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_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1cc(Cl)ccc1-2)COC | 38 | 38 | [0.58932493 0.09794922 0.70752127 0.1708008 ] | [0.1474693 0.18671876 0.85278131 0.5074219 ] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 9.2 Hz, 1 H), 7.90 (d, J = 7.6 Hz, 1 H), 7.69 (d, J = 8.4 Hz, 1 H), 7.62 (d, J = 8.8 Hz, 1 H), 7.46 (s, 1 H), 7.45 (d, J = 8.8 Hz, 1 H), 7.38 (t, J = 6.8 Hz, 1 H), 7.31-7.23 (m, 3 H), 7.11 (d, J = 8.0 Hz, 1 H), 7.06 (t, J = 7.6 Hz, 1 H), 6.85 (d, J = 8.0 Hz, 1 H), 5.22 (s, 2 H), 5.05 (d, J = 6.8 Hz, 1 H), ... | null | [('d', ['9.2Hz'], '1H', 7.94, 7.94), ('d', ['7.6Hz'], '1H', 7.9, 7.9), ('d', ['8.4Hz'], '1H', 7.69, 7.69), ('d', ['8.8Hz'], '1H', 7.62, 7.62), ('s', [], '1H', 7.46, 7.46), ('d', ['8.8Hz'], '1H', 7.45, 7.45), ('t', ['6.8Hz'], '1H', 7.38, 7.38), ('m', [], '3H', 7.31, 7.23), ('d', ['8.0Hz'], '1H', 7.11, 7.11), ('t', ['7.6... | 20 | 16 | 20 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1cc(Cl)ccc1-2)COC | 38 | 38 | [0.58932493 0.09794922 0.70752127 0.1708008 ] | [0.1474693 0.18671876 0.85278131 0.5074219 ] | 13C NMR | 100 MHz | CDCl3 | 153.3, 143.5, 140.8, 133.8, 133.7, 132.9, 132.6, 131.8, 130.1, 129.2, 128.2, 128.0, 126.3, 126.2, 124.1, 123.6, 122.7, 121.9, 121.6, 119.7, 118.4, 117.5, 109.3, 101.7, 95.7, 56.1, 48.3 | null | [(153.3, None, None), (143.5, None, None), (140.8, None, None), (133.8, None, None), (133.7, None, None), (132.9, None, None), (132.6, None, None), (131.8, None, None), (130.1, None, None), (129.2, None, None), (128.2, None, None), (128.0, None, None), (126.3, None, None), (126.2, None, None), (124.1, None, None), (123... | 27 | 27 | 27 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1cc(F)ccc1-2)COC | 38 | 38 | [0.59319115 0.52343754 0.71470144 0.59687504] | [0.14802163 0.61093756 0.85278131 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 8.8 Hz, 1 H), 7.90 (d, J = 8.0 Hz, 1 H), 7.71 (d, J = 8.4 Hz, 1 H), 7.62 (d, J = 8.8 Hz, 1 H), 7.45 (d, J = 8.0 Hz, 1 H), 7.38 (td, J = 8.0, 1.2 Hz, 1 H), 7.32-7.22 (m, 3 H), 7.20 (dd, J = 8.0, 1.2 Hz, 1 H), 7.06 (td, J = 8.0, 0.8 Hz, 1 H), 6.92-6.79 (m, 2 H), 5.22 (s, 2 H), 5.05 (d, J = 6.8 Hz, 1 H), 5.02... | null | [('d', ['8.8Hz'], '1H', 7.94, 7.94), ('d', ['8.0Hz'], '1H', 7.9, 7.9), ('d', ['8.4Hz'], '1H', 7.71, 7.71), ('d', ['8.8Hz'], '1H', 7.62, 7.62), ('d', ['8.0Hz'], '1H', 7.45, 7.45), ('td', ['8.0Hz', '1.2Hz'], '1H', 7.38, 7.38), ('m', [], '3H', 7.32, 7.22), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.2, 7.2), ('td', ['8.0Hz', '0.8H... | 20 | 16 | 20 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1cc(F)ccc1-2)COC | 38 | 38 | [0.59319115 0.52343754 0.71470144 0.59687504] | [0.14802163 0.61093756 0.85278131 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 162.1 (d, J = 244.8 Hz), 153.3, 143.9 (d, J = 8.9 Hz), 141.0, 133.8 (d, J = 6.0 Hz), 132.9, 132.0 (d, J = 9.9 Hz), 130.1, 129.3 (d, J = 2.6 Hz), 129.1, 128.5 (d, J = 2.1 Hz), 128.0, 126.2 (d, J = 1.8 Hz), 124.1, 122.9 (d, J = 8.9 Hz), 121.6 (d, J = 18.7 Hz), 119.6, 118.6, 117.5, 115.1 (d, J = 22.7 Hz), 110.9 (d, J = 24... | null | [(162.1, 'd', 244.8), (153.3, None, None), (143.9, 'd', 8.9), (141.0, None, None), (133.8, 'd', 6.0), (132.9, None, None), (132.0, 'd', 9.9), (130.1, None, None), (129.3, 'd', 2.6), (129.1, None, None), (128.5, 'd', 2.1), (128.0, None, None), (126.2, 'd', 1.8), (124.1, None, None), (122.9, 'd', 8.9), (121.6, 'd', 18.7)... | 27 | 27 | 26 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1cc(F)ccc1-2)COC | 38 | 38 | [0.59319115 0.52343754 0.71470144 0.59687504] | [0.14802163 0.61093756 0.85278131 0.91093753] | 19F NMR | 376 MHz | CDCl3 | -114.2 | null | [(-114.2, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1ccccc1-2)COCC | 39 | 39 | [0.59374349 0.16914063 0.70310276 0.22929689] | [0.1474693 0.25703126 0.84946742 0.58046876] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 8.8 Hz, 1 H), 7.90 (d, J = 8.0 Hz, 1 H), 7.73 (d, J = 8.4 Hz, 1 H), 7.65 (d, J = 9.2 Hz, 1 H), 7.48 (d, J = 7.6 Hz, 1 H), 7.46 (d, J = 7.6 Hz, 1 H), 7.37 (t, J = 6.8 Hz, 1 H), 7.31-7.20 (m, 4 H), 7.13 (t, J = 7.6 Hz, 1 H), 7.05 (t, J = 7.6 Hz, 1 H), 6.95 (d, J = 7.6 Hz, 1 H), 5.23 (s, 2 H), 5.09 (d, J = 7.... | null | [('d', ['8.8Hz'], '1H', 7.94, 7.94), ('d', ['8.0Hz'], '1H', 7.9, 7.9), ('d', ['8.4Hz'], '1H', 7.73, 7.73), ('d', ['9.2Hz'], '1H', 7.65, 7.65), ('d', ['7.6Hz'], '1H', 7.48, 7.48), ('d', ['7.6Hz'], '1H', 7.46, 7.46), ('t', ['6.8Hz'], '1H', 7.37, 7.37), ('m', [], '4H', 7.31, 7.2), ('t', ['7.6Hz'], '1H', 7.13, 7.13), ('t',... | 23 | 18 | 23 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1ccccc1-2)COCC | 39 | 39 | [0.59374349 0.16914063 0.70310276 0.22929689] | [0.1474693 0.25703126 0.84946742 0.58046876] | 13C NMR | 100 MHz | CDCl3 | 153.5, 141.9, 141.8, 134.0, 133.7, 133.2, 132.9, 130.0, 129.0, 127.90, 127.86, 126.8, 126.4, 126.1, 124.0, 123.1, 121.9, 121.6, 121.4, 119.4, 118.8, 117.7, 109.2, 101.3, 94.4, 64.1, 48.5, 14.9 | null | [(153.5, None, None), (141.9, None, None), (141.8, None, None), (134.0, None, None), (133.7, None, None), (133.2, None, None), (132.9, None, None), (130.0, None, None), (129.0, None, None), (127.9, None, None), (127.86, None, None), (126.8, None, None), (126.4, None, None), (126.1, None, None), (124.0, None, None), (12... | 28 | 28 | 28 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1ccccc1-2)Cc1ccccc1 | 39 | 39 | [0.59595275 0.59453128 0.69095169 0.65390631] | [0.14857395 0.68281254 0.85001971 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 154.6, 142.0, 141.9, 137.4, 134.1, 133.8, 133.3, 133.0, 129.7, 128.9, 128.0, 127.90, 127.85, 127.2, 127.0, 126.8, 126.3, 126.2, 123.8, 123.1, 122.0, 121.60, 121.56, 119.4, 118.8, 116.7, 109.2, 101.3, 71.8, 48.4 | null | [(154.6, None, None), (142.0, None, None), (141.9, None, None), (137.4, None, None), (134.1, None, None), (133.8, None, None), (133.3, None, None), (133.0, None, None), (129.7, None, None), (128.9, None, None), (128.0, None, None), (127.9, None, None), (127.85, None, None), (127.2, None, None), (127.0, None, None), (12... | 32 | 30 | 30 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)C(=O)c1ccccc1-2)COC | 40 | 40 | [0.57330763 0.16328126 0.67272519 0.23593752] | [0.1474693 0.2591797 0.85222902 0.60468754] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 8.8 Hz, 1 H), 7.99 (d, J = 9.6 Hz, 1 H), 7.91 (d, J = 7.6 Hz, 1 H), 7.79 (dd, J = 5.2, 2.0 Hz, 1 H), 7.73 (d, J = 8.4 Hz, 1 H), 7.62 (d, J = 9.2 Hz, 1 H), 7.46-7.29 (m, 3 H), 7.29-7.21 (m, 2 H), 7.14-7.04 (m, 2 H), 6.77 (dd, J = 6.4, 2.8 Hz, 1 H), 5.16 (d, J = 7.0 Hz, 1 H), 5.12 (d, J = 7.0 Hz, 1 H), 3.28 ... | null | [('d', ['8.8Hz'], '1H', 8.01, 8.01), ('d', ['9.6Hz'], '1H', 7.99, 7.99), ('d', ['7.6Hz'], '1H', 7.91, 7.91), ('dd', ['5.2Hz', '2.0Hz'], '1H', 7.79, 7.79), ('d', ['8.4Hz'], '1H', 7.73, 7.73), ('d', ['9.2Hz'], '1H', 7.62, 7.62), ('m', [], '3H', 7.46, 7.29), ('m', [], '2H', 7.29, 7.21), ('m', [], '2H', 7.14, 7.04), ('dd',... | 19 | 16 | 19 |
10.1039_d4gc01790k | CC(=O)c1ccc(Nc2ccc3c(c2)OCO3)cc1 | 10 | 10 | [0.11626839 0.12421876 0.25705425 0.17695313] | [0.10818015 0.1241211 0.8826287 0.26875001] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.78 (m, 2H), 6.86-6.81 (m, 2H), 6.79 (dd, J = 8.2, 1.0 Hz, 1H), 6.76-6.71 (m, 1H), 6.65 (dt, J = 8.2, 1.6 Hz, 1H), 5.99 (s, 1H), 5.98 (d, J = 1.0 Hz, 2H), 2.51 (d, J = 1.0 Hz, 3H) | null | [('m', [], '2H', 7.88, 7.78), ('m', [], '2H', 6.86, 6.81), ('dd', ['8.2Hz', '1.0Hz'], '1H', 6.79, 6.79), ('m', [], '1H', 6.76, 6.71), ('dt', ['8.2Hz', '1.6Hz'], '1H', 6.65, 6.65), ('s', [], '1H', 5.99, 5.99), ('d', ['1.0Hz'], '2H', 5.98, 5.98), ('d', ['1.0Hz'], '3H', 2.51, 2.51)] | 13 | 8 | 13 |
10.1039_d4gc01790k | CC(=O)c1ccc(Nc2ccc3c(c2)OCO3)cc1 | 10 | 10 | [0.11626839 0.12421876 0.25705425 0.17695313] | [0.10818015 0.1241211 0.8826287 0.26875001] | 13C NMR | 101 MHz | CDCl3 | 196.55, 149.86, 148.47, 144.64, 134.63, 130.82, 128.49, 116.04, 113.57, 108.78, 104.89, 101.53, 26.24 | null | [(196.55, None, None), (149.86, None, None), (148.47, None, None), (144.64, None, None), (134.63, None, None), (130.82, None, None), (128.49, None, None), (116.04, None, None), (113.57, None, None), (108.78, None, None), (104.89, None, None), (101.53, None, None), (26.24, None, None)] | 15 | 13 | 13 |
10.1039_d4gc01790k | CSc1ccccc1Nc1ccc(C(C)=O)cc1 | 10 | 10 | [0.11601563 0.31835939 0.2348116 0.38085941] | [0.10160846 0.31875002 0.88313423 0.46289066] | 1H NMR | 400 MHz | CDCl3 | 7.93-7.82 (m, 2H), 7.40 (ddd, J = 13.9, 7.9, 1.5 Hz, 2H), 7.21 (td, J = 7.7, 1.6 Hz, 1H), 7.10-6.96 (m, 3H), 6.59 (s, 1H), 2.53 (s, 3H), 2.38 (d, J = 2.0 Hz, 3H) | null | [('m', [], '2H', 7.93, 7.82), ('ddd', ['13.9Hz', '7.9Hz', '1.5Hz'], '2H', 7.4, 7.4), ('td', ['7.7Hz', '1.6Hz'], '1H', 7.21, 7.21), ('m', [], '3H', 7.1, 6.96), ('s', [], '1H', 6.59, 6.59), ('s', [], '3H', 2.53, 2.53), ('d', ['2.0Hz'], '3H', 2.38, 2.38)] | 15 | 9 | 15 |
10.1039_d4gc01790k | CSc1ccccc1Nc1ccc(C(C)=O)cc1 | 10 | 10 | [0.11601563 0.31835939 0.2348116 0.38085941] | [0.10160846 0.31875002 0.88313423 0.46289066] | 13C NMR | 101 MHz | CDCl3 | 196.52, 148.00, 140.08, 131.02, 130.64, 129.53, 128.75, 127.57, 123.59, 119.67, 115.23, 26.28, 17.28 | null | [(196.52, None, None), (148.0, None, None), (140.08, None, None), (131.02, None, None), (130.64, None, None), (129.53, None, None), (128.75, None, None), (127.57, None, None), (123.59, None, None), (119.67, None, None), (115.23, None, None), (26.28, None, None), (17.28, None, None)] | 15 | 13 | 13 |
10.1039_d4gc01790k | CC(=O)c1ccc(N2CCc3ccccc32)cc1 | 10 | 10 | [0.11626839 0.51250003 0.23910847 0.56406252] | [0.11525736 0.51328127 0.88313423 0.65781256] | 1H NMR | 400 MHz | CDCl3 | 8.06-7.96 (m, 2H), 7.36 (d, J = 8.0 Hz, 1H), 7.29-7.24 (m, 3H), 7.19 (td, J = 7.7, 1.3 Hz, 1H), 6.92 (td, J = 7.4, 1.0 Hz, 1H), 4.06 (t, J = 8.4 Hz, 2H), 3.21 (t, J = 8.3 Hz, 2H), 2.61 (s, 3H) | null | [('m', [], '2H', 8.06, 7.96), ('d', ['8.0Hz'], '1H', 7.36, 7.36), ('m', [], '3H', 7.29, 7.24), ('td', ['7.7Hz', '1.3Hz'], '1H', 7.19, 7.19), ('td', ['7.4Hz', '1.0Hz'], '1H', 6.92, 6.92), ('t', ['8.4Hz'], '2H', 4.06, 4.06), ('t', ['8.3Hz'], '2H', 3.21, 3.21), ('s', [], '3H', 2.61, 2.61)] | 15 | 9 | 15 |
10.1039_d4gc01790k | CC(=O)c1ccc(N2CCc3ccccc32)cc1 | 10 | 10 | [0.11626839 0.51250003 0.23910847 0.56406252] | [0.11525736 0.51328127 0.88313423 0.65781256] | 13C NMR | 101 MHz | CDCl3 | 196.49, 147.99, 145.16, 132.17, 130.28, 128.92, 127.23, 125.44, 120.63, 115.25, 109.88, 51.84, 28.08, 26.26 | null | [(196.49, None, None), (147.99, None, None), (145.16, None, None), (132.17, None, None), (130.28, None, None), (128.92, None, None), (127.23, None, None), (125.44, None, None), (120.63, None, None), (115.25, None, None), (109.88, None, None), (51.84, None, None), (28.08, None, None), (26.26, None, None)] | 16 | 14 | 14 |
10.1039_d4gc01790k | CC(=O)c1ccc(N2CCOCC2)cc1 | 10 | 10 | [0.11601563 0.71640631 0.22267924 0.77734383] | [0.11424633 0.7179688 0.88161773 0.83984383] | 1H NMR | 400 MHz | CDCl3 | 7.94-7.81 (m, 2H), 6.91-6.78 (m, 2H), 3.86-3.80 (m, 4H), 3.31-3.25 (m, 4H), 2.50 (s, 3H) | null | [('m', [], '2H', 7.94, 7.81), ('m', [], '2H', 6.91, 6.78), ('m', [], '4H', 3.86, 3.8), ('m', [], '4H', 3.31, 3.25), ('s', [], '3H', 2.5, 2.5)] | 15 | 5 | 15 |
10.1039_d4gc01790k | CC(=O)c1ccc(N2CCOCC2)cc1 | 10 | 10 | [0.11601563 0.71640631 0.22267924 0.77734383] | [0.11424633 0.7179688 0.88161773 0.83984383] | 13C NMR | 101 MHz | CDCl3 | 196.64, 154.28, 130.41, 128.16, 113.33, 66.60, 47.56, 26.23 | null | [(196.64, None, None), (154.28, None, None), (130.41, None, None), (128.16, None, None), (113.33, None, None), (66.6, None, None), (47.56, None, None), (26.23, None, None)] | 12 | 8 | 8 |
10.1039_d4gc01790k | CC(=O)c1ccc(N2CCCC2)cc1 | 11 | 11 | [0.11576287 0.12929688 0.21737135 0.18593752] | [0.11424633 0.12929688 0.8826287 0.25019532] | 1H NMR | 400 MHz | CDCl3 | 7.91-7.75 (m, 2H), 6.53-6.44 (m, 2H), 3.38-3.31 (m, 4H), 2.49 (s, 3H), 2.05-1.98 (m, 4H) | null | [('m', [], '2H', 7.91, 7.75), ('m', [], '2H', 6.53, 6.44), ('m', [], '4H', 3.38, 3.31), ('s', [], '3H', 2.49, 2.49), ('m', [], '4H', 2.05, 1.98)] | 15 | 5 | 15 |
10.1039_d4gc01790k | CC(=O)c1ccc(N2CCCC2)cc1 | 11 | 11 | [0.11576287 0.12929688 0.21737135 0.18593752] | [0.11424633 0.12929688 0.8826287 0.25019532] | 13C NMR | 101 MHz | CDCl3 | 196.45, 151.05, 130.77, 124.89, 110.71, 47.62, 26.03, 25.51 | null | [(196.45, None, None), (151.05, None, None), (130.77, None, None), (124.89, None, None), (110.71, None, None), (47.62, None, None), (26.03, None, None), (25.51, None, None)] | 12 | 8 | 8 |
10.1039_d4gc01790k | c1ccc(Nc2ccc(-c3ccccc3)cc2)cc1 | 11 | 11 | [0.11626839 0.31171878 0.24770223 0.36718754] | [0.11374082 0.3121094 0.8826287 0.45507816] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.60 (m, 2H), 7.59-7.53 (m, 2H), 7.50-7.43 (m, 2H), 7.39-7.31 (m, 3H), 7.17 (td, J = 7.8, 7.3, 1.7 Hz, 4H), 7.01 (td, J = 7.3, 1.2 Hz, 1H) | null | [('m', [], '2H', 7.66, 7.6), ('m', [], '2H', 7.59, 7.53), ('m', [], '2H', 7.5, 7.43), ('m', [], '3H', 7.39, 7.31), ('td', ['7.8Hz', '7.3Hz', '1.7Hz'], '4H', 7.17, 7.17), ('td', ['7.3Hz', '1.2Hz'], '1H', 7.01, 7.01)] | 15 | 9 | 14 |
10.1039_d4gc01790k | c1ccc(Nc2ccc(-c3ccccc3)cc2)cc1 | 11 | 11 | [0.11626839 0.31171878 0.24770223 0.36718754] | [0.11374082 0.3121094 0.8826287 0.45507816] | 13C NMR | 101 MHz | CDCl3 | 142.88, 142.59, 140.92, 133.85, 129.52, 128.86, 128.08, 126.72, 126.64, 121.38, 118.22, 117.92 | null | [(142.88, None, None), (142.59, None, None), (140.92, None, None), (133.85, None, None), (129.52, None, None), (128.86, None, None), (128.08, None, None), (126.72, None, None), (126.64, None, None), (121.38, None, None), (118.22, None, None), (117.92, None, None)] | 18 | 12 | 12 |
10.1039_d4gc01790k | COc1ccc(Nc2ccc(OC)cc2)cc1 | 11 | 11 | [0.11652115 0.5070313 0.26312041 0.54765628] | [0.11020222 0.51640628 0.8826287 0.61796878] | 1H NMR | 400 MHz | CDCl3 | 7.06-6.75 (m, 8H), 3.79 (s, 6H) | null | [('m', [], '8H', 7.06, 6.75), ('s', [], '6H', 3.79, 3.79)] | 15 | 4 | 14 |
10.1039_d4gc01790k | COc1ccc(Nc2ccc(OC)cc2)cc1 | 11 | 11 | [0.11652115 0.5070313 0.26312041 0.54765628] | [0.11020222 0.51640628 0.8826287 0.61796878] | 13C NMR | 101 MHz | CDCl3 | 154.44, 138.04, 119.72, 114.84, 55.76 | null | [(154.44, None, None), (138.04, None, None), (119.72, None, None), (114.84, None, None), (55.76, None, None)] | 14 | 5 | 5 |
10.1039_d4gc01790k | CC(=O)c1ccc(N2CCCCC2)cc1 | 12 | 12 | [0.11626839 0.61289065 0.21939339 0.67539069] | [0.11525736 0.61015628 0.8826287 0.7335938 ] | 1H NMR | 400 MHz | CDCl3 | 7.89-7.81 (m, 2H), 6.85 (d, J = 8.5 Hz, 2H), 3.35 (t, J = 5.2 Hz, 4H), 2.50 (s, 3H), 1.67 (d, J = 7.8 Hz, 6H) | null | [('m', [], '2H', 7.89, 7.81), ('d', ['8.5Hz'], '2H', 6.85, 6.85), ('t', ['5.2Hz'], '4H', 3.35, 3.35), ('s', [], '3H', 2.5, 2.5), ('d', ['7.8Hz'], '6H', 1.67, 1.67)] | 17 | 6 | 17 |
10.1039_d4gc01790k | CC(=O)c1ccc(N2CCCCC2)cc1 | 12 | 12 | [0.11626839 0.61289065 0.21939339 0.67539069] | [0.11525736 0.61015628 0.8826287 0.7335938 ] | 13C NMR | 101 MHz | CDCl3 | 196.54, 154.44, 130.58, 126.92, 113.41, 48.78, 26.18, 25.41, 24.43 | null | [(196.54, None, None), (154.44, None, None), (130.58, None, None), (126.92, None, None), (113.41, None, None), (48.78, None, None), (26.18, None, None), (25.41, None, None), (24.43, None, None)] | 13 | 9 | 9 |
10.1039_d4gc01790k | CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(N3CCCCC3)cc2)cc1 | 13 | 13 | [0.11576287 0.33085941 0.33212318 0.39257816] | [0.11525736 0.33574222 0.8826287 0.48125003] | 1H NMR | 400 MHz | CDCl3 | 7.75-7.71 (m, 2H), 7.71-7.67 (m, 2H), 6.93-6.81 (m, 4H), 5.08 (hept, J = 6.3 Hz, 1H), 3.36 (t, J = 5.0 Hz, 4H), 1.64 (s, 12H), 1.20 (d, J = 6.2 Hz, 6H) | null | [('m', [], '2H', 7.75, 7.71), ('m', [], '2H', 7.71, 7.67), ('m', [], '4H', 6.93, 6.81), ('hept', ['6.3Hz'], '1H', 5.08, 5.08), ('t', ['5.0Hz'], '4H', 3.36, 3.36), ('s', [], '12H', 1.64, 1.64), ('d', ['6.2Hz'], '6H', 1.2, 1.2)] | 31 | 10 | 31 |
10.1039_d4gc01790k | CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(N3CCCCC3)cc2)cc1 | 13 | 13 | [0.11576287 0.33085941 0.33212318 0.39257816] | [0.11525736 0.33574222 0.8826287 0.48125003] | 13C NMR | 101 MHz | CDCl3 | 194.20, 173.48, 158.75, 132.46, 132.13, 131.58, 117.30, 113.43, 69.36, 48.89, 25.49, 25.44, 24.42, 21.65 | null | [(194.2, None, None), (173.48, None, None), (158.75, None, None), (132.46, None, None), (132.13, None, None), (131.58, None, None), (117.3, None, None), (113.43, None, None), (69.36, None, None), (48.89, None, None), (25.49, None, None), (25.44, None, None), (24.42, None, None), (21.65, None, None)] | 25 | 17 | 14 |
10.1039_d4gc01790k | COc1ccc(N2CCCCC2)cc1 | 13 | 13 | [0.11626839 0.53984378 0.21914064 0.58906255] | [0.11626839 0.53593753 0.8826287 0.65625 ] | 1H NMR | 400 MHz | CDCl3 | 6.96 (d, J = 8.5 Hz, 2H), 6.86-6.81 (m, 2H), 3.77 (s, 3H), 3.07-2.99 (m, 4H), 1.75 (p, J = 5.6 Hz, 4H), 1.56 (q, J = 6.4 Hz, 2H) | null | [('d', ['8.5Hz'], '2H', 6.96, 6.96), ('m', [], '2H', 6.86, 6.81), ('s', [], '3H', 3.77, 3.77), ('m', [], '4H', 3.07, 2.99), ('p', ['5.6Hz'], '4H', 1.75, 1.75), ('q', ['6.4Hz'], '2H', 1.56, 1.56)] | 17 | 6 | 17 |
10.1039_d4gc01790k | COc1ccc(N2CCCCC2)cc1 | 13 | 13 | [0.11626839 0.53984378 0.21914064 0.58906255] | [0.11626839 0.53593753 0.8826287 0.65625 ] | 13C NMR | 101 MHz | CDCl3 | 119.08, 114.47, 55.69, 52.70, 26.11, 24.19 | null | [(119.08, None, None), (114.47, None, None), (55.69, None, None), (52.7, None, None), (26.11, None, None), (24.19, None, None)] | 12 | 8 | 6 |
10.1039_d4gc01790k | O=C(Oc1ccc(N2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2 | 13 | 13 | [0.11803769 0.71679695 0.27980241 0.75507817] | [0.11475184 0.7128907 0.8826287 0.83671878] | 1H NMR | 400 MHz | CDCl3 | 6.91 (dd, J = 5.3, 2.0 Hz, 4H), 3.10 (t, J = 5.5 Hz, 4H), 2.09-2.01 (m, 9H), 1.78-1.67 (m, 10H), 1.57 (d, J = 5.9 Hz, 2H) | null | [('dd', ['5.3Hz', '2.0Hz'], '4H', 6.91, 6.91), ('t', ['5.5Hz'], '4H', 3.1, 3.1), ('m', [], '9H', 2.09, 2.01), ('m', [], '10H', 1.78, 1.67), ('d', ['5.9Hz'], '2H', 1.57, 1.57)] | 29 | 8 | 29 |
10.1039_d4gc01790k | O=C(Oc1ccc(N2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2 | 13 | 13 | [0.11803769 0.71679695 0.27980241 0.75507817] | [0.11475184 0.7128907 0.8826287 0.83671878] | 13C NMR | 101 MHz | CDCl3 | 176.76, 150.23, 143.94, 121.85, 117.58, 51.42, 41.06, 38.93, 36.63, 28.08, 26.01, 24.31 | null | [(176.76, None, None), (150.23, None, None), (143.94, None, None), (121.85, None, None), (117.58, None, None), (51.42, None, None), (41.06, None, None), (38.93, None, None), (36.63, None, None), (28.08, None, None), (26.01, None, None), (24.31, None, None)] | 22 | 12 | 12 |
10.1002_ajoc.202400388 | c1(C#Cc2ccc(C=O)cc2)ccccc1 | 2 | 2 | [0.63351048 0.25546877 0.78042749 0.33359377] | [0.14802163 0.38750003 0.84836274 0.61093756] | 1H NMR | 400 MHz | CDCl3 | 10.03 (s, 1H), 7.88 (d, J = 8.0 Hz, 2H), 7.69 (d, J = 8.0 Hz, 2H), 7.58 (m, 2H), 7.45-7.37 (m, 3H) | null | [('s', [], '1H', 10.03, 10.03), ('d', ['8.0Hz'], '2H', 7.88, 7.88), ('d', ['8.0Hz'], '2H', 7.69, 7.69), ('m', [], '2H', 7.58, 7.58), ('m', [], '3H', 7.45, 7.37)] | 10 | 6 | 10 |
10.1002_ajoc.202400388 | O=Cc1cc(-c2ccccc2)cs1 | 2 | 2 | [0.68819009 0.68046878 0.80196793 0.72421881] | [0.14691699 0.77265629 0.84836274 0.90390631] | 1H NMR | 400 MHz | CDCl3 | 9.99 (d, J = 1.3 Hz, 1H), 8.05 (d, J = 1.6 Hz, 1H), 7.87 (m, 1H), 7.68-7.56 (m, 2H), 7.53-7.43 (m, 2H), 7.43-7.35 (m, 1H) | null | [('d', ['1.3Hz'], '1H', 9.99, 9.99), ('d', ['1.6Hz'], '1H', 8.05, 8.05), ('m', [], '1H', 7.87, 7.87), ('m', [], '2H', 7.68, 7.56), ('m', [], '2H', 7.53, 7.43), ('m', [], '1H', 7.43, 7.35)] | 8 | 6 | 8 |
10.1002_ajoc.202400388 | N(Cc1ccccc1)(SC)S(C)(=O)=O | 3 | 3 | [0.43688473 0.78046879 0.55729039 0.81640632] | [0.14912627 0.84062503 0.84725811 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.41 (m, 2H), 7.31 (m, 3H), 4.85 (s, 2H), 3.00 (s, 6H) | null | [('m', [], '2H', 7.51, 7.41), ('m', [], '3H', 7.31, 7.31), ('s', [], '2H', 4.85, 4.85), ('s', [], '6H', 3.0, 3.0)] | 13 | 6 | 13 |
10.1002_ajoc.202400388 | N(Cc1ccccc1)(SC)S(C)(=O)=O | 3 | 3 | [0.43688473 0.78046879 0.55729039 0.81640632] | [0.14912627 0.84062503 0.84725811 0.90312503] | 13C NMR | 101 MHz | CDCl3 | 134.8, 129.3, 128.9, 128.7, 52.03, 44.1 | null | [(134.8, None, None), (129.3, None, None), (128.9, None, None), (128.7, None, None), (52.03, None, None), (44.1, None, None)] | 9 | 7 | 6 |
10.1002_ajoc.202400388 | N(Cc1ccc(C)cc1)(SC)S(C)(=O)=O | 4 | 4 | [0.42749531 0.12744142 0.56778444 0.16357422] | [0.1474693 0.18691408 0.84891508 0.29550783] | 1H NMR | 400 MHz | CDCl3 | 7.41 (d, J = 8.1 Hz, 2H), 7.23-7.14 (d, J = 7.7 Hz, 2H), 4.88 (s, 2H), 3.06 (s, 6H), 2.35 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.41, 7.41), ('d', ['7.7Hz'], '2H', 7.23, 7.14), ('s', [], '2H', 4.88, 4.88), ('s', [], '6H', 3.06, 3.06), ('s', [], '3H', 2.35, 2.35)] | 15 | 6 | 15 |
10.1002_ajoc.202400388 | N(Cc1ccc(C)cc1)(SC)S(C)(=O)=O | 4 | 4 | [0.42749531 0.12744142 0.56778444 0.16357422] | [0.1474693 0.18691408 0.84891508 0.29550783] | 13C NMR | 101 MHz | CDCl3 | 138.60, 131.72, 129.60, 129.31, 51.88, 44.11, 21.20 | null | [(138.6, None, None), (131.72, None, None), (129.6, None, None), (129.31, None, None), (51.88, None, None), (44.11, None, None), (21.2, None, None)] | 10 | 8 | 7 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(OC)cc1 | 4 | 4 | [0.41534426 0.34609376 0.57883082 0.39140628] | [0.14912627 0.40976565 0.84946742 0.51757816] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.38 (m, 2H), 6.96-6.83 (m, 2H), 4.87 (s, 2H), 3.81 (s, 3H), 3.06 (s, 6H) | null | [('m', [], '2H', 7.52, 7.38), ('m', [], '2H', 6.96, 6.83), ('s', [], '2H', 4.87, 4.87), ('s', [], '3H', 3.81, 3.81), ('s', [], '6H', 3.06, 3.06)] | 15 | 5 | 15 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(OC)cc1 | 4 | 4 | [0.41534426 0.34609376 0.57883082 0.39140628] | [0.14912627 0.40976565 0.84946742 0.51757816] | 13C NMR | 101 MHz | CDCl3 | 159.77, 130.87, 126.76, 114.20, 55.29, 51.68, 44.11 | null | [(159.77, None, None), (130.87, None, None), (126.76, None, None), (114.2, None, None), (55.29, None, None), (51.68, None, None), (44.11, None, None)] | 10 | 7 | 7 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1c(OC)cccc1 | 4 | 4 | [0.4357801 0.56796877 0.55839501 0.63046881] | [0.14802163 0.65078126 0.84946742 0.75859378] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.39 (m, 2H), 6.99-6.81 (m, 2H), 4.87 (s, 2H), 3.81 (s, 3H), 3.06 (s, 6H) | null | [('m', [], '2H', 7.54, 7.39), ('m', [], '2H', 6.99, 6.81), ('s', [], '2H', 4.87, 4.87), ('s', [], '3H', 3.81, 3.81), ('s', [], '6H', 3.06, 3.06)] | 15 | 7 | 15 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(F)cc1 | 5 | 5 | [0.42473371 0.24902346 0.57054603 0.29355471] | [0.14691699 0.31171876 0.85057205 0.44335941] | 1H NMR | 400 MHz | CDCl3 | 7.54 (dd, J = 8.6, 5.4 Hz, 2H), 7.10 (m, 2H), 4.91 (s, 2H), 3.10 (s, 6H) | null | [('dd', ['8.6Hz', '5.4Hz'], '2H', 7.54, 7.54), ('m', [], '2H', 7.1, 7.1), ('s', [], '2H', 4.91, 4.91), ('s', [], '6H', 3.1, 3.1)] | 12 | 4 | 12 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(F)cc1 | 5 | 5 | [0.42473371 0.24902346 0.57054603 0.29355471] | [0.14691699 0.31171876 0.85057205 0.44335941] | 13C NMR | 101 MHz | CDCl3 | 162.84 (d, J = 248.4 Hz), 131.33 (d, J = 8.3 Hz), 130.73 (d, J = 3.4 Hz), 115.90 (d, J = 21.6 Hz), 51.17, 44.08 | null | [(162.84, 'd', 248.4), (131.33, 'd', 8.3), (130.73, 'd', 3.4), (115.9, 'd', 21.6), (51.17, None, None), (44.08, None, None)] | 9 | 6 | 6 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(F)cc1 | 5 | 5 | [0.42473371 0.24902346 0.57054603 0.29355471] | [0.14691699 0.31171876 0.85057205 0.44335941] | 19F NMR | 376 MHz | CDCl3 | -112.58 | null | [(-112.58, None, None)] | 1 | 1 | 1 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(Cl)cc1 | 5 | 5 | [0.42031514 0.49414066 0.57551694 0.5386719 ] | [0.14802163 0.55703126 0.85167668 0.66640626] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 8.1 Hz, 2H), 7.36 (d, J = 8.1 Hz, 2H), 4.88 (s, 2H), 3.09 (s, 6H) | null | [('d', ['8.1Hz'], '2H', 7.47, 7.47), ('d', ['8.1Hz'], '2H', 7.36, 7.36), ('s', [], '2H', 4.88, 4.88), ('s', [], '6H', 3.09, 3.09)] | 12 | 4 | 12 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(Cl)cc1 | 5 | 5 | [0.42031514 0.49414066 0.57551694 0.5386719 ] | [0.14802163 0.55703126 0.85167668 0.66640626] | 13C NMR | 101 MHz | CDCl3 | 134.81, 133.41, 130.75, 129.15, 51.13, 44.09 | null | [(134.81, None, None), (133.41, None, None), (130.75, None, None), (129.15, None, None), (51.13, None, None), (44.09, None, None)] | 9 | 6 | 6 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(Br)cc1 | 5 | 5 | [0.42031514 0.71640631 0.57551694 0.76171882] | [0.14691699 0.77968751 0.84946742 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.46 (dd, J = 47.0, 8.0 Hz, 4H), 4.86 (s, 2H), 3.10 (s, 6H) | null | [('dd', ['47.0Hz', '8.0Hz'], '4H', 7.46, 7.46), ('s', [], '2H', 4.86, 4.86), ('s', [], '6H', 3.1, 3.1)] | 12 | 4 | 12 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(Br)cc1 | 5 | 5 | [0.42031514 0.71640631 0.57551694 0.76171882] | [0.14691699 0.77968751 0.84946742 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 133.95, 132.13, 131.03, 122.94, 51.16, 44.10 | null | [(133.95, None, None), (132.13, None, None), (131.03, None, None), (122.94, None, None), (51.16, None, None), (44.1, None, None)] | 9 | 6 | 6 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(-c2ccccc2)cc1 | 6 | 6 | [0.40485019 0.1225586 0.58987721 0.1879883 ] | [0.1474693 0.20625001 0.84891508 0.31406252] | 1H NMR | 400 MHz | CDCl3 | 7.73-7.57 (m, 6H), 7.53-7.37 (m, 3H), 5.00 (s, 2H), 3.15 (s, 6H) | null | [('m', [], '6H', 7.73, 7.57), ('m', [], '3H', 7.53, 7.37), ('s', [], '2H', 5.0, 5.0), ('s', [], '6H', 3.15, 3.15)] | 17 | 7 | 17 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(-c2ccccc2)cc1 | 6 | 6 | [0.40485019 0.1225586 0.58987721 0.1879883 ] | [0.1474693 0.20625001 0.84891508 0.31406252] | 13C NMR | 101 MHz | CDCl3 | 141.54, 140.20, 133.78, 129.76, 128.90, 127.70, 127.56, 127.07, 51.71, 44.13 | null | [(141.54, None, None), (140.2, None, None), (133.78, None, None), (129.76, None, None), (128.9, None, None), (127.7, None, None), (127.56, None, None), (127.07, None, None), (51.71, None, None), (44.13, None, None)] | 15 | 10 | 10 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(C#Cc2ccccc2)cc1 | 6 | 6 | [0.38551901 0.36484377 0.61086536 0.44687502] | [0.1474693 0.46406251 0.84836274 0.57343754] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.47 (m, 6H), 7.36 (m, 3H), 4.92 (s, 2H), 3.10 (s, 6H) | null | [('m', [], '6H', 7.6, 7.47), ('m', [], '3H', 7.36, 7.36), ('s', [], '2H', 4.92, 4.92), ('s', [], '6H', 3.1, 3.1)] | 17 | 7 | 17 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(C#Cc2ccccc2)cc1 | 6 | 6 | [0.38551901 0.36484377 0.61086536 0.44687502] | [0.1474693 0.46406251 0.84836274 0.57343754] | 13C NMR | 101 MHz | CDCl3 | 134.79, 132.10, 131.66, 129.37, 128.53, 128.41, 123.87, 122.93, 90.47, 88.60, 51.66, 44.11 | null | [(134.79, None, None), (132.1, None, None), (131.66, None, None), (129.37, None, None), (128.53, None, None), (128.41, None, None), (123.87, None, None), (122.93, None, None), (90.47, None, None), (88.6, None, None), (51.66, None, None), (44.11, None, None)] | 17 | 12 | 12 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)C/C=C/c1ccccc1 | 6 | 6 | [0.41479195 0.62695312 0.5799355 0.6667969 ] | [0.14802163 0.68671879 0.85057205 0.81796881] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 6.8 Hz, 2H), 7.35 (m, 3H), 6.75 (d, J = 15.8 Hz, 1H), 6.31 (dt, J = 15.6, 7.2 Hz, 1H), 4.54 (dd, J = 7.1, 1.2 Hz, 2H), 3.31 (s, 6H) | null | [('d', ['6.8Hz'], '2H', 7.44, 7.44), ('m', [], '3H', 7.35, 7.35), ('d', ['15.8Hz'], '1H', 6.75, 6.75), ('dt', ['15.6Hz', '7.2Hz'], '1H', 6.31, 6.31), ('dd', ['7.1Hz', '1.2Hz'], '2H', 4.54, 4.54), ('s', [], '6H', 3.31, 3.31)] | 15 | 7 | 15 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)C/C=C/c1ccccc1 | 6 | 6 | [0.41479195 0.62695312 0.5799355 0.6667969 ] | [0.14802163 0.68671879 0.85057205 0.81796881] | 13C NMR | 101 MHz | CDCl3 | 136.36, 135.59, 128.81, 128.67, 126.81, 122.73, 52.17, 43.61 | null | [(136.36, None, None), (135.59, None, None), (128.81, None, None), (128.67, None, None), (126.81, None, None), (122.73, None, None), (52.17, None, None), (43.61, None, None)] | 11 | 8 | 8 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1cccc2ccccc12 | 7 | 7 | [0.43633239 0.09121094 0.55784273 0.17363282] | [0.14691699 0.19150391 0.84946742 0.32343751] | 1H NMR | 600 MHz | CDCl3 | 8.24-8.16 (m, 1H), 7.91-7.87 (m, 1H), 7.85 (d, J = 8.2 Hz, 1H), 7.74-7.70 (m, 1H), 7.59 (m, 1H), 7.56-7.48 (m, 2H), 5.46 (s, 2H), 3.15 (s, 6H) | null | [('m', [], '1H', 8.24, 8.16), ('m', [], '1H', 7.91, 7.87), ('d', ['8.2Hz'], '1H', 7.85, 7.85), ('m', [], '1H', 7.74, 7.7), ('m', [], '1H', 7.59, 7.59), ('m', [], '2H', 7.56, 7.48), ('s', [], '2H', 5.46, 5.46), ('s', [], '6H', 3.15, 3.15)] | 15 | 9 | 15 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1cccc2ccccc12 | 7 | 7 | [0.43633239 0.09121094 0.55784273 0.17363282] | [0.14691699 0.19150391 0.84946742 0.32343751] | 13C NMR | 151 MHz | CDCl3 | 133.74, 130.93, 130.30, 129.20, 128.95, 127.21, 126.91, 126.16, 125.29, 122.76, 49.16, 44.02 | null | [(133.74, None, None), (130.93, None, None), (130.3, None, None), (129.2, None, None), (128.95, None, None), (127.21, None, None), (126.91, None, None), (126.16, None, None), (125.29, None, None), (122.76, None, None), (49.16, None, None), (44.02, None, None)] | 13 | 12 | 12 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(Br)c2ccccc12 | 7 | 7 | [0.43688473 0.39492189 0.55784273 0.4996094 ] | [0.14912627 0.51562504 0.85388599 0.64687501] | 1H NMR | 400 MHz | CDCl3 | 8.35 (m, 1H), 8.22 (m, 1H), 7.85 (d, J = 7.8 Hz, 1H), 7.67 (m, 2H), 7.59 (d, J = 7.8 Hz, 1H), 5.43 (s, 2H), 3.20 (s, 6H) | null | [('m', [], '1H', 8.35, 8.35), ('m', [], '1H', 8.22, 8.22), ('d', ['7.8Hz'], '1H', 7.85, 7.85), ('m', [], '2H', 7.67, 7.67), ('d', ['7.8Hz'], '1H', 7.59, 7.59), ('s', [], '2H', 5.43, 5.43), ('s', [], '6H', 3.2, 3.2)] | 14 | 8 | 14 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(Br)c2ccccc12 | 7 | 7 | [0.43688473 0.39492189 0.55784273 0.4996094 ] | [0.14912627 0.51562504 0.85388599 0.64687501] | 13C NMR | 101 MHz | CDCl3 | 132.05, 130.57, 129.46, 128.23, 127.72, 127.59, 127.48, 124.01, 123.20, 48.82, 44.00 | null | [(132.05, None, None), (130.57, None, None), (129.46, None, None), (128.23, None, None), (127.72, None, None), (127.59, None, None), (127.48, None, None), (124.01, None, None), (123.2, None, None), (48.82, None, None), (44.0, None, None)] | 13 | 12 | 11 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1sc(C)cc1 | 7 | 7 | [0.42804762 0.70234379 0.56833678 0.73828132] | [0.14691699 0.76093754 0.84836274 0.87031254] | 1H NMR | 400 MHz | CDCl3 | 7.00 (d, J = 3.4 Hz, 1H), 6.70-6.52 (m, 1H), 5.04 (s, 2H), 3.15 (s, 6H), 2.48 (d, J = 1.1 Hz, 3H) | null | [('d', ['3.4Hz'], '1H', 7.0, 7.0), ('m', [], '1H', 6.7, 6.52), ('s', [], '2H', 5.04, 5.04), ('s', [], '6H', 3.15, 3.15), ('d', ['1.1Hz'], '3H', 2.48, 2.48)] | 13 | 5 | 13 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1sc(C)cc1 | 7 | 7 | [0.42804762 0.70234379 0.56833678 0.73828132] | [0.14691699 0.76093754 0.84836274 0.87031254] | 13C NMR | 101 MHz | CDCl3 | 142.52, 134.57, 129.60, 124.96, 47.11, 44.11, 15.39 | null | [(142.52, None, None), (134.57, None, None), (129.6, None, None), (124.96, None, None), (47.11, None, None), (44.11, None, None), (15.39, None, None)] | 8 | 7 | 7 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(Br)s1 | 8 | 8 | [0.42086746 0.09580078 0.57551694 0.1319336 ] | [0.14857395 0.15419923 0.85222902 0.26132815] | 1H NMR | 400 MHz | CDCl3 | 6.97 (d, J = 3.2 Hz, 2H), 5.02 (s, 2H), 3.19 (s, 6H) | null | [('d', ['3.2Hz'], '2H', 6.97, 6.97), ('s', [], '2H', 5.02, 5.02), ('s', [], '6H', 3.19, 3.19)] | 10 | 4 | 10 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1ccc(Br)s1 | 8 | 8 | [0.42086746 0.09580078 0.57551694 0.1319336 ] | [0.14857395 0.15419923 0.85222902 0.26132815] | 13C NMR | 101 MHz | CDCl3 | 138.84, 129.89, 129.73, 114.68, 46.63, 44.15 | null | [(138.84, None, None), (129.89, None, None), (129.73, None, None), (114.68, None, None), (46.63, None, None), (44.15, None, None)] | 7 | 6 | 6 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1scc(Br)c1 | 8 | 8 | [0.42086746 0.31796877 0.57551694 0.35468751] | [0.1474693 0.37617188 0.84781045 0.48554692] | 1H NMR | 400 MHz | CDCl3 | 7.27 (d, J = 1.6 Hz, 1H), 7.16 (s, 1H), 5.05 (s, 2H), 3.19 (s, 6H) | null | [('d', ['1.6Hz'], '1H', 7.27, 7.27), ('s', [], '1H', 7.16, 7.16), ('s', [], '2H', 5.05, 5.05), ('s', [], '6H', 3.19, 3.19)] | 10 | 4 | 10 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1scc(Br)c1 | 8 | 8 | [0.42086746 0.31796877 0.57551694 0.35468751] | [0.1474693 0.37617188 0.84781045 0.48554692] | 13C NMR | 101 MHz | CDCl3 | 138.60, 131.77, 124.83, 109.69, 46.04, 44.14 | null | [(138.6, None, None), (131.77, None, None), (124.83, None, None), (109.69, None, None), (46.04, None, None), (44.14, None, None)] | 7 | 6 | 6 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1scc(-c2ccccc2)c1 | 8 | 8 | [0.42362906 0.53984378 0.57275534 0.59609376] | [0.14691699 0.61796878 0.85057205 0.74921879] | 1H NMR | 400 MHz | CDCl3 | 7.65-7.57 (m, 2H), 7.53 (d, J = 1.5 Hz, 1H), 7.48 (d, J = 1.6 Hz, 1H), 7.43 (t, J = 7.6 Hz, 2H), 7.33 (t, J = 7.4 Hz, 1H), 5.15 (s, 2H), 3.19 (s, 6H) | null | [('m', [], '2H', 7.65, 7.57), ('d', ['1.5Hz'], '1H', 7.53, 7.53), ('d', ['1.6Hz'], '1H', 7.48, 7.48), ('t', ['7.6Hz'], '2H', 7.43, 7.43), ('t', ['7.4Hz'], '1H', 7.33, 7.33), ('s', [], '2H', 5.15, 5.15), ('s', [], '6H', 3.19, 3.19)] | 15 | 7 | 15 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1scc(-c2ccccc2)c1 | 8 | 8 | [0.42362906 0.53984378 0.57275534 0.59609376] | [0.14691699 0.61796878 0.85057205 0.74921879] | 13C NMR | 101 MHz | CDCl3 | 142.15, 138.00, 135.14, 128.93, 128.63, 127.54, 126.27, 122.20, 46.84, 44.17 | null | [(142.15, None, None), (138.0, None, None), (135.14, None, None), (128.93, None, None), (128.63, None, None), (127.54, None, None), (126.27, None, None), (122.2, None, None), (46.84, None, None), (44.17, None, None)] | 13 | 10 | 10 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1cc(C#Cc2ccccc2)cs1 | 9 | 9 | [0.38662366 0.09741212 0.60865611 0.18652346] | [0.14802163 0.21015626 0.84946742 0.31875001] | 1H NMR | 400 MHz | CDCl3 | 7.53 (m, 3H), 7.43-7.31 (m, 4H), 5.09 (s, 2H), 3.19 (s, 6H) | null | [('m', [], '3H', 7.53, 7.53), ('m', [], '4H', 7.43, 7.31), ('s', [], '2H', 5.09, 5.09), ('s', [], '6H', 3.19, 3.19)] | 15 | 7 | 15 |
10.1002_ajoc.202400388 | CS(=O)(=O)N(S(C)(=O)=O)Cc1cc(C#Cc2ccccc2)cs1 | 9 | 9 | [0.38662366 0.09741212 0.60865611 0.18652346] | [0.14802163 0.21015626 0.84946742 0.31875001] | 13C NMR | 101 MHz | CDCl3 | 137.28, 131.97, 131.55, 130.53, 128.46, 128.41, 122.84, 122.35, 89.19, 83.93, 46.34, 44.17 | null | [(137.28, None, None), (131.97, None, None), (131.55, None, None), (130.53, None, None), (128.46, None, None), (128.41, None, None), (122.84, None, None), (122.35, None, None), (89.19, None, None), (83.93, None, None), (46.34, None, None), (44.17, None, None)] | 15 | 12 | 12 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccccc1 | 9 | 9 | [0.41203035 0.74843751 0.58435402 0.80468757] | [0.14912627 0.81718753 0.84946742 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.27 (m, 5H), 7.02 (m, 1H), 5.89 (dt, J = 15.5, 1.6 Hz, 1H), 5.17 (s, 2H), 1.87 (dd, J = 7.0, 1.7 Hz, 3H) | null | [('m', [], '5H', 7.43, 7.27), ('m', [], '1H', 7.02, 7.02), ('dt', ['15.5Hz', '1.6Hz'], '1H', 5.89, 5.89), ('s', [], '2H', 5.17, 5.17), ('dd', ['7.0Hz', '1.7Hz'], '3H', 1.87, 1.87)] | 12 | 7 | 12 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccccc1 | 9 | 9 | [0.41203035 0.74843751 0.58435402 0.80468757] | [0.14912627 0.81718753 0.84946742 0.90156254] | 13C NMR | 101 MHz | CDCl3 | 166.3, 145.1, 136.2, 128.5, 128.1, 122.5, 65.9, 17.9 | null | [(166.3, None, None), (145.1, None, None), (136.2, None, None), (128.5, None, None), (128.1, None, None), (122.5, None, None), (65.9, None, None), (17.9, None, None)] | 11 | 9 | 8 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(C)cc1 | 10 | 10 | [0.40319325 0.11806641 0.59319115 0.17431642] | [0.14912627 0.18720704 0.84781045 0.27226564] | 1H NMR | 400 MHz | CDCl3 | 7.25 (d, J = 7.7 Hz, 2H), 7.15 (d, J = 7.7 Hz, 2H), 7.00 (m, 1H), 5.87 (dt, J = 15.7, 1.7 Hz, 1H), 5.12 (s, 2H), 2.34 (s, 3H), 1.86 (dt, J = 7.0, 1.6 Hz, 3H) | null | [('d', ['7.7Hz'], '2H', 7.25, 7.25), ('d', ['7.7Hz'], '2H', 7.15, 7.15), ('m', [], '1H', 7.0, 7.0), ('dt', ['15.7Hz', '1.7Hz'], '1H', 5.87, 5.87), ('s', [], '2H', 5.12, 5.12), ('s', [], '3H', 2.34, 2.34), ('dt', ['7.0Hz', '1.6Hz'], '3H', 1.86, 1.86)] | 14 | 7 | 14 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(C)cc1 | 10 | 10 | [0.40319325 0.11806641 0.59319115 0.17431642] | [0.14912627 0.18720704 0.84781045 0.27226564] | 13C NMR | 101 MHz | CDCl3 | 166.3, 144.9, 137.9, 133.2, 129.2, 128.3, 122.6, 65.9, 21.1, 17.9 | null | [(166.3, None, None), (144.9, None, None), (137.9, None, None), (133.2, None, None), (129.2, None, None), (128.3, None, None), (122.6, None, None), (65.9, None, None), (21.1, None, None), (17.9, None, None)] | 12 | 10 | 10 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(OC)cc1 | 10 | 10 | [0.39269917 0.32851564 0.60423754 0.38984376] | [0.14802163 0.39921878 0.85167668 0.50625001] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.27 (m, 2H), 7.06-6.93 (m, 1H), 6.92-6.83 (m, 2H), 5.86 (dq, J = 15.5, 1.5 Hz, 1H), 5.10 (d, J = 1.7 Hz, 2H), 3.80 (d, J = 1.8 Hz, 3H), 1.86 (dd, J = 7.0, 2.0 Hz, 3H) | null | [('m', [], '2H', 7.36, 7.27), ('m', [], '1H', 7.06, 6.93), ('m', [], '2H', 6.92, 6.83), ('dq', ['15.5Hz', '1.5Hz'], '1H', 5.86, 5.86), ('d', ['1.7Hz'], '2H', 5.1, 5.1), ('d', ['1.8Hz'], '3H', 3.8, 3.8), ('dd', ['7.0Hz', '2.0Hz'], '3H', 1.86, 1.86)] | 14 | 7 | 14 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(OC)cc1 | 10 | 10 | [0.39269917 0.32851564 0.60423754 0.38984376] | [0.14802163 0.39921878 0.85167668 0.50625001] | 13C NMR | 101 MHz | CDCl3 | 166.4, 159.5, 144.9, 130.1, 130.0, 128.3, 122.6, 113.9, 65.8, 55.2, 17.9 | null | [(166.4, None, None), (159.5, None, None), (144.9, None, None), (130.1, None, None), (130.0, None, None), (128.3, None, None), (122.6, None, None), (113.9, None, None), (65.8, None, None), (55.2, None, None), (17.9, None, None)] | 12 | 10 | 11 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccccc1OC | 10 | 10 | [0.41147804 0.56367192 0.58435402 0.62539064] | [0.14912627 0.6355469 0.84836274 0.7214844 ] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.26 (m, 2H), 7.07-6.92 (m, 2H), 6.88 (d, J = 8.2 Hz, 1H), 5.90 (dt, J = 15.6, 1.7 Hz, 1H), 5.23 (s, 2H), 3.83 (s, 3H), 1.87 (dt, J = 6.8, 1.6 Hz, 3H) | null | [('m', [], '2H', 7.36, 7.26), ('m', [], '2H', 7.07, 6.92), ('d', ['8.2Hz'], '1H', 6.88, 6.88), ('dt', ['15.6Hz', '1.7Hz'], '1H', 5.9, 5.9), ('s', [], '2H', 5.23, 5.23), ('s', [], '3H', 3.83, 3.83), ('dt', ['6.8Hz', '1.6Hz'], '3H', 1.87, 1.87)] | 14 | 9 | 14 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccccc1OC | 10 | 10 | [0.41147804 0.56367192 0.58435402 0.62539064] | [0.14912627 0.6355469 0.84836274 0.7214844 ] | 13C NMR | 101 MHz | CDCl3 | 166.5, 157.4, 144.8, 129.5, 129.4, 124.5, 122.7, 120.4, 110.4, 61.4, 55.4, 17.9 | null | [(166.5, None, None), (157.4, None, None), (144.8, None, None), (129.5, None, None), (129.4, None, None), (124.5, None, None), (122.7, None, None), (120.4, None, None), (110.4, None, None), (61.4, None, None), (55.4, None, None), (17.9, None, None)] | 12 | 12 | 12 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(C)cc1OC | 10 | 10 | [0.40374556 0.77734382 0.59319115 0.83828126] | [0.14912627 0.84921881 0.84836274 0.91171881] | 1H NMR | 600 MHz | CDCl3 | 7.21 (d, J = 7.5 Hz, 1H), 7.00 (m, 1H), 6.76 (d, J = 7.6 Hz, 1H), 6.71 (s, 1H), 5.89 (dd, J = 15.6, 1.8 Hz, 1H), 5.18 (s, 2H), 3.82 (s, 3H), 2.35 (s, 3H), 1.86 (dd, J = 6.9, 1.7 Hz, 3H) | null | [('d', ['7.5Hz'], '1H', 7.21, 7.21), ('m', [], '1H', 7.0, 7.0), ('d', ['7.6Hz'], '1H', 6.76, 6.76), ('s', [], '1H', 6.71, 6.71), ('dd', ['15.6Hz', '1.8Hz'], '1H', 5.89, 5.89), ('s', [], '2H', 5.18, 5.18), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 2.35, 2.35), ('dd', ['6.9Hz', '1.7Hz'], '3H', 1.86, 1.86)] | 16 | 9 | 16 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(C)cc1OC | 10 | 10 | [0.40374556 0.77734382 0.59319115 0.83828126] | [0.14912627 0.84921881 0.84836274 0.91171881] | 13C NMR | 101 MHz | CDCl3 | 166.61, 157.56, 144.65, 139.78, 129.83, 122.81, 121.50, 121.02, 111.50, 61.38, 55.43, 21.66, 17.97 | null | [(166.61, None, None), (157.56, None, None), (144.65, None, None), (139.78, None, None), (129.83, None, None), (122.81, None, None), (121.5, None, None), (121.02, None, None), (111.5, None, None), (61.38, None, None), (55.43, None, None), (21.66, None, None), (17.97, None, None)] | 13 | 13 | 13 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(F)cc1 | 11 | 11 | [0.40043165 0.23125001 0.59760972 0.29335939] | [0.14857395 0.30312501 0.84781045 0.41093753] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.31 (m, 2H), 7.11-6.96 (m, 3H), 5.88 (dd, J = 15.5, 1.9 Hz, 1H), 5.13 (s, 2H), 1.88 (dd, J = 7.0, 1.7 Hz, 3H) | null | [('m', [], '2H', 7.45, 7.31), ('m', [], '3H', 7.11, 6.96), ('dd', ['15.5Hz', '1.9Hz'], '1H', 5.88, 5.88), ('s', [], '2H', 5.13, 5.13), ('dd', ['7.0Hz', '1.7Hz'], '3H', 1.88, 1.88)] | 11 | 6 | 11 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(F)cc1 | 11 | 11 | [0.40043165 0.23125001 0.59760972 0.29335939] | [0.14857395 0.30312501 0.84781045 0.41093753] | 13C NMR | 101 MHz | CDCl3 | 166.27, 162.61 (d, J = 246.9 Hz), 145.40, 132.03 (d, J = 3.4 Hz), 130.17 (d, J = 8.2 Hz), 122.38, 115.46 (d, J = 21.5 Hz), 65.26, 18.05 | null | [(166.27, None, None), (162.61, 'd', 246.9), (145.4, None, None), (132.03, 'd', 3.4), (130.17, 'd', 8.2), (122.38, None, None), (115.46, 'd', 21.5), (65.26, None, None), (18.05, None, None)] | 11 | 9 | 9 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(F)cc1 | 11 | 11 | [0.40043165 0.23125001 0.59760972 0.29335939] | [0.14857395 0.30312501 0.84781045 0.41093753] | 19F NMR | 376 MHz | CDCl3 | -113.86 | null | [(-113.86, None, None)] | 1 | 1 | 1 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(Cl)cc1 | 11 | 11 | [0.3965654 0.46718751 0.59981898 0.52890627] | [0.14912627 0.53828129 0.84836274 0.62421879] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.27 (m, 4H), 7.07-6.98 (m, 1H), 5.88 (dd, J = 15.5, 1.8 Hz, 1H), 5.13 (s, 2H), 1.89 (dd, J = 7.0, 1.7 Hz, 3H) | null | [('m', [], '4H', 7.38, 7.27), ('m', [], '1H', 7.07, 6.98), ('dd', ['15.5Hz', '1.8Hz'], '1H', 5.88, 5.88), ('s', [], '2H', 5.13, 5.13), ('dd', ['7.0Hz', '1.7Hz'], '3H', 1.89, 1.89)] | 11 | 6 | 11 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(Cl)cc1 | 11 | 11 | [0.3965654 0.46718751 0.59981898 0.52890627] | [0.14912627 0.53828129 0.84836274 0.62421879] | 13C NMR | 101 MHz | CDCl3 | 166.1, 145.5, 134.7, 134.0, 129.5, 128.7, 122.3, 65.1, 18.0 | null | [(166.1, None, None), (145.5, None, None), (134.7, None, None), (134.0, None, None), (129.5, None, None), (128.7, None, None), (122.3, None, None), (65.1, None, None), (18.0, None, None)] | 11 | 9 | 9 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(Br)cc1 | 11 | 11 | [0.3965654 0.68046878 0.59926669 0.74296878] | [0.14857395 0.75156256 0.84781045 0.83671878] | 1H NMR | 400 MHz | CDCl3 | 7.51 (d, J = 7.9 Hz, 2H), 7.35-7.23 (m, 2H), 7.05 (dd, J = 15.1, 7.1 Hz, 1H), 5.91 (d, J = 15.8 Hz, 1H), 5.14 (s, 2H), 1.91 (d, J = 7.0 Hz, 3H) | null | [('d', ['7.9Hz'], '2H', 7.51, 7.51), ('m', [], '2H', 7.35, 7.23), ('dd', ['15.1Hz', '7.1Hz'], '1H', 7.05, 7.05), ('d', ['15.8Hz'], '1H', 5.91, 5.91), ('s', [], '2H', 5.14, 5.14), ('d', ['7.0Hz'], '3H', 1.91, 1.91)] | 11 | 6 | 11 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(Br)cc1 | 11 | 11 | [0.3965654 0.68046878 0.59926669 0.74296878] | [0.14857395 0.75156256 0.84781045 0.83671878] | 13C NMR | 101 MHz | CDCl3 | 166.16, 145.52, 135.24, 131.69, 129.87, 129.83, 122.29, 122.17, 65.14, 18.05 | null | [(166.16, None, None), (145.52, None, None), (135.24, None, None), (131.69, None, None), (129.87, None, None), (129.83, None, None), (122.29, None, None), (122.17, None, None), (65.14, None, None), (18.05, None, None)] | 11 | 9 | 10 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(-c2ccccc2)cc1 | 12 | 12 | [0.38165278 0.09116211 0.61473159 0.17363282] | [0.1474693 0.18251955 0.84836274 0.28945314] | 1H NMR | 400 MHz | CDCl3 | 7.56 (dd, J = 8.0, 2.2 Hz, 4H), 7.41 (t, J = 7.7 Hz, 4H), 7.32 (t, J = 7.4 Hz, 1H), 7.03 (m, 1H), 5.90 (dt, J = 15.5, 1.9 Hz, 1H), 5.20 (s, 2H), 1.85 (dd, J = 6.9, 1.7 Hz, 3H) | null | [('dd', ['8.0Hz', '2.2Hz'], '4H', 7.56, 7.56), ('t', ['7.7Hz'], '4H', 7.41, 7.41), ('t', ['7.4Hz'], '1H', 7.32, 7.32), ('m', [], '1H', 7.03, 7.03), ('dt', ['15.5Hz', '1.9Hz'], '1H', 5.9, 5.9), ('s', [], '2H', 5.2, 5.2), ('dd', ['6.9Hz', '1.7Hz'], '3H', 1.85, 1.85)] | 16 | 9 | 16 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(-c2ccccc2)cc1 | 12 | 12 | [0.38165278 0.09116211 0.61473159 0.17363282] | [0.1474693 0.18251955 0.84836274 0.28945314] | 13C NMR | 101 MHz | CDCl3 | 166.3, 145.3, 141.1, 140.7, 135.2, 128.8, 128.7, 127.4, 127.3, 127.1, 122.5, 65.7, 18.0 | null | [(166.3, None, None), (145.3, None, None), (141.1, None, None), (140.7, None, None), (135.2, None, None), (128.8, None, None), (128.7, None, None), (127.4, None, None), (127.3, None, None), (127.1, None, None), (122.5, None, None), (65.7, None, None), (18.0, None, None)] | 17 | 13 | 13 |
10.1002_ajoc.202400388 | CC=CC(=O)OCc1ccc(C#Cc2ccccc2)cc1 | 12 | 12 | [0.36121697 0.3464844 0.63516745 0.44648438] | [0.14802163 0.45546876 0.84946742 0.58671878] | 1H NMR | 400 MHz | CDCl3 | 7.57-7.47 (m, 4H), 7.37-7.27 (m, 5H), 7.03 (m, 1H), 5.89 (dt, J = 15.5, 1.8 Hz, 1H), 5.16 (s, 2H), 1.86 (dd, J = 6.9, 1.7 Hz, 3H) | null | [('m', [], '4H', 7.57, 7.47), ('m', [], '5H', 7.37, 7.27), ('m', [], '1H', 7.03, 7.03), ('dt', ['15.5Hz', '1.8Hz'], '1H', 5.89, 5.89), ('s', [], '2H', 5.16, 5.16), ('dd', ['6.9Hz', '1.7Hz'], '3H', 1.86, 1.86)] | 16 | 9 | 16 |
10.1002_ajoc.202400388 | CC=CC(=O)OCc1ccc(C#Cc2ccccc2)cc1 | 12 | 12 | [0.36121697 0.3464844 0.63516745 0.44648438] | [0.14802163 0.45546876 0.84946742 0.58671878] | 13C NMR | 101 MHz | CDCl3 | 166.2, 145.4, 136.3, 131.7, 131.6, 128.4, 128.3, 128.0, 123.1, 123.1, 122.4, 89.8, 89.1, 65.5, 18.0 | null | [(166.2, None, None), (145.4, None, None), (136.3, None, None), (131.7, None, None), (131.6, None, None), (128.4, None, None), (128.3, None, None), (128.0, None, None), (123.1, None, None), (123.1, None, None), (122.4, None, None), (89.8, None, None), (89.1, None, None), (65.5, None, None), (18.0, None, None)] | 19 | 15 | 15 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OC/C=C/c1ccccc1 | 12 | 12 | [0.39214686 0.64570317 0.60423754 0.70195315] | [0.14857395 0.71484382 0.84946742 0.82343754] | 1H NMR | 400 MHz | CDCl3 | 7.42 (d, J = 7.6 Hz, 2H), 7.35 (t, J = 7.4 Hz, 2H), 7.29 (d, J = 7.0 Hz, 1H), 7.17-6.96 (m, 1H), 6.69 (d, J = 16.0 Hz, 1H), 6.41-6.27 (m, 1H), 5.92 (dt, J = 15.6, 1.9 Hz, 1H), 4.82 (d, J = 6.4 Hz, 2H), 1.92 (dd, J = 6.8, 1.9 Hz, 3H) | null | [('d', ['7.6Hz'], '2H', 7.42, 7.42), ('t', ['7.4Hz'], '2H', 7.35, 7.35), ('d', ['7.0Hz'], '1H', 7.29, 7.29), ('m', [], '1H', 7.17, 6.96), ('d', ['16.0Hz'], '1H', 6.69, 6.69), ('m', [], '1H', 6.41, 6.27), ('dt', ['15.6Hz', '1.9Hz'], '1H', 5.92, 5.92), ('d', ['6.4Hz'], '2H', 4.82, 4.82), ('dd', ['6.8Hz', '1.9Hz'], '3H', ... | 14 | 9 | 14 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OC/C=C/c1ccccc1 | 12 | 12 | [0.39214686 0.64570317 0.60423754 0.70195315] | [0.14857395 0.71484382 0.84946742 0.82343754] | 13C NMR | 101 MHz | CDCl3 | 166.29, 145.10, 136.30, 133.99, 128.61, 128.03, 126.63, 123.44, 122.53, 64.77, 18.04 | null | [(166.29, None, None), (145.1, None, None), (136.3, None, None), (133.99, None, None), (128.61, None, None), (128.03, None, None), (126.63, None, None), (123.44, None, None), (122.53, None, None), (64.77, None, None), (18.04, None, None)] | 13 | 11 | 11 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1cccc2ccccc12 | 13 | 13 | [0.40319325 0.09155274 0.59319115 0.15332031] | [0.14857395 0.16396486 0.84891508 0.27187501] | 1H NMR | 400 MHz | CDCl3 | 8.05-7.99 (m, 1H), 7.91-7.81 (m, 2H), 7.57-7.47 (m, 3H), 7.44 (dd, J = 8.2, 7.0 Hz, 1H), 7.01 (dd, J = 15.5, 6.9 Hz, 1H), 5.88 (dd, J = 15.5, 1.7 Hz, 1H), 5.62 (s, 2H), 1.84 (dd, J = 6.9, 1.7 Hz, 3H) | null | [('m', [], '1H', 8.05, 7.99), ('m', [], '2H', 7.91, 7.81), ('m', [], '3H', 7.57, 7.47), ('dd', ['8.2Hz', '7.0Hz'], '1H', 7.44, 7.44), ('dd', ['15.5Hz', '6.9Hz'], '1H', 7.01, 7.01), ('dd', ['15.5Hz', '1.7Hz'], '1H', 5.88, 5.88), ('s', [], '2H', 5.62, 5.62), ('dd', ['6.9Hz', '1.7Hz'], '3H', 1.84, 1.84)] | 14 | 11 | 14 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1cccc2ccccc12 | 13 | 13 | [0.40319325 0.09155274 0.59319115 0.15332031] | [0.14857395 0.16396486 0.84891508 0.27187501] | 13C NMR | 101 MHz | CDCl3 | 166.4, 145.3, 133.7, 131.7, 129.2, 128.7, 127.4, 126.5, 125.9, 125.3, 123.6, 122.5, 64.3, 18.0 | null | [(166.4, None, None), (145.3, None, None), (133.7, None, None), (131.7, None, None), (129.2, None, None), (128.7, None, None), (127.4, None, None), (126.5, None, None), (125.9, None, None), (125.3, None, None), (123.6, None, None), (122.5, None, None), (64.3, None, None), (18.0, None, None)] | 15 | 15 | 14 |
10.1002_ajoc.202400388 | CC=CC(=O)OCc1ccc(Br)c2ccccc12 | 13 | 13 | [0.3965654 0.32578127 0.59981898 0.39218752] | [0.14802163 0.40000002 0.85057205 0.55468754] | 1H NMR | 400 MHz | CDCl3 | 8.35-8.24 (m, 1H), 8.07-7.92 (m, 1H), 7.76 (d, J = 7.6 Hz, 1H), 7.66-7.56 (m, 2H), 7.40 (d, J = 7.6 Hz, 1H), 7.02 (dq, J = 15.6, 6.9 Hz, 1H), 5.88 (dd, J = 15.5, 1.7 Hz, 1H), 5.58 (s, 2H), 1.86 (dd, J = 7.0, 1.7 Hz, 3H) | null | [('m', [], '1H', 8.35, 8.24), ('m', [], '1H', 8.07, 7.92), ('d', ['7.6Hz'], '1H', 7.76, 7.76), ('m', [], '2H', 7.66, 7.56), ('d', ['7.6Hz'], '1H', 7.4, 7.4), ('dq', ['15.6Hz', '6.9Hz'], '1H', 7.02, 7.02), ('dd', ['15.5Hz', '1.7Hz'], '1H', 5.88, 5.88), ('s', [], '2H', 5.58, 5.58), ('dd', ['7.0Hz', '1.7Hz'], '3H', 1.86, ... | 13 | 10 | 13 |
10.1002_ajoc.202400388 | CC=CC(=O)OCc1ccc(Br)c2ccccc12 | 13 | 13 | [0.3965654 0.32578127 0.59981898 0.39218752] | [0.14802163 0.40000002 0.85057205 0.55468754] | 13C NMR | 101 MHz | CDCl3 | 166.24, 145.60, 132.79, 132.12, 131.80, 129.41, 127.99, 127.62, 127.37, 127.34, 124.05, 123.99, 122.30, 63.80, 18.05 | null | [(166.24, None, None), (145.6, None, None), (132.79, None, None), (132.12, None, None), (131.8, None, None), (129.41, None, None), (127.99, None, None), (127.62, None, None), (127.37, None, None), (127.34, None, None), (124.05, None, None), (123.99, None, None), (122.3, None, None), (63.8, None, None), (18.05, None, No... | 15 | 15 | 15 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(Br)s1 | 14 | 14 | [0.3965654 0.09736329 0.59981898 0.14892579] | [0.14857395 0.16347658 0.84781045 0.29355471] | 1H NMR | 400 MHz | CDCl3 | 7.20 (d, J = 2.1 Hz, 1H), 7.02 (s, 2H), 5.92-5.81 (m, 1H), 5.25 (d, J = 2.2 Hz, 2H), 1.94-1.83 (m, 3H) | null | [('d', ['2.1Hz'], '1H', 7.2, 7.2), ('s', [], '2H', 7.02, 7.02), ('m', [], '1H', 5.92, 5.81), ('d', ['2.2Hz'], '2H', 5.25, 5.25), ('m', [], '3H', 1.94, 1.83)] | 9 | 6 | 9 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1ccc(Br)s1 | 14 | 14 | [0.3965654 0.09736329 0.59981898 0.14892579] | [0.14857395 0.16347658 0.84781045 0.29355471] | 13C NMR | 101 MHz | CDCl3 | 165.90, 145.99, 139.64, 130.38, 123.83, 122.02, 109.37, 59.70, 18.10 | null | [(165.9, None, None), (145.99, None, None), (139.64, None, None), (130.38, None, None), (123.83, None, None), (122.02, None, None), (109.37, None, None), (59.7, None, None), (18.1, None, None)] | 9 | 9 | 9 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1cc(Br)cs1 | 14 | 14 | [0.41037338 0.35625003 0.58601099 0.42734377] | [0.14857395 0.44140629 0.84891508 0.52734379] | 1H NMR | 400 MHz | CDCl3 | 7.03 (dq, J = 15.4, 6.9 Hz, 1H), 6.93 (d, J = 3.7 Hz, 1H), 6.85 (d, J = 3.7 Hz, 1H), 5.85 (dd, J = 15.5, 1.7 Hz, 1H), 5.21 (s, 2H), 1.89 (dd, J = 6.9, 1.8 Hz, 3H) | null | [('dq', ['15.4Hz', '6.9Hz'], '1H', 7.03, 7.03), ('d', ['3.7Hz'], '1H', 6.93, 6.93), ('d', ['3.7Hz'], '1H', 6.85, 6.85), ('dd', ['15.5Hz', '1.7Hz'], '1H', 5.85, 5.85), ('s', [], '2H', 5.21, 5.21), ('dd', ['6.9Hz', '1.8Hz'], '3H', 1.89, 1.89)] | 9 | 6 | 9 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1cc(Br)cs1 | 14 | 14 | [0.41037338 0.35625003 0.58601099 0.42734377] | [0.14857395 0.44140629 0.84891508 0.52734379] | 13C NMR | 101 MHz | CDCl3 | 166.04, 145.93, 139.93, 129.48, 128.46, 122.06, 113.63, 60.21, 18.10 | null | [(166.04, None, None), (145.93, None, None), (139.93, None, None), (129.48, None, None), (128.46, None, None), (122.06, None, None), (113.63, None, None), (60.21, None, None), (18.1, None, None)] | 9 | 9 | 9 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1cc(-c2ccccc2)cs1 | 14 | 14 | [0.39822237 0.58359377 0.59760972 0.68203126] | [0.14857395 0.69140632 0.84781045 0.84531256] | 1H NMR | 400 MHz | CDCl3 | 7.55 (d, J = 7.5 Hz, 2H), 7.44-7.33 (m, 4H), 7.32-7.22 (m, 1H), 7.04 (dq, J = 15.8, 6.9 Hz, 1H), 5.88 (dt, J = 15.7, 1.7 Hz, 1H), 5.32 (s, 2H), 1.87 (dd, J = 6.9, 1.7 Hz, 3H) | null | [('d', ['7.5Hz'], '2H', 7.55, 7.55), ('m', [], '4H', 7.44, 7.33), ('m', [], '1H', 7.32, 7.22), ('dq', ['15.8Hz', '6.9Hz'], '1H', 7.04, 7.04), ('dt', ['15.7Hz', '1.7Hz'], '1H', 5.88, 5.88), ('s', [], '2H', 5.32, 5.32), ('dd', ['6.9Hz', '1.7Hz'], '3H', 1.87, 1.87)] | 14 | 9 | 14 |
10.1002_ajoc.202400388 | C/C=C/C(=O)OCc1cc(-c2ccccc2)cs1 | 14 | 14 | [0.39822237 0.58359377 0.59760972 0.68203126] | [0.14857395 0.69140632 0.84781045 0.84531256] | 13C NMR | 101 MHz | CDCl3 | 166.16, 145.78, 142.04, 139.02, 135.60, 128.86, 127.41, 127.30, 126.35, 122.25, 121.51, 60.45, 18.15 | null | [(166.16, None, None), (145.78, None, None), (142.04, None, None), (139.02, None, None), (135.6, None, None), (128.86, None, None), (127.41, None, None), (127.3, None, None), (126.35, None, None), (122.25, None, None), (121.51, None, None), (60.45, None, None), (18.15, None, None)] | 15 | 13 | 13 |
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