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_d0cc06468h | CCN(CC)C(CCc1ccc(C(C)C)cc1)=S | 8 | 8 | [0.1509213 0.76484379 0.35403681 0.82500003] | [0.14857395 0.83593757 0.84615348 0.86718757] | 13C NMR | 100 MHz | CDCl3 | 202.0, 147.1, 138.1, 128.5, 126.6, 48.1, 45.9, 44.5, 36.1, 33.8, 24.2, 13.6, 11.3 | null | [(202.0, None, None), (147.1, None, None), (138.1, None, None), (128.5, None, None), (126.6, None, None), (48.1, None, None), (45.9, None, None), (44.5, None, None), (36.1, None, None), (33.8, None, None), (24.2, None, None), (13.6, None, None), (11.3, None, None)] | 16 | 11 | 13 |
10.1039_d0cc06468h | CCN(CC)C(CCc1ccc(C(C)(C)C)cc1)=S | 9 | 9 | [0.15188787 0.23671876 0.35624609 0.29726564] | [0.14912627 0.30703126 0.84615348 0.33906251] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.29 (m, 2H), 7.19-7.15 (m, 2H), 3.99 (q, J = 7.1 Hz, 2H), 3.41 (q, J = 7.2 Hz, 2H), 3.13-3.08 (m, 2H), 3.04-2.99 (m, 2H), 1.31 (s, 9H), 1.25 (t, J = 7.1 Hz, 3H), 1.18 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.33, 7.29), ('m', [], '2H', 7.19, 7.15), ('q', ['7.1Hz'], '2H', 3.99, 3.99), ('q', ['7.2Hz'], '2H', 3.41, 3.41), ('m', [], '2H', 3.13, 3.08), ('m', [], '2H', 3.04, 2.99), ('s', [], '9H', 1.31, 1.31), ('t', ['7.1Hz'], '3H', 1.25, 1.25), ('t', ['7.2Hz'], '3H', 1.18, 1.18)] | 27 | 7 | 27 |
10.1039_d0cc06468h | CCN(CC)C(CCc1ccc(C(C)(C)C)cc1)=S | 9 | 9 | [0.15188787 0.23671876 0.35624609 0.29726564] | [0.14912627 0.30703126 0.84615348 0.33906251] | 13C NMR | 100 MHz | CDCl3 | 202.0, 149.4, 137.7, 128.3, 125.5, 48.1, 45.9, 44.4, 35.9, 34.5, 31.5, 13.6, 11.2 | null | [(202.0, None, None), (149.4, None, None), (137.7, None, None), (128.3, None, None), (125.5, None, None), (48.1, None, None), (45.9, None, None), (44.4, None, None), (35.9, None, None), (34.5, None, None), (31.5, None, None), (13.6, None, None), (11.2, None, None)] | 17 | 11 | 13 |
10.1039_d0cc06468h | CCN(CC)C(CCc1ccc(OC)cc1)=S | 9 | 9 | [0.15216403 0.49140629 0.3609408 0.55156253] | [0.14912627 0.56171879 0.84504885 0.59296879] | 1H NMR | 400 MHz | CDCl3 | 7.16-7.14 (m, 2H), 6.84-6.80 (m, 2H), 3.98 (q, J = 7.1 Hz, 2H), 3.78 (s, 3H), 3.37 (q, J = 7.2 Hz, 2H), 3.11-3.05 (m, 2H), 3.01-2.97 (m, 2H), 1.24 (t, J = 7.1 Hz, 3H), 1.18 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.16, 7.14), ('m', [], '2H', 6.84, 6.8), ('q', ['7.1Hz'], '2H', 3.98, 3.98), ('s', [], '3H', 3.78, 3.78), ('q', ['7.2Hz'], '2H', 3.37, 3.37), ('m', [], '2H', 3.11, 3.05), ('m', [], '2H', 3.01, 2.97), ('t', ['7.1Hz'], '3H', 1.24, 1.24), ('t', ['7.2Hz'], '3H', 1.18, 1.18)] | 21 | 7 | 21 |
10.1039_d0cc06468h | CCN(CC)C(CCc1ccc(OC)cc1)=S | 9 | 9 | [0.15216403 0.49140629 0.3609408 0.55156253] | [0.14912627 0.56171879 0.84504885 0.59296879] | 13C NMR | 100 MHz | CDCl3 | 201.9, 158.3, 132.8, 129.6, 114.0, 55.4, 48.1, 45.9, 44.6, 35.6, 13.6, 11.2 | null | [(201.9, None, None), (158.3, None, None), (132.8, None, None), (129.6, None, None), (114.0, None, None), (55.4, None, None), (48.1, None, None), (45.9, None, None), (44.6, None, None), (35.6, None, None), (13.6, None, None), (11.2, None, None)] | 14 | 10 | 12 |
10.1039_d0cc06468h | CCN(CC)C(=S)CCc1ccc2c(c1)OCO2 | 9 | 9 | [0.15105939 0.74687503 0.34823744 0.80468757] | [0.14802163 0.81640632 0.84615348 0.84921881] | 1H NMR | 400 MHz | CDCl3 | 6.74-6.72 (m, 2H), 6.69-6.67 (m, 1H), 5.92 (s, 2H), 4.00 (q, J = 7.1 Hz, 2H), 3.40 (q, J = 7.2 Hz, 2H), 3.09-3.05 (m, 2H), 2.99-2.95 (m, 2H), 1.25 (t, J = 7.1 Hz, 3H), 1.19 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 6.74, 6.72), ('m', [], '1H', 6.69, 6.67), ('s', [], '2H', 5.92, 5.92), ('q', ['7.1Hz'], '2H', 4.0, 4.0), ('q', ['7.2Hz'], '2H', 3.4, 3.4), ('m', [], '2H', 3.09, 3.05), ('m', [], '2H', 2.99, 2.95), ('t', ['7.1Hz'], '3H', 1.25, 1.25), ('t', ['7.2Hz'], '3H', 1.19, 1.19)] | 19 | 8 | 19 |
10.1039_d0cc06468h | CCN(CC)C(=S)CCc1ccc2c(c1)OCO2 | 9 | 9 | [0.15105939 0.74687503 0.34823744 0.80468757] | [0.14802163 0.81640632 0.84615348 0.84921881] | 13C NMR | 100 MHz | CDCl3 | 201.8, 147.7, 146.2, 134.6, 121.5, 109.1, 108.4, 101.0, 48.2, 46.0, 44.5, 36.3, 13.7, 11.3 | null | [(201.8, None, None), (147.7, None, None), (146.2, None, None), (134.6, None, None), (121.5, None, None), (109.1, None, None), (108.4, None, None), (101.0, None, None), (48.2, None, None), (46.0, None, None), (44.5, None, None), (36.3, None, None), (13.7, None, None), (11.3, None, None)] | 14 | 12 | 14 |
10.1039_d0cc06468h | CCN(CC)C(=S)CCc1ccc2ccccc2c1 | 10 | 10 | [0.15133554 0.23828127 0.35155138 0.29492189] | [0.14802163 0.30703126 0.84615348 0.33906251] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.76 (m, 3H), 7.68-7.67 (m, 1H), 7.48-7.41 (m, 2H), 7.38 (dd, J = 8.4, 1.8 Hz, 1H), 3.99 (q, J = 7.1 Hz, 2H), 3.37-3.30 (m, 4H), 3.13-3.09 (m, 2H), 1.24 (t, J = 7.1 Hz, 3H), 1.17 (t, J = 7.2 Hz, 3H) | null | [('m', [], '3H', 7.82, 7.76), ('m', [], '1H', 7.68, 7.67), ('m', [], '2H', 7.48, 7.41), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.38, 7.38), ('q', ['7.1Hz'], '2H', 3.99, 3.99), ('m', [], '4H', 3.37, 3.3), ('m', [], '2H', 3.13, 3.09), ('t', ['7.1Hz'], '3H', 1.24, 1.24), ('t', ['7.2Hz'], '3H', 1.17, 1.17)] | 21 | 11 | 21 |
10.1039_d0cc06468h | CCN(CC)C(=S)CCc1ccc2ccccc2c1 | 10 | 10 | [0.15133554 0.23828127 0.35155138 0.29492189] | [0.14802163 0.30703126 0.84615348 0.33906251] | 13C NMR | 100 MHz | CDCl3 | 201.8, 138.3, 133.6, 132.3, 128.3, 127.8, 127.6, 127.3, 126.8, 126.2, 125.6, 48.2, 46.0, 44.3, 36.7, 13.6, 11.3 | null | [(201.8, None, None), (138.3, None, None), (133.6, None, None), (132.3, None, None), (128.3, None, None), (127.8, None, None), (127.6, None, None), (127.3, None, None), (126.8, None, None), (126.2, None, None), (125.6, None, None), (48.2, None, None), (46.0, None, None), (44.3, None, None), (36.7, None, None), (13.6, N... | 17 | 15 | 17 |
10.1039_d0cc06468h | CCN(CC)C(=S)CCc1ccsc1 | 10 | 10 | [0.15078323 0.49335942 0.305985 0.54882816] | [0.14857395 0.56171879 0.84394423 0.59296879] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.24 (m, 1H), 7.01-7.00 (m, 1H), 6.97 (dd, J = 4.9, 0.9 Hz, 1H), 3.98 (q, J = 7.1 Hz, 2H), 3.39 (q, J = 7.2 Hz, 2H), 3.20-3.16 (m, 2H), 3.03-2.99 (m, 2H), 1.25 (t, J = 7.1 Hz, 3H), 1.18 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 7.25, 7.24), ('m', [], '1H', 7.01, 7.0), ('dd', ['4.9Hz', '0.9Hz'], '1H', 6.97, 6.97), ('q', ['7.1Hz'], '2H', 3.98, 3.98), ('q', ['7.2Hz'], '2H', 3.39, 3.39), ('m', [], '2H', 3.2, 3.16), ('m', [], '2H', 3.03, 2.99), ('t', ['7.1Hz'], '3H', 1.25, 1.25), ('t', ['7.2Hz'], '3H', 1.18, 1.18)] | 17 | 7 | 17 |
10.1039_d0cc06468h | CCN(CC)C(=S)CCc1ccsc1 | 10 | 10 | [0.15078323 0.49335942 0.305985 0.54882816] | [0.14857395 0.56171879 0.84394423 0.59296879] | 13C NMR | 100 MHz | CDCl3 | 201.8, 141.0, 128.3, 125.7, 121.0, 48.2, 45.9, 43.3, 30.8, 13.6, 11.3 | null | [(201.8, None, None), (141.0, None, None), (128.3, None, None), (125.7, None, None), (121.0, None, None), (48.2, None, None), (45.9, None, None), (43.3, None, None), (30.8, None, None), (13.6, None, None), (11.3, None, None)] | 11 | 9 | 11 |
10.1039_d0cc06468h | CCN(CC)C(=S)CCc1ccco1 | 10 | 10 | [0.15078323 0.75000007 0.30626117 0.80234381] | [0.14802163 0.81718753 0.84615348 0.84843753] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.29 (m, 1H), 6.27 (dd, J = 3.1, 1.8 Hz, 1H), 6.05-6.04 (m, 1H), 3.98 (q, J = 7.1 Hz, 2H), 3.44 (q, J = 7.2 Hz, 2H), 3.19-3.16 (m, 2H), 3.05-3.01 (m, 2H), 1.25-1.24 (m, 3H), 1.22-1.20 (m, 3H) | null | [('m', [], '1H', 7.3, 7.29), ('dd', ['3.1Hz', '1.8Hz'], '1H', 6.27, 6.27), ('m', [], '1H', 6.05, 6.04), ('q', ['7.1Hz'], '2H', 3.98, 3.98), ('q', ['7.2Hz'], '2H', 3.44, 3.44), ('m', [], '2H', 3.19, 3.16), ('m', [], '2H', 3.05, 3.01), ('m', [], '3H', 1.25, 1.24), ('m', [], '3H', 1.22, 1.2)] | 17 | 7 | 17 |
10.1039_d0cc06468h | CCN(CC)C(=S)CCc1ccco1 | 10 | 10 | [0.15078323 0.75000007 0.30626117 0.80234381] | [0.14802163 0.81718753 0.84615348 0.84843753] | 13C NMR | 100 MHz | CDCl3 | 201.3, 154.3, 141.3, 110.5, 106.1, 48.2, 45.9, 40.8, 28.7, 13.7, 11.2 | null | [(201.3, None, None), (154.3, None, None), (141.3, None, None), (110.5, None, None), (106.1, None, None), (48.2, None, None), (45.9, None, None), (40.8, None, None), (28.7, None, None), (13.7, None, None), (11.2, None, None)] | 11 | 9 | 11 |
10.1039_d0cc06468h | CN(C)C(=S)CCc1ccccc1 | 11 | 11 | [0.15078323 0.49218754 0.31620293 0.55000004] | [0.14857395 0.56171879 0.84946742 0.59375004] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.27 (m, 2H), 7.24-7.21 (m, 3H), 3.45 (s, 3H), 3.14 (s, 3H), 3.13-3.10 (m, 2H), 3.08-3.04 (m, 2H) | null | [('m', [], '2H', 7.31, 7.27), ('m', [], '3H', 7.24, 7.21), ('s', [], '3H', 3.45, 3.45), ('s', [], '3H', 3.14, 3.14), ('m', [], '2H', 3.13, 3.1), ('m', [], '2H', 3.08, 3.04)] | 15 | 6 | 15 |
10.1039_d0cc06468h | CN(C)C(=S)CCc1ccccc1 | 11 | 11 | [0.15078323 0.49218754 0.31620293 0.55000004] | [0.14857395 0.56171879 0.84946742 0.59375004] | 13C NMR | 100 MHz | CDCl3 | 203.3, 140.8, 128.7, 128.6, 126.5, 45.0, 44.7, 41.6, 35.8 | null | [(203.3, None, None), (140.8, None, None), (128.7, None, None), (128.6, None, None), (126.5, None, None), (45.0, None, None), (44.7, None, None), (41.6, None, None), (35.8, None, None)] | 11 | 8 | 9 |
10.1039_d0cc06468h | Cc1cccc(CCC(=S)N(C)C)c1 | 11 | 11 | [0.15078323 0.70351564 0.31426979 0.78164064] | [0.14857395 0.79296882 0.84670582 0.82421882] | 1H NMR | 400 MHz | CDCl3 | 7.18 (t, J = 7.6 Hz, 1H), 7.05-7.02 (m, 3H), 3.49 (s, 3H), 3.16 (s, 3H), 3.09-3.05 (m, 4H), 2.33 (s, 3H) | null | [('t', ['7.6Hz'], '1H', 7.18, 7.18), ('m', [], '3H', 7.05, 7.02), ('s', [], '3H', 3.49, 3.49), ('s', [], '3H', 3.16, 3.16), ('m', [], '4H', 3.09, 3.05), ('s', [], '3H', 2.33, 2.33)] | 17 | 8 | 17 |
10.1039_d0cc06468h | Cc1cccc(CCC(=S)N(C)C)c1 | 11 | 11 | [0.15078323 0.70351564 0.31426979 0.78164064] | [0.14857395 0.79296882 0.84670582 0.82421882] | 13C NMR | 100 MHz | CDCl3 | 203.4, 140.7, 138.3, 129.4, 128.6, 127.3, 125.6, 45.2, 44.8, 41.7, 35.7, 21.5 | null | [(203.4, None, None), (140.7, None, None), (138.3, None, None), (129.4, None, None), (128.6, None, None), (127.3, None, None), (125.6, None, None), (45.2, None, None), (44.8, None, None), (41.7, None, None), (35.7, None, None), (21.5, None, None)] | 12 | 11 | 12 |
10.1039_d0cc06468h | Cc1ccc(CCC(=S)N(C)C)cc1 | 12 | 12 | [0.15133554 0.17128908 0.35348449 0.23183595] | [0.14802163 0.24296876 0.84946742 0.27460938] | 1H NMR | 400 MHz | CDCl3 | 7.13-7.08 (m, 4H), 3.48 (s, 3H), 3.15 (s, 3H), 3.10-3.01 (m, 4H), 2.32(s, 3H) | null | [('m', [], '4H', 7.13, 7.08), ('s', [], '3H', 3.48, 3.48), ('s', [], '3H', 3.15, 3.15), ('m', [], '4H', 3.1, 3.01), ('s', [], '3H', 2.32, 2.32)] | 17 | 6 | 17 |
10.1039_d0cc06468h | Cc1ccc(CCC(=S)N(C)C)cc1 | 12 | 12 | [0.15133554 0.17128908 0.35348449 0.23183595] | [0.14802163 0.24296876 0.84946742 0.27460938] | 13C NMR | 100 MHz | CDCl3 | 203.4, 137.7, 136.0, 129.3, 128.4, 45.2, 44.7, 41.7, 35.4, 21.1 | null | [(203.4, None, None), (137.7, None, None), (136.0, None, None), (129.3, None, None), (128.4, None, None), (45.2, None, None), (44.7, None, None), (41.7, None, None), (35.4, None, None), (21.1, None, None)] | 12 | 9 | 10 |
10.1039_d0cc06468h | CC(C)c1ccc(CCC(=S)N(C)C)cc1 | 12 | 12 | [0.15147363 0.40703128 0.35900769 0.46640627] | [0.14857395 0.47656254 0.84725811 0.50781254] | 1H NMR | 400 MHz | CDCl3 | 7.15 (m, 4H), 3.49 (s, 3H), 3.16 (s, 3H), 3.09-3.05 (m, 4H), 2.92-2.85 (m, 1H), 1.24 (d, J = 6.9 Hz, 6H) | null | [('m', [], '4H', 7.15, 7.15), ('s', [], '3H', 3.49, 3.49), ('s', [], '3H', 3.16, 3.16), ('m', [], '4H', 3.09, 3.05), ('m', [], '1H', 2.92, 2.85), ('d', ['6.9Hz'], '6H', 1.24, 1.24)] | 21 | 7 | 21 |
10.1039_d0cc06468h | CC(C)c1ccc(CCC(=S)N(C)C)cc1 | 12 | 12 | [0.15147363 0.40703128 0.35900769 0.46640627] | [0.14857395 0.47656254 0.84725811 0.50781254] | 13C NMR | 100 MHz | CDCl3 | 203.5, 147.2, 138.1, 128.5, 126.7, 45.2, 44.8, 41.7, 35.4, 33.9, 24.2 | null | [(203.5, None, None), (147.2, None, None), (138.1, None, None), (128.5, None, None), (126.7, None, None), (45.2, None, None), (44.8, None, None), (41.7, None, None), (35.4, None, None), (33.9, None, None), (24.2, None, None)] | 14 | 10 | 11 |
10.1039_d0cc06468h | COc1ccc(CCC(=S)N(C)C)cc1 | 12 | 12 | [0.15133554 0.63984379 0.36563551 0.69921882] | [0.14912627 0.71015629 0.84615348 0.74218757] | 1H NMR | 400 MHz | CDCl3 | 7.16-7.12 (m, 2H), 6.84-6.82 (m, 2H), 3.79 (s, 3H), 3.47 (s, 3H), 3.13 (s, 3H), 3.07-3.03 (m, 4H) | null | [('m', [], '2H', 7.16, 7.12), ('m', [], '2H', 6.84, 6.82), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.47, 3.47), ('s', [], '3H', 3.13, 3.13), ('m', [], '4H', 3.07, 3.03)] | 17 | 6 | 17 |
10.1039_d0cc06468h | COc1ccc(CCC(=S)N(C)C)cc1 | 12 | 12 | [0.15133554 0.63984379 0.36563551 0.69921882] | [0.14912627 0.71015629 0.84615348 0.74218757] | 13C NMR | 100 MHz | CDCl3 | 203.4, 158.3, 132.8, 129.5, 114.0, 55.4, 45.3, 44.7, 41.7, 35.0 | null | [(203.4, None, None), (158.3, None, None), (132.8, None, None), (129.5, None, None), (114.0, None, None), (55.4, None, None), (45.3, None, None), (44.7, None, None), (41.7, None, None), (35.0, None, None)] | 12 | 9 | 10 |
10.1039_d0cc06468h | CN(C)C(=S)CCc1ccc2ccccc2c1 | 13 | 13 | [0.15105939 0.32871096 0.35762689 0.38496094] | [0.14857395 0.39726565 0.84339189 0.42851565] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.77 (m, 3H), 7.68-7.67 (m, 1H), 7.48-7.42 (m, 2H), 7.37 (dd, J = 8.4, 1.8 Hz, 1H), 3.49 (s, 3H), 3.31-3.27 (m, 2H), 3.17-3.13 (m, 5H) | null | [('m', [], '3H', 7.82, 7.77), ('m', [], '1H', 7.68, 7.67), ('m', [], '2H', 7.48, 7.42), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.37, 7.37), ('s', [], '3H', 3.49, 3.49), ('m', [], '2H', 3.31, 3.27), ('m', [], '5H', 3.17, 3.13)] | 17 | 10 | 17 |
10.1039_d0cc06468h | CN(C)C(=S)CCc1ccc2ccccc2c1 | 13 | 13 | [0.15105939 0.32871096 0.35762689 0.38496094] | [0.14857395 0.39726565 0.84339189 0.42851565] | 13C NMR | 100 MHz | CDCl3 | 203.3, 138.3, 133.7, 128.3, 127.8, 127.6, 127.2, 126.7, 126.2, 125.6, 45.0, 44.8, 41.7, 36.0 | null | [(203.3, None, None), (138.3, None, None), (133.7, None, None), (128.3, None, None), (127.8, None, None), (127.6, None, None), (127.2, None, None), (126.7, None, None), (126.2, None, None), (125.6, None, None), (45.0, None, None), (44.8, None, None), (41.7, None, None), (36.0, None, None)] | 15 | 14 | 14 |
10.1039_d0cc06468h | c1(-c2ccc(CCC(=S)N(C)C)cc2)ccccc1 | 13 | 13 | [0.15244018 0.55976567 0.35017058 0.62070318] | [0.14857395 0.63046881 0.85167668 0.66328129] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.57 (m, 2H), 7.54-7.52 (m, 2H), 7.45-7.41 (m, 2H), 7.36-7.33 (m, 1H), 7.32-7.30 (m, 2H), 3.50 (s, 3H), 3.19 (s, 3H), 3.18-3.15 (m, 2H), 3.12-3.07 (m, 2H) | null | [('m', [], '2H', 7.59, 7.57), ('m', [], '2H', 7.54, 7.52), ('m', [], '2H', 7.45, 7.41), ('m', [], '1H', 7.36, 7.33), ('m', [], '2H', 7.32, 7.3), ('s', [], '3H', 3.5, 3.5), ('s', [], '3H', 3.19, 3.19), ('m', [], '2H', 3.18, 3.15), ('m', [], '2H', 3.12, 3.07)] | 19 | 8 | 19 |
10.1039_d0cc06468h | c1(-c2ccc(CCC(=S)N(C)C)cc2)ccccc1 | 13 | 13 | [0.15244018 0.55976567 0.35017058 0.62070318] | [0.14857395 0.63046881 0.85167668 0.66328129] | 13C NMR | 100 MHz | CDCl3 | 203.3, 141.0, 140.0, 139.5, 129.0, 128.9, 127.4, 127.3, 127.1, 45.0, 44.8, 41.7, 35.4 | null | [(203.3, None, None), (141.0, None, None), (140.0, None, None), (139.5, None, None), (129.0, None, None), (128.9, None, None), (127.4, None, None), (127.3, None, None), (127.1, None, None), (45.0, None, None), (44.8, None, None), (41.7, None, None), (35.4, None, None)] | 17 | 12 | 13 |
10.1039_d0cc06468h | CN(C)C(=S)CCc1ccncc1 | 13 | 13 | [0.15133554 0.81640632 0.31951684 0.87265631] | [0.14912627 0.88515626 0.84725811 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 8.50 (d, J = 4.7 Hz, 2H), 7.17 (d, J = 4.7 Hz, 2H), 3.48 (s, 3H), 3.21 (s, 3H), 3.16-3.12 (m, 2H), 3.03-2.99 (m, 2H) | null | [('d', ['4.7Hz'], '2H', 8.5, 8.5), ('d', ['4.7Hz'], '2H', 7.17, 7.17), ('s', [], '3H', 3.48, 3.48), ('s', [], '3H', 3.21, 3.21), ('m', [], '2H', 3.16, 3.12), ('m', [], '2H', 3.03, 2.99)] | 14 | 5 | 14 |
10.1039_d0cc06468h | CN(C)C(=S)CCc1ccncc1 | 13 | 13 | [0.15133554 0.81640632 0.31951684 0.87265631] | [0.14912627 0.88515626 0.84725811 0.89921878] | 13C NMR | 100 MHz | CDCl3 | 202.1, 150.0, 149.8, 124.0, 44.9, 42.9, 41.7, 34.8 | null | [(202.1, None, None), (150.0, None, None), (149.8, None, None), (124.0, None, None), (44.9, None, None), (42.9, None, None), (41.7, None, None), (34.8, None, None)] | 10 | 7 | 8 |
10.1039_d0cc06468h | NC(=O)CCc1ccccc1 | 14 | 14 | [0.15133554 0.21445313 0.30377574 0.26992189] | [0.14857395 0.28320314 0.84836274 0.31367188] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.28 (m, 2H), 7.23-7.19 (m, 3H), 5.48 (s, 1H), 5.35 (s, 1H), 2.97 (t, J = 7.7 Hz, 2H), 2.53 (t, J = 7.8 Hz, 2H) | null | [('m', [], '2H', 7.32, 7.28), ('m', [], '3H', 7.23, 7.19), ('s', [], '1H', 5.48, 5.48), ('s', [], '1H', 5.35, 5.35), ('t', ['7.7Hz'], '2H', 2.97, 2.97), ('t', ['7.8Hz'], '2H', 2.53, 2.53)] | 11 | 6 | 11 |
10.1039_d0cc06468h | NC(=O)CCc1ccccc1 | 14 | 14 | [0.15133554 0.21445313 0.30377574 0.26992189] | [0.14857395 0.28320314 0.84836274 0.31367188] | 13C NMR | 100 MHz | CDCl3 | 174.6, 140.8, 128.7, 128.5, 126.5, 37.7, 31.5 | null | [(174.6, None, None), (140.8, None, None), (128.7, None, None), (128.5, None, None), (126.5, None, None), (37.7, None, None), (31.5, None, None)] | 9 | 7 | 7 |
10.1039_d0cc06468h | CNC(=O)CCc1ccccc1 | 14 | 14 | [0.15078323 0.42695313 0.29549095 0.48242191] | [0.14857395 0.49531254 0.84670582 0.52656254] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.28 (m, 2H), 7.21-7.18 (m, 3H), 5.54 (s, 1H), 2.96 (t, J = 7.8 Hz, 2H), 2.76 (d, J = 4.9 Hz, 3H), 2.46 (t, J = 7.8 Hz, 2H) | null | [('m', [], '2H', 7.3, 7.28), ('m', [], '3H', 7.21, 7.18), ('s', [], '1H', 5.54, 5.54), ('t', ['7.8Hz'], '2H', 2.96, 2.96), ('d', ['4.9Hz'], '3H', 2.76, 2.76), ('t', ['7.8Hz'], '2H', 2.46, 2.46)] | 13 | 7 | 13 |
10.1039_d0cc06468h | CNC(=O)CCc1ccccc1 | 14 | 14 | [0.15078323 0.42695313 0.29549095 0.48242191] | [0.14857395 0.49531254 0.84670582 0.52656254] | 13C NMR | 100 MHz | CDCl3 | 172.9, 141.0, 128.6, 128.4, 126.3, 38.5, 31.9, 26.4 | null | [(172.9, None, None), (141.0, None, None), (128.6, None, None), (128.4, None, None), (126.3, None, None), (38.5, None, None), (31.9, None, None), (26.4, None, None)] | 10 | 8 | 8 |
10.1039_d0cc06468h | C(C)NC(CCC1C=CC=CC=1)=O | 14 | 14 | [0.15105939 0.63906251 0.29549095 0.69375001] | [0.14857395 0.70703132 0.84615348 0.73906253] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.28 (m, 3H), 7.24-7.18 (m, 2H), 5.38 (s, 1H), 3.26-3.23 (m, 2H), 2.96 (t, J = 7.7 Hz, 2H), 2.44 (t, J = 7.6 Hz, 2H), 1.06 (t, J = 7.3 Hz, 3H), 13 | null | [('m', [], '3H', 7.31, 7.28), ('m', [], '2H', 7.24, 7.18), ('s', [], '1H', 5.38, 5.38), ('m', [], '2H', 3.26, 3.23), ('t', ['7.7Hz'], '2H', 2.96, 2.96), ('t', ['7.6Hz'], '2H', 2.44, 2.44), ('t', ['7.3Hz'], '3H', 1.06, 1.06)] | 15 | 8 | 15 |
10.1039_d0cc06468h | c1(NC(=O)CCc2ccccc2)ccccc1 | 15 | 15 | [0.15105939 0.09355469 0.30681348 0.15195314] | [0.14802163 0.16289064 0.84615348 0.19375001] | 1H NMR | 400 MHz | CDCl3 | 7.43 (d, J = 7.9 Hz, 2H), 7.32-7.27 (m, 4H), 7.25-7.20 (m, 3H), 7.11-7.07 (m, 2H), 3.05 (t, J = 7.6 Hz, 2H), 2.66 (t, J = 7.6 Hz, 2H) | null | [('d', ['7.9Hz'], '2H', 7.43, 7.43), ('m', [], '4H', 7.32, 7.27), ('m', [], '3H', 7.25, 7.2), ('m', [], '2H', 7.11, 7.07), ('t', ['7.6Hz'], '2H', 3.05, 3.05), ('t', ['7.6Hz'], '2H', 2.66, 2.66)] | 15 | 9 | 15 |
10.1039_d0cc06468h | c1(NC(=O)CCc2ccccc2)ccccc1 | 15 | 15 | [0.15105939 0.09355469 0.30681348 0.15195314] | [0.14802163 0.16289064 0.84615348 0.19375001] | 13C NMR | 100 MHz | CDCl3 | 170.5, 140.8, 137.9, 129.1, 128.8, 128.5, 126.5, 124.4, 120.0, 39.6, 31.7 | null | [(170.5, None, None), (140.8, None, None), (137.9, None, None), (129.1, None, None), (128.8, None, None), (128.5, None, None), (126.5, None, None), (124.4, None, None), (120.0, None, None), (39.6, None, None), (31.7, None, None)] | 15 | 11 | 11 |
10.1039_d0cc06468h | Cc1cccc(NC(=O)CCc2ccccc2)c1 | 15 | 15 | [0.15105939 0.3203125 0.33663874 0.40625004] | [0.14857395 0.41289065 0.85167668 0.44414065] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.28 (m, 4H), 7.23-7.17 (m, 5H), 6.91 (d, J = 7.3 Hz, 1H), 3.04 (t, J = 7.6 Hz, 2H), 2.65 (t, J = 7.7 Hz, 2H), 2.31 (s, 3H) | null | [('m', [], '4H', 7.32, 7.28), ('m', [], '5H', 7.23, 7.17), ('d', ['7.3Hz'], '1H', 6.91, 6.91), ('t', ['7.6Hz'], '2H', 3.04, 3.04), ('t', ['7.7Hz'], '2H', 2.65, 2.65), ('s', [], '3H', 2.31, 2.31)] | 17 | 11 | 17 |
10.1039_d0cc06468h | Cc1cccc(NC(=O)CCc2ccccc2)c1 | 15 | 15 | [0.15105939 0.3203125 0.33663874 0.40625004] | [0.14857395 0.41289065 0.85167668 0.44414065] | 13C NMR | 100 MHz | CDCl3 | 170.6, 140.8, 139.0, 137.8, 128.8, 128.7, 128.5, 126.4, 125.2, 120.8, 117.2, 39.5, 31.7, 21.5 | null | [(170.6, None, None), (140.8, None, None), (139.0, None, None), (137.8, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (126.4, None, None), (125.2, None, None), (120.8, None, None), (117.2, None, None), (39.5, None, None), (31.7, None, None), (21.5, None, None)] | 16 | 14 | 14 |
10.1039_d0cc06468h | Cc1ccc(NC(=O)CCc2ccccc2)cc1 | 15 | 15 | [0.15105939 0.57265626 0.30708965 0.67578132] | [0.14857395 0.68281254 0.85167668 0.71406254] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.28 (m, 4H), 7.24-7.22 (m, 3H), 7.10-7.08 (m, 3H) , 3.05 (t, J = 7.6 Hz, 2H), 2.64 (t, J = 7.6 Hz, 2H), 2.30 (s, 3H) | null | [('m', [], '4H', 7.32, 7.28), ('m', [], '3H', 7.24, 7.22), ('m', [], '3H', 7.1, 7.08), ('t', ['7.6Hz'], '2H', 3.05, 3.05), ('t', ['7.6Hz'], '2H', 2.64, 2.64), ('s', [], '3H', 2.3, 2.3)] | 17 | 9 | 17 |
10.1039_d0cc06468h | Cc1ccc(NC(=O)CCc2ccccc2)cc1 | 15 | 15 | [0.15105939 0.57265626 0.30708965 0.67578132] | [0.14857395 0.68281254 0.85167668 0.71406254] | 13C NMR | 100 MHz | CDCl3 | 170.4, 140.8, 135.3, 134.1, 129.6, 128.8, 128.5, 126.4, 120.2, 39.6, 31.2, 21.0 | null | [(170.4, None, None), (140.8, None, None), (135.3, None, None), (134.1, None, None), (129.6, None, None), (128.8, None, None), (128.5, None, None), (126.4, None, None), (120.2, None, None), (39.6, None, None), (31.2, None, None), (21.0, None, None)] | 16 | 12 | 12 |
10.1039_d0cc06468h | CC(C)(C)c1ccc(NC(=O)CCc2ccccc2)cc1 | 16 | 16 | [0.15133554 0.090625 0.30708965 0.19316407] | [0.14802163 0.20039063 0.85057205 0.23164063] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.28 (m, 6H), 7.24-7.19 (m, 3H), 7.11 (s, 1H), 3.05 (t, J = 7.6 Hz, 2H), 2.65 (t, J = 7.6 Hz, 2H), 1.30 (s, 9H) | null | [('m', [], '6H', 7.36, 7.28), ('m', [], '3H', 7.24, 7.19), ('s', [], '1H', 7.11, 7.11), ('t', ['7.6Hz'], '2H', 3.05, 3.05), ('t', ['7.6Hz'], '2H', 2.65, 2.65), ('s', [], '9H', 1.3, 1.3)] | 23 | 9 | 23 |
10.1039_d0cc06468h | CC(C)(C)c1ccc(NC(=O)CCc2ccccc2)cc1 | 16 | 16 | [0.15133554 0.090625 0.30708965 0.19316407] | [0.14802163 0.20039063 0.85057205 0.23164063] | 13C NMR | 100 MHz | CDCl3 | 170.4, 147.4, 140.8, 135.2, 128.8, 128.5, 126.5, 125.9, 119.9, 39.5, 34.5, 31.8, 31.5 | null | [(170.4, None, None), (147.4, None, None), (140.8, None, None), (135.2, None, None), (128.8, None, None), (128.5, None, None), (126.5, None, None), (125.9, None, None), (119.9, None, None), (39.5, None, None), (34.5, None, None), (31.8, None, None), (31.5, None, None)] | 19 | 13 | 13 |
10.1039_d0cc06468h | O(c1ccc(NC(=O)CCc2ccccc2)cc1)C | 16 | 16 | [0.15078323 0.35859376 0.30764197 0.46015626] | [0.14802163 0.46796879 0.84725811 0.49843751] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.28 (m, 4H), 7.25-7.21 (m, 3H), 6.98 (s, 1H), 6.85-6.82 (m, 2H), 3.78 (s, 3H), 3.05 (t, J = 7.6 Hz, 2H), 2.63 (t, J = 7.6 Hz, 2H), 13 | null | [('m', [], '4H', 7.33, 7.28), ('m', [], '3H', 7.25, 7.21), ('s', [], '1H', 6.98, 6.98), ('m', [], '2H', 6.85, 6.82), ('s', [], '3H', 3.78, 3.78), ('t', ['7.6Hz'], '2H', 3.05, 3.05), ('t', ['7.6Hz'], '2H', 2.63, 2.63)] | 17 | 9 | 17 |
10.1039_d0cc06468h | O=C(CCc1ccccc1)Nc1ccc(F)cc1 | 16 | 16 | [0.15078323 0.62578128 0.30708965 0.72890626] | [0.14857395 0.73593756 0.85057205 0.76718756] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.35 (m, 2H), 7.32-7.29 (m, 2H), 7.24-7.22 (m, 3H), 7.05 (s, 1H), 7.00-6.96 (m, 2H), 3.05 (t, J = 7.6 Hz, 2H), 2.65 (t, J = 7.6 Hz, 2H) | null | [('m', [], '2H', 7.38, 7.35), ('m', [], '2H', 7.32, 7.29), ('m', [], '3H', 7.24, 7.22), ('s', [], '1H', 7.05, 7.05), ('m', [], '2H', 7.0, 6.96), ('t', ['7.6Hz'], '2H', 3.05, 3.05), ('t', ['7.6Hz'], '2H', 2.65, 2.65)] | 14 | 8 | 14 |
10.1039_d0cc06468h | O=C(CCc1ccccc1)Nc1ccc(F)cc1 | 16 | 16 | [0.15078323 0.62578128 0.30708965 0.72890626] | [0.14857395 0.73593756 0.85057205 0.76718756] | 19F NMR | 376 MHz | CDCl3 | -117.9 | null | [(-117.9, None, None)] | 1 | 1 | 1 |
10.1039_d0cc06468h | O=C(CCc1ccccc1)Nc1ccc(F)cc1 | 16 | 16 | [0.15078323 0.62578128 0.30708965 0.72890626] | [0.14857395 0.73593756 0.85057205 0.76718756] | 13C NMR | 100 MHz | CDCl3 | 170.5, 159.5 (d, JC-F = 242.2 Hz), 140.7, 133.8, 128.8, 128.5, 126.6, 122.0 (d, JC-F = 8 Hz), 115.7 (d, JC-F = 22.3 Hz), 39.4, 31.7, 29.8 | null | [(170.5, None, None), (159.5, 'd', 242.2), (140.7, None, None), (133.8, None, None), (128.8, None, None), (128.5, None, None), (126.6, None, None), (122.0, 'd', 8.0), (115.7, 'd', 22.3), (39.4, None, None), (31.7, None, None), (29.8, None, None)] | 15 | 11 | 12 |
10.1039_d0cc06468h | CN(C(=O)CCc1ccccc1)c1ccccc1 | 17 | 17 | [0.15133554 0.11367188 0.31426979 0.16914063] | [0.14857395 0.18203126 0.85112439 0.21425783] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.30 (m, 3H), 7.24-7.16 (m, 3H), 7.07-7.01 (m, 4H), 3.25 (s, 3H), 2.91 (t, J = 7.8 Hz, 2H), 2.37 (t, J = 7.8 Hz, 2H) | null | [('m', [], '3H', 7.39, 7.3), ('m', [], '3H', 7.24, 7.16), ('m', [], '4H', 7.07, 7.01), ('s', [], '3H', 3.25, 3.25), ('t', ['7.8Hz'], '2H', 2.91, 2.91), ('t', ['7.8Hz'], '2H', 2.37, 2.37)] | 17 | 9 | 17 |
10.1039_d0cc06468h | CN(C(=O)CCc1ccccc1)c1ccccc1 | 17 | 17 | [0.15133554 0.11367188 0.31426979 0.16914063] | [0.14857395 0.18203126 0.85112439 0.21425783] | 13C NMR | 100 MHz | CDCl3 | 172.3, 144.0, 141.3, 129.8, 128.5, 128.4, 127.8, 127.4, 126.1, 37.4, 36.1, 31.9 | null | [(172.3, None, None), (144.0, None, None), (141.3, None, None), (129.8, None, None), (128.5, None, None), (128.4, None, None), (127.8, None, None), (127.4, None, None), (126.1, None, None), (37.4, None, None), (36.1, None, None), (31.9, None, None)] | 16 | 12 | 12 |
10.1039_d0cc06468h | CN(C)C(=O)CCc1ccccc1 | 17 | 17 | [0.15078323 0.34453128 0.31509827 0.40000002] | [0.14802163 0.41406254 0.84725811 0.44843751] | 13C NMR | 100 MHz | CDCl3 | 172.3, 141.6, 128.54, 128.50, 126.2, 37.2, 35.5, 35.4, 31.5 | null | [(172.3, None, None), (141.6, None, None), (128.54, None, None), (128.5, None, None), (126.2, None, None), (37.2, None, None), (35.5, None, None), (35.4, None, None), (31.5, None, None)] | 11 | 8 | 9 |
10.1039_d0cc06468h | CCN(CC)C(=O)CCc1ccccc1 | 17 | 17 | [0.15105939 0.56171879 0.32144995 0.61953126] | [0.14857395 0.63046881 0.85167668 0.66250001] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 2H), 7.23-7.18 (m, 3H), 3.38 (q, J = 7.1 Hz, 2H), 3.22 (q, J = 7.2 Hz, 2H), 2.98 (t, J = 8.0 Hz, 2H), 2.59 (t, J = 8.0 Hz, 2H), 1.10 (m, 6H) | null | [('m', [], '2H', 7.31, 7.26), ('m', [], '3H', 7.23, 7.18), ('q', ['7.1Hz'], '2H', 3.38, 3.38), ('q', ['7.2Hz'], '2H', 3.22, 3.22), ('t', ['8.0Hz'], '2H', 2.98, 2.98), ('t', ['8.0Hz'], '2H', 2.59, 2.59), ('m', [], '6H', 1.1, 1.1)] | 19 | 7 | 19 |
10.1039_d0cc06468h | CCN(CC)C(=O)CCc1ccccc1 | 17 | 17 | [0.15105939 0.56171879 0.32144995 0.61953126] | [0.14857395 0.63046881 0.85167668 0.66250001] | 13C NMR | 100 MHz | CDCl3 | 171.4, 141.7, 128.59, 128.57, 126.2, 42.0, 40.3, 35.2, 31.8, 14.4, 13.2 | null | [(171.4, None, None), (141.7, None, None), (128.59, None, None), (128.57, None, None), (126.2, None, None), (42.0, None, None), (40.3, None, None), (35.2, None, None), (31.8, None, None), (14.4, None, None), (13.2, None, None)] | 13 | 9 | 11 |
10.1039_d0cc06468h | O=C(CCc1ccccc1)N1CCOCC1 | 18 | 18 | [0.15105939 0.23476564 0.32642083 0.29335939] | [0.14857395 0.30390628 0.84891508 0.33593754] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.26 (m, 2H), 7.22-7.18 (m, 3H), 3.61 (m, 4H), 3.51-3.49 (m, 2H), 3.36-3.33 (m, 2 H), 2.97 (t, J = 7.8 Hz, 2H), 2.61 (t, J = 7.8 Hz, 2H) | null | [('m', [], '2H', 7.3, 7.26), ('m', [], '3H', 7.22, 7.18), ('m', [], '4H', 3.61, 3.61), ('m', [], '2H', 3.51, 3.49), ('m', [], '2H', 3.36, 3.33), ('t', ['7.8Hz'], '2H', 2.97, 2.97), ('t', ['7.8Hz'], '2H', 2.61, 2.61)] | 17 | 7 | 17 |
10.1039_d0cc06468h | O=C(CCc1ccccc1)N1CCOCC1 | 18 | 18 | [0.15105939 0.23476564 0.32642083 0.29335939] | [0.14857395 0.30390628 0.84891508 0.33593754] | 13C NMR | 100 MHz | CDCl3 | 170.9, 141.2, 128.6, 128.5, 126.4, 46.1, 42.0, 34.9, 31.7 | null | [(170.9, None, None), (141.2, None, None), (128.6, None, None), (128.5, None, None), (126.4, None, None), (46.1, None, None), (42.0, None, None), (34.9, None, None), (31.7, None, None)] | 13 | 9 | 9 |
10.1039_d0cc06468h | Cc1ccccc1CCC(N)=O | 18 | 18 | [0.15133554 0.44531254 0.30377574 0.50625001] | [0.14857395 0.51640628 0.84560114 0.54765628] | 1H NMR | 400 MHz | CDCl3 | 7.17-7.12 (m, 4H), 5.69 (s, 1H), 5.44 (s, 1H), 2.96 (t, J = 7.8 Hz, 2H), 2.49 (t, J = 8.1 Hz, 2H), 2.33 (s, 3H) | null | [('m', [], '4H', 7.17, 7.12), ('s', [], '1H', 5.69, 5.69), ('s', [], '1H', 5.44, 5.44), ('t', ['7.8Hz'], '2H', 2.96, 2.96), ('t', ['8.1Hz'], '2H', 2.49, 2.49), ('s', [], '3H', 2.33, 2.33)] | 13 | 8 | 13 |
10.1039_d0cc06468h | Cc1ccccc1CCC(N)=O | 18 | 18 | [0.15133554 0.44531254 0.30377574 0.50625001] | [0.14857395 0.51640628 0.84560114 0.54765628] | 13C NMR | 100 MHz | CDCl3 | 174.8, 138.9, 136.1, 130.5, 128.7, 126.6, 126.3, 36.3, 28.8, 19.4 | null | [(174.8, None, None), (138.9, None, None), (136.1, None, None), (130.5, None, None), (128.7, None, None), (126.6, None, None), (126.3, None, None), (36.3, None, None), (28.8, None, None), (19.4, None, None)] | 10 | 10 | 10 |
10.1039_d0cc06468h | CC(C)c1ccc(CCC(N)=O)cc1 | 19 | 19 | [0.15133554 0.09277345 0.34906593 0.15390625] | [0.14912627 0.16308594 0.84283955 0.19355469] | 1H NMR | 400 MHz | CDCl3 | 7.17-7.13 (m, 4H), 5.46 (s, 1H), 5.37 (s, 1H), 2.94 (t, J = 7.6 Hz, 2H), 2.92-2.82 (m, 1H), 2.53 (t, J = 7.9 Hz, 2H), 1.23 (d, J = 6.9 Hz, 6H) | null | [('m', [], '4H', 7.17, 7.13), ('s', [], '1H', 5.46, 5.46), ('s', [], '1H', 5.37, 5.37), ('t', ['7.6Hz'], '2H', 2.94, 2.94), ('m', [], '1H', 2.92, 2.82), ('t', ['7.9Hz'], '2H', 2.53, 2.53), ('d', ['6.9Hz'], '6H', 1.23, 1.23)] | 17 | 7 | 17 |
10.1039_d0cc06468h | CC(C)c1ccc(CCC(N)=O)cc1 | 19 | 19 | [0.15133554 0.09277345 0.34906593 0.15390625] | [0.14912627 0.16308594 0.84283955 0.19355469] | 13C NMR | 100 MHz | CDCl3 | 174.7, 147.0, 138.0, 128.4, 126.8, 37.7, 33.8, 31.1, 24.2 | null | [(174.7, None, None), (147.0, None, None), (138.0, None, None), (128.4, None, None), (126.8, None, None), (37.7, None, None), (33.8, None, None), (31.1, None, None), (24.2, None, None)] | 12 | 9 | 9 |
10.1039_d0cc06468h | NC(=O)CCc1ccc2c(c1)OCO2 | 19 | 19 | [0.15133554 0.30664062 0.34022882 0.36406253] | [0.14802163 0.37578128 0.84173492 0.40625004] | 1H NMR | 400 MHz | CDCl3 | 6.74-6.70 (m, 2H), 6.66 (dd, J = 7.9, 1.7 Hz, 1H), 5.92 (s, 2H), 5.49-5.37 (m, 2H), 2.89 (t, J = 7.6 Hz, 2H), 2.48 (t, J = 7.8 Hz, 2H) | null | [('m', [], '2H', 6.74, 6.7), ('dd', ['7.9Hz', '1.7Hz'], '1H', 6.66, 6.66), ('s', [], '2H', 5.92, 5.92), ('m', [], '2H', 5.49, 5.37), ('t', ['7.6Hz'], '2H', 2.89, 2.89), ('t', ['7.8Hz'], '2H', 2.48, 2.48)] | 11 | 7 | 11 |
10.1039_d0cc06468h | NC(=O)CCc1ccc2c(c1)OCO2 | 19 | 19 | [0.15133554 0.30664062 0.34022882 0.36406253] | [0.14802163 0.37578128 0.84173492 0.40625004] | 13C NMR | 100 MHz | CDCl3 | 174.5, 147.8, 146.1, 134.6, 121.3, 108.9, 108.5, 101.0, 37.9, 31.3 | null | [(174.5, None, None), (147.8, None, None), (146.1, None, None), (134.6, None, None), (121.3, None, None), (108.9, None, None), (108.5, None, None), (101.0, None, None), (37.9, None, None), (31.3, None, None)] | 10 | 10 | 10 |
10.1039_d0cc06468h | Cc1ccccc1CCC(=O)N(C)C | 19 | 19 | [0.15105939 0.53828129 0.31426979 0.59921877] | [0.1474693 0.60859379 0.85112439 0.640625 ] | 13C NMR | 100 MHz | CDCl3 | 172.3, 139.5, 135.9, 130.3, 128.8, 126.3, 126.1, 37.1, 35.4, 33.9, 28.7, 19.3 | null | [(172.3, None, None), (139.5, None, None), (135.9, None, None), (130.3, None, None), (128.8, None, None), (126.3, None, None), (126.1, None, None), (37.1, None, None), (35.4, None, None), (33.9, None, None), (28.7, None, None), (19.3, None, None)] | 12 | 11 | 12 |
10.1039_d0cc06468h | COc1ccccc1CCC(=O)N(C)C | 19 | 19 | [0.15078323 0.76640628 0.31426979 0.82656251] | [0.14857395 0.83593757 0.85057205 0.86718757] | 13C NMR | 100 MHz | CDCl3 | 172.9, 157.5, 130.2, 129.7, 127.5, 120.6, 110.2, 55.2, 37.2, 35.4, 33.8, 26.7 | null | [(172.9, None, None), (157.5, None, None), (130.2, None, None), (129.7, None, None), (127.5, None, None), (120.6, None, None), (110.2, None, None), (55.2, None, None), (37.2, None, None), (35.4, None, None), (33.8, None, None), (26.7, None, None)] | 12 | 11 | 12 |
10.1039_d0cc06468h | Cc1cccc(CCC(=O)N(C)C)c1 | 20 | 20 | [0.15078323 0.2125 0.31509827 0.29140626] | [0.14802163 0.30078127 0.85057205 0.33281253] | 13C NMR | 100 MHz | CDCl3 | 172.4, 141.5, 138.1, 129.3, 128.5, 126.9, 125.5, 37.3, 35.6, 35.4, 31.4, 21.5 | null | [(172.4, None, None), (141.5, None, None), (138.1, None, None), (129.3, None, None), (128.5, None, None), (126.9, None, None), (125.5, None, None), (37.3, None, None), (35.6, None, None), (35.4, None, None), (31.4, None, None), (21.5, None, None)] | 12 | 11 | 12 |
10.1039_d0cc06468h | Cc1ccc(CCC(=O)N(C)C)cc1 | 20 | 20 | [0.1516117 0.71640631 0.35431298 0.77734382] | [0.14967859 0.78671881 0.85112439 0.81796881] | 13C NMR | 100 MHz | CDCl3 | 172.3, 138.5, 135.6, 129.2, 128.3, 37.2, 35.5, 35.4, 31.0, 21.1 | null | [(172.3, None, None), (138.5, None, None), (135.6, None, None), (129.2, None, None), (128.3, None, None), (37.2, None, None), (35.5, None, None), (35.4, None, None), (31.0, None, None), (21.1, None, None)] | 12 | 9 | 10 |
10.1039_d0cc06468h | COc1ccc(CCC(=O)N(C)C)cc1 | 21 | 21 | [0.15188787 0.12988282 0.3650832 0.19042971] | [0.14912627 0.20078125 0.84725811 0.23125001] | 13C NMR | 100 MHz | CDCl3 | 172.3, 158.0, 133.5, 129.4, 113.9, 55.3, 37.2, 35.6, 35.4, 30.5 | null | [(172.3, None, None), (158.0, None, None), (133.5, None, None), (129.4, None, None), (113.9, None, None), (55.3, None, None), (37.2, None, None), (35.6, None, None), (35.4, None, None), (30.5, None, None)] | 12 | 9 | 10 |
10.1039_d0cc06468h | CC(C)c1ccc(CCC(=O)N(C)C)cc1 | 21 | 21 | [0.1509213 0.36445313 0.36066463 0.42421876] | [0.14857395 0.43398439 0.84891508 0.46601563] | 13C NMR | 100 MHz | CDCl3 | 172.4, 146.7, 138.8, 128.4, 126.5, 37.2, 35.5, 33.8, 31.0, 24.1 | null | [(172.4, None, None), (146.7, None, None), (138.8, None, None), (128.4, None, None), (126.5, None, None), (37.2, None, None), (35.5, None, None), (33.8, None, None), (31.0, None, None), (24.1, None, None)] | 14 | 10 | 10 |
10.1039_d0cc06468h | CC(C)(C)c1ccc(CCC(=O)N(C)C)cc1 | 21 | 21 | [0.1509213 0.59765629 0.36066463 0.65703128] | [0.14857395 0.66796882 0.85112439 0.69843754] | 13C NMR | 100 MHz | CDCl3 | 172.4, 149.0, 138.5, 128.1, 125.4, 37.2, 35.5, 35.4, 34.4, 31.5, 30.9 | null | [(172.4, None, None), (149.0, None, None), (138.5, None, None), (128.1, None, None), (125.4, None, None), (37.2, None, None), (35.5, None, None), (35.4, None, None), (34.4, None, None), (31.5, None, None), (30.9, None, None)] | 15 | 10 | 11 |
10.1039_d0cc06468h | COc1ccc(CCC(=O)N(C)C)cc1OC | 22 | 22 | [0.15174978 0.09277345 0.3650832 0.17226564] | [0.14857395 0.18183594 0.85112439 0.21425783] | 13C NMR | 100 MHz | CDCl3 | 172.3, 149.0, 147.5, 134.2, 120.3, 112.0, 111.4, 56.0, 55.9, 37.3, 35.6, 35.5, 31.1 | null | [(172.3, None, None), (149.0, None, None), (147.5, None, None), (134.2, None, None), (120.3, None, None), (112.0, None, None), (111.4, None, None), (56.0, None, None), (55.9, None, None), (37.3, None, None), (35.6, None, None), (35.5, None, None), (31.1, None, None)] | 13 | 12 | 13 |
10.1039_d0cc06468h | COc1ccc(CCC(=O)N(C)C)c(OC)c1 | 22 | 22 | [0.1516117 0.34492188 0.36535937 0.40546876] | [0.14912627 0.41484378 0.85057205 0.44765626] | 1H NMR | 400 MHz | CDCl3 | 7.06 (d, J = 8.4 Hz, 1H), 6.43-6.38 (m, 2H), 3.79 (s, 3H), 3.77 (s, 3H), 2.94 (s, 3H), 2.92 (s, 3H), 2.86 (t, J = 8.0 Hz, 2H), 2.54 (t, J = 8.0 Hz, 2H) | null | [('d', ['8.4Hz'], '1H', 7.06, 7.06), ('m', [], '2H', 6.43, 6.38), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 2.94, 2.94), ('s', [], '3H', 2.92, 2.92), ('t', ['8.0Hz'], '2H', 2.86, 2.86), ('t', ['8.0Hz'], '2H', 2.54, 2.54)] | 19 | 8 | 19 |
10.1039_d0cc06468h | COc1ccc(CCC(=O)N(C)C)c(OC)c1 | 22 | 22 | [0.1516117 0.34492188 0.36535937 0.40546876] | [0.14912627 0.41484378 0.85057205 0.44765626] | 13C NMR | 100 MHz | CDCl3 | 173.0, 159.5, 158.4, 130.4, 122.1, 104.0, 98.6, 55.4, 55.3, 37.2, 35.4, 34.0, 26.1 | null | [(173.0, None, None), (159.5, None, None), (158.4, None, None), (130.4, None, None), (122.1, None, None), (104.0, None, None), (98.6, None, None), (55.4, None, None), (55.3, None, None), (37.2, None, None), (35.4, None, None), (34.0, None, None), (26.1, None, None)] | 13 | 12 | 13 |
10.1039_d0cc06468h | O(c1c(OC)cc(CCC(=O)N(C)C)cc1OC)C | 22 | 22 | [0.15133554 0.57890628 0.3650832 0.65703128] | [0.14857395 0.66757818 0.85057205 0.69882818] | 1H NMR | 400 MHz | CDCl3 | 6.42 (s, 2H), 3.82 (s, 6H), 3.79 (s, 3H), 2.93 (s, 3H), 2.92 (s, 3H), 2.88 (t, J = 7.8 Hz, 2H), 2.58 (t, J = 7.8 Hz, 2H) | null | [('s', [], '2H', 6.42, 6.42), ('s', [], '6H', 3.82, 3.82), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 2.93, 2.93), ('s', [], '3H', 2.92, 2.92), ('t', ['7.8Hz'], '2H', 2.88, 2.88), ('t', ['7.8Hz'], '2H', 2.58, 2.58)] | 21 | 6 | 21 |
10.1039_d0cc06468h | O(c1c(OC)cc(CCC(=O)N(C)C)cc1OC)C | 22 | 22 | [0.15133554 0.57890628 0.3650832 0.65703128] | [0.14857395 0.66757818 0.85057205 0.69882818] | 13C NMR | 100 MHz | CDCl3 | 172.2, 153.2, 137.4, 136.4, 105.5, 60.9, 56.2, 37.3, 35.53, 35.45, 31.9 | null | [(172.2, None, None), (153.2, None, None), (137.4, None, None), (136.4, None, None), (105.5, None, None), (60.9, None, None), (56.2, None, None), (37.3, None, None), (35.53, None, None), (35.45, None, None), (31.9, None, None)] | 14 | 10 | 11 |
10.1039_d0cc06468h | CN(C)C(=O)CCc1ccc2c(c1)OCO2 | 22 | 23 | [0.15133554 0.83125004 0.35182752 0.88906251] | [0.14802163 0.08925782 0.85057205 0.12031251] | 1H NMR | 400 MHz | CDCl3 | 6.70-6.62 (m, 3H), 5.88 (s, 2H), 2.91 (s, 6H), 2.85 (t, J = 7.9 Hz, 2H), 2.54 (t, J = 7.9 Hz, 2H) | null | [('m', [], '3H', 6.7, 6.62), ('s', [], '2H', 5.88, 5.88), ('s', [], '6H', 2.91, 2.91), ('t', ['7.9Hz'], '2H', 2.85, 2.85), ('t', ['7.9Hz'], '2H', 2.54, 2.54)] | 15 | 7 | 15 |
10.1039_d0cc06468h | CN(C)C(=O)CCc1ccc2c(c1)OCO2 | 22 | 23 | [0.15133554 0.83125004 0.35182752 0.88906251] | [0.14802163 0.08925782 0.85057205 0.12031251] | 13C NMR | 100 MHz | CDCl3 | 172.1, 147.6, 145.8, 135.3, 121.2, 108.9, 108.2, 100.8, 37.2, 35.5, 35.4, 31.1 | null | [(172.1, None, None), (147.6, None, None), (145.8, None, None), (135.3, None, None), (121.2, None, None), (108.9, None, None), (108.2, None, None), (100.8, None, None), (37.2, None, None), (35.5, None, None), (35.4, None, None), (31.1, None, None)] | 12 | 11 | 12 |
10.1039_d0cc06468h | CN(C)C(=O)CCc1cccc2ccccc12 | 23 | 23 | [0.15078323 0.24843751 0.31426979 0.32968752] | [0.14802163 0.33789066 0.85167668 0.36914066] | 1H NMR | 400 MHz | CDCl3 | 8.08-8.05 (m, 1H), 7.86 (dd, J = 7.8, 1.6 Hz, 1H), 7.73 (dd, J = 7.5, 1.9 Hz, 1H), 7.54-7.46 (m, 2H), 7.42-7.37 (m, 2H), 3.45 (t, J = 8.0 Hz, 2H), 2.96 (s, 3H), 2.83 (s, 3H), 2.73 (t, J = 8.0 Hz, 2H) | null | [('m', [], '1H', 8.08, 8.05), ('dd', ['7.8Hz', '1.6Hz'], '1H', 7.86, 7.86), ('dd', ['7.5Hz', '1.9Hz'], '1H', 7.73, 7.73), ('m', [], '2H', 7.54, 7.46), ('m', [], '2H', 7.42, 7.37), ('t', ['8.0Hz'], '2H', 3.45, 3.45), ('s', [], '3H', 2.96, 2.96), ('s', [], '3H', 2.83, 2.83), ('t', ['8.0Hz'], '2H', 2.73, 2.73)] | 17 | 10 | 17 |
10.1039_d0cc06468h | CN(C)C(=O)CCc1cccc2ccccc12 | 23 | 23 | [0.15078323 0.24843751 0.31426979 0.32968752] | [0.14802163 0.33789066 0.85167668 0.36914066] | 13C NMR | 100 MHz | CDCl3 | 172.3, 137.6, 133.9, 131.7, 128.9, 127.0, 126.2, 126.1, 125.7, 125.6, 123.6, 37.1, 35.5, 34.5, 28.5 | null | [(172.3, None, None), (137.6, None, None), (133.9, None, None), (131.7, None, None), (128.9, None, None), (127.0, None, None), (126.2, None, None), (126.1, None, None), (125.7, None, None), (125.6, None, None), (123.6, None, None), (37.1, None, None), (35.5, None, None), (34.5, None, None), (28.5, None, None)] | 15 | 14 | 15 |
10.1039_d0cc06468h | CN(C)C(=O)CCc1ccc2ccccc2c1 | 23 | 23 | [0.15133554 0.50781254 0.33608642 0.58906254] | [0.14912627 0.59765629 0.85167668 0.62890625] | 1H NMR | 400 MHz | CDCl3 | 7.81-7.77 (m, 3H), 7.66 (s, 1H), 7.47-7.36 (m, 3H), 3.14 (t, J = 7.9 Hz, 2H), 2.95 (s, 3H), 2.91(s, 3H), 2.69 (t, J = 7.9 Hz, 2H) | null | [('m', [], '3H', 7.81, 7.77), ('s', [], '1H', 7.66, 7.66), ('m', [], '3H', 7.47, 7.36), ('t', ['7.9Hz'], '2H', 3.14, 3.14), ('s', [], '3H', 2.95, 2.95), ('s', [], '3H', 2.91, 2.91), ('t', ['7.9Hz'], '2H', 2.69, 2.69)] | 17 | 10 | 17 |
10.1039_d0cc06468h | CN(C)C(=O)CCc1ccc2ccccc2c1 | 23 | 23 | [0.15133554 0.50781254 0.33608642 0.58906254] | [0.14912627 0.59765629 0.85167668 0.62890625] | 13C NMR | 100 MHz | CDCl3 | 172.2, 139.1, 133.7, 132.1, 128.1, 127.7, 127.5, 127.3, 126.5, 126.0, 125.3, 37.2, 35.5, 35.2, 31.6 | null | [(172.2, None, None), (139.1, None, None), (133.7, None, None), (132.1, None, None), (128.1, None, None), (127.7, None, None), (127.5, None, None), (127.3, None, None), (126.5, None, None), (126.0, None, None), (125.3, None, None), (37.2, None, None), (35.5, None, None), (35.2, None, None), (31.6, None, None)] | 15 | 14 | 15 |
10.1039_d0cc06468h | CN(C)C(=O)CCc1ccc(-c2ccccc2)cc1 | 23 | 23 | [0.15078323 0.74765631 0.37833887 0.82968756] | [0.14857395 0.83828126 0.85167668 0.86953126] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.57 (m, 2H), 7.55-7.53 (m, 2H), 7.45-7.42 (m, 2H), 7.36-7.30 (m, 3H), 3.03 (t, J = 7.9 Hz, 2H), 2.97 (s, 3H), 2.94 (s, 3H), 2.66 (t, J = 7.9 Hz, 2H) | null | [('m', [], '2H', 7.6, 7.57), ('m', [], '2H', 7.55, 7.53), ('m', [], '2H', 7.45, 7.42), ('m', [], '3H', 7.36, 7.3), ('t', ['7.9Hz'], '2H', 3.03, 3.03), ('s', [], '3H', 2.97, 2.97), ('s', [], '3H', 2.94, 2.94), ('t', ['7.9Hz'], '2H', 2.66, 2.66)] | 19 | 8 | 19 |
10.1039_d0cc06468h | CN(C)C(=O)CCc1ccc(-c2ccccc2)cc1 | 23 | 23 | [0.15078323 0.74765631 0.37833887 0.82968756] | [0.14857395 0.83828126 0.85167668 0.86953126] | 13C NMR | 100 MHz | CDCl3 | 172.1, 141.0, 140.7, 139.1, 128.9, 128.8, 127.2, 127.1, 127.0, 37.2, 35.5, 35.2, 31.0 | null | [(172.1, None, None), (141.0, None, None), (140.7, None, None), (139.1, None, None), (128.9, None, None), (128.8, None, None), (127.2, None, None), (127.1, None, None), (127.0, None, None), (37.2, None, None), (35.5, None, None), (35.2, None, None), (31.0, None, None)] | 17 | 12 | 13 |
10.1039_d0cc06468h | O=C(CCc1ccc(F)cc1)Nc1ccccc1 | 24 | 24 | [0.15216403 0.18466797 0.32504003 0.26601564] | [0.14802163 0.27441408 0.80859575 0.30566406] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.43 (m, 2H), 7.31-7.25 (m, 3H), 7.18-7.14 (m, 2H), 7.12-7.06 (m, 1H), 6.98-6.93(m, 2H), 3.00 (t, J = 7.6 Hz, 2H), 2.61 (t, J = 7.6 Hz, 2H) | null | [('m', [], '2H', 7.45, 7.43), ('m', [], '3H', 7.31, 7.25), ('m', [], '2H', 7.18, 7.14), ('m', [], '1H', 7.12, 7.06), ('m', [], '2H', 6.98, 6.93), ('t', ['7.6Hz'], '2H', 3.0, 3.0), ('t', ['7.6Hz'], '2H', 2.61, 2.61)] | 14 | 8 | 14 |
10.1039_d0cc06468h | O=C(CCc1ccc(F)cc1)Nc1ccccc1 | 24 | 24 | [0.15216403 0.18466797 0.32504003 0.26601564] | [0.14802163 0.27441408 0.80859575 0.30566406] | 19F NMR | 376 MHz | CDCl3 | -116.8 | null | [(-116.8, None, None)] | 1 | 1 | 1 |
10.1039_d0cc06468h | O=C(CCc1ccc(F)cc1)Nc1ccccc1 | 24 | 24 | [0.15216403 0.18466797 0.32504003 0.26601564] | [0.14802163 0.27441408 0.80859575 0.30566406] | 13C NMR | 100 MHz | CDCl3 | 170.4, 161.6 (d, JC-F = 242.7 Hz), 137.8, 136.4 (d, JC-F = 3.2 Hz), 129.9 (d, JC-F = 7.9 Hz), 129.1, 124.5, 120.1, 115.5 (d, JC-F = 21.1 Hz), 39.6, 30.8 | null | [(170.4, None, None), (161.6, 'd', 242.7), (137.8, None, None), (136.4, 'd', 3.2), (129.9, 'd', 7.9), (129.1, None, None), (124.5, None, None), (120.1, None, None), (115.5, 'd', 21.1), (39.6, None, None), (30.8, None, None)] | 15 | 11 | 11 |
10.1039_d0cc06468h | O=C(CCc1ccccn1)Nc1ccccc1 | 24 | 24 | [0.15133554 0.45507816 0.30101414 0.53632817] | [0.14912627 0.54531251 0.84615348 0.57656251] | 1H NMR | 400 MHz | CDCl3 | 9.28 (s, 1H), 8.58-8.56 (m, 1H), 7.64 (td, J = 7.7, 1.9 Hz, 1H), 7.53-7.51 (m, 2H), 7.31-7.27 (m, 2H), 7.24 (d, J = 7.9 Hz, 1H), 7.20-7.17 (m, 1H), 7.06 (t, J = 7.4 Hz, 1H), 3.23 (t, J = 6.7 Hz, 2H), 2.87 (t, J = 6.7 Hz, 2H) | null | [('s', [], '1H', 9.28, 9.28), ('m', [], '1H', 8.58, 8.56), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.64, 7.64), ('m', [], '2H', 7.53, 7.51), ('m', [], '2H', 7.31, 7.27), ('d', ['7.9Hz'], '1H', 7.24, 7.24), ('m', [], '1H', 7.2, 7.17), ('t', ['7.4Hz'], '1H', 7.06, 7.06), ('t', ['6.7Hz'], '2H', 3.23, 3.23), ('t', ['6.7Hz'], '2H'... | 14 | 10 | 14 |
10.1039_d0cc06468h | O=C(CCc1ccccn1)Nc1ccccc1 | 24 | 24 | [0.15133554 0.45507816 0.30101414 0.53632817] | [0.14912627 0.54531251 0.84615348 0.57656251] | 13C NMR | 100 MHz | CDCl3 | 171.3, 160.4, 148.8, 138.6, 137.2, 129.0, 123.9, 123.8, 121.9, 119.7, 36.8, 33.3 | null | [(171.3, None, None), (160.4, None, None), (148.8, None, None), (138.6, None, None), (137.2, None, None), (129.0, None, None), (123.9, None, None), (123.8, None, None), (121.9, None, None), (119.7, None, None), (36.8, None, None), (33.3, None, None)] | 14 | 12 | 12 |
10.1039_d0cc06468h | O=C(CCc1cccnc1)Nc1ccccc1 | 24 | 24 | [0.15105939 0.72812506 0.30101414 0.80937503] | [0.14912627 0.81875001 0.84725811 0.85000001] | 13C NMR | 100 MHz | CDCl3 | 170.0, 149.6, 147.7, 138.2, 136.7, 129.1, 124.4, 123.8, 120.0, 38.9, 28.8 | null | [(170.0, None, None), (149.6, None, None), (147.7, None, None), (138.2, None, None), (136.7, None, None), (129.1, None, None), (124.4, None, None), (123.8, None, None), (120.0, None, None), (38.9, None, None), (28.8, None, None)] | 14 | 12 | 11 |
10.1039_d0cc06468h | O=C(CCc1ccncc1)Nc1ccccc1 | 25 | 25 | [0.1516117 0.23515626 0.30570885 0.31718753] | [0.14802163 0.32578127 0.84725811 0.35703127] | 1H NMR | 400 MHz | CDCl3 | 8.49 (s, 2H), 7.61 (s, 1H), 7.48 (d, J = 7.9 Hz, 2H), 7.30 (t, J = 7.8 Hz, 2H), 7.22-7.20 (m, 2H), 7.10 (t, J = 7.4 Hz, 1H), 3.06 (t, J = 7.4 Hz, 2H), 2.69 (t, J = 7.5 Hz, 2H) | null | [('s', [], '2H', 8.49, 8.49), ('s', [], '1H', 7.61, 7.61), ('d', ['7.9Hz'], '2H', 7.48, 7.48), ('t', ['7.8Hz'], '2H', 7.3, 7.3), ('m', [], '2H', 7.22, 7.2), ('t', ['7.4Hz'], '1H', 7.1, 7.1), ('t', ['7.4Hz'], '2H', 3.06, 3.06), ('t', ['7.5Hz'], '2H', 2.69, 2.69)] | 14 | 8 | 14 |
10.1039_d0cc06468h | O=C(CCc1ccncc1)Nc1ccccc1 | 25 | 25 | [0.1516117 0.23515626 0.30570885 0.31718753] | [0.14802163 0.32578127 0.84725811 0.35703127] | 13C NMR | 100 MHz | CDCl3 | 169.5, 151.0, 149.2, 137.8, 129.2, 124.6, 124.3, 120.1, 37.8, 30.7 | null | [(169.5, None, None), (151.0, None, None), (149.2, None, None), (137.8, None, None), (129.2, None, None), (124.6, None, None), (124.3, None, None), (120.1, None, None), (37.8, None, None), (30.7, None, None)] | 14 | 10 | 10 |
10.1039_d0cc06468h | O=C(CCc1ccco1)Nc1ccccc1 | 25 | 25 | [0.15105939 0.50859378 0.2977002 0.58984379] | [0.14802163 0.59921877 0.82461304 0.63046881] | 1H NMR | 400 MHz | CDCl3 | 7.46 (d, J = 7.3 Hz, 2H), 7.33-7.29 (m, 3H), 7.18-7.15 (m, 1H), 7.10 (t, J = 7.4 Hz, 1H), 6.29 (dd, J = 3.3, 2.0 Hz, 1H), 6.08 (d, J = 3.1 Hz, 1H), 3.08 (t, J = 7.4 Hz, 2H), 2.70 (t, J = 7.4 Hz, 2H) | null | [('d', ['7.3Hz'], '2H', 7.46, 7.46), ('m', [], '3H', 7.33, 7.29), ('m', [], '1H', 7.18, 7.15), ('t', ['7.4Hz'], '1H', 7.1, 7.1), ('dd', ['3.3Hz', '2.0Hz'], '1H', 6.29, 6.29), ('d', ['3.1Hz'], '1H', 6.08, 6.08), ('t', ['7.4Hz'], '2H', 3.08, 3.08), ('t', ['7.4Hz'], '2H', 2.7, 2.7)] | 13 | 9 | 13 |
10.1039_d0cc06468h | O=C(CCc1ccco1)Nc1ccccc1 | 25 | 25 | [0.15105939 0.50859378 0.2977002 0.58984379] | [0.14802163 0.59921877 0.82461304 0.63046881] | 13C NMR | 100 MHz | CDCl3 | 170.2, 154.2, 141.4, 137.9, 129.1, 124.5, 120.1, 110.5, 105.9, 36.1, 24.0 | null | [(170.2, None, None), (154.2, None, None), (141.4, None, None), (137.9, None, None), (129.1, None, None), (124.5, None, None), (120.1, None, None), (110.5, None, None), (105.9, None, None), (36.1, None, None), (24.0, None, None)] | 13 | 11 | 11 |
10.1039_d0cc06468h | O=C(CCc1ccoc1)Nc1ccccc1 | 25 | 25 | [0.15078323 0.78164064 0.29825254 0.86250004] | [0.14802163 0.87265631 0.82626996 0.90390631] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 7.8 Hz, 2H), 7.36 (t, J = 1.7 Hz, 1H), 7.33-7.28 (m, 3H), 7.22 (s, 1H), 7.10 (t, J = 7.4 Hz, 1H), 6.31 (s, 1H), 2.87 (t, J = 7.4 Hz, 2H), 2.59 (t, J = 7.4 Hz, 2H) | null | [('d', ['7.8Hz'], '2H', 7.47, 7.47), ('t', ['1.7Hz'], '1H', 7.36, 7.36), ('m', [], '3H', 7.33, 7.28), ('s', [], '1H', 7.22, 7.22), ('t', ['7.4Hz'], '1H', 7.1, 7.1), ('s', [], '1H', 6.31, 6.31), ('t', ['7.4Hz'], '2H', 2.87, 2.87), ('t', ['7.4Hz'], '2H', 2.59, 2.59)] | 13 | 9 | 13 |
10.1039_d0cc06468h | O=C(CCc1ccoc1)Nc1ccccc1 | 25 | 25 | [0.15078323 0.78164064 0.29825254 0.86250004] | [0.14802163 0.87265631 0.82626996 0.90390631] | 13C NMR | 100 MHz | CDCl3 | 170.5, 143.2, 139.4, 137.8, 129.1, 124.5, 123.7, 120.0, 110.9, 38.4, 20.9 | null | [(170.5, None, None), (143.2, None, None), (139.4, None, None), (137.8, None, None), (129.1, None, None), (124.5, None, None), (123.7, None, None), (120.0, None, None), (110.9, None, None), (38.4, None, None), (20.9, None, None)] | 13 | 11 | 11 |
10.1039_d0cc06468h | O=C(CCc1cccs1)Nc1ccccc1 | 26 | 26 | [0.15078323 0.23515626 0.29797637 0.31718753] | [0.14802163 0.32578127 0.84504885 0.37578128] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, J = 7.9 Hz, 2H), 7.31 (t, J = 7.8 Hz, 2H), 7.15 (dd, J = 5.1, 1.2 Hz, 1H), 7.10 (t, J = 7.4 Hz, 1H), 6.94-6.92 (m, 1H), 6.88-6.87 (m, 1H), 3.28 (t, J = 7.4 Hz, 2H), 2.72 (t, J = 7.3 Hz, 2H) | null | [('d', ['7.9Hz'], '2H', 7.45, 7.45), ('t', ['7.8Hz'], '2H', 7.31, 7.31), ('dd', ['5.1Hz', '1.2Hz'], '1H', 7.15, 7.15), ('t', ['7.4Hz'], '1H', 7.1, 7.1), ('m', [], '1H', 6.94, 6.92), ('m', [], '1H', 6.88, 6.87), ('t', ['7.4Hz'], '2H', 3.28, 3.28), ('t', ['7.3Hz'], '2H', 2.72, 2.72)] | 13 | 9 | 12 |
10.1039_d0cc06468h | O=C(CCc1cccs1)Nc1ccccc1 | 26 | 26 | [0.15078323 0.23515626 0.29797637 0.31718753] | [0.14802163 0.32578127 0.84504885 0.37578128] | 13C NMR | 100 MHz | CDCl3 | 169.8, 143.3, 137.8, 129.1, 127.2, 125.2, 124.5, 123.8, 120.0, 39.8, 25.8 | null | [(169.8, None, None), (143.3, None, None), (137.8, None, None), (129.1, None, None), (127.2, None, None), (125.2, None, None), (124.5, None, None), (123.8, None, None), (120.0, None, None), (39.8, None, None), (25.8, None, None)] | 13 | 11 | 11 |
10.1039_d0cc06468h | O=C(CCc1ccsc1)Nc1ccccc1 | 26 | 26 | [0.15105939 0.52734379 0.29797637 0.60859379] | [0.14802163 0.61875006 0.85167668 0.75468753] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 7.3 Hz, 2H), 7.33-7.27 (m, 3H), 7.10 (t, J = 7.3 Hz, 1H), 7.04 (m, 2H), 7.00-6.98 (m, 1H), 3.09 (t, J = 7.4 Hz, 2H), 2.66 (t, J = 7.4 Hz, 2H) | null | [('d', ['7.3Hz'], '2H', 7.44, 7.44), ('m', [], '3H', 7.33, 7.27), ('t', ['7.3Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 7.04, 7.04), ('m', [], '1H', 7.0, 6.98), ('t', ['7.4Hz'], '2H', 3.09, 3.09), ('t', ['7.4Hz'], '2H', 2.66, 2.66)] | 13 | 9 | 13 |
10.1039_d0cc06468h | O=C(CCc1ccsc1)Nc1ccccc1 | 26 | 26 | [0.15105939 0.52734379 0.29797637 0.60859379] | [0.14802163 0.61875006 0.85167668 0.75468753] | 13C NMR | 100 MHz | CDCl3 | 170.4, 141.0, 137.8, 129.1, 128.1, 126.1, 124.5, 121.1, 120.0, 38.9, 26.1 | null | [(170.4, None, None), (141.0, None, None), (137.8, None, None), (129.1, None, None), (128.1, None, None), (126.1, None, None), (124.5, None, None), (121.1, None, None), (120.0, None, None), (38.9, None, None), (26.1, None, None)] | 13 | 11 | 11 |
10.1039_d0cc06468h | O=C(CCCCc1ccccc1)Nc1ccccc1 | 26 | 27 | [0.15133554 0.80312501 0.3424381 0.88437506] | [0.14857395 0.08925782 0.85167668 0.12031251] | 1H NMR | 400 MHz | CDCl3 | 7.49 (d, J = 7.8 Hz, 2H), 7.33-7.28 (m, 4H), 7.20-7.17 (m, 3H), 7.13-7.08 (m, 2H), 2.66 (t, J = 7.2 Hz, 2H), 2.37 (t, J = 7.2 Hz, 2H), 1.82-1.69 (m, 4H) | null | [('d', ['7.8Hz'], '2H', 7.49, 7.49), ('m', [], '4H', 7.33, 7.28), ('m', [], '3H', 7.2, 7.17), ('m', [], '2H', 7.13, 7.08), ('t', ['7.2Hz'], '2H', 2.66, 2.66), ('t', ['7.2Hz'], '2H', 2.37, 2.37), ('m', [], '4H', 1.82, 1.69)] | 19 | 11 | 19 |
10.1039_d0cc06468h | O=C(CCCCc1ccccc1)Nc1ccccc1 | 26 | 27 | [0.15133554 0.80312501 0.3424381 0.88437506] | [0.14857395 0.08925782 0.85167668 0.12031251] | 13C NMR | 100 MHz | CDCl3 | 171.2, 142.2, 138.0, 129.1, 128.59, 128.56, 126.0, 124.4, 119.9, 37.8, 35.8, 31.1, 25.4 | null | [(171.2, None, None), (142.2, None, None), (138.0, None, None), (129.1, None, None), (128.59, None, None), (128.56, None, None), (126.0, None, None), (124.4, None, None), (119.9, None, None), (37.8, None, None), (35.8, None, None), (31.1, None, None), (25.4, None, None)] | 17 | 13 | 13 |
10.1039_d0cc06468h | CCCCCC(=O)Nc1ccccc1 | 27 | 27 | [0.15133554 0.24765627 0.30101414 0.32968752] | [0.14802163 0.33789066 0.84946742 0.36914066] | 1H NMR | 400 MHz | CDCl3 | 7.51 (d, J = 7.9 Hz, 2H), 7.31 (t, J = 7.8 Hz, 2H), 7.22 (s, 1H), 7.09 (t, J = 7.4 Hz, 1H), 2.35 (t, J = 7.6 Hz, 2H), 1.77-1.69 (m, 2H), 1.38-1.33 (m, 4H), 0.93-0.89 (m, 3H) | null | [('d', ['7.9Hz'], '2H', 7.51, 7.51), ('t', ['7.8Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 7.22, 7.22), ('t', ['7.4Hz'], '1H', 7.09, 7.09), ('t', ['7.6Hz'], '2H', 2.35, 2.35), ('m', [], '2H', 1.77, 1.69), ('m', [], '4H', 1.38, 1.33), ('m', [], '3H', 0.93, 0.89)] | 17 | 9 | 17 |
10.1039_d0cc06468h | CCCCCC(=O)Nc1ccccc1 | 27 | 27 | [0.15133554 0.24765627 0.30101414 0.32968752] | [0.14802163 0.33789066 0.84946742 0.36914066] | 13C NMR | 100 MHz | CDCl3 | 171.6, 138.1, 129.1, 124.3, 119.9, 38.0, 31.6, 25.5, 22.6, 14.1 | null | [(171.6, None, None), (138.1, None, None), (129.1, None, None), (124.3, None, None), (119.9, None, None), (38.0, None, None), (31.6, None, None), (25.5, None, None), (22.6, None, None), (14.1, None, None)] | 12 | 10 | 10 |
10.1039_d0cc06468h | CCCCCCCC(=O)Nc1ccccc1 | 27 | 27 | [0.15105939 0.52187501 0.3410573 0.60312502] | [0.14802163 0.61132812 0.85001971 0.64257812] | 1H NMR | 400 MHz | CDCl3 | 7.51 (d, J = 7.9 Hz, 2H), 7.31 (t, J = 7.7 Hz, 2H), 7.18 (s, 1H), 7.10 (t, J = 7.4 Hz, 1H), 2.35 (t, J = 7.3 Hz, 2H), 1.75-1.71 (m, 2H), 1.35-1.27 (m, 8H), 0.90-0.86 (m, 3H) | null | [('d', ['7.9Hz'], '2H', 7.51, 7.51), ('t', ['7.7Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 7.18, 7.18), ('t', ['7.4Hz'], '1H', 7.1, 7.1), ('t', ['7.3Hz'], '2H', 2.35, 2.35), ('m', [], '2H', 1.75, 1.71), ('m', [], '8H', 1.35, 1.27), ('m', [], '3H', 0.9, 0.86)] | 21 | 11 | 21 |
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