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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccccc1)c1ccccc1 | 15 | 15 | [0.14940243 0.12871095 0.28085448 0.18847658] | [0.14691699 0.2046875 0.84781045 0.33046876] | 1H NMR | 600 MHz | CDCl3 | 7.76 (d, J = 7.3 Hz, 2H), 7.60-7.56 (m, 1H), 7.51-7.48 (m, 2H), 7.31-7.26 (m, 2H), 7.24-7.21 (m, 1H), 7.02 (d, J = 8.3 Hz, 2H), 5.64-5.55 (m, 1H), 4.98-4.94 (m, 2H), 4.29 (dd, J = 7.6, 3.9 Hz, 1H), 3.34 (ddd, J = 13.0, 8.3, 5.5 Hz, 1H), 3.02 (ddd, J = 13.1, 9.1, 4.3 Hz, 1H), 2.82-2.73 (m, 1H), 2.41-2.27 (m, 2H) | null | [('d', ['7.3Hz'], '2H', 7.76, 7.76), ('m', [], '1H', 7.6, 7.56), ('m', [], '2H', 7.51, 7.48), ('m', [], '2H', 7.31, 7.26), ('m', [], '1H', 7.24, 7.21), ('d', ['8.3Hz'], '2H', 7.02, 7.02), ('m', [], '1H', 5.64, 5.55), ('m', [], '2H', 4.98, 4.94), ('dd', ['7.6Hz', '3.9Hz'], '1H', 4.29, 4.29), ('ddd', ['13.0Hz', '8.3Hz', ... | 19 | 12 | 19 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccccc1)c1ccccc1 | 15 | 15 | [0.14940243 0.12871095 0.28085448 0.18847658] | [0.14691699 0.2046875 0.84781045 0.33046876] | 13C NMR | 151 MHz | CDCl3 | 140.9, 139.9, 135.4, 132.7, 129.1, 128.9, 127.7, 127.3, 127.0, 117.1, 47.8, 45.3, 38.1 | null | [(140.9, None, None), (139.9, None, None), (135.4, None, None), (132.7, None, None), (129.1, None, None), (128.9, None, None), (127.7, None, None), (127.3, None, None), (127.0, None, None), (117.1, None, None), (47.8, None, None), (45.3, None, None), (38.1, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(OC)cc1)c1ccccc1 | 15 | 15 | [0.14912627 0.63671875 0.31261285 0.69921882] | [0.1474693 0.71484382 0.81908985 0.72890626] | 1H NMR | 600 MHz | CDCl3 | 7.69 (d, J = 9.8 Hz, 2H), 7.30-7.25 (m, 2H), 7.25-7.21 (m, 1H), 7.03 (d, J = 8.3 Hz, 2H), 6.95-6.94 (m, 2H), 5.67-5.55 (m, 1H), 5.00-4.89 (m, 2H), 4.25 (dd, J = 7.9, 4.0 Hz, 1H), 3.87 (s, 3H), 3.29 (ddd, J = 13.3, 8.1, 5.5 Hz, 1H), 2.81-2.74 (m, 1H), 2.41-2.24 (m, 2H) | null | [('d', ['9.8Hz'], '2H', 7.69, 7.69), ('m', [], '2H', 7.3, 7.25), ('m', [], '1H', 7.25, 7.21), ('d', ['8.3Hz'], '2H', 7.03, 7.03), ('m', [], '2H', 6.95, 6.94), ('m', [], '1H', 5.67, 5.55), ('m', [], '2H', 5.0, 4.89), ('dd', ['7.9Hz', '4.0Hz'], '1H', 4.25, 4.25), ('s', [], '3H', 3.87, 3.87), ('ddd', ['13.3Hz', '8.1Hz', '... | 21 | 12 | 20 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(OC)cc1)c1ccccc1 | 15 | 15 | [0.14912627 0.63671875 0.31261285 0.69921882] | [0.1474693 0.71484382 0.81908985 0.72890626] | 13C NMR | 151 MHz | CDCl3 | 162.9, 141.0, 135.4, 131.4, 129.2, 128.9, 127.7, 127.2, 117.1, 114.2, 55.7, 47.7, 45.2, 38.1 | null | [(162.9, None, None), (141.0, None, None), (135.4, None, None), (131.4, None, None), (129.2, None, None), (128.9, None, None), (127.7, None, None), (127.2, None, None), (117.1, None, None), (114.2, None, None), (55.7, None, None), (47.7, None, None), (45.2, None, None), (38.1, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1 | 16 | 16 | [0.14912627 0.30937503 0.29825254 0.37226563] | [0.14857395 0.38593751 0.84670582 0.51250003] | 1H NMR | 600 MHz | CDCl3 | 7.78-7.74 (m, 2H), 7.31-7.22 (m, 3H), 7.19-7.13 (m, 2H), 7.02 (d, J = 7.1 Hz, 2H), 5.63-5.53 (m, 1H), 5.01-4.94 (m, 2H), 4.33 (dd, J = 7.4, 4.3 Hz, 1H), 3.32 (ddd, J = 13.1, 8.1, 5.3 Hz, 1H), 3.01 (ddd, J = 13.5, 9.2, 4.4 Hz, 1H), 2.81-2.73 (m, 1H), 2.35-2.28 (m, 2H) | null | [('m', [], '2H', 7.78, 7.74), ('m', [], '3H', 7.31, 7.22), ('m', [], '2H', 7.19, 7.13), ('d', ['7.1Hz'], '2H', 7.02, 7.02), ('m', [], '1H', 5.63, 5.53), ('m', [], '2H', 5.01, 4.94), ('dd', ['7.4Hz', '4.3Hz'], '1H', 4.33, 4.33), ('ddd', ['13.1Hz', '8.1Hz', '5.3Hz'], '1H', 3.32, 3.32), ('ddd', ['13.5Hz', '9.2Hz', '4.4Hz'... | 18 | 11 | 18 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1 | 16 | 16 | [0.14912627 0.30937503 0.29825254 0.37226563] | [0.14857395 0.38593751 0.84670582 0.51250003] | 13C NMR | 151 MHz | CDCl3 | 165.0 (d, J = 255.0 Hz), 140.8, 135.9 (d, J = 3.0 Hz), 135.3, 129.8 (d, J = 9.6 Hz), 129.0, 127.7, 127.3, 117.2, 116.3 (d, J = 22.7 Hz), 47.7, 45.3, 38.0 | null | [(165.0, 'd', 255.0), (140.8, None, None), (135.9, 'd', 3.0), (135.3, None, None), (129.8, 'd', 9.6), (129.0, None, None), (127.7, None, None), (127.3, None, None), (117.2, None, None), (116.3, 'd', 22.7), (47.7, None, None), (45.3, None, None), (38.0, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1 | 16 | 16 | [0.14912627 0.30937503 0.29825254 0.37226563] | [0.14857395 0.38593751 0.84670582 0.51250003] | 19F NMR | 565 MHz | CDCl3 | -105.4 | null | [(-105.4, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 16 | 17 | [0.14940243 0.84609376 0.30902276 0.91015632] | [0.1474693 0.09394532 0.84781045 0.21953126] | 1H NMR | 600 MHz | CDCl3 | 7.77-7.75 (m, 2H), 7.30-7.27 (m, 2H), 7.25-7.23 (m, 1H), 7.17-7.15 (m, 2H), 7.03 (d, J = 7.1 Hz, 2H), 5.66-5.55 (m, 1H), 5.01-4.95 (m, 2H), 4.30 (dd, J = 7.4, 4.1 Hz, 1H), 3.33 (m, 1H), 3.09-2.99 (m, 1H), 2.82-2.74 (m, 1H), 2.38-2.31 (m, 2H) | null | [('m', [], '2H', 7.77, 7.75), ('m', [], '2H', 7.3, 7.27), ('m', [], '1H', 7.25, 7.23), ('m', [], '2H', 7.17, 7.15), ('d', ['7.1Hz'], '2H', 7.03, 7.03), ('m', [], '1H', 5.66, 5.55), ('m', [], '2H', 5.01, 4.95), ('dd', ['7.4Hz', '4.1Hz'], '1H', 4.3, 4.3), ('m', [], '1H', 3.33, 3.33), ('m', [], '1H', 3.09, 2.99), ('m', []... | 18 | 11 | 18 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 16 | 17 | [0.14940243 0.84609376 0.30902276 0.91015632] | [0.1474693 0.09394532 0.84781045 0.21953126] | 13C NMR | 151 MHz | CDCl3 | 165.9, 164.2, 140.8, 135.2, 129.7 (q, J = 9.5 Hz), 128.9, 127.6, 127.3, 117.2, 116.4, 116.2, 47.7, 45.3, 38.0 | null | [(165.9, None, None), (164.2, None, None), (140.8, None, None), (135.2, None, None), (129.7, 'q', 9.5), (128.9, None, None), (127.6, None, None), (127.3, None, None), (117.2, None, None), (116.4, None, None), (116.2, None, None), (47.7, None, None), (45.3, None, None), (38.0, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 16 | 17 | [0.14940243 0.84609376 0.30902276 0.91015632] | [0.1474693 0.09394532 0.84781045 0.21953126] | 19F NMR | 565 MHz | CDCl3 | -62.5 | null | [(-62.5, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc1 | 17 | 17 | [0.1488501 0.53203128 0.29604326 0.59296879] | [0.1474693 0.60859379 0.84836274 0.73437507] | 1H NMR | 600 MHz | CDCl3 | 7.28 (d, J = 7.5 Hz, 2H), 7.26-7.23 (m, 1H), 7.04-7.01 (m, 2H), 6.93 (s, 2H), 5.63-5.53 (m, 1H), 5.00-4.93 (m, 2H), 4.24 (dd, J = 8.4, 4.0 Hz, 1H), 3.33-3.24 (m, 1H), 2.99-2.90 (m, 1H), 2.80-2.73 (m, 1H), 2.46 (s, 6H), 2.31 (s, 3H), 2.30-2.27 (m, 2H) | null | [('d', ['7.5Hz'], '2H', 7.28, 7.28), ('m', [], '1H', 7.26, 7.23), ('m', [], '2H', 7.04, 7.01), ('s', [], '2H', 6.93, 6.93), ('m', [], '1H', 5.63, 5.53), ('m', [], '2H', 5.0, 4.93), ('dd', ['8.4Hz', '4.0Hz'], '1H', 4.24, 4.24), ('m', [], '1H', 3.33, 3.24), ('m', [], '1H', 2.99, 2.9), ('m', [], '1H', 2.8, 2.73), ('s', []... | 25 | 12 | 25 |
10.1021_acs.orglett.3c02399 | C=CCC(CNS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc1 | 17 | 17 | [0.1488501 0.53203128 0.29604326 0.59296879] | [0.1474693 0.60859379 0.84836274 0.73437507] | 13C NMR | 151 MHz | CDCl3 | 142.1, 141.0, 139.1, 135.4, 133.5, 131.9, 128.9, 127.6, 127.3, 117.1, 47.3, 45.1, 38.2, 31.6, 22.7, 21.0 | null | [(142.1, None, None), (141.0, None, None), (139.1, None, None), (135.4, None, None), (133.5, None, None), (131.9, None, None), (128.9, None, None), (127.6, None, None), (127.3, None, None), (117.1, None, None), (47.3, None, None), (45.1, None, None), (38.2, None, None), (31.6, None, None), (22.7, None, None), (21.0, No... | 20 | 15 | 16 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 18 | 18 | [0.14995474 0.19218751 0.26207561 0.25507813] | [0.14802163 0.26953127 0.84836274 0.42265628] | 1H NMR | 600 MHz | CDCl3 | 7.52 (d, J = 8.2 Hz, 2H), 7.34-7.30 (m, 3H), 7.28-7.22 (m, 5H), 7.18 (d, J = 8.0 Hz, 2H), 6.91-6.86 (m, 2H), 5.18 (s, 1H), 4.91 (s, 1H), 4.10 (dd, J = 8.7, 3.8 Hz, 1H), 3.35 (ddd, J = 13.5, 8.9, 4.7 Hz, 1H), 3.30 (ddd, J = 13.2, 9.2, 4.1 Hz, 1H), 2.78-2.65 (m, 3H), 2.41 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.52, 7.52), ('m', [], '3H', 7.34, 7.3), ('m', [], '5H', 7.28, 7.22), ('d', ['8.0Hz'], '2H', 7.18, 7.18), ('m', [], '2H', 6.91, 6.86), ('s', [], '1H', 5.18, 5.18), ('s', [], '1H', 4.91, 4.91), ('dd', ['8.7Hz', '3.8Hz'], '1H', 4.1, 4.1), ('ddd', ['13.5Hz', '8.9Hz', '4.7Hz'], '1H', 3.35, 3.35), ('... | 25 | 14 | 25 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 18 | 18 | [0.14995474 0.19218751 0.26207561 0.25507813] | [0.14802163 0.26953127 0.84836274 0.42265628] | 13C NMR | 151 MHz | CDCl3 | 145.4, 143.3, 141.0, 140.3, 136.9, 129.6, 128.9, 128.5, 127.64, 127.62, 127.2, 127.0, 126.3, 115.2, 47.6, 43.2, 40.2, 21.5 | null | [(145.4, None, None), (143.3, None, None), (141.0, None, None), (140.3, None, None), (136.9, None, None), (129.6, None, None), (128.9, None, None), (128.5, None, None), (127.64, None, None), (127.62, None, None), (127.2, None, None), (127.0, None, None), (126.3, None, None), (115.2, None, None), (47.6, None, None), (43... | 24 | 18 | 18 |
10.1021_acs.orglett.3c02399 | C=C(CC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccc(C)cc1 | 18 | 18 | [0.14967859 0.70156251 0.27726439 0.76406251] | [0.14802163 0.77929695 0.84836274 0.90468751] | 1H NMR | 600 MHz | CDCl3 | 7.52 (d, J = 8.2 Hz, 2H), 7.25-7.21 (m, 3H), 7.18-7.16 (m, 4H), 7.14 (d, J = 8.2 Hz, 2H), 6.91-6.87 (m, 2H), 5.16 (s, 1H), 4.86 (s, 1H), 4.08 (dd, J = 8.6, 3.8 Hz, 1H), 3.35 (ddd, J = 13.4, 8.9, 4.7 Hz, 1H), 3.02 (ddd, J = 13.0, 9.0, 3.9 Hz, 1H), 2.70-2.65 (m, 3H), 2.41 (s, 3H), 2.38 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.52, 7.52), ('m', [], '3H', 7.25, 7.21), ('m', [], '4H', 7.18, 7.16), ('d', ['8.2Hz'], '2H', 7.14, 7.14), ('m', [], '2H', 6.91, 6.87), ('s', [], '1H', 5.16, 5.16), ('s', [], '1H', 4.86, 4.86), ('dd', ['8.6Hz', '3.8Hz'], '1H', 4.08, 4.08), ('ddd', ['13.4Hz', '8.9Hz', '4.7Hz'], '1H', 3.35, 3.35),... | 27 | 14 | 27 |
10.1021_acs.orglett.3c02399 | C=C(CC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccc(C)cc1 | 18 | 18 | [0.14967859 0.70156251 0.27726439 0.76406251] | [0.14802163 0.77929695 0.84836274 0.90468751] | 13C NMR | 151 MHz | CDCl3 | 145.2, 143.2, 141.1, 137.4, 137.3, 137.0, 129.6, 129.2, 128.9, 127.6, 127.2, 127.0, 126.1, 114.4, 47.6, 43.2, 40.3, 21.5, 21.2 | null | [(145.2, None, None), (143.2, None, None), (141.1, None, None), (137.4, None, None), (137.3, None, None), (137.0, None, None), (129.6, None, None), (129.2, None, None), (128.9, None, None), (127.6, None, None), (127.2, None, None), (127.0, None, None), (126.1, None, None), (114.4, None, None), (47.6, None, None), (43.2... | 25 | 19 | 19 |
10.1021_acs.orglett.3c02399 | C=C(CC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1cc(F)cc(F)c1 | 19 | 19 | [0.14912627 0.40546876 0.28057831 0.46953128] | [0.14802163 0.48203127 0.84946742 0.63593754] | 1H NMR | 400 MHz | CDCl3 | 7.57 (d, J = 8.0 Hz, 2H), 7.27-7.21 (m, 5H), 6.90 (d, J = 6.8 Hz, 2H), 6.78-6.66 (m, 3H), 5.21 (s, 1H), 4.97 (s, 1H), 4.14 (d, J = 8.1 Hz, 1H), 3.37-3.27 (m, 1H), 3.14-2.99 (m, 1H), 2.79-2.59 (m, 3H), 2.43 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.57, 7.57), ('m', [], '5H', 7.27, 7.21), ('d', ['6.8Hz'], '2H', 6.9, 6.9), ('m', [], '3H', 6.78, 6.66), ('s', [], '1H', 5.21, 5.21), ('s', [], '1H', 4.97, 4.97), ('d', ['8.1Hz'], '1H', 4.14, 4.14), ('m', [], '1H', 3.37, 3.27), ('m', [], '1H', 3.14, 2.99), ('m', [], '3H', 2.79, 2.59), ('s', [], ... | 23 | 13 | 23 |
10.1021_acs.orglett.3c02399 | C=C(CC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1cc(F)cc(F)c1 | 19 | 19 | [0.14912627 0.40546876 0.28057831 0.46953128] | [0.14802163 0.48203127 0.84946742 0.63593754] | 13C NMR | 151 MHz | CDCl3 | 163.8 (d, J = 13.6 Hz), 162.2 (d, J = 12.1 Hz), 143.9 (t, J = 18.1 Hz), 143.5 (d, J = 10.6 Hz), 140.3, 136.9, 129.6, 129.0, 127.6, 127.4, 127.0, 117.1, 109.2 (d, J = 4.5 Hz), 109.1 (d, J = 4.5 Hz), 102.8 (t, J = 25.7 Hz), 47.5, 43.5, 39.6, 21.5 | null | [(163.8, 'd', 13.6), (162.2, 'd', 12.1), (143.9, 't', 18.1), (143.5, 'd', 10.6), (140.3, None, None), (136.9, None, None), (129.6, None, None), (129.0, None, None), (127.6, None, None), (127.4, None, None), (127.0, None, None), (117.1, None, None), (109.2, 'd', 4.5), (109.1, 'd', 4.5), (102.8, 't', 25.7), (47.5, None, ... | 24 | 18 | 19 |
10.1021_acs.orglett.3c02399 | C=C(CC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1cc(F)cc(F)c1 | 19 | 19 | [0.14912627 0.40546876 0.28057831 0.46953128] | [0.14802163 0.48203127 0.84946742 0.63593754] | 19F NMR | 565 MHz | CDCl3 | -109.77 | null | [(-109.77, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)c1ccc(Cl)cc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 20 | 20 | [0.14912627 0.12695313 0.27229351 0.18964844] | [0.1474693 0.20507814 0.84946742 0.35781251] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 8.2 Hz, 2H), 7.30-7.16 (m, 9H), 6.87 (d, J = 7.0 Hz, 2H), 5.18-5.15 (s, 1H), 4.93 (s, 1H), 4.14 (dd, J = 8.6, 3.6 Hz, 1H), 3.32 (ddd, J = 13.5, 8.9, 5.2 Hz, 1H), 3.03 (ddd, J = 13.0, 9.2, 3.9 Hz, 1H), 2.81-2.54 (m, 3H), 2.42 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.52, 7.52), ('m', [], '9H', 7.3, 7.16), ('d', ['7.0Hz'], '2H', 6.87, 6.87), ('s', [], '1H', 5.18, 5.15), ('s', [], '1H', 4.93, 4.93), ('dd', ['8.6Hz', '3.6Hz'], '1H', 4.14, 4.14), ('ddd', ['13.5Hz', '8.9Hz', '5.2Hz'], '1H', 3.32, 3.32), ('ddd', ['13.0Hz', '9.2Hz', '3.9Hz'], '1H', 3.03, 3.03), (... | 24 | 13 | 24 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)c1ccc(Cl)cc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 20 | 20 | [0.14912627 0.12695313 0.27229351 0.18964844] | [0.1474693 0.20507814 0.84946742 0.35781251] | 13C NMR | 151 MHz | CDCl3 | 143.3, 142.4, 139.7, 137.7, 136.0, 132.4, 128.6, 127.9, 127.6, 126.6, 126.3, 125.9, 125.3, 114.7, 46.6, 42.3, 39.0, 20.5 | null | [(143.3, None, None), (142.4, None, None), (139.7, None, None), (137.7, None, None), (136.0, None, None), (132.4, None, None), (128.6, None, None), (127.9, None, None), (127.6, None, None), (126.6, None, None), (126.3, None, None), (125.9, None, None), (125.3, None, None), (114.7, None, None), (46.6, None, None), (42.3... | 24 | 18 | 18 |
10.1021_acs.orglett.3c02399 | C=C(CC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccccc1C | 21 | 21 | [0.14940243 0.38671879 0.25241002 0.45078127] | [0.14802163 0.46484379 0.84946742 0.61796878] | 1H NMR | 400 MHz | CDCl3 | 7.57 (d, J = 8.3 Hz, 2H), 7.26-7.18 (m, 5H), 7.17-7.09 (m, 3H), 6.96-6.86 (m, 3H), 5.08 (s, 1H), 4.84 (s, 1H), 4.17-4.00 (m, 1H), 3.34 (ddd, J = 12.9, 6.7, 3.2 Hz, 1H), 3.02-2.92 (m, 1H), 2.71-2.62 (m, 3H), 2.42 (s, 3H), 2.13 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.57, 7.57), ('m', [], '5H', 7.26, 7.18), ('m', [], '3H', 7.17, 7.09), ('m', [], '3H', 6.96, 6.86), ('s', [], '1H', 5.08, 5.08), ('s', [], '1H', 4.84, 4.84), ('m', [], '1H', 4.17, 4.0), ('ddd', ['12.9Hz', '6.7Hz', '3.2Hz'], '1H', 3.34, 3.34), ('m', [], '1H', 3.02, 2.92), ('m', [], '3H', 2.71, 2.... | 27 | 16 | 27 |
10.1021_acs.orglett.3c02399 | C=C(CC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccccc1C | 21 | 21 | [0.14940243 0.38671879 0.25241002 0.45078127] | [0.14802163 0.46484379 0.84946742 0.61796878] | 13C NMR | 151 MHz | CDCl3 | 146.4, 143.3, 141.5, 140.9, 136.9, 134.9, 130.4, 129.7, 128.8, 128.4, 127.9, 127.2, 127.1, 125.5, 116.9, 48.2, 43.3, 41.5, 21.6, 19.9 | null | [(146.4, None, None), (143.3, None, None), (141.5, None, None), (140.9, None, None), (136.9, None, None), (134.9, None, None), (130.4, None, None), (129.7, None, None), (128.8, None, None), (128.4, None, None), (127.9, None, None), (127.2, None, None), (127.1, None, None), (125.5, None, None), (116.9, None, None), (48.... | 25 | 21 | 20 |
10.1021_acs.orglett.3c02399 | C=C(C)CC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 | 22 | 22 | [0.14926434 0.08925782 0.22410364 0.15351563] | [0.1474693 0.16806641 0.84836274 0.3203125 ] | 1H NMR | 400 MHz | CDCl3 | 7.64 (d, J = 8.1 Hz, 2H), 7.30-7.20 (m, 5H), 7.03 (d, J = 7.2 Hz, 2H), 4.69 (s, 1H), 4.58 (s, 1H), 4.20 (dd, J = 8.1, 3.4 Hz, 1H), 3.36-3.26 (m, 1H), 3.03-2.84 (m, 2H), 2.43 (s, 3H), 2.34-2.19 (m, 2H), 1.61 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.64, 7.64), ('m', [], '5H', 7.3, 7.2), ('d', ['7.2Hz'], '2H', 7.03, 7.03), ('s', [], '1H', 4.69, 4.69), ('s', [], '1H', 4.58, 4.58), ('dd', ['8.1Hz', '3.4Hz'], '1H', 4.2, 4.2), ('m', [], '1H', 3.36, 3.26), ('m', [], '2H', 3.03, 2.84), ('s', [], '3H', 2.43, 2.43), ('m', [], '2H', 2.34, 2.19), ('... | 23 | 12 | 23 |
10.1021_acs.orglett.3c02399 | C=C(C)CC(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 | 22 | 22 | [0.14926434 0.08925782 0.22410364 0.15351563] | [0.1474693 0.16806641 0.84836274 0.3203125 ] | 13C NMR | 151 MHz | CDCl3 | 143.4, 142.5, 141.2, 137.0, 129.7, 128.9, 127.7, 127.2, 127.1, 113.0, 48.0, 43.4, 42.3, 22.2, 21.5 | null | [(143.4, None, None), (142.5, None, None), (141.2, None, None), (137.0, None, None), (129.7, None, None), (128.9, None, None), (127.7, None, None), (127.2, None, None), (127.1, None, None), (113.0, None, None), (48.0, None, None), (43.4, None, None), (42.3, None, None), (22.2, None, None), (21.5, None, None)] | 19 | 15 | 15 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 22 | 22 | [0.14940243 0.56640629 0.2444014 0.62265631] | [0.14691699 0.64023443 0.84946742 0.79335939] | 1H NMR | 600 MHz | CDCl3 | 7.64 (d, J = 8.2 Hz, 2H), 7.30-7.17 (m, 8H), 7.07 (d, J = 6.9 Hz, 2H), 6.99 (d, J = 6.7 Hz, 2H), 4.73 (d, J = 5.0 Hz, 2H), 4.24-4.17 (m, 1H), 3.33-3.13 (m, 3H), 2.98-2.85 (m, 2H), 2.44 (s, 3H), 2.28-2.16 (m, 2H) | null | [('d', ['8.2Hz'], '2H', 7.64, 7.64), ('m', [], '8H', 7.3, 7.17), ('d', ['6.9Hz'], '2H', 7.07, 7.07), ('d', ['6.7Hz'], '2H', 6.99, 6.99), ('d', ['5.0Hz'], '2H', 4.73, 4.73), ('m', [], '1H', 4.24, 4.17), ('m', [], '3H', 3.33, 3.13), ('m', [], '2H', 2.98, 2.85), ('s', [], '3H', 2.44, 2.44), ('m', [], '2H', 2.28, 2.16)] | 27 | 15 | 27 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 22 | 22 | [0.14940243 0.56640629 0.2444014 0.62265631] | [0.14691699 0.64023443 0.84946742 0.79335939] | 13C NMR | 151 MHz | CDCl3 | 145.6, 143.4, 141.1, 139.1, 137.0, 129.7, 129.0, 128.9, 128.4, 127.7, 127.2, 127.1, 126.3, 114.2, 47.9, 43.6, 42.7, 39.7, 21.6 | null | [(145.6, None, None), (143.4, None, None), (141.1, None, None), (139.1, None, None), (137.0, None, None), (129.7, None, None), (129.0, None, None), (128.9, None, None), (128.4, None, None), (127.7, None, None), (127.2, None, None), (127.1, None, None), (126.3, None, None), (114.2, None, None), (47.9, None, None), (43.6... | 25 | 19 | 19 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)Cl)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 23 | 23 | [0.14967859 0.25078126 0.22424173 0.31015627] | [0.14691699 0.32578127 0.84725811 0.45078127] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 8.2 Hz, 2H), 7.32-7.26 (m, 5H), 7.04 (d, J = 8.1 Hz, 2H), 5.09 (s, 1H), 4.98 (s, 1H), 4.25-4.16 (m, 1H), 3.37-3.27 (m, 1H), 3.16-3.04 (m, 2H), 2.71-2.62 (m, 2H), 2.44 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.66, 7.66), ('m', [], '5H', 7.32, 7.26), ('d', ['8.1Hz'], '2H', 7.04, 7.04), ('s', [], '1H', 5.09, 5.09), ('s', [], '1H', 4.98, 4.98), ('m', [], '1H', 4.25, 4.16), ('m', [], '1H', 3.37, 3.27), ('m', [], '2H', 3.16, 3.04), ('m', [], '2H', 2.71, 2.62), ('s', [], '3H', 2.44, 2.44)] | 20 | 11 | 20 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)Cl)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 23 | 23 | [0.14967859 0.25078126 0.22424173 0.31015627] | [0.14691699 0.32578127 0.84725811 0.45078127] | 13C NMR | 151 MHz | CDCl3 | 143.5, 139.8, 139.4, 129.8, 129.0, 127.7, 127.1, 114.1, 47.2, 43.1, 42.7, 29.7, 21.6 | null | [(143.5, None, None), (139.8, None, None), (139.4, None, None), (129.8, None, None), (129.0, None, None), (127.7, None, None), (127.1, None, None), (114.1, None, None), (47.2, None, None), (43.1, None, None), (42.7, None, None), (29.7, None, None), (21.6, None, None)] | 18 | 14 | 13 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)COc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 23 | 23 | [0.14967859 0.72382817 0.27726439 0.78085943] | [0.14802163 0.79765628 0.84836274 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.63 (d, J = 8.2 Hz, 2H), 7.29-7.24 (m, 7H), 7.03 (d, J = 6.7 Hz, 2H), 6.97-6.93 (m 1H), 6.84-6.79 (m, 2H), 5.10 (s, 1H), 4.88 (s, 1H), 4.29 (s, 2H), 4.26-4.21 (m, 1H), 3.35 (ddd, J = 13.1, 8.5, 4.9 Hz, 1H), 3.07-2.92 (m, 2H), 2.52-2.42 (m, 2H), 2.40 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.63, 7.63), ('m', [], '7H', 7.29, 7.24), ('d', ['6.7Hz'], '2H', 7.03, 7.03), ('m', [], '1H', 6.97, 6.93), ('m', [], '2H', 6.84, 6.79), ('s', [], '1H', 5.1, 5.1), ('s', [], '1H', 4.88, 4.88), ('s', [], '2H', 4.29, 4.29), ('m', [], '1H', 4.26, 4.21), ('ddd', ['13.1Hz', '8.5Hz', '4.9Hz'], '1H', 3.... | 27 | 15 | 27 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)COc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 23 | 23 | [0.14967859 0.72382817 0.27726439 0.78085943] | [0.14802163 0.79765628 0.84836274 0.89609381] | 13C NMR | 151 MHz | CDCl3 | 158.5, 143.4, 141.7, 140.9, 137.0, 129.7, 129.5, 129.0, 127.7, 127.3, 127.1, 120.9, 115.2, 114.7, 70.5, 48.1, 43.8, 37.3, 21.5 | null | [(158.5, None, None), (143.4, None, None), (141.7, None, None), (140.9, None, None), (137.0, None, None), (129.7, None, None), (129.5, None, None), (129.0, None, None), (127.7, None, None), (127.3, None, None), (127.1, None, None), (120.9, None, None), (115.2, None, None), (114.7, None, None), (70.5, None, None), (48.1... | 25 | 19 | 19 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)CSCc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 24 | 24 | [0.14940243 0.43632815 0.25655241 0.49414066] | [0.1474693 0.5105469 0.84836274 0.66445314] | 1H NMR | 400 MHz | CDCl3 | 7.56 (d, J = 7.8 Hz, 2H), 7.29-7.22(m, 10H), 6.94 (d, J = 7.0 Hz, 2H), 4.72 (d, J = 15.0 Hz, 2H), 4.28-4.18 (m, 1H), 3.43-3.32 (m, 2H), 3.27-3.16 (m, 1H), 2.95-2.86 (m, 1H), 2.91-2.82 (m, 3H), 2.40-2.30 (m, 5H) | null | [('d', ['7.8Hz'], '2H', 7.56, 7.56), ('m', [], '10H', 7.29, 7.22), ('d', ['7.0Hz'], '2H', 6.94, 6.94), ('d', ['15.0Hz'], '2H', 4.72, 4.72), ('m', [], '1H', 4.28, 4.18), ('m', [], '2H', 3.43, 3.32), ('m', [], '1H', 3.27, 3.16), ('m', [], '1H', 2.95, 2.86), ('m', [], '3H', 2.91, 2.82), ('m', [], '5H', 2.4, 2.3)] | 29 | 16 | 29 |
10.1021_acs.orglett.3c02399 | N(CC(CC(=C)CSCc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 24 | 24 | [0.14940243 0.43632815 0.25655241 0.49414066] | [0.1474693 0.5105469 0.84836274 0.66445314] | 13C NMR | 151 MHz | CDCl3 | 142.4, 140.4, 139.8, 137.0, 135.8, 128.7, 128.0, 127.8, 127.4, 126.7, 126.2, 126.1, 125.9, 114.6, 47.1, 42.5, 36.8, 36.0, 34.1, 20.5 | null | [(142.4, None, None), (140.4, None, None), (139.8, None, None), (137.0, None, None), (135.8, None, None), (128.7, None, None), (128.0, None, None), (127.8, None, None), (127.4, None, None), (126.7, None, None), (126.2, None, None), (126.1, None, None), (125.9, None, None), (114.6, None, None), (47.1, None, None), (42.5... | 26 | 20 | 20 |
10.1021_acs.orglett.3c02399 | N1(S(=O)(=O)c2ccc(C)cc2)CC(c2ccc(Cl)cc2)CC1=O | 26 | 26 | [0.15078323 0.82812507 0.27505511 0.86250004] | [0.14912627 0.87187503 0.84394423 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.91 (d, J = 8.3 Hz, 2H), 7.34 (d, J = 8.2 Hz, 2H), 7.27 (d, J = 8.6 Hz, 2H), 7.06 (d, J = 8.4 Hz, 2H), 4.31 (dd, J = 10.0, 7.8 Hz, 1H), 3.74 (dd, J = 10.0, 7.6 Hz, 1H), 3.61-3.53 (m, 1H), 2.84 (dd, J = 17.3, 8.4 Hz, 1H), 2.56 (dd, J = 17.3, 8.9 Hz, 1H), 2.45 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.91, 7.91), ('d', ['8.2Hz'], '2H', 7.34, 7.34), ('d', ['8.6Hz'], '2H', 7.27, 7.27), ('d', ['8.4Hz'], '2H', 7.06, 7.06), ('dd', ['10.0Hz', '7.8Hz'], '1H', 4.31, 4.31), ('dd', ['10.0Hz', '7.6Hz'], '1H', 3.74, 3.74), ('m', [], '1H', 3.61, 3.53), ('dd', ['17.3Hz', '8.4Hz'], '1H', 2.84, 2.84), ('dd'... | 16 | 8 | 16 |
10.1021_acs.orglett.3c02399 | N1(S(=O)(=O)c2ccc(C)cc2)CC(c2ccc(Cl)cc2)CC1=O | 26 | 26 | [0.15078323 0.82812507 0.27505511 0.86250004] | [0.14912627 0.87187503 0.84394423 0.88750003] | 13C NMR | 151 MHz | CDCl3 | 171.8, 145.4, 138.4, 135.0, 133.5, 129.8, 129.2, 128.1, 128.0, 53.5, 39.4, 36.6, 21.7 | null | [(171.8, None, None), (145.4, None, None), (138.4, None, None), (135.0, None, None), (133.5, None, None), (129.8, None, None), (129.2, None, None), (128.1, None, None), (128.0, None, None), (53.5, None, None), (39.4, None, None), (36.6, None, None), (21.7, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.3c02399 | O=C1CC(c2ccc(Cl)cc2)CN1 | 27 | 27 | [0.14995474 0.72187504 0.26842729 0.74687503] | [0.14691699 0.76093754 0.84836274 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.32 (d, J = 8.4 Hz, 2H), 7.19 (d, J = 8.4 Hz, 2H), 6.06 (s, 1H), 3.72 (t, J = 8.7 Hz, 1H), 3.67-3.54 (m, 1H), 3.31 (dd, J = 9.3, 7.2 Hz, 1H), 2.67 (dd, J = 8.9 Hz, 16.9 Hz, 1H), 2.39 (dd, J = 8.7 Hz, 17.0 Hz, 1H) | null | [('d', ['8.4Hz'], '2H', 7.32, 7.32), ('d', ['8.4Hz'], '2H', 7.19, 7.19), ('s', [], '1H', 6.06, 6.06), ('t', ['8.7Hz'], '1H', 3.72, 3.72), ('m', [], '1H', 3.67, 3.54), ('dd', ['9.3Hz', '7.2Hz'], '1H', 3.31, 3.31), ('dd', ['8.9Hz', '16.9Hz'], '1H', 2.67, 2.67), ('dd', ['8.7Hz', '17.0Hz'], '1H', 2.39, 2.39)] | 10 | 6 | 10 |
10.1021_acs.orglett.3c02399 | O=C1CC(c2ccc(Cl)cc2)CN1 | 27 | 27 | [0.14995474 0.72187504 0.26842729 0.74687503] | [0.14691699 0.76093754 0.84836274 0.91406257] | 13C NMR | 151 MHz | CDCl3 | 176.3, 139.5, 131.9, 128.0, 127.1, 48.3, 38.7, 36.7 | null | [(176.3, None, None), (139.5, None, None), (131.9, None, None), (128.0, None, None), (127.1, None, None), (48.3, None, None), (38.7, None, None), (36.7, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.3c02399 | NCC(CC(=O)O)c1ccc(Cl)cc1 | 28 | 28 | [0.14995474 0.48359379 0.25959018 0.53984378] | [0.14857395 0.55703126 0.84781045 0.62734376] | 1H NMR | 400 MHz | D2O | 7.28 (d, J = 6.6 Hz, 2H), 7.17 (d, J = 6.2 Hz, 2H), 3.23-3.12 (m, 2H), 3.06-3.03 (m, 1H), 2.46 (dd, J = 13.9, 5.1 Hz, 1H), 2.36 (dd, J = 14.7, 7.8 Hz, 1H) | null | [('d', ['6.6Hz'], '2H', 7.28, 7.28), ('d', ['6.2Hz'], '2H', 7.17, 7.17), ('m', [], '2H', 3.23, 3.12), ('m', [], '1H', 3.06, 3.03), ('dd', ['13.9Hz', '5.1Hz'], '1H', 2.46, 2.46), ('dd', ['14.7Hz', '7.8Hz'], '1H', 2.36, 2.36)] | 12 | 7 | 9 |
10.1021_acs.orglett.3c02399 | NCC(CC(=O)O)c1ccc(Cl)cc1 | 28 | 28 | [0.14995474 0.48359379 0.25959018 0.53984378] | [0.14857395 0.55703126 0.84781045 0.62734376] | 13C NMR | 151 MHz | D2O | 179.4, 138.2, 132.9, 129.3, 129.1, 44.0, 42.1, 40.8 | null | [(179.4, None, None), (138.2, None, None), (132.9, None, None), (129.3, None, None), (129.1, None, None), (44.0, None, None), (42.1, None, None), (40.8, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.3c02399 | N1(S(=O)(=O)c2ccc(C)cc2)CC(CC=C)c2ccccc21 | 30 | 30 | [0.57551694 0.46875004 0.64621384 0.52500002] | [0.14691699 0.57539067 0.84836274 0.7292969 ] | 1H NMR | 400 MHz | CDCl3 | 7.69-7.64 (m, 3H), 7.25-7.20 (m, 3H), 7.08 (d, J = 7.3 Hz, 1H), 7.00-6.96 (m, 1H), 5.74-5.52 (m, 1H), 5.02-4.94 (m, 2H), 4.00-3.92 (m, 1H), 3.61 (dd, J = 10.7, 5.9 Hz, 1H), 3.26-3.14 (m, 1H), 2.37 (s, 3H), 2.34-2.25 (m, 1H), 2.00-1.90 (m, 1H) | null | [('m', [], '3H', 7.69, 7.64), ('m', [], '3H', 7.25, 7.2), ('d', ['7.3Hz'], '1H', 7.08, 7.08), ('m', [], '1H', 7.0, 6.96), ('m', [], '1H', 5.74, 5.52), ('m', [], '2H', 5.02, 4.94), ('m', [], '1H', 4.0, 3.92), ('dd', ['10.7Hz', '5.9Hz'], '1H', 3.61, 3.61), ('m', [], '1H', 3.26, 3.14), ('s', [], '3H', 2.37, 2.37), ('m', [... | 19 | 12 | 19 |
10.1021_acs.orglett.3c02399 | N1(S(=O)(=O)c2ccc(C)cc2)CC(CC=C)c2ccccc21 | 30 | 30 | [0.57551694 0.46875004 0.64621384 0.52500002] | [0.14691699 0.57539067 0.84836274 0.7292969 ] | 13C NMR | 151 MHz | CDCl3 | 143.0, 140.8, 133.8, 133.0, 128.6, 127.1, 126.3, 123.4, 122.6, 116.5, 113.8, 53.8, 38.3, 38.0, 20.5 | null | [(143.0, None, None), (140.8, None, None), (133.8, None, None), (133.0, None, None), (128.6, None, None), (127.1, None, None), (126.3, None, None), (123.4, None, None), (122.6, None, None), (116.5, None, None), (113.8, None, None), (53.8, None, None), (38.3, None, None), (38.0, None, None), (20.5, None, None)] | 18 | 16 | 15 |
10.1021_acs.orglett.3c02399 | C(NS(=O)(=O)c1ccc(C)cc1)C(I)c1ccccc1 | 36 | 36 | [0.59595275 0.15410157 0.68321924 0.19316407] | [0.14802163 0.22265627 0.84836274 0.51640628] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 8.1 Hz, 2H), 7.35-7.26 (m, 7H), 5.01 (t, J = 7.8 Hz, 1H), 4.67 (t, J = 6.4 Hz, 1H), 3.74-3.67 (m, 1H), 3.57-3.48 (m, 1H), 2.46 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.72, 7.72), ('m', [], '7H', 7.35, 7.26), ('t', ['7.8Hz'], '1H', 5.01, 5.01), ('t', ['6.4Hz'], '1H', 4.67, 4.67), ('m', [], '1H', 3.74, 3.67), ('m', [], '1H', 3.57, 3.48), ('s', [], '3H', 2.46, 2.46)] | 16 | 9 | 16 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc2ccccc2c1 | 1 | 1 | [0.09451567 0.12226563 0.24467754 0.17988282] | [0.09223736 0.19072267 0.90304235 0.25468751] | 1H NMR | 400 MHz | CDCl3 | 7.91 (d, J = 0.9 Hz, 1H), 7.88-7.84 (m, 3H), 7.54-7.50 (m, 3H), 3.16 (br s, 3H), 3.03 (br s, 3H) | null | [('d', ['0.9Hz'], '1H', 7.91, 7.91), ('m', [], '3H', 7.88, 7.84), ('m', [], '3H', 7.54, 7.5), ('brs', [], '3H', 3.16, 3.16), ('brs', [], '3H', 3.03, 3.03)] | 13 | 8 | 13 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc2ccccc2c1 | 1 | 1 | [0.09451567 0.12226563 0.24467754 0.17988282] | [0.09223736 0.19072267 0.90304235 0.25468751] | 13C NMR | 100 MHz | CDCl3 | 171.7, 133.8, 133.7, 132.8, 128.5, 128.3, 127.9, 127.1, 127.0, 126.7, 124.6, 39.7, 35.6 | null | [(171.7, None, None), (133.8, None, None), (133.7, None, None), (132.8, None, None), (128.5, None, None), (128.3, None, None), (127.9, None, None), (127.1, None, None), (127.0, None, None), (126.7, None, None), (124.6, None, None), (39.7, None, None), (35.6, None, None)] | 13 | 12 | 13 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccccc1 | 1 | 1 | [0.09451567 0.31308596 0.20214894 0.36894534] | [0.09168504 0.38144533 0.90359469 0.42031251] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.39 (m, 5H), 3.11 (br s, 3H), 2.97 (br s, 3H) | null | [('m', [], '5H', 7.42, 7.39), ('brs', [], '3H', 3.11, 3.11), ('brs', [], '3H', 2.97, 2.97)] | 11 | 4 | 11 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccccc1 | 1 | 1 | [0.09451567 0.31308596 0.20214894 0.36894534] | [0.09168504 0.38144533 0.90359469 0.42031251] | 13C NMR | 100 MHz | CDCl3 | 171.8, 136.5, 129.6, 128.5, 127.2, 39.7, 35.5 | null | [(171.8, None, None), (136.5, None, None), (129.6, None, None), (128.5, None, None), (127.2, None, None), (39.7, None, None), (35.5, None, None)] | 9 | 6 | 7 |
10.1039_c8sc05819a | COc1ccc(C(=O)N(C)C)cc1 | 1 | 1 | [0.09430855 0.47734378 0.24536794 0.53828129] | [0.09278968 0.54726564 0.90304235 0.61054692] | 1H NMR | 400 MHz | CDCl3 | 7.40 (d, J = 7.4 Hz, 2H), 6.90 (d, J = 7.4 Hz, 2H), 3.83 (s, 3H), 3.05 (br s, 6H) | null | [('d', ['7.4Hz'], '2H', 7.4, 7.4), ('d', ['7.4Hz'], '2H', 6.9, 6.9), ('s', [], '3H', 3.83, 3.83), ('brs', [], '6H', 3.05, 3.05)] | 13 | 4 | 13 |
10.1039_c8sc05819a | COc1ccc(C(=O)N(C)C)cc1 | 1 | 1 | [0.09430855 0.47734378 0.24536794 0.53828129] | [0.09278968 0.54726564 0.90304235 0.61054692] | 13C NMR | 100 MHz | CDCl3 | 171.6, 160.7, 129.2, 128.6, 113.7, 55.4, 39.9 (br s), 35.6 (br s) | null | [(171.6, None, None), (160.7, None, None), (129.2, None, None), (128.6, None, None), (113.7, None, None), (55.4, None, None), (39.9, None, None), (35.6, None, None)] | 10 | 7 | 8 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc(C(F)(F)F)cc1 | 1 | 1 | [0.09610359 0.66562506 0.24550602 0.72890626] | [0.09168504 0.73671876 0.90469937 0.82421882] | 1H NMR | 400 MHz | CDCl3 | 7.67 (d, J = 8.2 Hz, 2H), 7.53 (d, J = 8.1 Hz, 2H), 3.13 (s, 3H), 2.96 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.67, 7.67), ('d', ['8.1Hz'], '2H', 7.53, 7.53), ('s', [], '3H', 3.13, 3.13), ('s', [], '3H', 2.96, 2.96)] | 10 | 3 | 10 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc(C(F)(F)F)cc1 | 1 | 1 | [0.09610359 0.66562506 0.24550602 0.72890626] | [0.09168504 0.73671876 0.90469937 0.82421882] | 13C NMR | 100 MHz | CDCl3 | 170.3, 140.1, 131.6 (q, JC-F = 32 Hz), 127.5, 125.6 (q, JC-F = 4 Hz), 123.9 (q, JC-F = 271 Hz), 39.5, 35.4 | null | [(170.3, None, None), (140.1, None, None), (131.6, 'q', 32.0), (127.5, None, None), (125.6, 'q', 4.0), (123.9, 'q', 271.0), (39.5, None, None), (35.4, None, None)] | 10 | 7 | 8 |
10.1039_c8sc05819a | CN(C)C(=O)c1cccc(C(F)(F)F)c1 | 2 | 2 | [0.09589647 0.0984375 0.24605834 0.15507814] | [0.09113272 0.16650391 0.90469937 0.25468751] | 1H NMR | 400 MHz | CDCl3 | 7.70 (s, 1H), 7.67 (d, J = 7.8 Hz, 1H), 7.61 (d, J = 7.7 Hz, 1H), 7.54 (t, J = 7.7 Hz, 1H), 3.13 (s, 3H), 2.98 (s, 3H) | null | [('s', [], '1H', 7.7, 7.7), ('d', ['7.8Hz'], '1H', 7.67, 7.67), ('d', ['7.7Hz'], '1H', 7.61, 7.61), ('t', ['7.7Hz'], '1H', 7.54, 7.54), ('s', [], '3H', 3.13, 3.13), ('s', [], '3H', 2.98, 2.98)] | 10 | 5 | 10 |
10.1039_c8sc05819a | CN(C)C(=O)c1cccc(C(F)(F)F)c1 | 2 | 2 | [0.09589647 0.0984375 0.24605834 0.15507814] | [0.09113272 0.16650391 0.90469937 0.25468751] | 13C NMR | 100 MHz | CDCl3 | 170.1, 137.3, 131.0 (q, JC-F = 33 Hz), 130.5, 129.1, 126.4 (q, JC-F = 4 Hz), 124.2 (q, JC-F = 4 Hz), 123.8 (q, JC-F = 271 Hz), 39.5, 35.5 | null | [(170.1, None, None), (137.3, None, None), (131.0, 'q', 33.0), (130.5, None, None), (129.1, None, None), (126.4, 'q', 4.0), (124.2, 'q', 4.0), (123.8, 'q', 271.0), (39.5, None, None), (35.5, None, None)] | 10 | 9 | 10 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc(Cl)cc1 | 2 | 2 | [0.09555127 0.31015627 0.2374974 0.37187503] | [0.09223736 0.38105469 0.90193777 0.42031251] | 1H NMR | 400 MHz | CD2Cl2 | 7.37 (m, 4H), 3.04 (s, 3H), 2.94 (s, 3H) | null | [('m', [], '4H', 7.37, 7.37), ('s', [], '3H', 3.04, 3.04), ('s', [], '3H', 2.94, 2.94)] | 10 | 3 | 10 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc(Cl)cc1 | 2 | 2 | [0.09555127 0.31015627 0.2374974 0.37187503] | [0.09223736 0.38105469 0.90193777 0.42031251] | 13C NMR | 100 MHz | CD2Cl2 | 170.5, 135.64, 135.62, 129.0, 128.9, 39.7, 35.5 | null | [(170.5, None, None), (135.64, None, None), (135.62, None, None), (129.0, None, None), (128.9, None, None), (39.7, None, None), (35.5, None, None)] | 9 | 6 | 7 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc(Br)cc1 | 2 | 2 | [0.09596552 0.47734378 0.23763546 0.53828129] | [0.093342 0.54726564 0.90304235 0.61054692] | 1H NMR | 400 MHz | CDCl3 | 7.54 (d, J = 8.0 Hz, 2H), 7.30 (d, J = 7.8 Hz, 2H), 3.10 (s, 3H), 2.97 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.54, 7.54), ('d', ['7.8Hz'], '2H', 7.3, 7.3), ('s', [], '3H', 3.1, 3.1), ('s', [], '3H', 2.97, 2.97)] | 10 | 3 | 10 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc(Br)cc1 | 2 | 2 | [0.09596552 0.47734378 0.23763546 0.53828129] | [0.093342 0.54726564 0.90304235 0.61054692] | 13C NMR | 100 MHz | CDCl3 | 170.7, 135.3, 131.7, 129.0, 124.0, 39.6, 35.5 | null | [(170.7, None, None), (135.3, None, None), (131.7, None, None), (129.0, None, None), (124.0, None, None), (39.6, None, None), (35.5, None, None)] | 9 | 6 | 7 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc(I)cc1 | 2 | 2 | [0.09548224 0.66640626 0.22589867 0.72890626] | [0.09223736 0.7371094 0.90359469 0.7996094 ] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 7.3 Hz, 2H), 7.16 (d, J = 7.3 Hz, 2H), 3.10 (br s, 3H), 2.97 (br s, 3H) | null | [('d', ['7.3Hz'], '2H', 7.75, 7.75), ('d', ['7.3Hz'], '2H', 7.16, 7.16), ('brs', [], '3H', 3.1, 3.1), ('brs', [], '3H', 2.97, 2.97)] | 10 | 3 | 10 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc(I)cc1 | 2 | 2 | [0.09548224 0.66640626 0.22589867 0.72890626] | [0.09223736 0.7371094 0.90359469 0.7996094 ] | 13C NMR | 100 MHz | CDCl3 | 170.5, 137.4, 135.7, 128.8, 95.6, 39.5, 35.3 | null | [(170.5, None, None), (137.4, None, None), (135.7, None, None), (128.8, None, None), (95.6, None, None), (39.5, None, None), (35.3, None, None)] | 9 | 6 | 7 |
10.1039_c8sc05819a | Cc1ccc(C(=O)N(C)C)cc1 | 3 | 3 | [0.09596552 0.09833985 0.22382747 0.15576172] | [0.09278968 0.16679689 0.90249011 0.22968751] | 1H NMR | 400 MHz | CDCl3 | 7.32 (d, J = 7.4 Hz, 2H), 7.19 (d, J = 7.4 Hz, 2H), 3.09 (br s, 3H), 2.99 (br s, 3H), 2.37 (s, 3H) | null | [('d', ['7.4Hz'], '2H', 7.32, 7.32), ('d', ['7.4Hz'], '2H', 7.19, 7.19), ('brs', [], '3H', 3.09, 3.09), ('brs', [], '3H', 2.99, 2.99), ('s', [], '3H', 2.37, 2.37)] | 13 | 4 | 13 |
10.1039_c8sc05819a | Cc1ccc(C(=O)N(C)C)cc1 | 3 | 3 | [0.09596552 0.09833985 0.22382747 0.15576172] | [0.09278968 0.16679689 0.90249011 0.22968751] | 13C NMR | 100 MHz | CDCl3 | 171.6, 139.4, 133.3, 128.8, 127.0, 39.5, 35.2, 21.2 | null | [(171.6, None, None), (139.4, None, None), (133.3, None, None), (128.8, None, None), (127.0, None, None), (39.5, None, None), (35.2, None, None), (21.2, None, None)] | 10 | 7 | 8 |
10.1039_c8sc05819a | Cc1cccc(C(=O)N(C)C)c1 | 3 | 3 | [0.09479184 0.2886719 0.22341324 0.34570316] | [0.09168504 0.35703127 0.90249011 0.41953127] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.17 (m, 4H), 3.10 (br s, 3H), 2.97 (br s, 3H), 2.37 (s, 3H) | null | [('m', [], '4H', 7.29, 7.17), ('brs', [], '3H', 3.1, 3.1), ('brs', [], '3H', 2.97, 2.97), ('s', [], '3H', 2.37, 2.37)] | 13 | 6 | 13 |
10.1039_c8sc05819a | Cc1cccc(C(=O)N(C)C)c1 | 3 | 3 | [0.09479184 0.2886719 0.22341324 0.34570316] | [0.09168504 0.35703127 0.90249011 0.41953127] | 13C NMR | 100 MHz | CDCl3 | 171.9, 138.3, 136.5, 130.3, 128.2, 127.7, 124.1, 39.7, 35.4, 21.4 | null | [(171.9, None, None), (138.3, None, None), (136.5, None, None), (130.3, None, None), (128.2, None, None), (127.7, None, None), (124.1, None, None), (39.7, None, None), (35.4, None, None), (21.4, None, None)] | 10 | 9 | 10 |
10.1039_c8sc05819a | Cc1ccccc1C(=O)N(C)C | 3 | 3 | [0.09451567 0.47812502 0.20380589 0.53593753] | [0.09278968 0.54687504 0.90249011 0.61093756] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.15 (m, 4H), 3.13 (s, 3H), 2.82 (s, 3H), 2.28 (s, 3H) | null | [('m', [], '4H', 7.27, 7.15), ('s', [], '3H', 3.13, 3.13), ('s', [], '3H', 2.82, 2.82), ('s', [], '3H', 2.28, 2.28)] | 13 | 6 | 13 |
10.1039_c8sc05819a | Cc1ccccc1C(=O)N(C)C | 3 | 3 | [0.09451567 0.47812502 0.20380589 0.53593753] | [0.09278968 0.54687504 0.90249011 0.61093756] | 13C NMR | 100 MHz | CDCl3 | 171.6, 136.9, 134.1, 130.4, 128.8, 126.0, 125.9, 38.4, 34.6, 19.0 | null | [(171.6, None, None), (136.9, None, None), (134.1, None, None), (130.4, None, None), (128.8, None, None), (126.0, None, None), (125.9, None, None), (38.4, None, None), (34.6, None, None), (19.0, None, None)] | 10 | 9 | 10 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc(C#N)cc1 | 3 | 3 | [0.09582744 0.67421876 0.2532385 0.74453126] | [0.09278968 0.76093754 0.90359469 0.82343754] | 1H NMR | 400 MHz | CDCl3 | 7.71 (d, J = 7.8 Hz, 2H), 7.52 (d, J = 7.7 Hz, 2H), 3.13 (s, 3H), 2.95 (s, 3H) | null | [('d', ['7.8Hz'], '2H', 7.71, 7.71), ('d', ['7.7Hz'], '2H', 7.52, 7.52), ('s', [], '3H', 3.13, 3.13), ('s', [], '3H', 2.95, 2.95)] | 10 | 3 | 10 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccc(C#N)cc1 | 3 | 3 | [0.09582744 0.67421876 0.2532385 0.74453126] | [0.09278968 0.76093754 0.90359469 0.82343754] | 13C NMR | 100 MHz | CDCl3 | 169.6, 140.9, 132.4, 127.9, 118.2, 113.5, 39.4, 35.5 | null | [(169.6, None, None), (140.9, None, None), (132.4, None, None), (127.9, None, None), (118.2, None, None), (113.5, None, None), (39.4, None, None), (35.5, None, None)] | 10 | 7 | 8 |
10.1039_c8sc05819a | CN(C)C(=O)CCc1ccccc1 | 4 | 4 | [0.09458472 0.09863282 0.24481562 0.15625 ] | [0.09223736 0.16699221 0.90304235 0.22988283] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.25 (m, 2H), 7.22-7.16 (m, 3H), 2.98-2.93 (m, 5H), 2.91 (s, 3H), 2.62-2.58 (m, 2H) | null | [('m', [], '2H', 7.29, 7.25), ('m', [], '3H', 7.22, 7.16), ('m', [], '5H', 2.98, 2.93), ('s', [], '3H', 2.91, 2.91), ('m', [], '2H', 2.62, 2.58)] | 15 | 6 | 15 |
10.1039_c8sc05819a | CN(C)C(=O)CCc1ccccc1 | 4 | 4 | [0.09458472 0.09863282 0.24481562 0.15625 ] | [0.09223736 0.16699221 0.90304235 0.22988283] | 13C NMR | 100 MHz | CDCl3 | 172.1, 141.5, 128.42, 128.38, 126.0, 37.1, 35.4, 35.2, 31.3 | null | [(172.1, None, None), (141.5, None, None), (128.42, None, None), (128.38, None, None), (126.0, None, None), (37.1, None, None), (35.4, None, None), (35.2, None, None), (31.3, None, None)] | 11 | 8 | 9 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccncc1 | 4 | 4 | [0.0954132 0.2886719 0.20698173 0.34609376] | [0.09278968 0.35722659 0.90249011 0.39707033] | 1H NMR | 400 MHz | CDCl3 | 8.71-8.67 (m, 2H), 7.32-7.27 (m, 2H), 3.13 (s, 3H), 2.95 (s, 3H) | null | [('m', [], '2H', 8.71, 8.67), ('m', [], '2H', 7.32, 7.27), ('s', [], '3H', 3.13, 3.13), ('s', [], '3H', 2.95, 2.95)] | 10 | 3 | 10 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccncc1 | 4 | 4 | [0.0954132 0.2886719 0.20698173 0.34609376] | [0.09278968 0.35722659 0.90249011 0.39707033] | 13C NMR | 100 MHz | CDCl3 | 169.1, 150.4, 144.1, 121.4, 39.3, 35.3 | null | [(169.1, None, None), (150.4, None, None), (144.1, None, None), (121.4, None, None), (39.3, None, None), (35.3, None, None)] | 8 | 5 | 6 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccco1 | 4 | 4 | [0.09631072 0.45781253 0.19911118 0.50937502] | [0.09223736 0.5230469 0.90469937 0.58632814] | 1H NMR | 400 MHz | CDCl3 | 7.49 (dd, J = 1.8, 0.8 Hz, 1H), 6.99 (dd, J = 3.5, 0.8 Hz, 1H), 6.47 (dd, J = 3.5, 1.8 Hz, 1H), 3.26 (br s, 3H), 3.12 (br s, 3H) | null | [('dd', ['1.8Hz', '0.8Hz'], '1H', 7.49, 7.49), ('dd', ['3.5Hz', '0.8Hz'], '1H', 6.99, 6.99), ('dd', ['3.5Hz', '1.8Hz'], '1H', 6.47, 6.47), ('brs', [], '3H', 3.26, 3.26), ('brs', [], '3H', 3.12, 3.12)] | 9 | 4 | 9 |
10.1039_c8sc05819a | CN(C)C(=O)c1ccco1 | 4 | 4 | [0.09631072 0.45781253 0.19911118 0.50937502] | [0.09223736 0.5230469 0.90469937 0.58632814] | 13C NMR | 100 MHz | CDCl3 | 160.4, 148.3, 143.8, 116.1, 111.2, 38.4 (br s), 36.7 (br s) | null | [(160.4, None, None), (148.3, None, None), (143.8, None, None), (116.1, None, None), (111.2, None, None), (38.4, None, None), (36.7, None, None)] | 7 | 6 | 7 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc2ccccc2c1 | 4 | 4 | [0.0947228 0.64492189 0.30819428 0.70195315] | [0.09168504 0.71328126 0.90359469 0.82421882] | 1H NMR | 400 MHz | CDCl3 | 8.60 (s, 1H), 8.06 (dd, J = 8.5, 0.9 Hz, 1H), 7.96 (d, J = 8.0 Hz, 1H), 7.87 (d, J = 8.5 Hz, 2H), 7.60-7.52 (m, 2H), 4.39 (t, J = 6.6 Hz, 2H), 1.81 (quint, J = 7.1 Hz, 2H), 1.52 (sext, J = 7.4 Hz, 2H), 1.01 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 8.6, 8.6), ('dd', ['8.5Hz', '0.9Hz'], '1H', 8.06, 8.06), ('d', ['8.0Hz'], '1H', 7.96, 7.96), ('d', ['8.5Hz'], '2H', 7.87, 7.87), ('m', [], '2H', 7.6, 7.52), ('t', ['6.6Hz'], '2H', 4.39, 4.39), ('p', ['7.1Hz'], '2H', 1.81, 1.81), ('hex', ['7.4Hz'], '2H', 1.52, 1.52), ('t', ['7.4Hz'], '3H', 1.01, 1.01)] | 16 | 11 | 16 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc2ccccc2c1 | 4 | 4 | [0.0947228 0.64492189 0.30819428 0.70195315] | [0.09168504 0.71328126 0.90359469 0.82421882] | 13C NMR | 100 MHz | CDCl3 | 167.0, 135.7, 132.7, 131.1, 129.5, 128.3, 128.2, 128.0, 127.9, 126.7, 125.4, 65.1, 31.0, 19.5, 13.9 | null | [(167.0, None, None), (135.7, None, None), (132.7, None, None), (131.1, None, None), (129.5, None, None), (128.3, None, None), (128.2, None, None), (128.0, None, None), (127.9, None, None), (126.7, None, None), (125.4, None, None), (65.1, None, None), (31.0, None, None), (19.5, None, None), (13.9, None, None)] | 15 | 15 | 15 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccccc1 | 5 | 5 | [0.0943776 0.09833985 0.26677032 0.15498048] | [0.09168504 0.16660157 0.90359469 0.25449221] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 7.8 Hz, 2H), 7.54 (t, J = 7.4 Hz, 1H), 7.43 (t, J = 7.7 Hz, 2H), 4.33 (t, J = 6.6 Hz, 2H), 1.75 (quint, J = 7.1 Hz, 2H), 1.48 (sext, J = 7.4 Hz, 2H), 0.98 (t, J = 7.4 Hz, 3H) | null | [('d', ['7.8Hz'], '2H', 8.04, 8.04), ('t', ['7.4Hz'], '1H', 7.54, 7.54), ('t', ['7.7Hz'], '2H', 7.43, 7.43), ('t', ['6.6Hz'], '2H', 4.33, 4.33), ('p', ['7.1Hz'], '2H', 1.75, 1.75), ('hex', ['7.4Hz'], '2H', 1.48, 1.48), ('t', ['7.4Hz'], '3H', 0.98, 0.98)] | 14 | 7 | 14 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccccc1 | 5 | 5 | [0.0943776 0.09833985 0.26677032 0.15498048] | [0.09168504 0.16660157 0.90359469 0.25449221] | 13C NMR | 100 MHz | CDCl3 | 166.8, 132.9, 130.7, 129.7, 128.4, 64.9, 30.9, 19.4, 13.9 | null | [(166.8, None, None), (132.9, None, None), (130.7, None, None), (129.7, None, None), (128.4, None, None), (64.9, None, None), (30.9, None, None), (19.4, None, None), (13.9, None, None)] | 11 | 9 | 9 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(OC)cc1 | 5 | 5 | [0.0947228 0.31054688 0.30570885 0.37226563] | [0.09113272 0.38085941 0.90359469 0.46757815] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 8.9 Hz, 2H), 6.91 (d, J = 8.8 Hz, 2H), 4.29 (t, J = 6.6 Hz, 2H), 3.85 (s, 3H), 1.74 (quint, J = 7.1 Hz, 2H), 1.47 (sext, J = 7.4 Hz, 2H), 0.98 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.9Hz'], '2H', 7.99, 7.99), ('d', ['8.8Hz'], '2H', 6.91, 6.91), ('t', ['6.6Hz'], '2H', 4.29, 4.29), ('s', [], '3H', 3.85, 3.85), ('p', ['7.1Hz'], '2H', 1.74, 1.74), ('hex', ['7.4Hz'], '2H', 1.47, 1.47), ('t', ['7.4Hz'], '3H', 0.98, 0.98)] | 16 | 7 | 16 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(OC)cc1 | 5 | 5 | [0.0947228 0.31054688 0.30570885 0.37226563] | [0.09113272 0.38085941 0.90359469 0.46757815] | 13C NMR | 100 MHz | CDCl3 | 166.6, 163.4, 131.7, 123.2, 113.7, 64.6, 55.5, 31.0, 19.4, 13.9 | null | [(166.6, None, None), (163.4, None, None), (131.7, None, None), (123.2, None, None), (113.7, None, None), (64.6, None, None), (55.5, None, None), (31.0, None, None), (19.4, None, None), (13.9, None, None)] | 12 | 10 | 10 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(C(F)(F)F)cc1 | 5 | 5 | [0.09575839 0.5230469 0.30902276 0.58632814] | [0.09168504 0.59453128 0.90414703 0.70546876] | 1H NMR | 400 MHz | CDCl3 | 8.15 (d, J = 8.2 Hz, 2H), 7.70 (d, J = 8.3 Hz, 2H), 4.37 (t, J = 6.7 Hz, 2H), 1.77 (quint, J = 7.1 Hz, 2H), 1.49 (sext, J = 7.4 Hz, 2H), 0.99 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 8.15, 8.15), ('d', ['8.3Hz'], '2H', 7.7, 7.7), ('t', ['6.7Hz'], '2H', 4.37, 4.37), ('p', ['7.1Hz'], '2H', 1.77, 1.77), ('hex', ['7.4Hz'], '2H', 1.49, 1.49), ('t', ['7.4Hz'], '3H', 0.99, 0.99)] | 13 | 6 | 13 |
10.1039_c8sc05819a | CCCCOC(=O)c1cccc(C(F)(F)F)c1 | 6 | 6 | [0.09575839 0.09760743 0.30902276 0.15625 ] | [0.09168504 0.16699221 0.90359469 0.27832033] | 1H NMR | 400 MHz | CDCl3 | 8.30 (s, 1H), 8.23 (d, J = 7.8 Hz, 1H), 7.81 (d, J = 7.8 Hz, 1H), 7.58 (t, J = 7.8 Hz, 1H), 4.37 (t, J = 6.7 Hz, 2H), 1.78 (quint, J = 7.1 Hz, 2H), 1.49 (sext, J = 7.4 Hz, 2H), 0.99 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 8.3, 8.3), ('d', ['7.8Hz'], '1H', 8.23, 8.23), ('d', ['7.8Hz'], '1H', 7.81, 7.81), ('t', ['7.8Hz'], '1H', 7.58, 7.58), ('t', ['6.7Hz'], '2H', 4.37, 4.37), ('p', ['7.1Hz'], '2H', 1.78, 1.78), ('hex', ['7.4Hz'], '2H', 1.49, 1.49), ('t', ['7.4Hz'], '3H', 0.99, 0.99)] | 13 | 8 | 13 |
10.1039_c8sc05819a | CCCCOC(=O)c1cccc(C(F)(F)F)c1 | 6 | 6 | [0.09575839 0.09760743 0.30902276 0.15625 ] | [0.09168504 0.16699221 0.90359469 0.27832033] | 13C NMR | 100 MHz | CDCl3 | 165.5, 132.9, 131.6, 131.2 (q, JC-F = 33 Hz), 129.4 (q, JC-F = 4 Hz), 129.1, 126.6 (q, JC-F = 4 Hz), 123.9 (q, JC-F = 271 Hz), 65.6, 30.9, 19.4, 13.8 | null | [(165.5, None, None), (132.9, None, None), (131.6, None, None), (131.2, 'q', 33.0), (129.4, 'q', 4.0), (129.1, None, None), (126.6, 'q', 4.0), (123.9, 'q', 271.0), (65.6, None, None), (30.9, None, None), (19.4, None, None), (13.8, None, None)] | 12 | 12 | 12 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(Cl)cc1 | 6 | 6 | [0.09582744 0.33437501 0.29935717 0.39609377] | [0.09168504 0.40429691 0.90359469 0.49101565] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 8.7 Hz, 2H), 7.40 (d, J = 8.7 Hz, 2H), 4.32 (t, J = 6.6 Hz, 2H), 1.75 (quint, J = 7.1 Hz, 2H), 1.47 (sext, J = 7.4 Hz, 2H), 0.98 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.7Hz'], '2H', 7.97, 7.97), ('d', ['8.7Hz'], '2H', 7.4, 7.4), ('t', ['6.6Hz'], '2H', 4.32, 4.32), ('p', ['7.1Hz'], '2H', 1.75, 1.75), ('hex', ['7.4Hz'], '2H', 1.47, 1.47), ('t', ['7.4Hz'], '3H', 0.98, 0.98)] | 13 | 6 | 13 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(Cl)cc1 | 6 | 6 | [0.09582744 0.33437501 0.29935717 0.39609377] | [0.09168504 0.40429691 0.90359469 0.49101565] | 13C NMR | 100 MHz | CDCl3 | 165.9, 139.4, 131.1, 129.2, 128.8, 65.2, 30.9, 19.4, 13.9 | null | [(165.9, None, None), (139.4, None, None), (131.1, None, None), (129.2, None, None), (128.8, None, None), (65.2, None, None), (30.9, None, None), (19.4, None, None), (13.9, None, None)] | 11 | 9 | 9 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(Br)cc1 | 6 | 6 | [0.09555127 0.54804692 0.29852869 0.60976564] | [0.09113272 0.61796878 0.90304235 0.70390628] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 8.5 Hz, 2H), 7.57 (d, J = 8.4 Hz, 2H), 4.32 (t, J = 6.6 Hz, 2H), 1.75 (quint, J = 7.1 Hz, 2H), 1.47 (sext, J = 7.4 Hz, 2H), 0.98 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.9, 7.9), ('d', ['8.4Hz'], '2H', 7.57, 7.57), ('t', ['6.6Hz'], '2H', 4.32, 4.32), ('p', ['7.1Hz'], '2H', 1.75, 1.75), ('hex', ['7.4Hz'], '2H', 1.47, 1.47), ('t', ['7.4Hz'], '3H', 0.98, 0.98)] | 13 | 6 | 13 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(Br)cc1 | 6 | 6 | [0.09555127 0.54804692 0.29852869 0.60976564] | [0.09113272 0.61796878 0.90304235 0.70390628] | 13C NMR | 100 MHz | CDCl3 | 166.1, 131.8, 131.2, 129.6, 128.0, 65.3, 30.9, 19.4, 13.9 | null | [(166.1, None, None), (131.8, None, None), (131.2, None, None), (129.6, None, None), (128.0, None, None), (65.3, None, None), (30.9, None, None), (19.4, None, None), (13.9, None, None)] | 11 | 9 | 9 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(I)cc1 | 6 | 6 | [0.09548224 0.76171882 0.28941541 0.82265626] | [0.09168504 0.83125004 0.90193777 0.91875003] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 8.5 Hz, 2H), 7.73 (d, J = 8.4 Hz, 2H), 4.31 (t, J = 6.7 Hz, 2H), 1.74 (quint, J = 7.1 Hz, 2H), 1.46 (sext, J = 7.4 Hz, 2H), 0.97 (t, J = 7.5 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.79, 7.79), ('d', ['8.4Hz'], '2H', 7.73, 7.73), ('t', ['6.7Hz'], '2H', 4.31, 4.31), ('p', ['7.1Hz'], '2H', 1.74, 1.74), ('hex', ['7.4Hz'], '2H', 1.46, 1.46), ('t', ['7.5Hz'], '3H', 0.97, 0.97)] | 13 | 6 | 13 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(I)cc1 | 6 | 6 | [0.09548224 0.76171882 0.28941541 0.82265626] | [0.09168504 0.83125004 0.90193777 0.91875003] | 13C NMR | 100 MHz | CDCl3 | 166.2, 137.8, 131.1, 130.1, 100.6, 65.2, 30.8, 19.3, 13.8 | null | [(166.2, None, None), (137.8, None, None), (131.1, None, None), (130.1, None, None), (100.6, None, None), (65.2, None, None), (30.8, None, None), (19.3, None, None), (13.8, None, None)] | 11 | 9 | 9 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(C)cc1 | 7 | 7 | [0.09582744 0.09819336 0.28665381 0.15566408] | [0.09168504 0.16640626 0.90359469 0.25429689] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 8.1 Hz, 2H), 7.22 (d, J = 8.0 Hz, 2H), 4.30 (t, J = 6.6 Hz, 2H), 2.39 (s, 3H), 1.74 (quint, J = 7.1Hz, 2H), 1.47 (sext, J = 7.4 Hz, 2H), 0.97 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.1Hz'], '2H', 7.93, 7.93), ('d', ['8.0Hz'], '2H', 7.22, 7.22), ('t', ['6.6Hz'], '2H', 4.3, 4.3), ('s', [], '3H', 2.39, 2.39), ('p', ['7.1Hz'], '2H', 1.74, 1.74), ('hex', ['7.4Hz'], '2H', 1.47, 1.47), ('t', ['7.4Hz'], '3H', 0.97, 0.97)] | 16 | 7 | 16 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(C)cc1 | 7 | 7 | [0.09582744 0.09819336 0.28665381 0.15566408] | [0.09168504 0.16640626 0.90359469 0.25429689] | 13C NMR | 100 MHz | CDCl3 | 166.9, 143.5, 129.7, 129.1, 128.0, 64.7, 30.9, 21.7, 19.4, 13.9 | null | [(166.9, None, None), (143.5, None, None), (129.7, None, None), (129.1, None, None), (128.0, None, None), (64.7, None, None), (30.9, None, None), (21.7, None, None), (19.4, None, None), (13.9, None, None)] | 12 | 10 | 10 |
10.1039_c8sc05819a | CCCCOC(=O)c1cccc(C)c1 | 7 | 7 | [0.09527512 0.31230472 0.28665381 0.36933594] | [0.09113272 0.38085941 0.90469937 0.46757815] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.69 (m, 2H), 7.33-7.19 (m, 2H), 4.24 (t, J = 6.6 Hz, 2H), 2.33 (s, 3H), 1.68 (quint, J = 7.1 Hz, 2H), 1.41 (sext, J = 7.5 Hz, 2H), 0.91 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.84, 7.69), ('m', [], '2H', 7.33, 7.19), ('t', ['6.6Hz'], '2H', 4.24, 4.24), ('s', [], '3H', 2.33, 2.33), ('p', ['7.1Hz'], '2H', 1.68, 1.68), ('hex', ['7.5Hz'], '2H', 1.41, 1.41), ('t', ['7.4Hz'], '3H', 0.91, 0.91)] | 16 | 9 | 16 |
10.1039_c8sc05819a | CCCCOC(=O)c1cccc(C)c1 | 7 | 7 | [0.09527512 0.31230472 0.28665381 0.36933594] | [0.09113272 0.38085941 0.90469937 0.46757815] | 13C NMR | 100 MHz | CDCl3 | 167.0, 138.2, 133.7, 130.7, 130.2, 128.4, 126.8, 64.9, 31.0, 21.4, 19.4, 13.9 | null | [(167.0, None, None), (138.2, None, None), (133.7, None, None), (130.7, None, None), (130.2, None, None), (128.4, None, None), (126.8, None, None), (64.9, None, None), (31.0, None, None), (21.4, None, None), (19.4, None, None), (13.9, None, None)] | 12 | 12 | 12 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(C#N)cc1 | 7 | 7 | [0.09555127 0.53203128 0.31261285 0.60078129] | [0.09168504 0.61796878 0.90359469 0.70468756] | 1H NMR | 400 MHz | CDCl3 | 8.14 (d, J = 8.2 Hz, 2H), 7.74 (d, J = 8.2 Hz, 2H), 4.36 (t, J = 6.6 Hz, 2H), 1.77 (quint, J = 7.1 Hz, 2H), 1.48 (sext, J = 7.5 Hz, 2H), 0.99 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 8.14, 8.14), ('d', ['8.2Hz'], '2H', 7.74, 7.74), ('t', ['6.6Hz'], '2H', 4.36, 4.36), ('p', ['7.1Hz'], '2H', 1.77, 1.77), ('hex', ['7.5Hz'], '2H', 1.48, 1.48), ('t', ['7.4Hz'], '3H', 0.99, 0.99)] | 13 | 6 | 13 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccc(C#N)cc1 | 7 | 7 | [0.09555127 0.53203128 0.31261285 0.60078129] | [0.09168504 0.61796878 0.90359469 0.70468756] | 13C NMR | 100 MHz | CDCl3 | 165.2, 134.5, 132.3, 130.2, 118.2, 116.5, 65.8, 30.8, 19.4, 13.9 | null | [(165.2, None, None), (134.5, None, None), (132.3, None, None), (130.2, None, None), (118.2, None, None), (116.5, None, None), (65.8, None, None), (30.8, None, None), (19.4, None, None), (13.9, None, None)] | 12 | 10 | 10 |
10.1039_c8sc05819a | CCCCOC(=O)CCc1ccccc1 | 7 | 7 | [0.09444664 0.76406251 0.3073658 0.82031257] | [0.09168504 0.83125004 0.90469937 0.91875003] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.26 (m, 2H), 7.21-7.19 (m, 3H), 4.07 (t, J = 6.3 Hz, 2H), 2.95 (t, J = 7.6 Hz, 2H), 2.62 (t, J = 7.6 Hz, 2H), 1.61-1.55 (m, 2H), 1.39-1.30 (m, 2H), 0.91 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.3, 7.26), ('m', [], '3H', 7.21, 7.19), ('t', ['6.3Hz'], '2H', 4.07, 4.07), ('t', ['7.6Hz'], '2H', 2.95, 2.95), ('t', ['7.6Hz'], '2H', 2.62, 2.62), ('m', [], '2H', 1.61, 1.55), ('m', [], '2H', 1.39, 1.3), ('t', ['7.2Hz'], '3H', 0.91, 0.91)] | 18 | 9 | 18 |
10.1039_c8sc05819a | CCCCOC(=O)CCc1ccccc1 | 7 | 7 | [0.09444664 0.76406251 0.3073658 0.82031257] | [0.09168504 0.83125004 0.90469937 0.91875003] | 13C NMR | 100 MHz | CDCl3 | 173.1, 140.7, 128.6, 128.4, 126.4, 64.5, 36.1, 31.2, 30.8, 19.2, 13.8 | null | [(173.1, None, None), (140.7, None, None), (128.6, None, None), (128.4, None, None), (126.4, None, None), (64.5, None, None), (36.1, None, None), (31.2, None, None), (30.8, None, None), (19.2, None, None), (13.8, None, None)] | 13 | 11 | 11 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccncc1 | 8 | 8 | [0.095068 0.09926758 0.27229351 0.15507814] | [0.09223736 0.16699221 0.90304235 0.23027345] | 1H NMR | 400 MHz | CDCl3 | 8.78-8.77 (m, 2H), 7.85-7.83 (m, 2H), 4.37 (t, J = 6.7 Hz, 2H), 1.77 (quint, J = 7.1 Hz, 2H), 1.48 (sext, J = 7.5 Hz, 2H), 0.99 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 8.78, 8.77), ('m', [], '2H', 7.85, 7.83), ('t', ['6.7Hz'], '2H', 4.37, 4.37), ('p', ['7.1Hz'], '2H', 1.77, 1.77), ('hex', ['7.5Hz'], '2H', 1.48, 1.48), ('t', ['7.4Hz'], '3H', 0.99, 0.99)] | 13 | 6 | 13 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccncc1 | 8 | 8 | [0.095068 0.09926758 0.27229351 0.15507814] | [0.09223736 0.16699221 0.90304235 0.23027345] | 13C NMR | 100 MHz | CDCl3 | 165.3, 150.7, 137.9, 123.0, 65.8, 30.8, 19.3, 13.8 | null | [(165.3, None, None), (150.7, None, None), (137.9, None, None), (123.0, None, None), (65.8, None, None), (30.8, None, None), (19.3, None, None), (13.8, None, None)] | 10 | 8 | 8 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccco1 | 8 | 8 | [0.09582744 0.28945314 0.26069481 0.34492188] | [0.09223736 0.35761719 0.90469937 0.44375001] | 1H NMR | 400 MHz | CDCl3 | 7.57 (dd, J = 0.8, 1.6 Hz, 1H), 7.16 (dd, J = 0.7, 3.5 Hz, 1H), 6.50 (dd, J = 1.7, 3.5 Hz, 1H), 4.31 (t, J = 6.7 Hz, 2H), 1.74 (quint, J = 7.5 Hz, 2H), 1.45 (sext, J = 7.1 Hz, 2H), 0.97 (t, J = 7.4 Hz, 3H) | null | [('dd', ['0.8Hz', '1.6Hz'], '1H', 7.57, 7.57), ('dd', ['0.7Hz', '3.5Hz'], '1H', 7.16, 7.16), ('dd', ['1.7Hz', '3.5Hz'], '1H', 6.5, 6.5), ('t', ['6.7Hz'], '2H', 4.31, 4.31), ('p', ['7.5Hz'], '2H', 1.74, 1.74), ('hex', ['7.1Hz'], '2H', 1.45, 1.45), ('t', ['7.4Hz'], '3H', 0.97, 0.97)] | 12 | 7 | 12 |
10.1039_c8sc05819a | CCCCOC(=O)c1ccco1 | 8 | 8 | [0.09582744 0.28945314 0.26069481 0.34492188] | [0.09223736 0.35761719 0.90469937 0.44375001] | 13C NMR | 100 MHz | CDCl3 | 159.0, 146.3, 145.1, 117.8, 111.9, 65.0, 30.9, 19.3, 13.8 | null | [(159.0, None, None), (146.3, None, None), (145.1, None, None), (117.8, None, None), (111.9, None, None), (65.0, None, None), (30.9, None, None), (19.3, None, None), (13.8, None, None)] | 9 | 9 | 9 |
10.1039_c8sc05819a | CCCOC(=O)c1ccc2ccccc2c1 | 8 | 8 | [0.09492992 0.50234376 0.28665381 0.56015627] | [0.09168504 0.57070314 0.90359469 0.65742192] | 1H NMR | 400 MHz | CDCl3 | 8.60 (s, 1H), 8.06 (dd, J = 8.6, 1.4 Hz, 1H), 7.93 (d, J = 8.0 Hz, 1H), 7.85 (d, J = 8.8 Hz, 2H), 7.57-7.49 (m, 2H), 4.34 (t, J = 6.7 Hz, 2H), 1.83 (sext, J = 7.1 Hz, 2H), 1.06 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 8.6, 8.6), ('dd', ['8.6Hz', '1.4Hz'], '1H', 8.06, 8.06), ('d', ['8.0Hz'], '1H', 7.93, 7.93), ('d', ['8.8Hz'], '2H', 7.85, 7.85), ('m', [], '2H', 7.57, 7.49), ('t', ['6.7Hz'], '2H', 4.34, 4.34), ('hex', ['7.1Hz'], '2H', 1.83, 1.83), ('t', ['7.4Hz'], '3H', 1.06, 1.06)] | 14 | 10 | 14 |
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