'], '2H', 2.26, 2.26), ('m', [], '2H', 1.93, 1.84), ('m', [], '2H', 1.63, 1.55)] | 18 | 8 | 18 |
10.1039_d1ob01910d | N(C)(C#CCCCCBr)S(=O)(=O)c1ccc(C)cc1 | 8 | 8 | [0.70203524 0.75156256 0.85349793 0.79531251] | [0.09286765 0.83281253 0.90545962 0.88906251] | 13C NMR | 100 MHz | CDCl3 | 144.6, 133.0, 129.6, 127.7, 75.5, 67.7, 39.3, 33.3, 31.6, 27.3, 21.7, 17.6 | null | [(144.6, None, None), (133.0, None, None), (129.6, None, None), (127.7, None, None), (75.5, None, None), (67.7, None, None), (39.3, None, None), (33.3, None, None), (31.6, None, None), (27.3, None, None), (21.7, None, None), (17.6, None, None)] | 14 | 12 | 12 |
10.1039_d1ob01910d | N(C)(C#CCCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(C)cc1 | 9 | 9 | [0.60529811 0.3746094 0.8109336 0.44257813] | [0.09397322 0.46953128 0.90656513 0.73984381] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.80 (m, 2H), 7.76-7.69 (m, 4H), 7.34 (d, J = 8.1 Hz, 2H), 3.67 (t, J = 7.0 Hz, 2H), 2.99 (s, 3H), 2.42 (s, 3H), 2.29 (t, J = 7.0 Hz, 2H), 1.77-1.69 (m, 2H), 1.55-1.47 (m, 2H) | null | [('m', [], '2H', 7.84, 7.8), ('m', [], '4H', 7.76, 7.69), ('d', ['8.1Hz'], '2H', 7.34, 7.34), ('t', ['7.0Hz'], '2H', 3.67, 3.67), ('s', [], '3H', 2.99, 2.99), ('s', [], '3H', 2.42, 2.42), ('t', ['7.0Hz'], '2H', 2.29, 2.29), ('m', [], '2H', 1.77, 1.69), ('m', [], '2H', 1.55, 1.47)] | 22 | 10 | 22 |
10.1039_d1ob01910d | N(C)(C#CCCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(C)cc1 | 9 | 9 | [0.60529811 0.3746094 0.8109336 0.44257813] | [0.09397322 0.46953128 0.90656513 0.73984381] | 13C NMR | 100 MHz | CDCl3 | 168.5, 144.6, 134.0, 133.2, 132.2, 129.8, 127.9, 123.3, 75.5, 67.9, 39.4, 37.5, 27.8, 26.2, 21.7, 18.1 | null | [(168.5, None, None), (144.6, None, None), (134.0, None, None), (133.2, None, None), (132.2, None, None), (129.8, None, None), (127.9, None, None), (123.3, None, None), (75.5, None, None), (67.9, None, None), (39.4, None, None), (37.5, None, None), (27.8, None, None), (26.2, None, None), (21.7, None, None), (18.1, None... | 22 | 16 | 16 |
10.1039_d1ob01910d | C(#CN(CCCC=C)S(=O)(=O)c1ccc(C)cc1)CCCC | 9 | 10 | [0.67550162 0.78984378 0.76615811 0.84296879] | [0.09342044 0.10546876 0.90656513 0.3125 ] | 1H NMR | 400 MHz | CDCl3 | 7.76 (d, J = 8.5 Hz, 2H), 7.31 (d, J = 8.5 Hz, 2H), 5.80-5.70 (m, 1H), 5.01-4.97 (m, 2H), 3.25 (t, J = 7.2 Hz, 2H), 2.43 (s, 3H), 2.24 (t, J = 7.0 Hz, 2H), 2.07 (q, J = 7.2 Hz, 2H), 1.74-1.67 (m, 2H), 1.48-1.30 (m, 4H), 0.88 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.76, 7.76), ('d', ['8.5Hz'], '2H', 7.31, 7.31), ('m', [], '1H', 5.8, 5.7), ('m', [], '2H', 5.01, 4.97), ('t', ['7.2Hz'], '2H', 3.25, 3.25), ('s', [], '3H', 2.43, 2.43), ('t', ['7.0Hz'], '2H', 2.24, 2.24), ('q', ['7.2Hz'], '2H', 2.07, 2.07), ('m', [], '2H', 1.74, 1.67), ('m', [], '4H', 1.48, 1.3... | 25 | 12 | 25 |
10.1039_d1ob01910d | C(#CN(CCCC=C)S(=O)(=O)c1ccc(C)cc1)CCCC | 9 | 10 | [0.67550162 0.78984378 0.76615811 0.84296879] | [0.09342044 0.10546876 0.90656513 0.3125 ] | 13C NMR | 100 MHz | CDCl3 | 144.3, 137.3, 134.6, 129.7, 127.7, 115.5, 73.1, 70.2, 50.9, 31.1, 30.4, 27.0, 21.9, 21.7, 18.2, 13.6 | null | [(144.3, None, None), (137.3, None, None), (134.6, None, None), (129.7, None, None), (127.7, None, None), (115.5, None, None), (73.1, None, None), (70.2, None, None), (50.9, None, None), (31.1, None, None), (30.4, None, None), (27.0, None, None), (21.9, None, None), (21.7, None, None), (18.2, None, None), (13.6, None, ... | 18 | 16 | 16 |
10.1039_d1ob01910d | C(C)(=C=C)C(CCCC)C(=O)N(C)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.60750922 0.36562501 0.7191715 0.41914063] | [0.09286765 0.44843751 0.90656513 0.6328125 ] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 8.4 Hz, 2H), 7.29 (d, J = 8.4 Hz, 2H), 4.59-4.50 (m, 2H), 3.46 (t, J = 7.2 Hz, 1H), 3.34 (s, 3H), 2.40 (s, 3H), 1.72-1.63 (m, 1H), 1.57-1.49 (m, 4H), 1.24-1.09 (m, 4H), 0.81 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.79, 7.79), ('d', ['8.4Hz'], '2H', 7.29, 7.29), ('m', [], '2H', 4.59, 4.5), ('t', ['7.2Hz'], '1H', 3.46, 3.46), ('s', [], '3H', 3.34, 3.34), ('s', [], '3H', 2.4, 2.4), ('m', [], '1H', 1.72, 1.63), ('m', [], '4H', 1.57, 1.49), ('m', [], '4H', 1.24, 1.09), ('t', ['7.2Hz'], '3H', 0.81, 0.81)] | 25 | 11 | 25 |
10.1039_d1ob01910d | C(C)(=C=C)C(CCCC)C(=O)N(C)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.60750922 0.36562501 0.7191715 0.41914063] | [0.09286765 0.44843751 0.90656513 0.6328125 ] | 13C NMR | 100 MHz | CDCl3 | 207.1, 173.2, 144.7, 136.5, 129.6, 127.9, 96.5, 75.3, 49.2, 33.2, 30.0, 29.6, 22.6, 21.6, 15.9, 14.0 | null | [(207.1, None, None), (173.2, None, None), (144.7, None, None), (136.5, None, None), (129.6, None, None), (127.9, None, None), (96.5, None, None), (75.3, None, None), (49.2, None, None), (33.2, None, None), (30.0, None, None), (29.6, None, None), (22.6, None, None), (21.6, None, None), (15.9, None, None), (14.0, None, ... | 18 | 16 | 16 |
10.1039_d1ob01910d | C(CCCC)C(=O)N(C)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.65781255 0.69296881 0.75289132 0.73671876] | [0.09342044 0.76875004 0.90656513 0.88906251] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 8.5 Hz, 2H), 7.34 (d, J = 8.5 Hz, 2H), 3.30 (s, 3H), 2.63 (t, J = 7.4 Hz, 2H), 2.44 (s, 3H), 1.61-1.53 (m, 2H), 1.27-1.21 (m, 4H), 0.85 (t, J = 7.0 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.77, 7.77), ('d', ['8.5Hz'], '2H', 7.34, 7.34), ('s', [], '3H', 3.3, 3.3), ('t', ['7.4Hz'], '2H', 2.63, 2.63), ('s', [], '3H', 2.44, 2.44), ('m', [], '2H', 1.61, 1.53), ('m', [], '4H', 1.27, 1.21), ('t', ['7.0Hz'], '3H', 0.85, 0.85)] | 21 | 9 | 21 |
10.1039_d1ob01910d | C(CCCC)C(=O)N(C)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.65781255 0.69296881 0.75289132 0.73671876] | [0.09342044 0.76875004 0.90656513 0.88906251] | 13C NMR | 100 MHz | CDCl3 | 173.6, 144.9, 136.6, 130.0, 127.5, 36.6, 33.2, 31.3, 24.5, 22.5, 21.8, 14.0 | null | [(173.6, None, None), (144.9, None, None), (136.6, None, None), (130.0, None, None), (127.5, None, None), (36.6, None, None), (33.2, None, None), (31.3, None, None), (24.5, None, None), (22.5, None, None), (21.8, None, None), (14.0, None, None)] | 14 | 12 | 12 |
10.1039_d1ob01910d | c1(C)cc2c(c(CCCC)c1C)N(S(=O)(=O)c1ccc(C)cc1)CCC2 | 11 | 11 | [0.58318676 0.56054691 0.69484904 0.61367189] | [0.09342044 0.640625 0.90601242 0.80390629] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 8.1 Hz, 2H), 7.22 (d, J = 8.1 Hz, 2H), 6.65 (s, 1H), 4.07-4.04 (m, 1H), 3.40-3.38 (m, 1H), 3.28-3.25 (m, 1H), 2.71-2.68 (m, 1H), 2.41 (s, 3H), 2.24 (s, 6H), 2.16-2.13 (m, 1H), 1.97-1.96 (m, 1H), 1.46-1.29 (m, 6H), 0.90 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.1Hz'], '2H', 7.53, 7.53), ('d', ['8.1Hz'], '2H', 7.22, 7.22), ('s', [], '1H', 6.65, 6.65), ('m', [], '1H', 4.07, 4.04), ('m', [], '1H', 3.4, 3.38), ('m', [], '1H', 3.28, 3.25), ('m', [], '1H', 2.71, 2.68), ('s', [], '3H', 2.41, 2.41), ('s', [], '6H', 2.24, 2.24), ('m', [], '1H', 2.16, 2.13), ('m', [], '1H', ... | 29 | 13 | 29 |
10.1039_d1ob01910d | c1(C)cc2c(c(CCCC)c1C)N(S(=O)(=O)c1ccc(C)cc1)CCC2 | 11 | 11 | [0.58318676 0.56054691 0.69484904 0.61367189] | [0.09342044 0.640625 0.90601242 0.80390629] | 13C NMR | 100 MHz | CDCl3 | 143.5, 141.2, 137.5, 136.3, 135.2, 134.1, 134.0, 129.6, 127.8, 127.0, 46.0, 32.5, 29.0, 25.5, 23.8, 22.9, 21.7, 20.9, 16.1, 14.2 | null | [(143.5, None, None), (141.2, None, None), (137.5, None, None), (136.3, None, None), (135.2, None, None), (134.1, None, None), (134.0, None, None), (129.6, None, None), (127.8, None, None), (127.0, None, None), (46.0, None, None), (32.5, None, None), (29.0, None, None), (25.5, None, None), (23.8, None, None), (22.9, No... | 22 | 20 | 20 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c(-c2ccccc2)n1 | 2 | 2 | [0.43412313 0.13769532 0.56115661 0.25566407] | [0.1474693 0.26953127 0.84946742 0.44921879] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 4.42 (q, J = 7.2 Hz, 2H), 7.27 (t, J = 7.2 Hz, 2H), 7.31-7.34 (m, 3H), 7.41 (d, J = 7.2 Hz, 2H), 7.49 (t, J = 7.8 Hz, 2H), 7.60 (t, J = 7.8 Hz, 1H), 7.77 (d, J = 7.2 Hz, 2H), 7.83 (d, J = 7.2 Hz, 2H), 7.89 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('q', ['7.2Hz'], '2H', 4.42, 4.42), ('t', ['7.2Hz'], '2H', 7.27, 7.27), ('m', [], '3H', 7.34, 7.31), ('d', ['7.2Hz'], '2H', 7.41, 7.41), ('t', ['7.8Hz'], '2H', 7.49, 7.49), ('t', ['7.8Hz'], '1H', 7.6, 7.6), ('d', ['7.2Hz'], '2H', 7.77, 7.77), ('d', ['7.2Hz'], '2H', 7.83, 7.83), ('s', ... | 20 | 11 | 20 |
10.1002_adsc.201700447 | C(c1ccc(-n2cc(C(OCC)=O)nc2-c2ccc(Cl)cc2)cc1)(c1ccccc1)=O | 2 | 2 | [0.40098396 0.51796876 0.59484812 0.63515626] | [0.14691699 0.64921878 0.84836274 0.83046876] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 4.42 (q, J = 7.2 Hz, 2H), 7.25-7.27 (m, 2H), 7.32-7.33 (m, 2H), 7.35-7.37 (m, 2H), 7.50 (t, J = 7.8 Hz, 2H), 7.60-7.62 (m, 1H), 7.77-7.78 (m, 2H), 7.86-7.88 (m, 3H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('q', ['7.2Hz'], '2H', 4.42, 4.42), ('m', [], '2H', 7.27, 7.25), ('m', [], '2H', 7.33, 7.32), ('m', [], '2H', 7.37, 7.35), ('t', ['7.8Hz'], '2H', 7.5, 7.5), ('m', [], '1H', 7.62, 7.6), ('m', [], '2H', 7.78, 7.77), ('m', [], '3H', 7.88, 7.86)] | 19 | 10 | 19 |
10.1002_adsc.201700447 | Brc1ccc(-c2nc(C(OCC)=O)cn2-c2ccc(C(=O)c3ccccc3)cc2)cc1 | 3 | 3 | [0.40043165 0.09106446 0.59484812 0.20937501] | [0.1474693 0.22304689 0.84891508 0.40390627] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.0 Hz, 3H), 4.42 (q, J = 7.0 Hz, 2H), 7.29-7.30 (m, 2H), 7.32 (d, J = 8.4 Hz, 2H), 7.40-7.42 (m, 2H), 7.50 (t, J = 7.8 Hz, 2H), 7.61 (t, J = 7.8 Hz, 1H), 7.77 (d, J = 7.8 Hz, 2H), 7.86 (d, J = 8.4 Hz, 2H), 7.88 (s, 1H) | null | [('t', ['7.0Hz'], '3H', 1.4, 1.4), ('q', ['7.0Hz'], '2H', 4.42, 4.42), ('m', [], '2H', 7.3, 7.29), ('d', ['8.4Hz'], '2H', 7.32, 7.32), ('m', [], '2H', 7.42, 7.4), ('t', ['7.8Hz'], '2H', 7.5, 7.5), ('t', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['7.8Hz'], '2H', 7.77, 7.77), ('d', ['8.4Hz'], '2H', 7.86, 7.86), ('s', [], '1H',... | 19 | 10 | 19 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c(-c2ccc(C)cc2)n1 | 3 | 3 | [0.39877468 0.47109376 0.59705738 0.58906254] | [0.14802163 0.60234378 0.85112439 0.81015631] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 2.31 (s, 3H), 4.42 (q, J = 7.2 Hz, 2H), 7.07 (d, J = 8.4 Hz, 2H), 7.29 (d, J = 7.8 Hz, 2H), 7.31 (d, J = 8.4 Hz, 2H), 7.49 (t, J = 7.8 Hz, 2H), 7.61 (t, J = 7.8 Hz, 1H), 7.77 (d, J = 7.8 Hz, 2H), 7.84 (d, J = 8.4 Hz, 2H), 7.87 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('s', [], '3H', 2.31, 2.31), ('q', ['7.2Hz'], '2H', 4.42, 4.42), ('d', ['8.4Hz'], '2H', 7.07, 7.07), ('d', ['7.8Hz'], '2H', 7.29, 7.29), ('d', ['8.4Hz'], '2H', 7.31, 7.31), ('t', ['7.8Hz'], '2H', 7.49, 7.49), ('t', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['7.8Hz'], '2H', 7.77, 7.77), ('d'... | 22 | 11 | 22 |
10.1002_adsc.201700447 | C(c1ccc(-n2cc(C(OCC)=O)nc2-c2ccc(OC)cc2)cc1)(c1ccccc1)=O | 4 | 4 | [0.3938038 0.09116211 0.6036852 0.20957032] | [0.1474693 0.22265627 0.85057205 0.42968754] | 1H NMR | 600 MHz | CDCl3 | 1.39 (t, J = 7.2 Hz, 3H), 3.78 (s, 3H), 4.41 (q, J = 7.2 Hz, 2H), 6.78 (d, J = 8.4 Hz, 2H), 7.32 (d, J = 8.4 Hz, 2H), 7.34 (d, J = 8.4 Hz, 2H), 7.49 (t, J = 7.8 Hz, 2H), 7.60 (t, J = 7.2 Hz, 1H), 7.77 (d, J = 7.8 Hz, 2H), 7.84 (d, J = 8.4 Hz, 2H), 7.85 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.39, 1.39), ('s', [], '3H', 3.78, 3.78), ('q', ['7.2Hz'], '2H', 4.41, 4.41), ('d', ['8.4Hz'], '2H', 6.78, 6.78), ('d', ['8.4Hz'], '2H', 7.32, 7.32), ('d', ['8.4Hz'], '2H', 7.34, 7.34), ('t', ['7.8Hz'], '2H', 7.49, 7.49), ('t', ['7.2Hz'], '1H', 7.6, 7.6), ('d', ['7.8Hz'], '2H', 7.77, 7.77), ('d'... | 22 | 11 | 22 |
10.1002_adsc.201700447 | C(=O)(OCC)C1N=C(C2C(OC)=CC=CC=2)N(C2C=CC(C(C3C=CC=CC=3)=O)=CC=2)C=1 | 4 | 4 | [0.41976283 0.49882815 0.57662157 0.61679693] | [0.1474693 0.63125001 0.84891508 0.86484381] | 1H NMR | 500 MHz | CDCl3 | 1.41 (t, J = 7.0 Hz, 3H), 3.28 (s, 3H), 4.42 (q, J = 7.0 Hz, 2H), 6.69 (d, J = 8.0 Hz, 1H), 7.03 (t, J = 7.5 Hz, 1H), 7.24 (d, J = 7.5 Hz, 2H), 7.35 (td, J1 = 8.0 Hz, J2 = 1.5 Hz, 1H), 7.48 (t, J = 7.5 Hz, 2H), 7.60 (t, J = 7.5 Hz, 1H), 7.65 (dd, J1 = 7.5 Hz, J2 = 1.5 Hz, 1H), 7.73 (d, J = 7.5 Hz, 2H), 7.77 (d, J = 7.5... | null | [('t', ['7.0Hz'], '3H', 1.41, 1.41), ('s', [], '3H', 3.28, 3.28), ('q', ['7.0Hz'], '2H', 4.42, 4.42), ('d', ['8.0Hz'], '1H', 6.69, 6.69), ('t', ['7.5Hz'], '1H', 7.03, 7.03), ('d', ['7.5Hz'], '2H', 7.24, 7.24), ('td', "['8.0Hz', '1.5Hz']", '1H', 7.35, 7.35), ('t', ['7.5Hz'], '2H', 7.48, 7.48), ('t', ['7.5Hz'], '1H', 7.6... | 22 | 13 | 22 |
10.1002_adsc.201700447 | C(c1ccc(-n2cc(C(OCC)=O)nc2-c2cccc(Cl)c2)cc1)(c1ccccc1)=O | 5 | 5 | [0.40595484 0.11953126 0.59042955 0.23691408] | [0.1474693 0.25117188 0.84891508 0.43125002] | 1H NMR | 600 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 4.43 (q, J = 7.2 Hz, 2H), 7.18-7.22 (m, 2H), 7.31-7.32 (m, 1H), 7.34-7.35 (m, 2H), 7.50 (t, J = 7.8 Hz, 2H), 7.54-7.55 (m, 1H), 7.62 (t, J = 7.2 Hz, 1H), 7.78-7.79 (m, 2H), 7.87-7.88 (m, 2H), 7.90 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('q', ['7.2Hz'], '2H', 4.43, 4.43), ('m', [], '2H', 7.22, 7.18), ('m', [], '1H', 7.32, 7.31), ('m', [], '2H', 7.35, 7.34), ('t', ['7.8Hz'], '2H', 7.5, 7.5), ('m', [], '1H', 7.55, 7.54), ('t', ['7.2Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.79, 7.78), ('m', [], '2H', 7.88, 7.87), ('s... | 19 | 12 | 19 |
10.1002_adsc.201700447 | C(c1ccc(-n2cc(C(OCC)=O)nc2-c2ccc(OC)c(OC)c2)cc1)(=O)c1ccccc1 | 5 | 5 | [0.39490845 0.49921879 0.60258057 0.61640629] | [0.14857395 0.63046881 0.85057205 0.83906254] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 3.77 (s, 3H), 3.84 (s, 3H), 4.41 (q, J = 7.2 Hz, 2H), 6.69 (d, J = 8.4 Hz, 1H), 6.79 (d, J = 8.4 Hz, 1H), 7.11 (s, 1H), 7.34 (d, J = 8.4 Hz, 2H), 7.49 (t, J = 7.8 Hz, 2H), 7.61 (t, J = 7.8 Hz, 1H), 7.77 (d, J = 7.2 Hz, 2H), 7.85 (d, J = 7.8 Hz, 2H), 7.86 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 3.84, 3.84), ('q', ['7.2Hz'], '2H', 4.41, 4.41), ('d', ['8.4Hz'], '1H', 6.69, 6.69), ('d', ['8.4Hz'], '1H', 6.79, 6.79), ('s', [], '1H', 7.11, 7.11), ('d', ['8.4Hz'], '2H', 7.34, 7.34), ('t', ['7.8Hz'], '2H', 7.49, 7.49), ('t', ['7.8Hz'], '... | 24 | 13 | 24 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c(-c2ccc(C)cc2Br)n1 | 6 | 6 | [0.39877468 0.09121094 0.59760972 0.20957032] | [0.14691699 0.22265627 0.84946742 0.42968754] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 2.32 (s, 3H), 4.41 (q, J = 7.2 Hz, 2H), 7.14 (d, J = 7.8 Hz, 1H), 7.23 (d, J = 8.4 Hz, 2H), 7.29 (s, 1H), 7.40 (d, J = 8.4 Hz, 1H), 7.46 (t, J = 8.4 Hz, 2H), 7.58 (t, J = 7.2 Hz, 1H), 7.72 (d, J = 7.2 Hz, 2H), 7.76 (d, J = 8.4 Hz, 2H), 7.97 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('s', [], '3H', 2.32, 2.32), ('q', ['7.2Hz'], '2H', 4.41, 4.41), ('d', ['7.8Hz'], '1H', 7.14, 7.14), ('d', ['8.4Hz'], '2H', 7.23, 7.23), ('s', [], '1H', 7.29, 7.29), ('d', ['8.4Hz'], '1H', 7.4, 7.4), ('t', ['8.4Hz'], '2H', 7.46, 7.46), ('t', ['7.2Hz'], '1H', 7.58, 7.58), ('d', ['7.2Hz... | 21 | 12 | 21 |
10.1002_adsc.201700447 | C(=O)(OCC)C1N=C(C2C=C(OC)C(OC)=C(OC)C=2)N(C2C=CC(C(C3C=CC=CC=3)=O)=CC=2)C=1 | 6 | 6 | [0.39490845 0.49921879 0.60258057 0.61640629] | [0.14802163 0.63046881 0.85057205 0.81171879] | 1H NMR | 600 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 3.65 (s, 6H), 3.83 (s, 3H), 4.43 (q, J = 7.2 Hz, 2H), 6.63 (s, 2H), 3.37 (d, J = 7.8 Hz, 2H), 7.49 (t, J = 7.8 Hz, 2H), 7.61 (t, J = 7.8 Hz, 1H), 7.75 (d, J = 7.2 Hz, 2H), 7.88 (s, 1H), 7.88 (d, J = 6.6 Hz, 2H) | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('s', [], '6H', 3.65, 3.65), ('s', [], '3H', 3.83, 3.83), ('q', ['7.2Hz'], '2H', 4.43, 4.43), ('s', [], '2H', 6.63, 6.63), ('d', ['7.8Hz'], '2H', 3.37, 3.37), ('t', ['7.8Hz'], '2H', 7.49, 7.49), ('t', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['7.2Hz'], '2H', 7.75, 7.75), ('s', [], '1H', ... | 26 | 11 | 26 |
10.1002_adsc.201700447 | C(c1ccc(-n2cc(C(OCC)=O)nc2-c2ccc3ccccc3c2)cc1)(c1ccccc1)=O | 7 | 7 | [0.39822237 0.09121094 0.59760972 0.20957032] | [0.1474693 0.22304689 0.84836274 0.43007814] | 1H NMR | 600 MHz | CDCl3 | 1.43 (t, J = 7.2 Hz, 3H), 4.46 (q, J = 7.2 Hz, 2H), 7.36 (d, J = 8.4 Hz, 2H), 7.40 (d, J = 8.4 Hz, 1H), 7.46-7.51 (m, 4H), 7.60 (t, J = 7.2 Hz, 1H), 7.73 (t, J = 9.0 Hz, 2H), 7.77-7.80 (m, 3H), 7.84 (d, J = 7.8 Hz, 2H), 7.95 (s, 1H), 8.05 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.43, 1.43), ('q', ['7.2Hz'], '2H', 4.46, 4.46), ('d', ['8.4Hz'], '2H', 7.36, 7.36), ('d', ['8.4Hz'], '1H', 7.4, 7.4), ('m', [], '4H', 7.51, 7.46), ('t', ['7.2Hz'], '1H', 7.6, 7.6), ('t', ['9.0Hz'], '2H', 7.73, 7.73), ('m', [], '3H', 7.8, 7.77), ('d', ['7.8Hz'], '2H', 7.84, 7.84), ('s', [], '1H'... | 22 | 15 | 22 |
10.1002_adsc.201700447 | C(c1ccc(-n2cc(C(OCC)=O)nc2-c2ccco2)cc1)(c1ccccc1)=O | 7 | 7 | [0.42307674 0.48984377 0.57330763 0.60781255] | [0.14802163 0.62109375 0.84946742 0.82734379] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 4.41 (q, J = 7.2 Hz, 2H), 6.37 (dd, J1 = 3.0 Hz, J2 = 1.8 Hz, 1H), 6.55 (d, J = 3.6 Hz, 1H), 7.33 (s, 1H), 7.43 (d, J = 8.4 Hz, 2H), 7.52 (t, J = 7.8 Hz, 2H), 7.63 (t, J = 7.8 Hz, 1H), 7.79 (s, 1H), 7.81 (d, J = 7.2 Hz, 2H), 7.91 (d, J = 8.4 Hz, 2H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('q', ['7.2Hz'], '2H', 4.41, 4.41), ('dd', "['3.0Hz', '1.8Hz']", '1H', 6.37, 6.37), ('d', ['3.6Hz'], '1H', 6.55, 6.55), ('s', [], '1H', 7.33, 7.33), ('d', ['8.4Hz'], '2H', 7.43, 7.43), ('t', ['7.8Hz'], '2H', 7.52, 7.52), ('t', ['7.8Hz'], '1H', 7.63, 7.63), ('s', [], '1H', 7.79, 7.79),... | 18 | 11 | 18 |
10.1002_adsc.201700447 | C(c1ccc(-n2cc(C(OCC)=O)nc2-c2cccs2)cc1)(c1ccccc1)=O | 8 | 8 | [0.42307674 0.09101563 0.57275534 0.20976564] | [0.14802163 0.22265627 0.84946742 0.43125002] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 4.41 (q, J = 7.2 Hz, 2H), 6.90 (dd, J1 = 4.8 Hz, J2 = 3.6 Hz, 1H), 6.93 (dd, J1 = 4.8 Hz, J2 = 1.2 Hz, 1H), 7.29 (dd, J1 = 4.8 Hz, J2 = 1.2 Hz, 1H), 7.46 (d, J = 8.4 Hz, 2H), 7.51 (t, J = 7.2 Hz, 2H), 7.63 (t, J = 7.2 Hz, 1H), 7.79 (s, 1H), 7.81 (d, J = 8.4 Hz, 2H), 7.92 (d, J = 8.4 Hz, 2H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('q', ['7.2Hz'], '2H', 4.41, 4.41), ('dd', "['4.8Hz', '3.6Hz']", '1H', 6.9, 6.9), ('dd', "['4.8Hz', '1.2Hz']", '1H', 6.93, 6.93), ('dd', "['4.8Hz', '1.2Hz']", '1H', 7.29, 7.29), ('d', ['8.4Hz'], '2H', 7.46, 7.46), ('t', ['7.2Hz'], '2H', 7.51, 7.51), ('t', ['7.2Hz'], '1H', 7.63, 7.63),... | 18 | 11 | 18 |
10.1002_adsc.201700447 | C(=O)(OCC)C1N=C(C2N=CC=CC=2)N(C2C=CC(C(C3C=CC=CC=3)=O)=CC=2)C=1 | 8 | 8 | [0.41976283 0.49882815 0.57662157 0.61679693] | [0.14802163 0.63046881 0.84946742 0.83828126] | 1H NMR | 600 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 4.43 (q, J = 7.2 Hz, 2H), 7.20 (dd, J1 = 7.2 Hz, J2 = 5.4 Hz, 1H), 7.36 (d, J = 8.4 Hz, 2H), 7.51 (t, J = 7.8 Hz, 2H), 7.61 (t, J = 7.8 Hz, 1H), 7.75 (td, J1 = 7.8 Hz, J2 = 1.8 Hz, 1H), 7.81 (d, J = 7.2 Hz, 2H), 7.84 (d, J = 8.4 Hz, 2H), 7.88 (s, 1H), 8.16 (d, J = 7.8 Hz, 1H), 8.27 (d, J = 4.2... | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('q', ['7.2Hz'], '2H', 4.43, 4.43), ('dd', "['7.2Hz', '5.4Hz']", '1H', 7.2, 7.2), ('d', ['8.4Hz'], '2H', 7.36, 7.36), ('t', ['7.8Hz'], '2H', 7.51, 7.51), ('t', ['7.8Hz'], '1H', 7.61, 7.61), ('td', "['7.8Hz', '1.8Hz']", '1H', 7.75, 7.75), ('d', ['7.2Hz'], '2H', 7.81, 7.81), ('d', ['8... | 19 | 12 | 19 |
10.1002_adsc.201700447 | C(c1ccc(-n2cc(C(OCC)=O)nc2C(C)(C)C)cc1)(c1ccccc1)=O | 9 | 9 | [0.42970459 0.47109376 0.56612752 0.58906254] | [0.14802163 0.60234378 0.85057205 0.78203128] | 1H NMR | 600 MHz | CDCl3 | 1.28 (s, 9H), 1.36 (t, J = 7.2 Hz, 3H), 4.36 (q, J = 7.2 Hz, 2H), 7.46 (d, J = 8.4 Hz, 2H), 7.53 (t, J = 7.8 Hz, 2H), 7.54 (s, 1H), 7.63-7.65 (m, 1H), 7.81-7.83 (m, 2H), 7.90-7.92 (m, 2H) | null | [('s', [], '9H', 1.28, 1.28), ('t', ['7.2Hz'], '3H', 1.36, 1.36), ('q', ['7.2Hz'], '2H', 4.36, 4.36), ('d', ['8.4Hz'], '2H', 7.46, 7.46), ('t', ['7.8Hz'], '2H', 7.53, 7.53), ('s', [], '1H', 7.54, 7.54), ('m', [], '1H', 7.65, 7.63), ('m', [], '2H', 7.83, 7.81), ('m', [], '2H', 7.92, 7.9)] | 24 | 9 | 24 |
10.1002_adsc.201700447 | C(c1ccc(-n2cc(C(OCC)=O)nc2C2CCCCC2)cc1)(=O)c1ccccc1 | 10 | 10 | [0.41865818 0.09121094 0.5777262 0.20957032] | [0.1474693 0.22304689 0.84891508 0.40390627] | 1H NMR | 600 MHz | CDCl3 | 1.13-1.30 (m, 4H), 1.37 (t, J = 7.2 Hz, 3H), 1.76-1.83 (m, 6H), 2.59-2.64 (m, 1H), 4.39 (q, J = 7.2 Hz, 2H), 7.41 (d, J = 8.4 Hz, 2H), 7.53 (t, J = 7.2 Hz, 2H), 7.63 (t, J = 7.2 Hz, 1H), 7.66 (s, 1H), 7.83 (d, J = 7.2 Hz, 2H), 7.95 (d, J = 8.4 Hz, 2H) | null | [('m', [], '4H', 1.3, 1.13), ('t', ['7.2Hz'], '3H', 1.37, 1.37), ('m', [], '6H', 1.83, 1.76), ('m', [], '1H', 2.64, 2.59), ('q', ['7.2Hz'], '2H', 4.39, 4.39), ('d', ['8.4Hz'], '2H', 7.41, 7.41), ('t', ['7.2Hz'], '2H', 7.53, 7.53), ('t', ['7.2Hz'], '1H', 7.63, 7.63), ('s', [], '1H', 7.66, 7.66), ('d', ['7.2Hz'], '2H', 7... | 26 | 12 | 26 |
10.1002_adsc.201700447 | C(c1ccc(-n2cc(C(OC)=O)nc2-c2ccccc2)cc1)(Oc1ccccc1)=O | 10 | 10 | [0.43136153 0.47109376 0.56391821 0.58906254] | [0.14802163 0.60312502 0.85057205 0.78281256] | 1H NMR | 600 MHz | CDCl3 | 3.94 (s, 3H), 7.28 (t, J = 7.2 Hz, 2H), 7.32-7.35 (m, 3H), 7.41 (d, J = 8.4 Hz, 2H), 7.49 (t, J = 7.8 Hz, 2H), 7.60 (t, J = 7.2 Hz, 1H), 7.77 (d, J = 7.2 Hz, 2H), 7.84 (d, J = 8.4 Hz, 2H), 7.90 (s, 1H) | null | [('s', [], '3H', 3.94, 3.94), ('t', ['7.2Hz'], '2H', 7.28, 7.28), ('m', [], '3H', 7.35, 7.32), ('d', ['8.4Hz'], '2H', 7.41, 7.41), ('t', ['7.8Hz'], '2H', 7.49, 7.49), ('t', ['7.2Hz'], '1H', 7.6, 7.6), ('d', ['7.2Hz'], '2H', 7.77, 7.77), ('d', ['8.4Hz'], '2H', 7.84, 7.84), ('s', [], '1H', 7.9, 7.9)] | 18 | 10 | 18 |
10.1002_adsc.201700447 | c1(-c2nc(C(OCC)=O)cn2-c2ccc(C(OCC)=O)cc2)ccccc1 | 11 | 11 | [0.43467547 0.44218753 0.56170895 0.56250004] | [0.14802163 0.57500003 0.84836274 0.75468753] | 1H NMR | 600 MHz | CDCl3 | 1.38 (t, J = 7.2 Hz, 3H), 1.40 (t, J = 7.2 Hz, 3H), 4.38 (q, J = 7.2 Hz, 2H), 4.42 (q, J = 7.2 Hz, 2H), 7.24-7.28 (m, 4H), 7.31 (t, J = 7.2 Hz, 1H), 7.37 (d, J = 8.4 Hz, 2H), 7.85 (s, 1H), 8.07 (d, J = 8.4 Hz, 2H) | null | [('t', ['7.2Hz'], '3H', 1.38, 1.38), ('t', ['7.2Hz'], '3H', 1.4, 1.4), ('q', ['7.2Hz'], '2H', 4.38, 4.38), ('q', ['7.2Hz'], '2H', 4.42, 4.42), ('m', [], '4H', 7.28, 7.24), ('t', ['7.2Hz'], '1H', 7.31, 7.31), ('d', ['8.4Hz'], '2H', 7.37, 7.37), ('s', [], '1H', 7.85, 7.85), ('d', ['8.4Hz'], '2H', 8.07, 8.07)] | 20 | 10 | 20 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccc(Br)cc2)c(-c2ccccc2)n1 | 12 | 12 | [0.43467547 0.09135742 0.56170895 0.20937501] | [0.1474693 0.22343751 0.84781045 0.37578128] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 4.42 (q, J = 7.2 Hz, 2H), 7.08-7.11 (m, 2H), 7.26-7.29 (m, 2H), 7.31-7.34 (m, 1H), 7.39-7.41(m, 2H), 7.53-7.55 (m, 2H), 7.80 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('q', ['7.2Hz'], '2H', 4.42, 4.42), ('m', [], '2H', 7.11, 7.08), ('m', [], '2H', 7.29, 7.26), ('m', [], '1H', 7.34, 7.31), ('m', [], '2H', 7.41, 7.39), ('m', [], '2H', 7.55, 7.53), ('s', [], '1H', 7.8, 7.8)] | 15 | 8 | 15 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccc(I)cc2)c(-c2ccccc2)n1 | 12 | 12 | [0.43412313 0.44335941 0.56226124 0.56132815] | [0.1474693 0.57500003 0.84946742 0.72734378] | 1H NMR | 600 MHz | CDCl3 | 1.39 (t, J = 7.2 Hz, 3H), 4.41 (q, J = 7.2 Hz, 2H), 6.95-6.96 (m, 2H), 7.26-7.28 (m, 2H), 7.31-7.33 (m, 1H), 7.39-7.40 (m, 2H), 7.72-7.74 (m, 2H), 7.79 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.39, 1.39), ('q', ['7.2Hz'], '2H', 4.41, 4.41), ('m', [], '2H', 6.96, 6.95), ('m', [], '2H', 7.28, 7.26), ('m', [], '1H', 7.33, 7.31), ('m', [], '2H', 7.4, 7.39), ('m', [], '2H', 7.74, 7.72), ('s', [], '1H', 7.79, 7.79)] | 15 | 8 | 15 |
10.1002_adsc.201700447 | c1(-c2nc(C(OCC)=O)cn2-c2ccc(OC)cc2)ccccc1 | 13 | 13 | [0.43467547 0.09135742 0.56170895 0.20937501] | [0.14802163 0.22343751 0.84836274 0.37578128] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 3.84 (s, 3H), 4.42 (q, J = 7.2 Hz, 2H), 6.90-6.91 (m, 2H), 7.13-7.15 (m, 2H), 7.23-7.26 (m, 2H), 7.28-7.30 (m, 1H), 7.42-7.44 (m, 2H), 7.78 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('s', [], '3H', 3.84, 3.84), ('q', ['7.2Hz'], '2H', 4.42, 4.42), ('m', [], '2H', 6.91, 6.9), ('m', [], '2H', 7.15, 7.13), ('m', [], '2H', 7.26, 7.23), ('m', [], '1H', 7.3, 7.28), ('m', [], '2H', 7.44, 7.42), ('s', [], '1H', 7.78, 7.78)] | 18 | 9 | 18 |
10.1002_adsc.201700447 | c1ccc(-c2ccc(-n3cc(C(OCC)=O)nc3-c3ccccc3)cc2)cc1 | 13 | 13 | [0.43467547 0.44296877 0.56226124 0.56171879] | [0.1474693 0.57578127 0.84836274 0.75546881] | 1H NMR | 600 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 4.43 (q, J = 7.2 Hz, 2H), 7.27-7.29 (m, 4H), 7.32 (t, J = 7.2 Hz, 1H), 7.39 (t, J = 7.2 Hz, 1H), 7.47 (t, J = 7.8 Hz, 4H), 7.59 (d, J = 7.2 Hz, 2H), 7.62 (d, J = 8.4 Hz, 2H), 7.87 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('q', ['7.2Hz'], '2H', 4.43, 4.43), ('m', [], '4H', 7.29, 7.27), ('t', ['7.2Hz'], '1H', 7.32, 7.32), ('t', ['7.2Hz'], '1H', 7.39, 7.39), ('t', ['7.8Hz'], '4H', 7.47, 7.47), ('d', ['7.2Hz'], '2H', 7.59, 7.59), ('d', ['8.4Hz'], '2H', 7.62, 7.62), ('s', [], '1H', 7.87, 7.87)] | 20 | 11 | 20 |
10.1002_adsc.201700447 | c1(-c2nc(C(OCC)=O)cn2-c2cccc(C(=O)c3ccccc3)c2)ccccc1 | 14 | 14 | [0.42859994 0.09023438 0.56557518 0.19160157] | [0.14802163 0.20390626 0.85057205 0.38515626] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 4.41 (q, J = 7.2 Hz, 2H), 7.32 (t, J = 7.2 Hz, 2H), 7.36-7.40 (m, 3H), 7.42 (d, J = 7.2 Hz, 2H), 7.49 (d, J = 7.8 Hz, 1H), 7.54-7.57 (m, 4H), 7.59 (t, J = 7.8 Hz, 1H), 7.87 (s, 1H), 7.90 (d, J = 7.8 Hz, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('q', ['7.2Hz'], '2H', 4.41, 4.41), ('t', ['7.2Hz'], '2H', 7.32, 7.32), ('m', [], '3H', 7.4, 7.36), ('d', ['7.2Hz'], '2H', 7.42, 7.42), ('d', ['7.8Hz'], '1H', 7.49, 7.49), ('m', [], '4H', 7.57, 7.54), ('t', ['7.8Hz'], '1H', 7.59, 7.59), ('s', [], '1H', 7.87, 7.87), ('d', ['7.8Hz'], '1... | 20 | 13 | 20 |
10.1002_adsc.201700447 | c1(-c2nc(C(OCC)=O)cn2-c2cccc(C(OCC)=O)c2)ccccc1 | 14 | 14 | [0.42749531 0.45078127 0.5694414 0.55390629] | [0.14802163 0.56640629 0.84946742 0.74609382] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 1.42 (t, J = 7.2 Hz, 3H), 4.39 (q, J = 7.2 Hz, 2H), 4.45 (q, J = 7.2 Hz, 2H), 7.27 (d, J = 7.2 Hz, 2H), 7.31-7.34 (m, 2H), 7.41 (d, J = 7.8 Hz, 2H), 7.47 (t, J = 7.8 Hz, 1H), 7.89 (s, 1H), 8.00 (s, 1H), 8.11 (d, J = 7.8 Hz, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('t', ['7.2Hz'], '3H', 1.42, 1.42), ('q', ['7.2Hz'], '2H', 4.39, 4.39), ('q', ['7.2Hz'], '2H', 4.45, 4.45), ('d', ['7.2Hz'], '2H', 7.27, 7.27), ('m', [], '2H', 7.34, 7.31), ('d', ['7.8Hz'], '2H', 7.41, 7.41), ('t', ['7.8Hz'], '1H', 7.47, 7.47), ('s', [], '1H', 7.89, 7.89), ('s', [], '... | 20 | 12 | 20 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2cccc(Br)c2)c(-c2ccccc2)n1 | 15 | 15 | [0.43467547 0.09052735 0.56170895 0.19189455] | [0.14857395 0.20429688 0.85001971 0.38476566] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 4.42 (q, J = 7.2 Hz, 2H), 7.12 (t, J = 7.2 Hz, 1H), 7.28 (t, J = 8.4 Hz, 3H), 7.33 (t, J = 7.2 Hz, 1H), 7.41 (d, J = 8.4 Hz, 2H), 7.45 (t, J = 1.8 Hz, 1H), 7.56 (d, J = 7.8 Hz, 1H), 7.82 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('q', ['7.2Hz'], '2H', 4.42, 4.42), ('t', ['7.2Hz'], '1H', 7.12, 7.12), ('t', ['8.4Hz'], '3H', 7.28, 7.28), ('t', ['7.2Hz'], '1H', 7.33, 7.33), ('d', ['8.4Hz'], '2H', 7.41, 7.41), ('t', ['1.8Hz'], '1H', 7.45, 7.45), ('d', ['7.8Hz'], '1H', 7.56, 7.56), ('s', [], '1H', 7.82, 7.82)] | 15 | 10 | 15 |
10.1002_adsc.201700447 | c1(-c2nc(C(OCC)=O)cn2-c2ccccc2C(=O)c2ccccc2)ccccc1 | 15 | 15 | [0.42804762 0.45390628 0.56723215 0.55078129] | [0.14912627 0.56640629 0.84946742 0.77421878] | 1H NMR | 600 MHz | CDCl3 | 1.37 (t, J = 7.2 Hz, 3H), 4.37 (q, J = 7.2 Hz, 2H), 7.09 (t, J = 7.8 Hz, 2H), 7.17 (t, J = 7.8 Hz, 1H), 7.23-7.27 (m, 4H), 7.32 (d, J = 7.8 Hz, 2H), 7.46 (t, J = 7.8 Hz, 2H), 7.50 (d, J = 8.4 Hz, 1H), 7.53 (t, J = 7.8 Hz, 1H), 7.66 (t, J = 7.8 Hz, 1H), 7.78 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.37, 1.37), ('q', ['7.2Hz'], '2H', 4.37, 4.37), ('t', ['7.8Hz'], '2H', 7.09, 7.09), ('t', ['7.8Hz'], '1H', 7.17, 7.17), ('m', [], '4H', 7.27, 7.23), ('d', ['7.8Hz'], '2H', 7.32, 7.32), ('t', ['7.8Hz'], '2H', 7.46, 7.46), ('d', ['8.4Hz'], '1H', 7.5, 7.5), ('t', ['7.8Hz'], '1H', 7.53, 7.53), ('t'... | 20 | 13 | 20 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccccc2Cl)c(-c2ccccc2)n1 | 16 | 16 | [0.43467547 0.09277345 0.56060432 0.1888672 ] | [0.1474693 0.20429688 0.84946742 0.38437502] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 4.41 (q, J = 7.2 Hz, 2H), 7.21 (t, J = 7.2 Hz, 2H), 7.26-7.28 (m, 2H), 7.33 (t, J = 7.8 Hz, 1H), 7.39 (d, J = 7.2 Hz, 2H), 7.41 (d, J = 7.2 Hz, 1H), 7.50 (d, J = 8.4 Hz, 1H), 7.75 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('q', ['7.2Hz'], '2H', 4.41, 4.41), ('t', ['7.2Hz'], '2H', 7.21, 7.21), ('m', [], '2H', 7.28, 7.26), ('t', ['7.8Hz'], '1H', 7.33, 7.33), ('d', ['7.2Hz'], '2H', 7.39, 7.39), ('d', ['7.2Hz'], '1H', 7.41, 7.41), ('d', ['8.4Hz'], '1H', 7.5, 7.5), ('s', [], '1H', 7.75, 7.75)] | 15 | 10 | 15 |
10.1002_adsc.201700447 | c1(-c2nc(C(OCC)=O)cn2-c2ccccc2OC)ccccc1 | 16 | 16 | [0.43357079 0.45390628 0.56170895 0.55000004] | [0.14802163 0.56601565 0.84836274 0.71914064] | 1H NMR | 500 MHz | CDCl3 | 1.40 (t, J = 7.0 Hz, 3H), 2.35 (s, 3H), 4.42 (q, J = 7.0 Hz, 2H), 6.97 (d, J = 8.0 Hz, 1H), 7.06 (s, 1H), 7.22-7.31 (m, 5H), 7.42-7.44 (m, 2H), 7.82 (s, 1H) | null | [('t', ['7.0Hz'], '3H', 1.4, 1.4), ('s', [], '3H', 2.35, 2.35), ('q', ['7.0Hz'], '2H', 4.42, 4.42), ('d', ['8.0Hz'], '1H', 6.97, 6.97), ('s', [], '1H', 7.06, 7.06), ('m', [], '5H', 7.31, 7.22), ('m', [], '2H', 7.44, 7.42), ('s', [], '1H', 7.82, 7.82)] | 18 | 11 | 18 |
10.1002_adsc.201700447 | c1(-c2nc(C(OCC)=O)cn2-c2cc(C)ccc2Cl)ccccc1 | 16 | 16 | [0.43467547 0.78554689 0.56170895 0.88593754] | [0.14912627 0.90000006 0.85278131 0.91250001] | 1H NMR | 600 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 2.33 (s, 3H), 4.42 (q, J = 7.2 Hz, 2H), 7.11 (d, J = 1.8 Hz, 1H), 7.21-7.24 (m, 3H), 7.27-7.30 (m, 1H), 7.37 (d, J = 8.4 Hz, 1H), 7.42-7.44 (m, 2H), 7.73 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('s', [], '3H', 2.33, 2.33), ('q', ['7.2Hz'], '2H', 4.42, 4.42), ('d', ['1.8Hz'], '1H', 7.11, 7.11), ('m', [], '3H', 7.24, 7.21), ('m', [], '1H', 7.3, 7.27), ('d', ['8.4Hz'], '1H', 7.37, 7.37), ('m', [], '2H', 7.44, 7.42), ('s', [], '1H', 7.73, 7.73)] | 17 | 10 | 17 |
10.1002_adsc.201700447 | c1ccc(-c2n(-c3ccc(C)cc3Br)cc(C(OCC)=O)n2)cc1 | 17 | 17 | [0.43467547 0.31367188 0.56226124 0.43164066] | [0.14802163 0.44609378 0.84946742 0.62265631] | 1H NMR | 600 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 2.40 (s, 3H), 4.41-4.45 (m, 2H), 7.15-7.18 (m, 2H), 7.23 (t, J = 7.2 Hz, 2H), 7.27-7.29 (m, 1H), 7.42 (d, J = 8.4 Hz, 2H), 7.51 (s, 1H), 7.72 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('s', [], '3H', 2.4, 2.4), ('m', [], '2H', 4.45, 4.41), ('m', [], '2H', 7.18, 7.15), ('t', ['7.2Hz'], '2H', 7.23, 7.23), ('m', [], '1H', 7.29, 7.27), ('d', ['8.4Hz'], '2H', 7.42, 7.42), ('s', [], '1H', 7.51, 7.51), ('s', [], '1H', 7.72, 7.72)] | 17 | 10 | 17 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccc(Cl)c(Cl)c2Cl)c(-c2ccccc2)n1 | 17 | 17 | [0.43467547 0.69296881 0.56170895 0.81171879] | [0.14802163 0.82500003 0.85057205 0.89375004] | 1H NMR | 600 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 4.41-4.45 (m, 2H), 7.16 (d, J = 8.4 Hz, 1H), 7.26-7.29 (m, 2H), 7.31-7.34 (m, 1H), 7.38-7.40 (m, 2H), 7.46 (d, J = 8.4 Hz, 1H), 7.73 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('m', [], '2H', 4.45, 4.41), ('d', ['8.4Hz'], '1H', 7.16, 7.16), ('m', [], '2H', 7.29, 7.26), ('m', [], '1H', 7.34, 7.31), ('m', [], '2H', 7.4, 7.38), ('d', ['8.4Hz'], '1H', 7.46, 7.46), ('s', [], '1H', 7.73, 7.73)] | 13 | 8 | 13 |
10.1002_adsc.201700447 | c1(-c2nc(C(OCC)=O)cn2-c2cc(OC)c(OC)c(OC)c2)ccccc1 | 18 | 18 | [0.42804762 0.25859376 0.56888912 0.37578128] | [0.1474693 0.3902344 0.84836274 0.54257815] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 3.70 (s, 6H), 3.86 (s, 3H), 4.41 (q, J = 7.2 Hz, 2H), 6.41 (s, 2H), 7.26-7.32 (m, 3H), 7.45 (d, J = 7.8 Hz, 2H), 7.83 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('s', [], '6H', 3.7, 3.7), ('s', [], '3H', 3.86, 3.86), ('q', ['7.2Hz'], '2H', 4.41, 4.41), ('s', [], '2H', 6.41, 6.41), ('m', [], '3H', 7.32, 7.26), ('d', ['7.8Hz'], '2H', 7.45, 7.45), ('s', [], '1H', 7.83, 7.83)] | 22 | 9 | 22 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2cccc3ccccc23)c(-c2ccccc2)n1 | 18 | 18 | [0.43467547 0.61171876 0.56115661 0.70859381] | [0.14802163 0.72343753 0.84946742 0.90468751] | 1H NMR | 600 MHz | CDCl3 | 1.42 (t, J = 7.2 Hz, 3H), 4.42-4.48 (m, 2H), 7.08 (t, J = 7.8 Hz, 2H), 7.17 (t, J = 7.2 Hz, 1H), 7.35-7.37 (m, 3H), 7.46-7.50 (m, 3H), 7.54-7.57 (m, 1H), 7.86 (s, 1H), 7.94 (d, J = 8.4 Hz, 1H), 7.96 (d, J = 8.4 Hz, 1H) | null | [('t', ['7.2Hz'], '3H', 1.42, 1.42), ('m', [], '2H', 4.48, 4.42), ('t', ['7.8Hz'], '2H', 7.08, 7.08), ('t', ['7.2Hz'], '1H', 7.17, 7.17), ('m', [], '3H', 7.37, 7.35), ('m', [], '3H', 7.5, 7.46), ('m', [], '1H', 7.57, 7.54), ('s', [], '1H', 7.86, 7.86), ('d', ['8.4Hz'], '1H', 7.94, 7.94), ('d', ['8.4Hz'], '1H', 7.96, 7.... | 18 | 13 | 18 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccc3ccccc3c2)c(-c2ccccc2)n1 | 19 | 19 | [0.43467547 0.14472657 0.56170895 0.26660158] | [0.1474693 0.27890627 0.84891508 0.45898441] | 1H NMR | 600 MHz | CDCl3 | 1.42 (t, J = 7.2 Hz, 3H), 4.44 (q, J = 7.2 Hz, 2H), 7.20-7.23 (m, 3H), 7.28 (t, J = 7.2 Hz, 1H), 7.45 (d, J = 7.2 Hz, 2H), 7.56-7.59 (m, 2H), 7.78 (d, J = 1.2 Hz, 1H), 7.82 (t, J = 9.0 Hz, 1H), 7.84 (d, J = 9.0 Hz, 1H), 7.89 (t, J = 9.0 Hz, 1H), 7.92 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.42, 1.42), ('q', ['7.2Hz'], '2H', 4.44, 4.44), ('m', [], '3H', 7.23, 7.2), ('t', ['7.2Hz'], '1H', 7.28, 7.28), ('d', ['7.2Hz'], '2H', 7.45, 7.45), ('m', [], '2H', 7.59, 7.56), ('d', ['1.2Hz'], '1H', 7.78, 7.78), ('t', ['9.0Hz'], '1H', 7.82, 7.82), ('d', ['9.0Hz'], '1H', 7.84, 7.84), ('t', ['9.... | 18 | 13 | 18 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccccn2)c(-c2ccccc2)n1 | 19 | 19 | [0.43467547 0.52812503 0.56170895 0.62421879] | [0.1474693 0.63984379 0.84946742 0.81953129] | 1H NMR | 600 MHz | CDCl3 | 1.38 (t, J = 7.2 Hz, 3H), 4.40 (q, J = 7.2 Hz, 2H), 6.93 (d, J = 7.8 Hz, 1H), 7.27-7.35 (m, 4H), 7.41 (d, J = 8.4 Hz, 2H), 7.65 (td, J1 = 7.8 Hz, J2 = 1.8 Hz, 1H), 8.15 (s, 1H), 8.56 (dd, J1 = 4.8 Hz, J2 = 1.2 Hz, 1H) | null | [('t', ['7.2Hz'], '3H', 1.38, 1.38), ('q', ['7.2Hz'], '2H', 4.4, 4.4), ('d', ['7.8Hz'], '1H', 6.93, 6.93), ('m', [], '4H', 7.35, 7.27), ('d', ['8.4Hz'], '2H', 7.41, 7.41), ('td', "['7.8Hz', '1.8Hz']", '1H', 7.65, 7.65), ('s', [], '1H', 8.15, 8.15), ('dd', "['4.8Hz', '1.2Hz']", '1H', 8.56, 8.56)] | 15 | 10 | 15 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccc3ncccc3c2)c(-c2ccccc2)n1 | 20 | 20 | [0.43412313 0.47851566 0.56170895 0.60039065] | [0.1474693 0.61250004 0.85001971 0.79296882] | 1H NMR | 600 MHz | CDCl3 | 1.41 (t, J = 7.2 Hz, 3H), 4.43 (q, J = 7.2 Hz, 2H), 7.22 (t, J = 7.8 Hz, 2H), 7.29 (t, J = 7.2 Hz, 1H), 7.42 (d, J = 9.0 Hz, 2H), 7.48-7.50 (m, 2H), 7.75 (d, J = 2.4 Hz, 1H), 7.93 (s, 1H), 8.12-8.14 (m, 2H), 8.99 (dd, J1 = 5.4 Hz, J2 = 1.8 Hz, 1H) | null | [('t', ['7.2Hz'], '3H', 1.41, 1.41), ('q', ['7.2Hz'], '2H', 4.43, 4.43), ('t', ['7.8Hz'], '2H', 7.22, 7.22), ('t', ['7.2Hz'], '1H', 7.29, 7.29), ('d', ['9.0Hz'], '2H', 7.42, 7.42), ('m', [], '2H', 7.5, 7.48), ('d', ['2.4Hz'], '1H', 7.75, 7.75), ('s', [], '1H', 7.93, 7.93), ('m', [], '2H', 8.14, 8.12), ('dd', "['5.4Hz',... | 17 | 12 | 17 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccsc2C(=O)OC)c(-c2ccccc2)n1 | 21 | 21 | [0.42307674 0.09448243 0.57330763 0.18750002] | [0.14857395 0.20410158 0.84946742 0.38496094] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 3.67 (s, 3H), 4.42 (q, J = 7.2 Hz, 2H), 6.97 (d, J = 5.4 Hz, 1H), 7.24-7.26 (m, 2H), 7.29-7.31 (m, 1H), 7.40 (d, J = 8.4 Hz, 2H), 7.57 (d, J = 5.4 Hz, 1H), 7.78 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('s', [], '3H', 3.67, 3.67), ('q', ['7.2Hz'], '2H', 4.42, 4.42), ('d', ['5.4Hz'], '1H', 6.97, 6.97), ('m', [], '2H', 7.26, 7.24), ('m', [], '1H', 7.31, 7.29), ('d', ['8.4Hz'], '2H', 7.4, 7.4), ('d', ['5.4Hz'], '1H', 7.57, 7.57), ('s', [], '1H', 7.78, 7.78)] | 16 | 9 | 16 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)n1 | 21 | 21 | [0.40098396 0.44335941 0.59484812 0.56132815] | [0.14802163 0.57421879 0.84946742 0.75390632] | 1H NMR | 500 MHz | CDCl3 | 1.41 (t, J = 7.0 Hz, 3H), 4.42 (q, J = 7.0 Hz, 2H), 7.23-7.27 (m, 3H), 7.34 (dd, J1 = 8.5 Hz, J2 = 2.5 Hz ,1H), 7.39 (d, J = 9.0 Hz, 2H), 7.55 (d, J = 2.5 Hz ,1H), 7.72 (s, 1H) | null | [('t', ['7.0Hz'], '3H', 1.41, 1.41), ('q', ['7.0Hz'], '2H', 4.42, 4.42), ('m', [], '3H', 7.27, 7.23), ('dd', "['8.5Hz', '2.5Hz']", '1H', 7.34, 7.34), ('d', ['9.0Hz'], '2H', 7.39, 7.39), ('d', ['2.5Hz'], '1H', 7.55, 7.55), ('s', [], '1H', 7.72, 7.72)] | 13 | 8 | 13 |
10.1002_adsc.201700447 | O=C(c1ccccc1)c1ccc(N/C=C(\N=Cc2ccccc2)C(=O)OCC)cc1 | 22 | 22 | [0.42749531 0.09399415 0.56833678 0.20644533] | [0.14802163 0.22265627 0.84946742 0.42968754] | 1H NMR | 400 MHz | CDCl3 | 1.38 (t, J = 7.2 Hz, 3H), 4.29 (q, J = 7.2 Hz, 2H), 7.11 (d, J = 8.4 Hz, 2H), 7.44-7.51 (m, 5H), 7.58 (t, J = 7.2 Hz, 1H), 7.76 (d, J = 7.2 Hz, 2H), 7.84-7.88 (m, 4H), 7.96 (d, J = 12.8 Hz, 1H), 8.22 (d, J = 12.8 Hz, 1H), 9.35 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.38, 1.38), ('q', ['7.2Hz'], '2H', 4.29, 4.29), ('d', ['8.4Hz'], '2H', 7.11, 7.11), ('m', [], '5H', 7.51, 7.44), ('t', ['7.2Hz'], '1H', 7.58, 7.58), ('d', ['7.2Hz'], '2H', 7.76, 7.76), ('m', [], '4H', 7.88, 7.84), ('d', ['12.8Hz'], '1H', 7.96, 7.96), ('d', ['12.8Hz'], '1H', 8.22, 8.22), ('s', [... | 22 | 13 | 22 |
10.1002_adsc.201700447 | O=C(c1ccccc1)c1c(N/C=C(\N=Cc2ccccc2)C(=O)OCC)cccc1 | 22 | 22 | [0.42749531 0.50312504 0.56833678 0.59375004] | [0.14802163 0.61250004 0.84946742 0.81953129] | 1H NMR | 600 MHz | CDCl3 | 1.40 (t, J = 7.2 Hz, 3H), 4.31 (q, J = 7.2 Hz, 2H), 6.93 (t, J = 7.2 Hz, 1H), 7.39-7.41 (m, 2H), 7.46-7.49 (m, 4H), 7.53 (t, J = 7.2 Hz, 1H), 7.55-7.59 (m, 2H), 7.73(d, J = 7.2 Hz, 2H), 8.06 (d, J = 12.6 Hz, 1H), 8.14 (d, J = 7.2 Hz, 1H), 9.37 (s, 1H), 11.6 (d, J = 12.6 Hz, 1H) | null | [('t', ['7.2Hz'], '3H', 1.4, 1.4), ('q', ['7.2Hz'], '2H', 4.31, 4.31), ('t', ['7.2Hz'], '1H', 6.93, 6.93), ('m', [], '2H', 7.41, 7.39), ('m', [], '4H', 7.49, 7.46), ('t', ['7.2Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.59, 7.55), ('d', ['7.2Hz'], '2H', 7.73, 7.73), ('d', ['12.6Hz'], '1H', 8.06, 8.06), ('d', ['7.2Hz'], ... | 22 | 15 | 21 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2cccc3c(-n4cc(C(=O)OCC)nc4-c4ccccc4)cccc23)c(-c2ccccc2)n1 | 23 | 23 | [0.42086746 0.08842774 0.5749646 0.24902346] | [0.1474693 0.26054689 0.84946742 0.46757815] | 1H NMR | 600 MHz | CDCl3 | 1.43 (t, J = 7.2 Hz, 6H), 4.45-4.49 (m, 4H), 7.07 (t, J = 7.8 Hz, 2H), 7.13 (t, J = 7.8 Hz, 2H), 7.21 (d, J = 7.2 Hz, 1H), 7.23 (d, J = 7.2 Hz, 1H), 7.26 (d, J = 9.0 Hz, 2H), 7.33 (d, J = 7.8 Hz, 2H), 7.49-7.53 (m, 5H), 7.57 (d, J = 7.8 Hz, 1H), 7.89 (d, J = 7.2 Hz, 2H) | null | [('t', ['7.2Hz'], '6H', 1.43, 1.43), ('m', [], '4H', 4.49, 4.45), ('t', ['7.8Hz'], '2H', 7.07, 7.07), ('t', ['7.8Hz'], '2H', 7.13, 7.13), ('d', ['7.2Hz'], '1H', 7.21, 7.21), ('d', ['7.2Hz'], '1H', 7.23, 7.23), ('d', ['9.0Hz'], '2H', 7.26, 7.26), ('d', ['7.8Hz'], '2H', 7.33, 7.33), ('m', [], '5H', 7.53, 7.49), ('d', ['7... | 28 | 9 | 28 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2cccc3c(-n4cc(C(=O)OCC)nc4-c4ccc(Cl)cc4)cccc23)c(-c2ccc(Cl)cc2)n1 | 23 | 23 | [0.35514144 0.53281252 0.63958597 0.67656253] | [0.14802163 0.68515631 0.85057205 0.89453132] | 1H NMR | 600 MHz | CDCl3 | 1.43 (t, J = 7.2 Hz, 6H), 4.47 (q, J = 7.2 Hz, 4H), 7.06 (d, J = 8.4 Hz, 2H), 7.11 (d, J = 8.4 Hz, 2H), 7.19 (d, J =8.4 Hz, 2H), 7.27 (d, J = 8.4 Hz, 2H), 7.42 (d, J = 8.4 Hz, 1H), 7.51-7.58 (m, 5H), 7.89 (d, J = 2.4 Hz, 1H), 7.92 (d, J = 2.4 Hz, 1H) | null | [('t', ['7.2Hz'], '6H', 1.43, 1.43), ('q', ['7.2Hz'], '4H', 4.47, 4.47), ('d', ['8.4Hz'], '2H', 7.06, 7.06), ('d', ['8.4Hz'], '2H', 7.11, 7.11), ('d', ['8.4Hz'], '2H', 7.19, 7.19), ('d', ['8.4Hz'], '2H', 7.27, 7.27), ('d', ['8.4Hz'], '1H', 7.42, 7.42), ('m', [], '5H', 7.58, 7.51), ('d', ['2.4Hz'], '1H', 7.89, 7.89), ('... | 26 | 8 | 26 |
10.1002_adsc.201700447 | C(c1cn(-c2cccc3c(-n4cc(C(OCC)=O)nc4-c4ccc(OC)cc4)cccc23)c(-c2ccc(OC)cc2)n1)(OCC)=O | 24 | 24 | [0.33691491 0.17109376 0.65836486 0.31484376] | [0.1474693 0.32460939 0.84946742 0.53320316] | 1H NMR | 600 MHz | CDCl3 | 1.43 (t, J = 7.2 Hz, 6H), 3.71 (s, 3H), 3.73 (s, 3H), 4.45 (q, J = 7.2 Hz, 4H), 6.59 (d, J = 9.0 Hz, 2H), 6.64 (d, J = 8.4 Hz, 2H), 7.18 (d, J = 8.4 Hz, 2H), 7.26 (d, J = 9.0 Hz, 2H), 7.50-7.57 (m, 6H), 7.86 (s, 1H), 7.88 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.43, 1.43), ('s', [], '3H', 3.71, 3.71), ('s', [], '3H', 3.73, 3.73), ('q', ['7.2Hz'], '4H', 4.45, 4.45), ('d', ['9.0Hz'], '2H', 6.59, 6.59), ('d', ['8.4Hz'], '2H', 6.64, 6.64), ('d', ['8.4Hz'], '2H', 7.18, 7.18), ('d', ['9.0Hz'], '2H', 7.26, 7.26), ('m', [], '6H', 7.57, 7.5), ('s', [], '1H', 7... | 32 | 9 | 32 |
10.1002_adsc.201700447 | CCOC(=O)c1cn(-c2ccc(-c3ccc(-n4cc(C(=O)OCC)nc4-c4ccccc4)cc3)cc2)c(-c2ccccc2)n1 | 24 | 24 | [0.32144995 0.59687504 0.67493444 0.72343753] | [0.1474693 0.73320315 0.85001971 0.88593754] | 1H NMR | 600 MHz | CDCl3 | 1.41 (t, J = 6.0 Hz, 6H), 4.43 (q, J = 6.0 Hz, 4H), 7.26-7.34 (m, 10H), 7.45 (d, J = 6.0 Hz, 4H), 7.63 (d, J = 7.0 Hz, 4H), 7.87 (s, 2H) | null | [('t', ['6.0Hz'], '6H', 1.41, 1.41), ('q', ['6.0Hz'], '4H', 4.43, 4.43), ('m', [], '10H', 7.34, 7.26), ('d', ['6.0Hz'], '4H', 7.45, 7.45), ('d', ['7.0Hz'], '4H', 7.63, 7.63), ('s', [], '2H', 7.87, 7.87)] | 30 | 8 | 30 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccccc1)C(F)(F)F | 1 | 1 | [0.15906802 0.78125007 0.36287391 0.83750006] | [0.37971967 0.77500006 0.84836274 0.84375007] | 1H NMR | 400 MHz | CDCl3 | 7.99-7.94 (m, 2H), 7.60 (dd, J = 7.6, 7.6 Hz, 1H), 7.48 (dd, J = 8.0, 8.0 Hz, 2H), 3.34-3.22 (m, 2H), 3.21-3.12 (m, 3H), 2.34-2.24 (m, 1H), 2.08-1.98 (m, 1H) | null | [('m', [], '2H', 7.99, 7.94), ('dd', ['7.6Hz', '7.6Hz'], '1H', 7.6, 7.6), ('dd', ['8.0Hz', '8.0Hz'], '2H', 7.48, 7.48), ('m', [], '2H', 3.34, 3.22), ('m', [], '3H', 3.21, 3.12), ('m', [], '1H', 2.34, 2.24), ('m', [], '1H', 2.08, 1.98)] | 12 | 7 | 12 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccccc1)C(F)(F)F | 1 | 1 | [0.15906802 0.78125007 0.36287391 0.83750006] | [0.37971967 0.77500006 0.84836274 0.84375007] | 19F NMR | 376 MHz | CDCl3 | -41.0 | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1cccc2ccccc12)C(F)(F)F | 2 | 2 | [0.15962033 0.1560547 0.38330975 0.21660157] | [0.40070779 0.14511719 0.84946742 0.23144533] | 1H NMR | 400 MHz | CDCl3 | 8.65 (d, J = 8.4 Hz, 1H), 8.03 (d, J = 8.4 Hz, 1H), 7.94 (dd, J = 7.2, 1.2 Hz, 1H), 7.91-7.88 (m, 1H), 7.62 (ddd, J = 8.4, 6.8, 1.6 Hz, 1H), 7.56 (ddd, J = 8.0, 6.8, 1.2 Hz, 1H), 7.52 (dd, J = 8.0, 7.2 Hz, 1H), 3.40-3.30 (m, 2H), 3.24-3.14 (m, 3H), 2.41-2.31 (m, 1H), 2.15-2.03 (m, 1H) | null | [('d', ['8.4Hz'], '1H', 8.65, 8.65), ('d', ['8.4Hz'], '1H', 8.03, 8.03), ('dd', ['7.2Hz', '1.2Hz'], '1H', 7.94, 7.94), ('m', [], '1H', 7.91, 7.88), ('ddd', ['8.4Hz', '6.8Hz', '1.6Hz'], '1H', 7.62, 7.62), ('ddd', ['8.0Hz', '6.8Hz', '1.2Hz'], '1H', 7.56, 7.56), ('dd', ['8.0Hz', '7.2Hz'], '1H', 7.52, 7.52), ('m', [], '2H'... | 14 | 11 | 14 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1cccc2ccccc12)C(F)(F)F | 2 | 2 | [0.15962033 0.1560547 0.38330975 0.21660157] | [0.40070779 0.14511719 0.84946742 0.23144533] | 19F NMR | 376 MHz | CDCl3 | -40.9 (s) | null | [(-40.9, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1cccc2ccccc12)C(F)(F)F | 2 | 2 | [0.15962033 0.1560547 0.38330975 0.21660157] | [0.40070779 0.14511719 0.84946742 0.23144533] | 13C NMR | 100 MHz | CDCl3 | 201.4, 134.6, 134.0, 133.4, 130.3 (q, JC-F = 305.2 Hz), 130.0, 128.5, 128.3, 128.1, 126.6, 125.5, 124.3, 119.4, 38.2, 32.3, 31.6 (q, JC-F = 2.2 Hz), 26.1 | null | [(201.4, None, None), (134.6, None, None), (134.0, None, None), (133.4, None, None), (130.3, 'q', 305.2), (130.0, None, None), (128.5, None, None), (128.3, None, None), (128.1, None, None), (126.6, None, None), (125.5, None, None), (124.3, None, None), (119.4, None, None), (38.2, None, None), (32.3, None, None), (31.6,... | 17 | 17 | 17 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(-c2ccccc2)cc1)C(F)(F)F | 2 | 2 | [0.1543733 0.34023439 0.42059131 0.42226564] | [0.4385417 0.32968752 0.84836274 0.43515627] | 1H NMR | 400 MHz | CDCl3 | 8.06-8.02 (m, 2H), 7.73-7.69 (m, 2H), 7.66-7.61 (m, 2H), 7.51-7.46 (m, 2H), 7.44-7.39 (m, 1H), 3.35-3.24 (m, 2H), 3.23-3.14 (m, 3H), 2.37-2.27 (m, 1H), 2.11-2.00 (m, 1H) | null | [('m', [], '2H', 8.06, 8.02), ('m', [], '2H', 7.73, 7.69), ('m', [], '2H', 7.66, 7.61), ('m', [], '2H', 7.51, 7.46), ('m', [], '1H', 7.44, 7.39), ('m', [], '2H', 3.35, 3.24), ('m', [], '3H', 3.23, 3.14), ('m', [], '1H', 2.37, 2.27), ('m', [], '1H', 2.11, 2.0)] | 16 | 9 | 16 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(-c2ccccc2)cc1)C(F)(F)F | 2 | 2 | [0.1543733 0.34023439 0.42059131 0.42226564] | [0.4385417 0.32968752 0.84836274 0.43515627] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(-c2ccccc2)cc1)C(F)(F)F | 2 | 2 | [0.1543733 0.34023439 0.42059131 0.42226564] | [0.4385417 0.32968752 0.84836274 0.43515627] | 13C NMR | 100 MHz | CDCl3 | 197.2, 146.2, 139.6, 134.8, 130.3 (q, JC-F = 305.1 Hz), 128.9, 128.6, 128.3, 127.3, 127.2, 119.4, 35.1, 32.3, 31.5 (q, JC-F = 2.2 Hz), 25.7 | null | [(197.2, None, None), (146.2, None, None), (139.6, None, None), (134.8, None, None), (130.3, 'q', 305.1), (128.9, None, None), (128.6, None, None), (128.3, None, None), (127.3, None, None), (127.2, None, None), (119.4, None, None), (35.1, None, None), (32.3, None, None), (31.5, 'q', 2.2), (25.7, None, None)] | 19 | 15 | 15 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(C)cc1)C(F)(F)F | 2 | 2 | [0.16017266 0.52890627 0.38441438 0.58515629] | [0.40153628 0.51484379 0.85001971 0.60234378] | 1H NMR | 400 MHz | CDCl3 | 7.78 (d, J = 8.4 Hz, 2H), 7.19 (d, J = 8.0 Hz, 2H), 3.22-3.12 (m, 2H), 3.11-3.04 (m, 3H), 2.34 (s, 3H), 2.24-2.14 (m, 1H), 1.99-1.88 (m, 1H) | null | [('d', ['8.4Hz'], '2H', 7.78, 7.78), ('d', ['8.0Hz'], '2H', 7.19, 7.19), ('m', [], '2H', 3.22, 3.12), ('m', [], '3H', 3.11, 3.04), ('s', [], '3H', 2.34, 2.34), ('m', [], '1H', 2.24, 2.14), ('m', [], '1H', 1.99, 1.88)] | 14 | 7 | 14 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(C)cc1)C(F)(F)F | 2 | 2 | [0.16017266 0.52890627 0.38441438 0.58515629] | [0.40153628 0.51484379 0.85001971 0.60234378] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(C)cc1)C(F)(F)F | 2 | 2 | [0.16017266 0.52890627 0.38441438 0.58515629] | [0.40153628 0.51484379 0.85001971 0.60234378] | 13C NMR | 100 MHz | CDCl3 | 197.2, 144.5, 133.7, 130.3 (q, JC-F = 305.1 Hz), 129.4, 128.0, 119.4, 34.9, 32.3, 31.5 (q, JC-F = 2.2 Hz), 25.7, 21.6 | null | [(197.2, None, None), (144.5, None, None), (133.7, None, None), (130.3, 'q', 305.1), (129.4, None, None), (128.0, None, None), (119.4, None, None), (34.9, None, None), (32.3, None, None), (31.5, 'q', 2.2), (25.7, None, None), (21.6, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1cccc(C)c1)C(F)(F)F | 2 | 2 | [0.15078323 0.68828128 0.35403681 0.76171882] | [0.37115871 0.68281254 0.84946742 0.76875004] | 1H NMR | 400 MHz | CDCl3 | 7.78-7.74 (m, 2H), 7.43-7.34 (m, 2H), 3.32-3.21 (m, 2H), 3.20-3.11 (m, 3H), 2.42 (s, 3H), 2.32-2.23 (m, 1H), 2.07-1.97 (m, 1H) | null | [('m', [], '2H', 7.78, 7.74), ('m', [], '2H', 7.43, 7.34), ('m', [], '2H', 3.32, 3.21), ('m', [], '3H', 3.2, 3.11), ('s', [], '3H', 2.42, 2.42), ('m', [], '1H', 2.32, 2.23), ('m', [], '1H', 2.07, 1.97)] | 14 | 9 | 14 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1cccc(C)c1)C(F)(F)F | 2 | 2 | [0.15078323 0.68828128 0.35403681 0.76171882] | [0.37115871 0.68281254 0.84946742 0.76875004] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1cccc(C)c1)C(F)(F)F | 2 | 2 | [0.15078323 0.68828128 0.35403681 0.76171882] | [0.37115871 0.68281254 0.84946742 0.76875004] | 13C NMR | 100 MHz | CDCl3 | 197.8, 138.6, 136.2, 134.4, 130.3 (q, JC-F = 305.0 Hz), 128.6, 128.5, 125.2, 119.4, 35.1, 32.3, 31.5 (q, JC-F = 2.3 Hz), 25.7, 21.3 | null | [(197.8, None, None), (138.6, None, None), (136.2, None, None), (134.4, None, None), (130.3, 'q', 305.0), (128.6, None, None), (128.5, None, None), (125.2, None, None), (119.4, None, None), (35.1, None, None), (32.3, None, None), (31.5, 'q', 2.3), (25.7, None, None), (21.3, None, None)] | 14 | 14 | 14 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccccc1C)C(F)(F)F | 2 | 2 | [0.15119747 0.85390626 0.35458912 0.91015632] | [0.37060639 0.84843753 0.84781045 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 7.6 Hz, 1H), 7.36 (ddd, J = 7.6, 7.6, 1.2 Hz, 1H), 7.25-7.20 (m, 2H), 3.18-3.06 (m, 5H), 2.47 (s, 3H), 2.26-2.17 (m, 1H), 2.02-1.91 (m, 1H) | null | [('d', ['7.6Hz'], '1H', 7.65, 7.65), ('ddd', ['7.6Hz', '7.6Hz', '1.2Hz'], '1H', 7.36, 7.36), ('m', [], '2H', 7.25, 7.2), ('m', [], '5H', 3.18, 3.06), ('s', [], '3H', 2.47, 2.47), ('m', [], '1H', 2.26, 2.17), ('m', [], '1H', 2.02, 1.91)] | 14 | 9 | 14 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccccc1C)C(F)(F)F | 2 | 2 | [0.15119747 0.85390626 0.35458912 0.91015632] | [0.37060639 0.84843753 0.84781045 0.90000006] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccccc1C)C(F)(F)F | 2 | 2 | [0.15119747 0.85390626 0.35458912 0.91015632] | [0.37060639 0.84843753 0.84781045 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 201.1, 138.5, 136.6, 132.2, 131.9, 130.3 (q, JC-F = 305.1 Hz), 128.6, 125.8, 119.3, 37.7, 32.2, 31.5 (q, JC-F = 2.2 Hz), 25.9, 21.4 | null | [(201.1, None, None), (138.5, None, None), (136.6, None, None), (132.2, None, None), (131.9, None, None), (130.3, 'q', 305.1), (128.6, None, None), (125.8, None, None), (119.3, None, None), (37.7, None, None), (32.2, None, None), (31.5, 'q', 2.2), (25.9, None, None), (21.4, None, None)] | 14 | 14 | 14 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(OC)cc1)C(F)(F)F | 3 | 3 | [0.1516117 0.19335939 0.40291708 0.25351565] | [0.42086746 0.18203126 0.84836274 0.26875001] | 1H NMR | 400 MHz | CDCl3 | 7.97-7.92 (m, 2H), 6.97-6.92 (m, 2H), 3.87 (s, 3H), 3.28-3.10 (m, 5H), 2.32-2.23 (m, 1H), 2.06-1.95 (m, 1H) | null | [('m', [], '2H', 7.97, 7.92), ('m', [], '2H', 6.97, 6.92), ('s', [], '3H', 3.87, 3.87), ('m', [], '5H', 3.28, 3.1), ('m', [], '1H', 2.32, 2.23), ('m', [], '1H', 2.06, 1.95)] | 14 | 7 | 14 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(OC)cc1)C(F)(F)F | 3 | 3 | [0.1516117 0.19335939 0.40291708 0.25351565] | [0.42086746 0.18203126 0.84836274 0.26875001] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(OC)cc1)C(F)(F)F | 3 | 3 | [0.1516117 0.19335939 0.40291708 0.25351565] | [0.42086746 0.18203126 0.84836274 0.26875001] | 13C NMR | 100 MHz | CDCl3 | 196.1, 163.9, 130.3, 130.3 (q, JC-F = 305.1 Hz), 129.2, 119.4, 113.9, 55.5, 34.7, 32.4, 31.6 (q, JC-F = 2.0 Hz), 25.9 | null | [(196.1, None, None), (163.9, None, None), (130.3, None, None), (130.3, 'q', 305.1), (129.2, None, None), (119.4, None, None), (113.9, None, None), (55.5, None, None), (34.7, None, None), (32.4, None, None), (31.6, 'q', 2.0), (25.9, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F | 3 | 3 | [0.16127729 0.36054688 0.40761179 0.42304688] | [0.42197211 0.34804689 0.84946742 0.43554691] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 8.0 Hz, 2H), 7.75 (d, J = 8.0 Hz, 2H), 3.36-3.21 (m, 2H), 3.20-3.11 (m, 3H), 2.36-2.26 (m, 1H), 2.10-1.99 (m, 1H) | null | [('d', ['8.0Hz'], '2H', 8.07, 8.07), ('d', ['8.0Hz'], '2H', 7.75, 7.75), ('m', [], '2H', 3.36, 3.21), ('m', [], '3H', 3.2, 3.11), ('m', [], '1H', 2.36, 2.26), ('m', [], '1H', 2.1, 1.99)] | 11 | 6 | 11 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F | 3 | 3 | [0.16127729 0.36054688 0.40761179 0.42304688] | [0.42197211 0.34804689 0.84946742 0.43554691] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s),-63.2 (s) | null | [(-41.0, None, None), (-63.2, None, None)] | 6 | 2 | 2 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F | 3 | 3 | [0.16127729 0.36054688 0.40761179 0.42304688] | [0.42197211 0.34804689 0.84946742 0.43554691] | 13C NMR | 100 MHz | CDCl3 | 196.7, 138.7, 134.9 (q, JC-F = 32.6 Hz), 130.3 (q, JC-F = 305.1 Hz), 128.3, 125.8 (q, JC-F = 3.8 Hz), 123.4 (q, JC-F = 271.0 Hz), 119.2, 35.5, 32.2, 31.5 (q, JC-F = 2.2 Hz), 25.5 | null | [(196.7, None, None), (138.7, None, None), (134.9, 'q', 32.6), (130.3, 'q', 305.1), (128.3, None, None), (125.8, 'q', 3.8), (123.4, 'q', 271.0), (119.2, None, None), (35.5, None, None), (32.2, None, None), (31.5, 'q', 2.2), (25.5, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F | 3 | 3 | [0.16307233 0.52578126 0.42141977 0.58984379] | [0.43964633 0.51484379 0.84946742 0.60234378] | 1H NMR | 400 MHz | CDCl3 | 8.04-8.00 (m, 2H), 7.33-7.28 (m, 2H), 3.32-3.21 (m, 2H), 3.20-3.11 (m, 3H), 2.34-2.25 (m, 1H), 2.08-1.98 (m, 1H) | null | [('m', [], '2H', 8.04, 8.0), ('m', [], '2H', 7.33, 7.28), ('m', [], '2H', 3.32, 3.21), ('m', [], '3H', 3.2, 3.11), ('m', [], '1H', 2.34, 2.25), ('m', [], '1H', 2.08, 1.98)] | 11 | 6 | 11 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F | 3 | 3 | [0.16307233 0.52578126 0.42141977 0.58984379] | [0.43964633 0.51484379 0.84946742 0.60234378] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s),-57.7 (s) | null | [(-41.0, None, None), (-57.7, None, None)] | 6 | 2 | 2 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F | 3 | 3 | [0.16307233 0.52578126 0.42141977 0.58984379] | [0.43964633 0.51484379 0.84946742 0.60234378] | 13C NMR | 100 MHz | CDCl3 | 196.1, 153.0 (q, JC-F = 1.7 Hz), 134.3, 130.3 (q, JC-F = 305.1 Hz), 130.0, 120.5 (d, JC-F = 0.7 Hz), 120.2 (q, JC-F = 257.4 Hz), 119.3, 35.2, 32.3, 31.6 (q, JC-F = 2.2 Hz), 25.6 | null | [(196.1, None, None), (153.0, 'q', 1.7), (134.3, None, None), (130.3, 'q', 305.1), (130.0, None, None), (120.5, 'd', 0.7), (120.2, 'q', 257.4), (119.3, None, None), (35.2, None, None), (32.3, None, None), (31.6, 'q', 2.2), (25.6, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(F)cc1)C(F)(F)F | 3 | 3 | [0.16058689 0.69296881 0.38938526 0.75390632] | [0.40567867 0.68281254 0.84946742 0.76875004] | 1H NMR | 400 MHz | CDCl3 | 8.02-7.97 (m, 2H), 7.18-7.11 (m, 2H), 3.30-3.19 (m, 2H), 3.18-3.10 (m, 3H), 2.33-2.24 (m, 1H), 2.07-1.97 (m, 1H) | null | [('m', [], '2H', 8.02, 7.97), ('m', [], '2H', 7.18, 7.11), ('m', [], '2H', 3.3, 3.19), ('m', [], '3H', 3.18, 3.1), ('m', [], '1H', 2.33, 2.24), ('m', [], '1H', 2.07, 1.97)] | 11 | 6 | 11 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(F)cc1)C(F)(F)F | 3 | 3 | [0.16058689 0.69296881 0.38938526 0.75390632] | [0.40567867 0.68281254 0.84946742 0.76875004] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s),-104.0--104.2 (m) | null | [(-41.0, None, None), ([-104.0, -104.2], 'm', None)] | 4 | 2 | 2 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(F)cc1)C(F)(F)F | 3 | 3 | [0.16058689 0.69296881 0.38938526 0.75390632] | [0.40567867 0.68281254 0.84946742 0.76875004] | 13C NMR | 100 MHz | CDCl3 | 196.0, 166.0 (d, JC-F = 254.2 Hz), 132.6 (d, JC-F = 3.2 Hz), 130.6 (d, JC-F = 9.4 Hz), 130.3 (q, JC-F = 305.1 Hz), 119.3, 115.9 (d, JC-F = 21.9 Hz), 35.0, 32.3, 31.6 (q, J = 2.4 Hz), 25.7 | null | [(196.0, None, None), (166.0, 'd', 254.2), (132.6, 'd', 3.2), (130.6, 'd', 9.4), (130.3, 'q', 305.1), (119.3, None, None), (115.9, 'd', 21.9), (35.0, None, None), (32.3, None, None), (31.6, 'q', 2.4), (25.7, None, None)] | 13 | 11 | 11 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(Cl)cc1)C(F)(F)F | 3 | 3 | [0.15271634 0.85078129 0.38910909 0.91171881] | [0.40540253 0.84843753 0.85057205 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 7.92-7.88 (m, 2H), 7.48-7.42 (m, 2H), 3.30-3.10 (m, 5H), 2.33-2.23 (m, 1H), 2.07-1.96 (m, 1H) | null | [('m', [], '2H', 7.92, 7.88), ('m', [], '2H', 7.48, 7.42), ('m', [], '5H', 3.3, 3.1), ('m', [], '1H', 2.33, 2.23), ('m', [], '1H', 2.07, 1.96)] | 11 | 6 | 11 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(Cl)cc1)C(F)(F)F | 3 | 3 | [0.15271634 0.85078129 0.38910909 0.91171881] | [0.40540253 0.84843753 0.85057205 0.89843757] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(Cl)cc1)C(F)(F)F | 3 | 3 | [0.15271634 0.85078129 0.38910909 0.91171881] | [0.40540253 0.84843753 0.85057205 0.89843757] | 13C NMR | 100 MHz | CDCl3 | 196.4, 140.1, 134.4, 130.2 (q, JC-F = 305.2 Hz), 129.3, 129.1, 119.3, 35.1, 32.3, 31.5 (q, JC-F = 2.3 Hz), 25.6 | null | [(196.4, None, None), (140.1, None, None), (134.4, None, None), (130.2, 'q', 305.2), (129.3, None, None), (129.1, None, None), (119.3, None, None), (35.1, None, None), (32.3, None, None), (31.5, 'q', 2.3), (25.6, None, None)] | 13 | 11 | 11 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(Br)cc1)C(F)(F)F | 4 | 4 | [0.15879186 0.17480471 0.3951846 0.2357422 ] | [0.41285884 0.16328126 0.84836274 0.25117188] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.79 (m, 2H), 7.63-7.58 (m, 2H), 3.28-3.10 (m, 5H), 2.32-2.22 (m, 1H), 2.07-1.96 (m, 1H) | null | [('m', [], '2H', 7.84, 7.79), ('m', [], '2H', 7.63, 7.58), ('m', [], '5H', 3.28, 3.1), ('m', [], '1H', 2.32, 2.22), ('m', [], '1H', 2.07, 1.96)] | 11 | 6 | 11 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(Br)cc1)C(F)(F)F | 4 | 4 | [0.15879186 0.17480471 0.3951846 0.2357422 ] | [0.41285884 0.16328126 0.84836274 0.25117188] | 19F NMR | 376 MHz | CDCl3 | -41.0 (s) | null | [(-41.0, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201700218 | S(CC(C#N)CCC(=O)c1ccc(Br)cc1)C(F)(F)F | 4 | 4 | [0.15879186 0.17480471 0.3951846 0.2357422 ] | [0.41285884 0.16328126 0.84836274 0.25117188] | 13C NMR | 100 MHz | CDCl3 | 196.6, 134.8, 132.1, 129.4, 130.2 (q, JC-F = 305.0 Hz), 128.9, 119.3, 35.1, 32.2, 31.5, 25.6 | null | [(196.6, None, None), (134.8, None, None), (132.1, None, None), (129.4, None, None), (130.2, 'q', 305.0), (128.9, None, None), (119.3, None, None), (35.1, None, None), (32.2, None, None), (31.5, None, None), (25.6, None, None)] | 13 | 11 | 11 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.