Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_c7qo00771j | O=C(Cc1cc(Cl)ccc1Br)c1cccn1S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.07765085 0.15898438 0.25372847 0.21347656] | [0.075097 0.22695313 0.91772952 0.36835937] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 8.4 Hz, 2H), 7.83 (dd, J = 3.1, 1.8 Hz, 1H), 7.42 (d, J = 8.3 Hz, 1H), 7.28 (d, J = 8.3 Hz, 2H), 7.18 (dd, J = 3.7, 1.6 Hz, 1H), 7.10-7.06 (m, 2H), 6.36 (t, J = 3.5 Hz, 1H), 4.11 (s, 2H), 2.40 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.85, 7.85), ('dd', ['3.1Hz', '1.8Hz'], '1H', 7.83, 7.83), ('d', ['8.3Hz'], '1H', 7.42, 7.42), ('d', ['8.3Hz'], '2H', 7.28, 7.28), ('dd', ['3.7Hz', '1.6Hz'], '1H', 7.18, 7.18), ('m', [], '2H', 7.1, 7.06), ('t', ['3.5Hz'], '1H', 6.36, 6.36), ('s', [], '2H', 4.11, 4.11), ('s', [], '3H', 2.4, 2.4)] | 15 | 10 | 15 |
10.1039_c7qo00771j | O=C(Cc1cc(C(F)(F)F)ccc1Br)c1cccn1S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.07758183 0.40078125 0.2664287 0.46484375] | [0.07399263 0.47890625 0.91220769 0.64453125] | 1H NMR | 400 MHz | CDCl3 | 7.86 (m, 1H), 7.85-7.84 (m, 2H), 7.64 (d, J = 8.2 Hz, 1H), 7.38-7.35 (m, 2H), 7.28 (d, J = 8.1 Hz, 2H), 7.21 (dd, J = 3.8, 1.7 Hz, 1H), 6.37 (t, J = 3.6 Hz, 1H), 4.21 (s, 2H), 2.40 (s, 3H) | null | [('m', [], '1H', 7.86, 7.86), ('m', [], '2H', 7.85, 7.84), ('d', ['8.2Hz'], '1H', 7.64, 7.64), ('m', [], '2H', 7.38, 7.35), ('d', ['8.1Hz'], '2H', 7.28, 7.28), ('dd', ['3.8Hz', '1.7Hz'], '1H', 7.21, 7.21), ('t', ['3.6Hz'], '1H', 6.37, 6.37), ('s', [], '2H', 4.21, 4.21), ('s', [], '3H', 2.4, 2.4)] | 15 | 10 | 15 |
10.1039_c7qo00771j | O=C(Cc1cc(C(F)(F)F)ccc1Br)c1cccn1S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.07758183 0.40078125 0.2664287 0.46484375] | [0.07399263 0.47890625 0.91220769 0.64453125] | 13C NMR | 100 MHz | CDCl3 | 183.5, 145.1, 135.8, 135.6, 133.4, 132.5, 130.9, 129.5, 129.1 (q, JF-C = 1.5 Hz), 128.6 (q, JF-C = 3.8 Hz), 128.5, 126.5 (q, JF-C = 270.8 Hz), 125.6 (q, JF-C = 3.8 Hz), 124.2, 110.6, 46.2, 21.8 | null | [(183.5, None, None), (145.1, None, None), (135.8, None, None), (135.6, None, None), (133.4, None, None), (132.5, None, None), (130.9, None, None), (129.5, None, None), (129.1, 'q', 1.5), (128.6, 'q', 3.8), (128.5, None, None), (126.5, 'q', 270.8), (125.6, 'q', 3.8), (124.2, None, None), (110.6, None, None), (46.2, Non... | 20 | 18 | 17 |
10.1039_c7qo00771j | O=C(Cc1ccc(F)cc1Br)c1cccn1S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.07792694 0.67890625 0.25290019 0.73359375] | [0.07454482 0.74765625 0.91552079 0.93671875] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 8.4 Hz, 2H), 7.81 (dd, J = 3.1, 1.7 Hz, 1H), 7.29-7.25 (m, 3H), 7.17 (dd, J = 3.8, 1.7 Hz, 1H), 7.13 (dd, J = 8.5, 6.0 Hz, 1H), 6.94 (td, J = 8.3, 2.6 Hz, 1H), 6.35 (t, J = 3.5 Hz, 1H), 4.11 (s, 2H), 2.40 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.86, 7.86), ('dd', ['3.1Hz', '1.7Hz'], '1H', 7.81, 7.81), ('m', [], '3H', 7.29, 7.25), ('dd', ['3.8Hz', '1.7Hz'], '1H', 7.17, 7.17), ('dd', ['8.5Hz', '6.0Hz'], '1H', 7.13, 7.13), ('td', ['8.3Hz', '2.6Hz'], '1H', 6.94, 6.94), ('t', ['3.5Hz'], '1H', 6.35, 6.35), ('s', [], '2H', 4.11, 4.11), ('s',... | 15 | 10 | 15 |
10.1039_c7qo00771j | O=C(Cc1ccc(F)cc1Br)c1cccn1S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.07792694 0.67890625 0.25290019 0.73359375] | [0.07454482 0.74765625 0.91552079 0.93671875] | 13C NMR | 100 MHz | CDCl3 | 184.5, 161.5 (d, JF-C = 248.5 Hz), 145.0, 135.7, 132.7, 132.4 (d, JF-C = 8.4 Hz), 130.7, 130.6 (d, JF-C = 3.6 Hz), 129.5, 128.5, 124.9 (d, JF-C = 9.5 Hz), 124.0, 120.0 (d, JF-C = 24.3 Hz), 114.8 (d, JF-C = 20.9 Hz), 110.8, 45.5, 21.8 | null | [(184.5, None, None), (161.5, 'd', 248.5), (145.0, None, None), (135.7, None, None), (132.7, None, None), (132.4, 'd', 8.4), (130.7, None, None), (130.6, 'd', 3.6), (129.5, None, None), (128.5, None, None), (124.9, 'd', 9.5), (124.0, None, None), (120.0, 'd', 24.3), (114.8, 'd', 20.9), (110.8, None, None), (45.5, None,... | 19 | 17 | 17 |
10.1039_c7qo00771j | COc1cc(Br)c(CC(=O)c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1OC | 3 | 3 | [0.0759943 0.08535156 0.26587651 0.13984375] | [0.075097 0.15244141 0.91772952 0.29375 ] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 8.4 Hz, 2H), 7.78 (dd, J = 3.2, 1.7 Hz, 1H), 7.29 (d, J = 8.1 Hz, 2H), 7.16 (dd, J = 3.8, 1.7 Hz, 1H), 6.98 (s, 1H), 6.71 (s, 1H), 6.32 (t, J = 3.6 Hz, 1H), 4.06 (s, 2H), 3.83 (s, 3H), 3.79 (s, 3H), 2.40 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.9, 7.9), ('dd', ['3.2Hz', '1.7Hz'], '1H', 7.78, 7.78), ('d', ['8.1Hz'], '2H', 7.29, 7.29), ('dd', ['3.8Hz', '1.7Hz'], '1H', 7.16, 7.16), ('s', [], '1H', 6.98, 6.98), ('s', [], '1H', 6.71, 6.71), ('t', ['3.6Hz'], '1H', 6.32, 6.32), ('s', [], '2H', 4.06, 4.06), ('s', [], '3H', 3.83, 3.83), ('s',... | 20 | 11 | 20 |
10.1039_c7qo00771j | O=C(Cc1ccc2ccccc2c1Br)c1cccn1S(=O)(=O)c1ccc(C)cc1 | 3 | 3 | [0.07647746 0.3265625 0.26670479 0.38515625] | [0.07564918 0.39628906 0.91772952 0.53671875] | 1H NMR | 400 MHz | CDCl3 | 8.25 (d, J = 8.6 Hz, 1H), 7.86 (d, J = 8.4 Hz, 2H), 7.77-7.80 (m, 2H), 7.70 (d, J = 8.4 Hz, 1H), 7.56 (m, 1H), 7.48 (m, 1H), 7.25-7.21 (m, 4H), 6.32 (t, J = 3.6 Hz, 1H), 4.39 (s, 2H), 2.37 (s, 3H) | null | [('d', ['8.6Hz'], '1H', 8.25, 8.25), ('d', ['8.4Hz'], '2H', 7.86, 7.86), ('m', [], '2H', 7.8, 7.77), ('d', ['8.4Hz'], '1H', 7.7, 7.7), ('m', [], '1H', 7.56, 7.56), ('m', [], '1H', 7.48, 7.48), ('m', [], '4H', 7.25, 7.21), ('t', ['3.6Hz'], '1H', 6.32, 6.32), ('s', [], '2H', 4.39, 4.39), ('s', [], '3H', 2.37, 2.37)] | 18 | 13 | 18 |
10.1039_c7qo00771j | O=C(Cc1ccc2ccccc2c1Br)c1cccn1S(=O)(=O)c1ccc(C)cc1 | 3 | 3 | [0.07647746 0.3265625 0.26670479 0.38515625] | [0.07564918 0.39628906 0.91772952 0.53671875] | 13C NMR | 100 MHz | CDCl3 | 185.0, 144.9, 135.8, 133.7, 133.0, 132.9, 132.6, 130.6, 129.5, 128.5, 128.4, 128.2, 127.8, 127.6, 127.5, 126.5, 124.9, 124.2, 110.6, 47.7, 21.8 | null | [(185.0, None, None), (144.9, None, None), (135.8, None, None), (133.7, None, None), (133.0, None, None), (132.9, None, None), (132.6, None, None), (130.6, None, None), (129.5, None, None), (128.5, None, None), (128.4, None, None), (128.2, None, None), (127.8, None, None), (127.6, None, None), (127.5, None, None), (126... | 23 | 21 | 21 |
10.1039_c7qo00771j | CCc1ccc(C(=O)Cc2ccccc2Br)n1S(=O)(=O)c1ccc(C)cc1 | 3 | 3 | [0.07696062 0.57109375 0.26587651 0.62578125] | [0.07454482 0.640625 0.91662516 0.8046875 ] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 8.4 Hz, 2H), 7.54 (dd, J = 8.0, 1.1 Hz, 1H), 7.34-7.25 (m, 4H), 7.12 (td, J = 7.8, 1.8 Hz, 1H), 6.96 (d, J = 3.7 Hz, 1H), 6.05 (dt, J = 3.7, 1.0 Hz, 1H), 4.26 (s, 2H), 2.91 (q, J = 7.3 Hz, 2H), 2.40 (s, 3H), 1.23 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.96, 7.96), ('dd', ['8.0Hz', '1.1Hz'], '1H', 7.54, 7.54), ('m', [], '4H', 7.34, 7.25), ('td', ['7.8Hz', '1.8Hz'], '1H', 7.12, 7.12), ('d', ['3.7Hz'], '1H', 6.96, 6.96), ('dt', ['3.7Hz', '1.0Hz'], '1H', 6.05, 6.05), ('s', [], '2H', 4.26, 4.26), ('q', ['7.3Hz'], '2H', 2.91, 2.91), ('s', [], '3H',... | 20 | 12 | 20 |
10.1039_c7qo00771j | CCc1ccc(C(=O)Cc2ccccc2Br)n1S(=O)(=O)c1ccc(C)cc1 | 3 | 3 | [0.07696062 0.57109375 0.26587651 0.62578125] | [0.07454482 0.640625 0.91662516 0.8046875 ] | 13C NMR | 100 MHz | CDCl3 | 187.7, 147.0, 144.9, 136.6, 135.9, 134.9, 132.8, 132.1, 129.7, 128.8, 127.9, 127.7, 125.1, 121.6, 110.5, 48.1, 22.2, 21.8, 13.1 | null | [(187.7, None, None), (147.0, None, None), (144.9, None, None), (136.6, None, None), (135.9, None, None), (134.9, None, None), (132.8, None, None), (132.1, None, None), (129.7, None, None), (128.8, None, None), (127.9, None, None), (127.7, None, None), (125.1, None, None), (121.6, None, None), (110.5, None, None), (48.... | 21 | 19 | 19 |
10.1039_c7qo00771j | O=C(Cc1cccc(Br)c1)c1cccn1S(=O)(=O)c1ccc(C)cc1 | 3 | 3 | [0.07654648 0.840625 0.2183887 0.9125 ] | [0.07399263 0.925 0.91331205 0.9671875 ] | 13C NMR | 100 MHz | CDCl3 | 185.1, 145.0, 136.8, 135.7, 132.8, 132.3, 130.9, 130.2, 130.2, 129.5, 128.5, 128.0, 124.4, 122.7, 110.6, 45.8, 21.9 | null | [(185.1, None, None), (145.0, None, None), (136.8, None, None), (135.7, None, None), (132.8, None, None), (132.3, None, None), (130.9, None, None), (130.2, None, None), (130.2, None, None), (129.5, None, None), (128.5, None, None), (128.0, None, None), (124.4, None, None), (122.7, None, None), (110.6, None, None), (45.... | 19 | 17 | 17 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccccc1Br | 4 | 4 | [0.44561235 0.23828125 0.59249325 0.29453125] | [0.07399263 0.328125 0.91717734 0.59296875] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 8.4 Hz, 2H), 7.75 (dd, J = 3.1, 1.7 Hz, 1H), 7.55 (dd, J = 7.9, 1.2 Hz, 1H), 7.35 (d, J = 8.1 Hz, 2H), 7.14 (td, J = 7.5, 1.2 Hz, 1H), 7.07-7.06 (m, 2H), 6.93 (dd, J = 7.7, 1.7 Hz, 1H), 6.26 (t, J = 3.5 Hz, 1H), 4.78 (q, J = 6.8 Hz, 1H), 2.47 (s, 3H), 1.34 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.92, 7.92), ('dd', ['3.1Hz', '1.7Hz'], '1H', 7.75, 7.75), ('dd', ['7.9Hz', '1.2Hz'], '1H', 7.55, 7.55), ('d', ['8.1Hz'], '2H', 7.35, 7.35), ('td', ['7.5Hz', '1.2Hz'], '1H', 7.14, 7.14), ('m', [], '2H', 7.07, 7.06), ('dd', ['7.7Hz', '1.7Hz'], '1H', 6.93, 6.93), ('t', ['3.5Hz'], '1H', 6.26, 6.26)... | 18 | 12 | 18 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccccc1Br | 4 | 4 | [0.44561235 0.23828125 0.59249325 0.29453125] | [0.07399263 0.328125 0.91717734 0.59296875] | 13C NMR | 100 MHz | CDCl3 | 188.3, 144.8, 141.4, 136.1, 133.1, 132.9, 130.3, 129.5, 128.6, 128.5, 128.4, 128.2, 123.7, 123.6, 110.6, 47.8, 21.9, 17.7 | null | [(188.3, None, None), (144.8, None, None), (141.4, None, None), (136.1, None, None), (133.1, None, None), (132.9, None, None), (130.3, None, None), (129.5, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (128.2, None, None), (123.7, None, None), (123.6, None, None), (110.6, None, None), (47.... | 20 | 18 | 18 |
10.1039_c7qo00771j | CCC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccccc1Br | 4 | 4 | [0.07640844 0.7 0.2183887 0.7640625 ] | [0.075097 0.77773437 0.91441642 0.965625 ] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 8.3 Hz, 2H), 7.73 (dd, J = 3.1, 1.7 Hz, 1H), 7.52 (dd, J = 7.9, 1.0 Hz, 1H), 7.30 (d, J = 8.1 Hz, 2H), 7.17 (dd, J = 3.8, 1.6 Hz, 1H), 7.10 (t, J = 7.0 Hz, 1H), 7.02 (td, J = 7.7, 1.6 Hz, 1H), 6.96 (dd, J = 7.7, 1.6 Hz, 1H), 6.25 (t, J = 3.5 Hz, 1H), 4.62 (t, J = 7.2 Hz, 1H), 2.43 (s, 3H), 1.98 (m, 1H), 1.... | null | [('d', ['8.3Hz'], '2H', 7.86, 7.86), ('dd', ['3.1Hz', '1.7Hz'], '1H', 7.73, 7.73), ('dd', ['7.9Hz', '1.0Hz'], '1H', 7.52, 7.52), ('d', ['8.1Hz'], '2H', 7.3, 7.3), ('dd', ['3.8Hz', '1.6Hz'], '1H', 7.17, 7.17), ('t', ['7.0Hz'], '1H', 7.1, 7.1), ('td', ['7.7Hz', '1.6Hz'], '1H', 7.02, 7.02), ('dd', ['7.7Hz', '1.6Hz'], '1H'... | 20 | 13 | 20 |
10.1039_c7qo00771j | CCC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccccc1Br | 4 | 4 | [0.07640844 0.7 0.2183887 0.7640625 ] | [0.075097 0.77773437 0.91441642 0.965625 ] | 13C NMR | 100 MHz | CDCl3 | 187.7, 144.7, 139.6, 136.0, 133.5, 133.0, 130.5, 129.4, 128.7, 128.5, 128.4, 128.0, 124.6, 123.7, 110.5, 54.2, 26.7, 21.8, 12.0 | null | [(187.7, None, None), (144.7, None, None), (139.6, None, None), (136.0, None, None), (133.5, None, None), (133.0, None, None), (130.5, None, None), (129.4, None, None), (128.7, None, None), (128.5, None, None), (128.4, None, None), (128.0, None, None), (124.6, None, None), (123.7, None, None), (110.5, None, None), (54.... | 21 | 19 | 19 |
10.1039_c7qo00771j | O=C(c1cccn1S(=O)(=O)c1ccc(C)cc1)C(Cc1ccccc1)c1ccccc1Br | 5 | 5 | [0.07640844 0.10957031 0.21894089 0.19804688] | [0.07399263 0.21054687 0.91662516 0.37617187] | 13C NMR | 100 MHz | CDCl3 | 186.4, 144.7, 139.2, 139.1, 136.0, 133.2, 133.1, 130.7, 129.4, 129.3, 128.8, 128.7, 128.4, 128.2, 128.1, 126.2, 124.5, 124.1, 110.5, 54.8, 39.0, 21.9 | null | [(186.4, None, None), (144.7, None, None), (139.2, None, None), (139.1, None, None), (136.0, None, None), (133.2, None, None), (133.1, None, None), (130.7, None, None), (129.4, None, None), (129.3, None, None), (128.8, None, None), (128.7, None, None), (128.4, None, None), (128.2, None, None), (128.1, None, None), (126... | 26 | 22 | 22 |
10.1039_c7qo00771j | O=C(c1cccn1S(=O)(=O)c1ccc(C)cc1)C(Cc1ccccc1Br)c1ccccc1Br | 5 | 5 | [0.07640844 0.409375 0.21894089 0.5078125 ] | [0.075097 0.5203125 0.91331205 0.7109375 ] | 13C NMR | 100 MHz | CDCl3 | 186.9, 144.8, 138.3, 137.7, 136.0, 133.0, 133.0, 132.7, 131.7, 130.78, 129.5, 129.4, 128.8, 128.4, 128.1, 128.0, 127.0, 125.4, 125.2, 124.1, 110.7, 51.7, 39.9, 21.9 | null | [(186.9, None, None), (144.8, None, None), (138.3, None, None), (137.7, None, None), (136.0, None, None), (133.0, None, None), (133.0, None, None), (132.7, None, None), (131.7, None, None), (130.78, None, None), (129.5, None, None), (129.4, None, None), (128.8, None, None), (128.4, None, None), (128.1, None, None), (12... | 26 | 24 | 24 |
10.1039_c7qo00771j | C(CCC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccccc1Br)N=[N+]=[N-] | 5 | 5 | [0.07675355 0.74375 0.2183887 0.83359375] | [0.07399263 0.8484375 0.91331205 0.9640625 ] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 8.4 Hz, 2H), 7.74 (dd, J = 3.2, 1.7 Hz, 1H), 7.54 (dd, J = 7.9, 1.3 Hz, 1H), 7.32 (d, J = 8.1 Hz, 2H), 7.14-7.10 (m, 2H), 7.04 (td, J = 7.7, 1.8 Hz, 1H), 6.96 (dd, J = 7.7, 1.7 Hz, 1H), 6.26 (t, J = 3.6 Hz, 1H), 4.71 (t, J = 6.8 Hz, 1H), 3.20 (td, J = 6.9, 2.3 Hz, 2H), 2.45 (s, 3H), 2.02 (m, 1H), 1.67 (m, ... | null | [('d', ['8.4Hz'], '2H', 7.86, 7.86), ('dd', ['3.2Hz', '1.7Hz'], '1H', 7.74, 7.74), ('dd', ['7.9Hz', '1.3Hz'], '1H', 7.54, 7.54), ('d', ['8.1Hz'], '2H', 7.32, 7.32), ('m', [], '2H', 7.14, 7.1), ('td', ['7.7Hz', '1.8Hz'], '1H', 7.04, 7.04), ('dd', ['7.7Hz', '1.7Hz'], '1H', 6.96, 6.96), ('t', ['3.6Hz'], '1H', 6.26, 6.26),... | 21 | 14 | 21 |
10.1039_c7qo00771j | C(CCC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccccc1Br)N=[N+]=[N-] | 5 | 5 | [0.07675355 0.74375 0.2183887 0.83359375] | [0.07399263 0.8484375 0.91331205 0.9640625 ] | 13C NMR | 100 MHz | CDCl3 | 187.1, 144.9, 139.2, 135.9, 133.2, 133.1, 130.7, 129.5, 128.8, 128.7, 128.4, 128.3, 124.4, 123.8, 110.6, 52.2, 51.4, 30.5, 26.6, 21.9 | null | [(187.1, None, None), (144.9, None, None), (139.2, None, None), (135.9, None, None), (133.2, None, None), (133.1, None, None), (130.7, None, None), (129.5, None, None), (128.8, None, None), (128.7, None, None), (128.4, None, None), (128.3, None, None), (124.4, None, None), (123.8, None, None), (110.6, None, None), (52.... | 22 | 20 | 20 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1cc(F)ccc1Br | 7 | 7 | [0.07758183 0.08515625 0.25372847 0.14003906] | [0.07399263 0.15371094 0.91441642 0.34355469] | 1H NMR | 400 MHz | CDCl3 | 7.84 (d, J = 8.4 Hz, 2H), 7.78 (dd, J = 3.2, 1.7 Hz, 1H), 7.47 (dd, J = 8.8, 5.4 Hz, 1H), 7.32 (d, J = 8.1 Hz, 2H), 7.08 (dd, J = 3.8, 1.7 Hz, 1H), 6.76 (m, 1H), 6.48 (dd, J = 9.6, 3.0 Hz, 1H), 6.27 (t, J = 3.6 Hz, 1H), 4.73 (q, J = 7.6, 6.8 Hz, 1H), 2.44 (s, 3H), 1.30 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.84, 7.84), ('dd', ['3.2Hz', '1.7Hz'], '1H', 7.78, 7.78), ('dd', ['8.8Hz', '5.4Hz'], '1H', 7.47, 7.47), ('d', ['8.1Hz'], '2H', 7.32, 7.32), ('dd', ['3.8Hz', '1.7Hz'], '1H', 7.08, 7.08), ('m', [], '1H', 6.76, 6.76), ('dd', ['9.6Hz', '3.0Hz'], '1H', 6.48, 6.48), ('t', ['3.6Hz'], '1H', 6.27, 6.27)... | 17 | 11 | 17 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1cc(F)ccc1Br | 7 | 7 | [0.07758183 0.08515625 0.25372847 0.14003906] | [0.07399263 0.15371094 0.91441642 0.34355469] | 13C NMR | 100 MHz | CDCl3 | 187.4, 162.2 (d, JF-C = 246.3 Hz), 145.2, 143.2 (d, JF-C = 7.6 Hz), 135.6, 134.2 (d, JF-C = 8.1 Hz), 132.5, 130.8, 129.5, 128.3, 123.9, 117.7 (d, JF-C = 3.2 Hz), 115.9 (d, JF-C = 22.4 Hz), 115.4 (d, JF-C = 23.3 Hz), 110.6, 47.6 (d, JF-C = 1.7 Hz), 21.8, 17.7 | null | [(187.4, None, None), (162.2, 'd', 246.3), (145.2, None, None), (143.2, 'd', 7.6), (135.6, None, None), (134.2, 'd', 8.1), (132.5, None, None), (130.8, None, None), (129.5, None, None), (128.3, None, None), (123.9, None, None), (117.7, 'd', 3.2), (115.9, 'd', 22.4), (115.4, 'd', 23.3), (110.6, None, None), (47.6, 'd', ... | 20 | 18 | 18 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1cc(Cl)ccc1Br | 7 | 7 | [0.0784101 0.37792969 0.25372847 0.4328125 ] | [0.07399263 0.44648437 0.91662516 0.61132812] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 8.4 Hz, 2H), 7.78 (dd, J = 3.2, 1.7 Hz, 1H), 7.45 (d, J = 8.5 Hz, 1H), 7.33 (d, J = 8.1 Hz, 2H), 7.06 (dd, J = 3.8, 1.7 Hz, 1H), 7.02 (dd, J = 8.5, 2.5 Hz, 1H), 6.85 (d, J = 2.5 Hz, 1H), 6.27 (t, J = 3.6 Hz, 1H), 4.72 (q, J = 6.8 Hz, 1H), 2.44 (s, 3H), 1.31 (d, J = 6.9 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.86, 7.86), ('dd', ['3.2Hz', '1.7Hz'], '1H', 7.78, 7.78), ('d', ['8.5Hz'], '1H', 7.45, 7.45), ('d', ['8.1Hz'], '2H', 7.33, 7.33), ('dd', ['3.8Hz', '1.7Hz'], '1H', 7.06, 7.06), ('dd', ['8.5Hz', '2.5Hz'], '1H', 7.02, 7.02), ('d', ['2.5Hz'], '1H', 6.85, 6.85), ('t', ['3.6Hz'], '1H', 6.27, 6.27), (... | 17 | 11 | 17 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1cc(Cl)ccc1Br | 7 | 7 | [0.0784101 0.37792969 0.25372847 0.4328125 ] | [0.07399263 0.44648437 0.91662516 0.61132812] | 13C NMR | 100 MHz | CDCl3 | 187.4, 145.0, 143.0, 135.8, 134.1, 134.1, 132.5, 130.8, 129.6, 128.8, 128.5, 128.3, 123.9, 121.5, 110.6, 47.6, 21 | null | [(187.4, None, None), (145.0, None, None), (143.0, None, None), (135.8, None, None), (134.1, None, None), (134.1, None, None), (132.5, None, None), (130.8, None, None), (129.6, None, None), (128.8, None, None), (128.5, None, None), (128.3, None, None), (123.9, None, None), (121.5, None, None), (110.6, None, None), (47.... | 20 | 18 | 17 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1cc(C(F)(F)F)ccc1Br | 7 | 7 | [0.07730574 0.6453125 0.26615261 0.7078125 ] | [0.07399263 0.72265625 0.91552079 0.88828125] | 1H NMR | 400 MHz | CDCl3 | 7.87 (d, J = 8.3 Hz, 2H), 7.78 (dd, J = 3.0, 1.7 Hz, 1H), 7.65 (d, J = 8.3 Hz, 1H), 7.32-7.27 (m, 3H), 7.24 (m, 1H), 7.08 (dd, J = 3.8, 1.6 Hz, 1H), 6.27 (t, J = 3.5 Hz, 1H), 4.83 (q, J = 6.9 Hz, 1H), 2.43 (s, 3H), 1.36 (d, J = 6.9 Hz, 3H) | null | [('d', ['8.3Hz'], '2H', 7.87, 7.87), ('dd', ['3.0Hz', '1.7Hz'], '1H', 7.78, 7.78), ('d', ['8.3Hz'], '1H', 7.65, 7.65), ('m', [], '3H', 7.32, 7.27), ('m', [], '1H', 7.24, 7.24), ('dd', ['3.8Hz', '1.6Hz'], '1H', 7.08, 7.08), ('t', ['3.5Hz'], '1H', 6.27, 6.27), ('q', ['6.9Hz'], '1H', 4.83, 4.83), ('s', [], '3H', 2.43, 2.4... | 17 | 11 | 17 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1cc(C(F)(F)F)ccc1Br | 7 | 7 | [0.07730574 0.6453125 0.26615261 0.7078125 ] | [0.07399263 0.72265625 0.91552079 0.88828125] | 13C NMR | 100 MHz | CDCl3 | 187.4, 145.1, 142.2, 135.8, 133.7, 132.5, 130.9, 130.6 (q, JF-C = 32.7 Hz), 129.5, 128.3, 125.4 (q, JF-C = 3.8 Hz), 125.3 (q, JF-C = 3.6 Hz), 123.8, 123.6 (q, JF-C = 270.9 Hz), 110.6, 47.5, 21 | null | [(187.4, None, None), (145.1, None, None), (142.2, None, None), (135.8, None, None), (133.7, None, None), (132.5, None, None), (130.9, None, None), (130.6, 'q', 32.7), (129.5, None, None), (128.3, None, None), (125.4, 'q', 3.8), (125.3, 'q', 3.6), (123.8, None, None), (123.6, 'q', 270.9), (110.6, None, None), (47.5, No... | 21 | 19 | 17 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1Br | 7 | 8 | [0.07785792 0.92265625 0.25290019 0.97734375] | [0.07454482 0.08491211 0.91441642 0.27441406] | 1H NMR | 400 MHz | CDCl3 | 7.89 (d, J = 8.4 Hz, 2H), 7.73 (dd, J = 3.2, 1.7 Hz, 1H), 7.33 (d, J = 8.1 Hz, 2H), 7.27 (m, 1H), 7.03 (dd, J = 3.8, 1.7 Hz, 1H), 6.94 (dd, J = 8.7, 6.0 Hz, 1H), 6.86 (td, J = 8.3, 2.6 Hz, 1H), 6.25 (t, J = 3.6 Hz, 1H), 4.72 (q, J = 6.8 Hz, 1H), 2.45 (s, 3H), 1.30 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.89, 7.89), ('dd', ['3.2Hz', '1.7Hz'], '1H', 7.73, 7.73), ('d', ['8.1Hz'], '2H', 7.33, 7.33), ('m', [], '1H', 7.27, 7.27), ('dd', ['3.8Hz', '1.7Hz'], '1H', 7.03, 7.03), ('dd', ['8.7Hz', '6.0Hz'], '1H', 6.94, 6.94), ('td', ['8.3Hz', '2.6Hz'], '1H', 6.86, 6.86), ('t', ['3.6Hz'], '1H', 6.25, 6.25)... | 17 | 11 | 17 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1Br | 7 | 8 | [0.07785792 0.92265625 0.25290019 0.97734375] | [0.07454482 0.08491211 0.91441642 0.27441406] | 13C NMR | 100 MHz | CDCl3 | 188.2, 161.2 (d, JF-C = 248.8 Hz), 144.9, 137.2 (d, JF-C = 3.6 Hz), 136.0, 132.8, 130.4, 129.5 (d, JF-C = 8.4 Hz), 129.5, 128.4, 123.6 (d, JF-C = 9.3 Hz), 123.4, 120.2 (d, JF-C = 24.2 Hz), 115.5 (d, JF-C = 20.8 Hz), 110.6, 47.0, 21.8, 17.8 | null | [(188.2, None, None), (161.2, 'd', 248.8), (144.9, None, None), (137.2, 'd', 3.6), (136.0, None, None), (132.8, None, None), (130.4, None, None), (129.5, 'd', 8.4), (129.5, None, None), (128.4, None, None), (123.6, 'd', 9.3), (123.4, None, None), (120.2, 'd', 24.2), (115.5, 'd', 20.8), (110.6, None, None), (47.0, None,... | 20 | 18 | 18 |
10.1039_c7qo00771j | COc1cc(Br)c(C(C)C(=O)c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1OC | 8 | 8 | [0.07647746 0.309375 0.26670479 0.3640625 ] | [0.07454482 0.37753906 0.91552079 0.54296875] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 8.4 Hz, 2H), 7.68 (dd, J = 3.2, 1.7 Hz, 1H), 7.33 (d, J = 8.1 Hz, 2H), 7.04 (dd, J = 3.8, 1.7 Hz, 1H), 6.98 (s, 1H), 6.60 (s, 1H), 6.23 (t, J = 3.6 Hz, 1H), 4.67 (q, J = 6.8 Hz, 1H), 3.82 (s, 3H), 3.75 (s, 3H), 2.43 (s, 3H), 1.31 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.94, 7.94), ('dd', ['3.2Hz', '1.7Hz'], '1H', 7.68, 7.68), ('d', ['8.1Hz'], '2H', 7.33, 7.33), ('dd', ['3.8Hz', '1.7Hz'], '1H', 7.04, 7.04), ('s', [], '1H', 6.98, 6.98), ('s', [], '1H', 6.6, 6.6), ('t', ['3.6Hz'], '1H', 6.23, 6.23), ('q', ['6.8Hz'], '1H', 4.67, 4.67), ('s', [], '3H', 3.82, 3.82)... | 22 | 12 | 22 |
10.1039_c7qo00771j | COc1cc(Br)c(C(C)C(=O)c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1OC | 8 | 8 | [0.07647746 0.309375 0.26670479 0.3640625 ] | [0.07454482 0.37753906 0.91552079 0.54296875] | 13C NMR | 100 MHz | CDCl3 | 189.0, 149.1, 148.5, 144.8, 136.4, 133.4, 133.1, 130.0, 129.5, 128.3, 123.1, 115.5, 113.1, 110.7, 110.6, 56.2, 56.0, 47.6, 21.8, 17.4 | null | [(189.0, None, None), (149.1, None, None), (148.5, None, None), (144.8, None, None), (136.4, None, None), (133.4, None, None), (133.1, None, None), (130.0, None, None), (129.5, None, None), (128.3, None, None), (123.1, None, None), (115.5, None, None), (113.1, None, None), (110.7, None, None), (110.6, None, None), (56.... | 22 | 20 | 20 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccc2ccccc2c1Br | 8 | 8 | [0.07702964 0.57578125 0.26670479 0.63515625] | [0.075097 0.646875 0.91496861 0.834375 ] | 1H NMR | 400 MHz | CDCl3 | 8.31 (d, J = 8.5 Hz, 1H), 7.90 (d, J = 8.3 Hz, 2H), 7.74 (d, J = 7.6 Hz, 1H), 7.69 (dd, J = 3.0, 1.7 Hz, 1H), 7.61-7.56 (m, 2H), 7.48 (t, J = 7.4 Hz, 1H), 7.33 (d, J = 8.2 Hz, 2H), 7.07 (dd, J = 3.8, 1.6 Hz, 1H), 7.00 (d, J = 8.5 Hz, 1H), 6.17 (t, J = 3.5 Hz, 1H), 5.09 (q, J = 6.8 Hz, 1H), 2.45 (s, 3H), 1.39 (d, J = 6.... | null | [('d', ['8.5Hz'], '1H', 8.31, 8.31), ('d', ['8.3Hz'], '2H', 7.9, 7.9), ('d', ['7.6Hz'], '1H', 7.74, 7.74), ('dd', ['3.0Hz', '1.7Hz'], '1H', 7.69, 7.69), ('m', [], '2H', 7.61, 7.56), ('t', ['7.4Hz'], '1H', 7.48, 7.48), ('d', ['8.2Hz'], '2H', 7.33, 7.33), ('dd', ['3.8Hz', '1.6Hz'], '1H', 7.07, 7.07), ('d', ['8.5Hz'], '1H... | 20 | 14 | 20 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccc2ccccc2c1Br | 8 | 8 | [0.07702964 0.57578125 0.26670479 0.63515625] | [0.075097 0.646875 0.91496861 0.834375 ] | 13C NMR | 100 MHz | CDCl3 | 188.4, 144.8, 139.7, 136.1, 133.6, 132.9, 132.7, 130.3, 129.5, 128.6, 128.4, 128.3, 127.8, 127.7, 126.8, 125.2, 123.8, 123.3, 110.6, 49.1, 21.9, 17.3 | null | [(188.4, None, None), (144.8, None, None), (139.7, None, None), (136.1, None, None), (133.6, None, None), (132.9, None, None), (132.7, None, None), (130.3, None, None), (129.5, None, None), (128.6, None, None), (128.4, None, None), (128.3, None, None), (127.8, None, None), (127.7, None, None), (126.8, None, None), (125... | 24 | 22 | 22 |
10.1039_c7qo00771j | CCc1ccc(C(=O)C(C)c2ccccc2Br)n1S(=O)(=O)c1ccc(C)cc1 | 8 | 8 | [0.07682258 0.87109375 0.26615261 0.92578125] | [0.075097 0.9375 0.91662516 0.98125 ] | 13C NMR | 100 MHz | CDCl3 | 190.0, 147.4, 144.7, 141.1, 137.1, 135.8, 132.9, 129.7, 129.4, 128.5, 128.2, 127.7, 124.2, 121.7, 110.4, 48.8, 22.3, 21.8, 17.9, 13.0 | null | [(190.0, None, None), (147.4, None, None), (144.7, None, None), (141.1, None, None), (137.1, None, None), (135.8, None, None), (132.9, None, None), (129.7, None, None), (129.4, None, None), (128.5, None, None), (128.2, None, None), (127.7, None, None), (124.2, None, None), (121.7, None, None), (110.4, None, None), (48.... | 22 | 20 | 20 |
10.1039_c7qo00771j | CC(C(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1)c1cccc(Br)c1 | 9 | 9 | [0.07627039 0.23398437 0.21811261 0.30546875] | [0.075097 0.32011719 0.91772952 0.484375 ] | 13C NMR | 100 MHz | CDCl3 | 188.0, 144.9, 143.8, 135.8, 132.7, 130.5, 130.5, 130.4, 130.1, 129.5, 128.3, 126.2, 123.8, 122.8, 110.5, 48.5, 21.9, 19.0 | null | [(188.0, None, None), (144.9, None, None), (143.8, None, None), (135.8, None, None), (132.7, None, None), (130.5, None, None), (130.5, None, None), (130.4, None, None), (130.1, None, None), (129.5, None, None), (128.3, None, None), (126.2, None, None), (123.8, None, None), (122.8, None, None), (110.5, None, None), (48.... | 20 | 18 | 18 |
10.1039_c7qo00771j | CC(C(=O)c1ccc[nH]1)c1ccccc1Br | 9 | 9 | [0.07661551 0.54375 0.21935503 0.5984375 ] | [0.07399263 0.61171875 0.91552079 0.8765625 ] | 1H NMR | 400 MHz | CDCl3 | 9.64 (s, 1H), 7.57 (dd, J = 8.0, 1.2 Hz, 1H), 7.34 (dd, J = 7.8, 1.7 Hz, 1H), 7.22 (td, J = 7.6, 1.1 Hz, 1H), 7.06 (td, J = 7.9, 1.7 Hz, 1H), 6.98 (m, 1H), 6.96 (m, 1H), 6.21 (dt, J = 3.8, 2.5 Hz, 1H), 4.93 (q, J = 6.9 Hz, 1H), 1.48 (d, J = 6.9 Hz, 3H) | null | [('s', [], '1H', 9.64, 9.64), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.57, 7.57), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.34, 7.34), ('td', ['7.6Hz', '1.1Hz'], '1H', 7.22, 7.22), ('td', ['7.9Hz', '1.7Hz'], '1H', 7.06, 7.06), ('m', [], '1H', 6.98, 6.98), ('m', [], '1H', 6.96, 6.96), ('dt', ['3.8Hz', '2.5Hz'], '1H', 6.21, 6.21), ('... | 12 | 10 | 12 |
10.1039_c7qo00771j | CC(C(=O)c1ccc[nH]1)c1ccccc1Br | 9 | 9 | [0.07661551 0.54375 0.21935503 0.5984375 ] | [0.07399263 0.61171875 0.91552079 0.8765625 ] | 13C NMR | 100 MHz | CDCl3 | 190.4, 141.5, 133.2, 131.4, 128.8, 128.5, 128.1, 124.9, 124.0, 117.0, 111.0, 46.5, 18.2 | null | [(190.4, None, None), (141.5, None, None), (133.2, None, None), (131.4, None, None), (128.8, None, None), (128.5, None, None), (128.1, None, None), (124.9, None, None), (124.0, None, None), (117.0, None, None), (111.0, None, None), (46.5, None, None), (18.2, None, None)] | 13 | 13 | 13 |
10.1039_d2ob01134d | O=c1ccc2cc(-c3ccccc3)ccc2o1 | 2 | 2 | [0.14967859 0.61953126 0.32863012 0.68671879] | [0.14802163 0.72109376 0.84836274 0.83750006] | 1H NMR | 500 MHz | CDCl3 | 7.78-7.71 (m, 2H), 7.66 (d, J = 2.1 Hz, 1H), 7.60-7.55 (m, 2H), 7.49-7.43 (m, 2H), 7.42-7.36 (m, 2H), 6.46 (dd, J = 9.5, 2.1 Hz, 1H) | null | [('m', [], '2H', 7.78, 7.71), ('d', ['2.1Hz'], '1H', 7.66, 7.66), ('m', [], '2H', 7.6, 7.55), ('m', [], '2H', 7.49, 7.43), ('m', [], '2H', 7.42, 7.36), ('dd', ['9.5Hz', '2.1Hz'], '1H', 6.46, 6.46)] | 10 | 8 | 10 |
10.1039_d2ob01134d | O=c1ccc2cc(-c3ccccc3)ccc2o1 | 2 | 2 | [0.14967859 0.61953126 0.32863012 0.68671879] | [0.14802163 0.72109376 0.84836274 0.83750006] | 13C NMR | 126 MHz | CDCl3 | 160.8, 153.5, 143.6, 139.4, 137.9, 130.8, 129.1, 127.9, 127.1, 126.1, 119.1, 117.3, 117.1 | null | [(160.8, None, None), (153.5, None, None), (143.6, None, None), (139.4, None, None), (137.9, None, None), (130.8, None, None), (129.1, None, None), (127.9, None, None), (127.1, None, None), (126.1, None, None), (119.1, None, None), (117.3, None, None), (117.1, None, None)] | 15 | 13 | 13 |
10.1039_d2ob01134d | O=c1ccc2c(ccc3ccccc32)o1 | 3 | 3 | [0.1502309 0.08696289 0.2847207 0.15371095] | [0.14802163 0.1888672 0.85057205 0.32910156] | 1H NMR | 500 MHz | CDCl3 | 8.48 (d, J = 9.8 Hz, 1H), 8.22 (d, J = 8.4 Hz, 1H), 7.98 (d, J = 9.0 Hz, 1H), 7.91 (d, J = 8.1 Hz, 1H), 7.69 (ddd, J = 8.3, 7.0, 1.3 Hz, 1H), 7.57 (ddd, J = 8.0, 7.0, 1.0 Hz, 1H), 7.46 (d, J = 9.0 Hz, 1H), 6.57 (d, J = 9.8 Hz, 1H) | null | [('d', ['9.8Hz'], '1H', 8.48, 8.48), ('d', ['8.4Hz'], '1H', 8.22, 8.22), ('d', ['9.0Hz'], '1H', 7.98, 7.98), ('d', ['8.1Hz'], '1H', 7.91, 7.91), ('ddd', ['8.3Hz', '7.0Hz', '1.3Hz'], '1H', 7.69, 7.69), ('ddd', ['8.0Hz', '7.0Hz', '1.0Hz'], '1H', 7.57, 7.57), ('d', ['9.0Hz'], '1H', 7.46, 7.46), ('d', ['9.8Hz'], '1H', 6.57... | 8 | 8 | 8 |
10.1039_d2ob01134d | O=c1ccc2c(ccc3ccccc32)o1 | 3 | 3 | [0.1502309 0.08696289 0.2847207 0.15371095] | [0.14802163 0.1888672 0.85057205 0.32910156] | 13C NMR | 126 MHz | CDCl3 | 161.0, 154.0, 139.2, 133.2, 130.4, 129.2, 128.4, 126.2, 121.5, 117.2, 115.8, 113.1 | null | [(161.0, None, None), (154.0, None, None), (139.2, None, None), (133.2, None, None), (130.4, None, None), (129.2, None, None), (128.4, None, None), (126.2, None, None), (121.5, None, None), (117.2, None, None), (115.8, None, None), (113.1, None, None)] | 13 | 13 | 12 |
10.1039_d2ob01134d | O=c1ccc2ccc3ccccc3c2o1 | 3 | 3 | [0.1502309 0.38710939 0.28389222 0.44882815] | [0.1474693 0.48437504 0.84891508 0.60000001] | 1H NMR | 500 MHz | CDCl3 | 8.58-8.44 (m, 1H), 7.90-7.84 (m, 1H), 7.83 (d, J = 9.5 Hz, 1H), 7.68 (d, J = 8.5 Hz, 1H), 7.65-7.59 (m, 2H), 7.46 (d, J = 8.5 Hz, 1H), 6.52 (d, J = 9.4 Hz, 1H) | null | [('m', [], '1H', 8.58, 8.44), ('m', [], '1H', 7.9, 7.84), ('d', ['9.5Hz'], '1H', 7.83, 7.83), ('d', ['8.5Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.65, 7.59), ('d', ['8.5Hz'], '1H', 7.46, 7.46), ('d', ['9.4Hz'], '1H', 6.52, 6.52)] | 8 | 8 | 8 |
10.1039_d2ob01134d | O=c1ccc2ccc3ccccc3c2o1 | 3 | 3 | [0.1502309 0.38710939 0.28389222 0.44882815] | [0.1474693 0.48437504 0.84891508 0.60000001] | 13C NMR | 126 MHz | CDCl3 | 161.1, 151.5, 144.3, 135.0, 128.9, 127.9, 127.4, 124.6, 123.7, 123.2, 122.5, 116.1, 114.4 | null | [(161.1, None, None), (151.5, None, None), (144.3, None, None), (135.0, None, None), (128.9, None, None), (127.9, None, None), (127.4, None, None), (124.6, None, None), (123.7, None, None), (123.2, None, None), (122.5, None, None), (116.1, None, None), (114.4, None, None)] | 13 | 13 | 13 |
10.1039_d2ob01134d | O=c1oc2cccc(Cl)c2cc1Cl | 4 | 4 | [0.14995474 0.24882814 0.2675988 0.31132815] | [0.14802163 0.33671878 0.84836274 0.44531254] | 1H NMR | 500 MHz | CDCl3 | 8.25 (s, 1H), 7.48 (t, J = 8.2 Hz, 1H), 7.37 (dd, J = 8.0, 0.8 Hz, 1H), 7.28 (d, J = 8.4 Hz, 1H) | null | [('s', [], '1H', 8.25, 8.25), ('t', ['8.2Hz'], '1H', 7.48, 7.48), ('dd', ['8.0Hz', '0.8Hz'], '1H', 7.37, 7.37), ('d', ['8.4Hz'], '1H', 7.28, 7.28)] | 4 | 4 | 4 |
10.1039_d2ob01134d | O=c1oc2cccc(Cl)c2cc1Cl | 4 | 4 | [0.14995474 0.24882814 0.2675988 0.31132815] | [0.14802163 0.33671878 0.84836274 0.44531254] | 13C NMR | 126 MHz | CDCl3 | 156.6, 153.5, 136.6, 132.0, 131.7, 125.7, 123.8, 117.6, 115.7 | null | [(156.6, None, None), (153.5, None, None), (136.6, None, None), (132.0, None, None), (131.7, None, None), (125.7, None, None), (123.8, None, None), (117.6, None, None), (115.7, None, None)] | 9 | 9 | 9 |
10.1039_d2ob01134d | O=c1oc2ccc(Cl)cc2cc1Cl | 4 | 4 | [0.15105939 0.45117191 0.30294725 0.49726567] | [0.14857395 0.52343754 0.84891508 0.6484375 ] | 1H NMR | 500 MHz | CDCl3 | 7.81 (s, 1H), 7.49 (dd, J = 8.8, 2.4 Hz, 1H), 7.45 (d, J = 2.4 Hz, 1H), 7.31 (d, J = 8.8 Hz, 1H) | null | [('s', [], '1H', 7.81, 7.81), ('dd', ['8.8Hz', '2.4Hz'], '1H', 7.49, 7.49), ('d', ['2.4Hz'], '1H', 7.45, 7.45), ('d', ['8.8Hz'], '1H', 7.31, 7.31)] | 4 | 4 | 4 |
10.1039_d2ob01134d | O=c1oc2c(Cl)cccc2cc1Cl | 4 | 4 | [0.14995474 0.65703128 0.2675988 0.71875007] | [0.1474693 0.74453126 0.84891508 0.85390626] | 1H NMR | 500 MHz | CDCl3 | 7.88 (s, 1H), 7.61 (d, J = 7.8 Hz, 1H), 7.38 (d, J = 7.7 Hz, 1H), 7.27 (t, J = 7.9 Hz, 1H) | null | [('s', [], '1H', 7.88, 7.88), ('d', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['7.7Hz'], '1H', 7.38, 7.38), ('t', ['7.9Hz'], '1H', 7.27, 7.27)] | 4 | 4 | 4 |
10.1039_d2ob01134d | O=c1oc2c(Cl)cccc2cc1Cl | 4 | 4 | [0.14995474 0.65703128 0.2675988 0.71875007] | [0.1474693 0.74453126 0.84891508 0.85390626] | 13C NMR | 126 MHz | CDCl3 | 156.3, 148.5, 139.7, 132.4, 125.8, 125.5, 123.4, 122.0, 120.2 | null | [(156.3, None, None), (148.5, None, None), (139.7, None, None), (132.4, None, None), (125.8, None, None), (125.5, None, None), (123.4, None, None), (122.0, None, None), (120.2, None, None)] | 9 | 9 | 9 |
10.1039_d2ob01134d | O=c1oc2c(Cl)cc(Cl)cc2cc1Cl | 5 | 5 | [0.1516117 0.09218751 0.29880486 0.15410157] | [0.14802163 0.18007814 0.85057205 0.28828126] | 1H NMR | 500 MHz | CDCl3 | 7.79 (s, 1H), 7.60 (d, J = 2.2 Hz, 1H), 7.36 (d, J = 2.3 Hz, 1H) | null | [('s', [], '1H', 7.79, 7.79), ('d', ['2.2Hz'], '1H', 7.6, 7.6), ('d', ['2.3Hz'], '1H', 7.36, 7.36)] | 3 | 3 | 3 |
10.1039_d2ob01134d | O=c1oc2c(Cl)cc(Cl)cc2cc1Cl | 5 | 5 | [0.1516117 0.09218751 0.29880486 0.15410157] | [0.14802163 0.18007814 0.85057205 0.28828126] | 13C NMR | 126 MHz | CDCl3 | 155.7, 147.1, 138.6, 131.9, 130.4, 125.2, 124.7, 122.8, 120.6 | null | [(155.7, None, None), (147.1, None, None), (138.6, None, None), (131.9, None, None), (130.4, None, None), (125.2, None, None), (124.7, None, None), (122.8, None, None), (120.6, None, None)] | 9 | 9 | 9 |
10.1039_d2ob01134d | O=c1oc2ccc(F)cc2cc1Cl | 5 | 5 | [0.15105939 0.29433595 0.29355781 0.34082035] | [0.14857395 0.36601565 0.84836274 0.51132815] | 1H NMR | 500 MHz | CDCl3 | 7.84 (s, 1H), 7.35 (dd, J = 9.1, 4.4 Hz, 1H), 7.28 (ddd, J = 10.9, 8.1, 2.9 Hz, 1H), 7.17 (dd, J = 7.7, 2.8 Hz, 1H) | null | [('s', [], '1H', 7.84, 7.84), ('dd', ['9.1Hz', '4.4Hz'], '1H', 7.35, 7.35), ('ddd', ['10.9Hz', '8.1Hz', '2.9Hz'], '1H', 7.28, 7.28), ('dd', ['7.7Hz', '2.8Hz'], '1H', 7.17, 7.17)] | 4 | 4 | 4 |
10.1039_d2ob01134d | O=c1oc2ccc(F)cc2cc1Cl | 5 | 5 | [0.15105939 0.29433595 0.29355781 0.34082035] | [0.14857395 0.36601565 0.84836274 0.51132815] | 13C NMR | 126 MHz | CDCl3 | 159.16 (d, J = 245.6 Hz), 156.95 (s), 148.98 (d, J = 2.1 Hz), 139.17 (d, J = 2.8 Hz), 124.05 (s), 119.65 (d, J = 9.3 Hz), 119.46 (d, J = 24.6 Hz), 118.55 (d, J = 8.5 Hz), 112.73 (d, J = 24.5 Hz) | null | [(159.16, 'd', 245.6), (156.95, None, None), (148.98, 'd', 2.1), (139.17, 'd', 2.8), (124.05, None, None), (119.65, 'd', 9.3), (119.46, 'd', 24.6), (118.55, 'd', 8.5), (112.73, 'd', 24.5)] | 9 | 9 | 9 |
10.1039_d2ob01134d | O=c1oc2ccc(F)cc2cc1Cl | 5 | 5 | [0.15105939 0.29433595 0.29355781 0.34082035] | [0.14857395 0.36601565 0.84836274 0.51132815] | 19F NMR | 471 MHz | CDCl3 | -116.79 | null | [(-116.79, None, None)] | 1 | 1 | 1 |
10.1039_d2ob01134d | O=c1oc2ccc([N+](=O)[O-])cc2cc1Cl | 5 | 5 | [0.15078323 0.51679692 0.31703139 0.56289064] | [0.14912627 0.58906254 0.84836274 0.69687506] | 1H NMR | 600 MHz | CDCl3 | 8.44-8.40 (m, 1H), 8.41 (s, 1H), 7.96 (s, 1H), 7.53-7.48 (m, 1H) | null | [('m', [], '1H', 8.44, 8.4), ('s', [], '1H', 8.41, 8.41), ('s', [], '1H', 7.96, 7.96), ('m', [], '1H', 7.53, 7.48)] | 4 | 4 | 4 |
10.1039_d2ob01134d | O=c1oc2ccccc2c(O)c1Cl | 5 | 5 | [0.15050707 0.70312507 0.26815112 0.76562507] | [0.14802163 0.81015631 0.84836274 0.90078126] | 1H NMR | 500 MHz | CD3COCD3 | 7.94 (dd, J = 7.9, 1.5 Hz, 1H), 7.69 (ddd, J = 8.8, 7.4, 1.6 Hz, 1H), 7.42 (t, J = 7.6 Hz, 1H), 7.38 (d, J = 8.3 Hz, 1H) | null | [('dd', ['7.9Hz', '1.5Hz'], '1H', 7.94, 7.94), ('ddd', ['8.8Hz', '7.4Hz', '1.6Hz'], '1H', 7.69, 7.69), ('t', ['7.6Hz'], '1H', 7.42, 7.42), ('d', ['8.3Hz'], '1H', 7.38, 7.38)] | 5 | 5 | 4 |
10.1039_d2ob01134d | O=c1oc2ccccc2c(O)c1Cl | 5 | 5 | [0.15050707 0.70312507 0.26815112 0.76562507] | [0.14802163 0.81015631 0.84836274 0.90078126] | 13C NMR | 126 MHz | CD3COCD3 | 160.4, 158.8, 152.6, 133.5, 125.3, 124.2, 117.3, 116.5, 100.4 | null | [(160.4, None, None), (158.8, None, None), (152.6, None, None), (133.5, None, None), (125.3, None, None), (124.2, None, None), (117.3, None, None), (116.5, None, None), (100.4, None, None)] | 9 | 9 | 9 |
10.1039_d2ob01134d | O=c1oc2ccc(-c3ccccc3)cc2cc1Cl | 6 | 6 | [0.1502309 0.08833009 0.32973474 0.15703126] | [0.14912627 0.18027344 0.84836274 0.28847658] | 1H NMR | 500 MHz | CDCl3 | 7.93 (s, 1H), 7.76 (dd, J = 8.6, 2.2 Hz, 1H), 7.63 (d, J = 2.2 Hz, 1H), 7.57 (dt, J = 3.1, 1.9 Hz, 2H), 7.51-7.45 (m, 2H), 7.45-7.38 (m, 2H) | null | [('s', [], '1H', 7.93, 7.93), ('dd', ['8.6Hz', '2.2Hz'], '1H', 7.76, 7.76), ('d', ['2.2Hz'], '1H', 7.63, 7.63), ('dt', ['3.1Hz', '1.9Hz'], '2H', 7.57, 7.57), ('m', [], '2H', 7.51, 7.45), ('m', [], '2H', 7.45, 7.38)] | 9 | 7 | 9 |
10.1039_d2ob01134d | O=c1oc2ccc(-c3ccccc3)cc2cc1Cl | 6 | 6 | [0.1502309 0.08833009 0.32973474 0.15703126] | [0.14912627 0.18027344 0.84836274 0.28847658] | 13C NMR | 126 MHz | CDCl3 | 157.4, 152.2, 140.2, 139.2, 138.6, 131.0, 129.2, 128.2, 127.2, 125.5, 122.9, 119.2, 117.3 | null | [(157.4, None, None), (152.2, None, None), (140.2, None, None), (139.2, None, None), (138.6, None, None), (131.0, None, None), (129.2, None, None), (128.2, None, None), (127.2, None, None), (125.5, None, None), (122.9, None, None), (119.2, None, None), (117.3, None, None)] | 15 | 13 | 13 |
10.1039_d2ob01134d | O=c1oc2ccc3ccccc3c2cc1Cl | 6 | 6 | [0.1502309 0.29394533 0.28775847 0.35839847] | [0.14581235 0.38398438 0.84946742 0.5105469 ] | 1H NMR | 500 MHz | CDCl3 | 8.57 (s, 1H), 8.14 (d, J = 8.4 Hz, 1H), 7.98 (d, J = 9.0 Hz, 1H), 7.91 (d, J = 8.1 Hz, 1H), 7.72-7.67 (m, 1H), 7.60 (ddd, J = 8.1, 6.9, 1.1 Hz, 1H), 7.43 (d, J = 9.0 Hz, 1H) | null | [('s', [], '1H', 8.57, 8.57), ('d', ['8.4Hz'], '1H', 8.14, 8.14), ('d', ['9.0Hz'], '1H', 7.98, 7.98), ('d', ['8.1Hz'], '1H', 7.91, 7.91), ('m', [], '1H', 7.72, 7.67), ('ddd', ['8.1Hz', '6.9Hz', '1.1Hz'], '1H', 7.6, 7.6), ('d', ['9.0Hz'], '1H', 7.43, 7.43)] | 7 | 7 | 7 |
10.1039_d2ob01134d | O=c1oc2ccc3ccccc3c2cc1Cl | 6 | 6 | [0.1502309 0.29394533 0.28775847 0.35839847] | [0.14581235 0.38398438 0.84946742 0.5105469 ] | 13C NMR | 126 MHz | CDCl3 | 157.5, 152.5, 136.4, 133.3, 130.5, 129.2, 128.7, 128.4, 126.6, 121.9, 121.5, 116.7, 113.2 | null | [(157.5, None, None), (152.5, None, None), (136.4, None, None), (133.3, None, None), (130.5, None, None), (129.2, None, None), (128.7, None, None), (128.4, None, None), (126.6, None, None), (121.9, None, None), (121.5, None, None), (116.7, None, None), (113.2, None, None)] | 13 | 13 | 13 |
10.1039_d2ob01134d | O=c1oc2c(ccc3ccccc32)cc1Cl | 6 | 6 | [0.14995474 0.53437504 0.28831078 0.60156254] | [0.14912627 0.62421879 0.84946742 0.75156256] | 1H NMR | 500 MHz | CDCl3 | 8.48-8.42 (m, 1H), 7.92 (s, 1H), 7.85 (dd, J = 5.9, 3.3 Hz, 1H), 7.68 (d, J = 8.5 Hz, 1H), 7.66-7.60 (m, 2H), 7.37 (d, J = 8.5 Hz, 1H) | null | [('m', [], '1H', 8.48, 8.42), ('s', [], '1H', 7.92, 7.92), ('dd', ['5.9Hz', '3.3Hz'], '1H', 7.85, 7.85), ('d', ['8.5Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.66, 7.6), ('d', ['8.5Hz'], '1H', 7.37, 7.37)] | 7 | 7 | 7 |
10.1039_d2ob01134d | O=c1oc2c(ccc3ccccc32)cc1Cl | 6 | 6 | [0.14995474 0.53437504 0.28831078 0.60156254] | [0.14912627 0.62421879 0.84946742 0.75156256] | 13C NMR | 126 MHz | CDCl3 | 157.5, 149.9, 140.8, 134.7, 129.0, 127.9, 127.6, 125.2, 122.8, 122.7, 122.2, 121.8, 114.3 | null | [(157.5, None, None), (149.9, None, None), (140.8, None, None), (134.7, None, None), (129.0, None, None), (127.9, None, None), (127.6, None, None), (125.2, None, None), (122.8, None, None), (122.7, None, None), (122.2, None, None), (121.8, None, None), (114.3, None, None)] | 13 | 13 | 13 |
10.1039_d1gc03029a | CC1(C)OC1c1ccccc1 | 18 | 18 | [0.44516952 0.50234376 0.55121485 0.53828129] | [0.05799355 0.57734379 0.93839088 0.61796878] | 1H NMR | 500 MHz | CDCl3 | 1.08 (s, 3H), 1.49 (s, 3H), 3.87 (s, 1H), 7.27-7.38 (m, 5H), 13 | null | [('s', [], '3H', 1.08, 1.08), ('s', [], '3H', 1.49, 1.49), ('s', [], '1H', 3.87, 3.87), ('m', [], '5H', 7.38, 7.27)] | 12 | 5 | 12 |
10.1021_acscatal.4c03932 | C=Cc1cc(OC)cc(-c2cc(OC)cc(C=C)c2OP(n2cccc2)n2cccc2)c1OP(n1cccc1)n1cccc1 | 7 | 7 | [0.15133554 0.13984376 0.37833887 0.28242188] | [0.1474693 0.3046875 0.84891508 0.45898441] | 1H NMR | 400 MHz | CDCl3 | 6.83-6.76 (m, 6H), 6.67-6.60 (m, 4H), 6.51 (d, J = 3.1 Hz, 2H), 6.24-6.12 (m, 6H), 6.06 (t, J = 2.1 Hz, 4H), 5.45 (dd, J = 17.4, 1.2 Hz, 2H), 5.00 (dd, J = 10.9, 1.1 Hz, 2H), 3.62 (s, 6H) | null | [('m', [], '6H', 6.83, 6.76), ('m', [], '4H', 6.67, 6.6), ('d', ['3.1Hz'], '2H', 6.51, 6.51), ('m', [], '6H', 6.24, 6.12), ('t', ['2.1Hz'], '4H', 6.06, 6.06), ('dd', ['17.4Hz', '1.2Hz'], '2H', 5.45, 5.45), ('dd', ['10.9Hz', '1.1Hz'], '2H', 5.0, 5.0), ('s', [], '6H', 3.62, 3.62)] | 32 | 7 | 32 |
10.1021_acscatal.4c03932 | C=Cc1cc(OC)cc(-c2cc(OC)cc(C=C)c2OP(n2cccc2)n2cccc2)c1OP(n1cccc1)n1cccc1 | 7 | 7 | [0.15133554 0.13984376 0.37833887 0.28242188] | [0.1474693 0.3046875 0.84891508 0.45898441] | 13C NMR | 101 MHz | CDCl3 | 156.0, 142.4 (t, J = 5.1 Hz), 132.2 (t, J = 1.2 Hz), 131.4 (t, J = 2.3 Hz), 130.8, 121.7-121.1 (m), 116.4, 116.1, 112.1 (t, J = 2.3 Hz), 111.9 (t, J = 2.3), 111.6, 55.5 | null | [(156.0, None, None), (142.4, 't', 5.1), (132.2, 't', 1.2), (131.4, 't', 2.3), (130.8, None, None), ([121.7, 121.1], 'm', None), (116.4, None, None), (116.1, None, None), (112.1, 't', 2.3), (111.9, 't', 2.3), (111.6, None, None), (55.5, None, None)] | 34 | 11 | 12 |
10.1021_acscatal.4c03932 | C=Cc1cc(OC)cc(-c2cc(OC)cc(C=C)c2OP(n2cccc2)n2cccc2)c1OP(n1cccc1)n1cccc1 | 7 | 7 | [0.15133554 0.13984376 0.37833887 0.28242188] | [0.1474693 0.3046875 0.84891508 0.45898441] | 31P NMR | 162 MHz | CDCl3 | 108.7 | null | [(108.7, None, None)] | 2 | 1 | 1 |
10.1002_anie.201208351 | CC(C)(C)[Si](C)(C)N1B(CC)C=CC=C1 | 0 | 0 | [0.81908985 0.3667969 0.92623981 0.40820316] | [0.06959226 0.53789065 0.92900141 0.66835939] | 1H NMR | 500 MHz | CD2Cl2 | 7.49 (dd, 3JHH = 11.2, 6.2 Hz, 1H), 7.27 (d, 3JHH = 6.8 Hz, 1H), 6.77 (d, 3JHH = 11.1 Hz, 1H), 6.21 (app. t, 3JHH = 6.3 Hz, 1H), 1.20 (q, 3JHH = 7.7 Hz, 2H), 1.10 (t, 3JHH = 7.6 Hz, 3H), 0.91 (s, 9H), 0.47 (s, 6H) | null | [('dd', ['11.2Hz', '6.2Hz'], '1H', 7.49, 7.49), ('d', ['6.8Hz'], '1H', 7.27, 7.27), ('d', ['11.1Hz'], '1H', 6.77, 6.77), ('app t', ['6.3Hz'], '1H', 6.21, 6.21), ('q', ['7.7Hz'], '2H', 1.2, 1.2), ('t', ['7.6Hz'], '3H', 1.1, 1.1), ('s', [], '9H', 0.91, 0.91), ('s', [], '6H', 0.47, 0.47)] | 24 | 8 | 24 |
10.1002_anie.201208351 | CC(C)(C)[Si](C)(C)N1B(CC)C=CC=C1 | 0 | 0 | [0.81908985 0.3667969 0.92623981 0.40820316] | [0.06959226 0.53789065 0.92900141 0.66835939] | 13C NMR | 125 MHz | CD2Cl2 | 142.9, 138.5, 130.1 (br), 110.9, 26.7, 19.3, 13.7 (br), 11.6,-1.3 | null | [(142.9, None, None), (138.5, None, None), (130.1, None, None), (110.9, None, None), (26.7, None, None), (19.3, None, None), (13.7, None, None), (11.6, None, None), (-1.3, None, None)] | 12 | 9 | 9 |
10.1002_anie.201208351 | CC(C)(C)[Si](C)(C)N1B(CC)C=CC=C1 | 0 | 0 | [0.81908985 0.3667969 0.92623981 0.40820316] | [0.06959226 0.53789065 0.92900141 0.66835939] | 11B NMR | 96 MHz | CD2Cl2 | 41.6 | null | [(41.6, None, None)] | 1 | 1 | 1 |
10.1002_anie.201208351 | CC(C)(C)[Si](C)(C)N1B(CC)C=CC=C1 | 0 | 0 | [0.79313079 0.68359382 0.92347821 0.74921879] | [0.06848762 0.81875001 0.92789673 0.91250001] | 13C NMR | 125 MHz | CD2Cl2 | 231.3, 109.3, 104.4, 84.9 (br), 83.4, 26.9, 20.0, 10.9, 10.3 (br),-0.8,-3.1 | null | [(231.3, None, None), (109.3, None, None), (104.4, None, None), (84.9, None, None), (83.4, None, None), (26.9, None, None), (20.0, None, None), (10.9, None, None), (10.3, None, None), (-0.8, None, None), (-3.1, None, None)] | 12 | 9 | 11 |
10.1002_anie.201208351 | CC(C)(C)[Si](C)(C)N1B(CC)C=CC=C1 | 0 | 0 | [0.79313079 0.68359382 0.92347821 0.74921879] | [0.06848762 0.81875001 0.92789673 0.91250001] | 11B NMR | 96 MHz | CD2Cl2 | 27.4 | null | [(27.4, None, None)] | 1 | 1 | 1 |
10.1002_anie.201208351 | CCB1NC=CC=C1 | 1 | 1 | [0.79644473 0.11757813 0.92679215 0.18320313] | [0.06848762 0.2574219 0.92789673 0.3699219 ] | 11B NMR | 96 MHz | CD2Cl2 | 23.8 | null | [(23.8, None, None)] | 1 | 1 | 1 |
10.1002_anie.201208351 | CCB1C=CC=CN1 | 1 | 1 | [0.82074677 0.41445314 0.92679215 0.4558594 ] | [0.06903994 0.49687503 0.92679215 0.609375 ] | 13C NMR | 125 MHz | CD2Cl2 | 143.2, 133.5, 128.3 (br), 109.5, 10.2 (br), 9.6 | null | [(143.2, None, None), (133.5, None, None), (128.3, None, None), (109.5, None, None), (10.2, None, None), (9.6, None, None)] | 6 | 6 | 6 |
10.1002_anie.201208351 | CCB1C=CC=CN1 | 1 | 1 | [0.82074677 0.41445314 0.92679215 0.4558594 ] | [0.06903994 0.49687503 0.92679215 0.609375 ] | 11B NMR | 96 MHz | CD2Cl2 | 37.5 | null | [(37.5, None, None)] | 1 | 1 | 1 |
10.1002_anie.201902779 | c1(C(=O)c2cccc(C=C(F)F)c2)ccccc1 | 1 | 1 | [0.10094292 0.74375 0.25083623 0.8171875 ] | [0.09071035 0.7359375 0.90599724 0.8875 ] | 1H NMR | 600 MHz | CDCl3 | 7.86-7.71 (m, 3H), 7.65-7.54 (m, 3H), 7.51-7.39 (m, 3H), 5.31 (dd, J = 26.1, 3.4 Hz, 1H) | null | [('m', [], '3H', 7.86, 7.71), ('m', [], '3H', 7.65, 7.54), ('m', [], '3H', 7.51, 7.39), ('dd', ['26.1Hz', '3.4Hz'], '1H', 5.31, 5.31)] | 10 | 8 | 10 |
10.1002_anie.201902779 | c1(C(=O)c2cccc(C=C(F)F)c2)ccccc1 | 1 | 1 | [0.10094292 0.74375 0.25083623 0.8171875 ] | [0.09071035 0.7359375 0.90599724 0.8875 ] | 13C NMR | 150 MHz | CDCl3 | 196.2, 156.5 (dd, J = 1189.1, 1154.7 Hz), 138.0, 137.2, 132.5, 131.1 (dd, J = 28.7, 11.5 Hz), 130.6 (dd, J = 28.7, 23.0 Hz), 130.0, 129.0 (dd, J =23.0, 17.2 Hz), 128.6, 128.3, 81.7 (dd, J = 120.7, 57.5 Hz) | null | [(196.2, None, None), (156.5, 'dd', [1189.1, 1154.7]), (138.0, None, None), (137.2, None, None), (132.5, None, None), (131.1, 'dd', [28.7, 11.5]), (130.6, 'dd', [28.7, 23.0]), (130.0, None, None), (129.0, 'dd', [23.0, 17.2]), (128.6, None, None), (128.3, None, None), (81.7, 'dd', [120.7, 57.5])] | 15 | 13 | 12 |
10.1002_anie.201902779 | c1(C(=O)c2cccc(C=C(F)F)c2)ccccc1 | 1 | 1 | [0.10094292 0.74375 0.25083623 0.8171875 ] | [0.09071035 0.7359375 0.90599724 0.8875 ] | 19F NMR | 560 MHz | CDCl3 | -81.6 (d, J = 34.7 Hz),-78.8 (d, J = 34.8 Hz) | null | [(-81.6, 'd', 34.7), (-78.8, 'd', 34.8)] | 2 | 1 | 2 |
10.1002_anie.201902779 | C(C(C(=O)OC)c1ccc(C#N)cc1)(F)(F)F | 2 | 2 | [0.09845391 0.41601562 0.23313665 0.47070312] | [0.23396632 0.41640625 0.73785123 0.43125 ] | 1H NMR | 500 MHz | CDCl3 | 7.65 (d, J = 8.6 Hz, 2H), 7.57 (d, J = 8.6 Hz, 2H), 4.39 (q, J = 8.4 Hz, 1H), 3.77 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 7.65, 7.65), ('d', ['8.6Hz'], '2H', 7.57, 7.57), ('q', ['8.4Hz'], '1H', 4.39, 4.39), ('s', [], '3H', 3.77, 3.77)] | 8 | 4 | 8 |
10.1002_anie.201902779 | C(C(C(=O)OC)c1ccc(C#N)cc1)(F)(F)F | 2 | 2 | [0.09845391 0.41601562 0.23313665 0.47070312] | [0.23396632 0.41640625 0.73785123 0.43125 ] | 13C NMR | 150 MHz | CDCl3 | 165.9 (q, J = 2.9 Hz), 133.1, 131.6 (q, J = 32.6 Hz), 130.0, 125.9 (q, J = 3.8 Hz), 123.7 (q, J = 270.5 Hz), 123.3 (q, J = 278.2 Hz), 55.1 (q, J = 29.2 Hz) | null | [(165.9, 'q', 2.9), (133.1, None, None), (131.6, 'q', 32.6), (130.0, None, None), (125.9, 'q', 3.8), (123.7, 'q', 270.5), (123.3, 'q', 278.2), (55.1, 'q', 29.2)] | 11 | 9 | 8 |
10.1002_anie.201902779 | C(C(C(=O)OC)c1ccc(C#N)cc1)(F)(F)F | 2 | 2 | [0.09845391 0.41601562 0.23313665 0.47070312] | [0.23396632 0.41640625 0.73785123 0.43125 ] | 19F NMR | 470 MHz | CDCl3 | -66.2 (s),-61.8 (s) | null | [(-66.2, None, None), (-61.8, None, None)] | 3 | 1 | 2 |
10.1002_anie.201902779 | COc1cccc(C(C(=O)O)C(F)(F)F)c1 | 4 | 4 | [0.09817736 0.45390625 0.23894433 0.50390625] | [0.09292279 0.45429687 0.90599724 0.640625 ] | 1H NMR | 600 MHz | CDCl3 | 10.68 (br s, 1H), 7.32 (t, J = 7.9 Hz, 1H), 7.03-7.01 (m, 2H), 6.97-6.95 (m, 1H), 4.33 (q, J = 8.2 Hz, 1H), 3.81 (s, 3H) | null | [('brs', [], '1H', 10.68, 10.68), ('t', ['7.9Hz'], '1H', 7.32, 7.32), ('m', [], '2H', 7.03, 7.01), ('m', [], '1H', 6.97, 6.95), ('q', ['8.2Hz'], '1H', 4.33, 4.33), ('s', [], '3H', 3.81, 3.81)] | 9 | 7 | 9 |
10.1002_anie.201902779 | COc1cccc(C(C(=O)O)C(F)(F)F)c1 | 4 | 4 | [0.09817736 0.45390625 0.23894433 0.50390625] | [0.09292279 0.45429687 0.90599724 0.640625 ] | 13C NMR | 125 MHz | CDCl3 | 171.8, 159.8, 130.1, 129.8, 123.3 (q, J = 280.9 Hz), 121.8, 115.2, 114.9, 55.2 (q, J = 29.5 Hz) | null | [(171.8, None, None), (159.8, None, None), (130.1, None, None), (129.8, None, None), (123.3, 'q', 280.9), (121.8, None, None), (115.2, None, None), (114.9, None, None), (55.2, 'q', 29.5)] | 10 | 10 | 9 |
10.1002_anie.201902779 | COc1cccc(C(C(=O)O)C(F)(F)F)c1 | 4 | 4 | [0.09817736 0.45390625 0.23894433 0.50390625] | [0.09292279 0.45429687 0.90599724 0.640625 ] | 19F NMR | 570 MHz | CDCl3 | -66.5 (s) | null | [(-66.5, None, None)] | 3 | 1 | 1 |
10.1002_anie.201902779 | COc1ccccc1C(C(=O)O)C(F)(F)F | 4 | 4 | [0.09707113 0.66484375 0.1933126 0.71484375] | [0.09458213 0.6875 0.90544413 0.834375 ] | 1H NMR | 500 MHz | CDCl3 | 10.56 (br s, 1H), 7.41 (d, J = 53.8 Hz, 2H), 6.98-6.93 (m, 2H), 5.08-5.06 (m, 1H), 3.85 (s, 3H) | null | [('brs', [], '1H', 10.56, 10.56), ('d', ['53.8Hz'], '2H', 7.41, 7.41), ('m', [], '2H', 6.98, 6.93), ('m', [], '1H', 5.08, 5.06), ('s', [], '3H', 3.85, 3.85)] | 9 | 7 | 9 |
10.1002_anie.201902779 | COc1ccccc1C(C(=O)O)C(F)(F)F | 4 | 4 | [0.09707113 0.66484375 0.1933126 0.71484375] | [0.09458213 0.6875 0.90544413 0.834375 ] | 13C NMR | 125 MHz | CDCl3 | 172.4, 157.3, 130.7, 129.7, 123.7 (q, J = 280.5 Hz), 120.9, 111.2, 55.8, 46.9 (q, J = 29.9 Hz) | null | [(172.4, None, None), (157.3, None, None), (130.7, None, None), (129.7, None, None), (123.7, 'q', 280.5), (120.9, None, None), (111.2, None, None), (55.8, None, None), (46.9, 'q', 29.9)] | 10 | 10 | 9 |
10.1002_anie.201902779 | COc1ccccc1C(C(=O)O)C(F)(F)F | 4 | 4 | [0.09707113 0.66484375 0.1933126 0.71484375] | [0.09458213 0.6875 0.90544413 0.834375 ] | 19F NMR | 570 MHz | CDCl3 | -67.1 (s) | null | [(-67.1, None, None)] | 3 | 1 | 1 |
10.1002_anie.201902779 | C(C(C(OC)=O)c1cccs1)(F)(F)F | 5 | 5 | [0.09734769 0.50976562 0.19469538 0.55664062] | [0.09458213 0.51171875 0.90655035 0.67890625] | 1H NMR | 600 MHz | CDCl3 | 7.35 (d, J = 4.8 Hz, 1H), 7.17 (d, J =3.4 Hz, 1H), 7.02 (dd, J = 3.5, 1.4 Hz, 1H), 4.62 (q, J = 8.2 Hz, 1H), 3.79 (s, 3H) | null | [('d', ['4.8Hz'], '1H', 7.35, 7.35), ('d', ['3.4Hz'], '1H', 7.17, 7.17), ('dd', ['3.5Hz', '1.4Hz'], '1H', 7.02, 7.02), ('q', ['8.2Hz'], '1H', 4.62, 4.62), ('s', [], '3H', 3.79, 3.79)] | 7 | 5 | 7 |
10.1002_anie.201902779 | C(C(C(OC)=O)c1cccs1)(F)(F)F | 5 | 5 | [0.09734769 0.50976562 0.19469538 0.55664062] | [0.09458213 0.51171875 0.90655035 0.67890625] | 13C NMR | 150 MHz | CDCl3 | 165.9, 129.3, 127.3, 127.0, 123.0 (q, J = 278.6 Hz), 53.2, 50.8 (q, J = 30.7 Hz) | null | [(165.9, None, None), (129.3, None, None), (127.3, None, None), (127.0, None, None), (123.0, 'q', 278.6), (53.2, None, None), (50.8, 'q', 30.7)] | 8 | 8 | 7 |
10.1002_anie.201902779 | C(C(C(OC)=O)c1cccs1)(F)(F)F | 5 | 5 | [0.09734769 0.50976562 0.19469538 0.55664062] | [0.09458213 0.51171875 0.90655035 0.67890625] | 19F NMR | 570 MHz | CDCl3 | -67.4 (s) | null | [(-67.4, None, None)] | 3 | 1 | 1 |
10.1002_anie.201902779 | c1(Oc2cccc(C(C(=O)O)C(F)(F)F)c2)ccccc1 | 6 | 6 | [0.09831563 0.06953125 0.23548738 0.1359375 ] | [0.09236968 0.07050781 0.90489102 0.20078125] | 13C NMR | 150 MHz | CDCl3 | 172.1, 157.9, 156.4, 130.3, 130.2, 129.9, 123.9, 123.9, 123.2 (q, J = 278.2 Hz), 119.8, 119.3, 119.2, 55.1 (q, J = 29.2 Hz) | null | [(172.1, None, None), (157.9, None, None), (156.4, None, None), (130.3, None, None), (130.2, None, None), (129.9, None, None), (123.9, None, None), (123.9, None, None), (123.2, 'q', 278.2), (119.8, None, None), (119.3, None, None), (119.2, None, None), (55.1, 'q', 29.2)] | 15 | 13 | 13 |
10.1002_anie.201902779 | c1(Oc2cccc(C(C(=O)O)C(F)(F)F)c2)ccccc1 | 6 | 6 | [0.09831563 0.06953125 0.23548738 0.1359375 ] | [0.09236968 0.07050781 0.90489102 0.20078125] | 19F NMR | 570 MHz | CDCl3 | -66.3 (s) | null | [(-66.3, None, None)] | 3 | 1 | 1 |
10.1002_anie.201902779 | c1(C(=O)c2cccc(C(C(=O)O)C(F)(F)F)c2)ccccc1 | 6 | 6 | [0.09796994 0.22148438 0.24447545 0.28867188] | [0.09347591 0.22382812 0.90544413 0.39179687] | 13C NMR | 150 MHz | CDCl3 | 196.4, 170.3, 138.1, 136.8, 133.3, 131.3, 131.1, 130.2, 129.3, 129.1, 128.4, 123.3 (q, J = 278.2 Hz), 55.0 (q, J = 29.7 Hz) | null | [(196.4, None, None), (170.3, None, None), (138.1, None, None), (136.8, None, None), (133.3, None, None), (131.3, None, None), (131.1, None, None), (130.2, None, None), (129.3, None, None), (129.1, None, None), (128.4, None, None), (123.3, 'q', 278.2), (55.0, 'q', 29.7)] | 16 | 14 | 13 |
10.1002_anie.201902779 | c1(C(=O)c2cccc(C(C(=O)O)C(F)(F)F)c2)ccccc1 | 6 | 6 | [0.09796994 0.22148438 0.24447545 0.28867188] | [0.09347591 0.22382812 0.90544413 0.39179687] | 19F NMR | 570 MHz | CDCl3 | -66.3 (s) | null | [(-66.3, None, None)] | 3 | 1 | 1 |
10.1039_c1ob05854a | c1(C2(c3ccccc3)OC2/C=C/C=O)ccccc1 | 4 | 4 | [0.15078323 0.68281254 0.27615977 0.73046882] | [0.14857395 0.73515628 0.84946742 0.84296879] | 1H NMR | 400 MHz | CDCl3 | 9.39 (d, J = 7.6 Hz, 1H), 7.39-7.43 (m, 5H), 7.34-7.36 (m, 5H), 6.39 (dd, J = 16.0, 7.6 Hz, 1H), 6.26 (dd, J = 16.0, 7.6 Hz, 1H), 4.00 (d, J = 7.6 Hz, 1H) | null | [('d', ['7.6Hz'], '1H', 9.39, 9.39), ('m', [], '5H', 7.43, 7.39), ('m', [], '5H', 7.36, 7.34), ('dd', ['16.0Hz', '7.6Hz'], '1H', 6.39, 6.39), ('dd', ['16.0Hz', '7.6Hz'], '1H', 6.26, 6.26), ('d', ['7.6Hz'], '1H', 4.0, 4.0)] | 14 | 7 | 14 |
10.1039_c1ob05854a | c1(C2(c3ccccc3)OC2/C=C/C=O)ccccc1 | 4 | 4 | [0.15078323 0.68281254 0.27615977 0.73046882] | [0.14857395 0.73515628 0.84946742 0.84296879] | 13C NMR | 100 MHz | CDCl3 | 192.3, 150.6, 139.4, 135.7, 135.4, 128.7, 128.5, 128.5, 128.4, 128.3, 128.2, 128.1, 126.5, 68.9, 64.8 | null | [(192.3, None, None), (150.6, None, None), (139.4, None, None), (135.7, None, None), (135.4, None, None), (128.7, None, None), (128.5, None, None), (128.5, None, None), (128.4, None, None), (128.3, None, None), (128.2, None, None), (128.1, None, None), (126.5, None, None), (68.9, None, None), (64.8, None, None)] | 17 | 9 | 15 |
10.1039_c1ob05854a | O=C1C=CCC(c2ccccc2)O1 | 6 | 6 | [0.14995474 0.4402344 0.24329674 0.50976566] | [0.14857395 0.53203128 0.85057205 0.62109375] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.42 (m, 5H), 6.95-7.00 (m, 1H), 6.14 (d, J = 8.8 Hz, 1H), 5.46 (dd, J = 10.8, 5.2 Hz, 1H), 2.59-2.71 (m, 2H) | null | [('m', [], '5H', 7.42, 7.33), ('m', [], '1H', 7.0, 6.95), ('d', ['8.8Hz'], '1H', 6.14, 6.14), ('dd', ['10.8Hz', '5.2Hz'], '1H', 5.46, 5.46), ('m', [], '2H', 2.71, 2.59)] | 10 | 7 | 10 |
10.1039_c1ob05854a | O=C1C=CCC(c2ccccc2)O1 | 6 | 6 | [0.14995474 0.4402344 0.24329674 0.50976566] | [0.14857395 0.53203128 0.85057205 0.62109375] | 13C NMR | 100 MHz | CDCl3 | 164.0, 144.9, 138.4, 128.6, 128.5, 126.0, 121.6, 79.2, 31.6 | null | [(164.0, None, None), (144.9, None, None), (138.4, None, None), (128.6, None, None), (128.5, None, None), (126.0, None, None), (121.6, None, None), (79.2, None, None), (31.6, None, None)] | 11 | 9 | 9 |
10.1039_c1ob05854a | O=C1CC=CC(c2ccccc2)O1 | 6 | 6 | [0.14967859 0.625 0.24357291 0.69531257] | [0.14802163 0.71640631 0.84781045 0.78828129] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.42 (m, 5H), 6.00-6.06 (m, 3H), 3.81 (s, 2H) | null | [('m', [], '5H', 7.42, 7.35), ('m', [], '3H', 6.06, 6.0), ('s', [], '2H', 3.81, 3.81)] | 10 | 7 | 10 |
10.1039_c1ob05854a | O=C1C=CCC(c2ccc(Cl)cc2)O1 | 6 | 7 | [0.15133554 0.79921876 0.2745028 0.87421879] | [0.0055232 0.00126953 0.85388599 0.02875977] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.40 (m, 4H), 6.94-6.99 (m,1 H), 6.14 (dt, J = 10.0, 1.6 Hz, 1H), 5.43 (t, J = 8.0 Hz, 1H), 2.59-2.63 (m, 2H) | null | [('m', [], '4H', 7.4, 7.34), ('m', [], '1H', 6.99, 6.94), ('dt', ['10.0Hz', '1.6Hz'], '1H', 6.14, 6.14), ('t', ['8.0Hz'], '1H', 5.43, 5.43), ('m', [], '2H', 2.63, 2.59)] | 9 | 6 | 9 |
10.1039_c1ob05854a | O=C1C=CCC(c2ccc(Cl)cc2)O1 | 6 | 7 | [0.15133554 0.79921876 0.2745028 0.87421879] | [0.0055232 0.00126953 0.85388599 0.02875977] | 13C NMR | 100 MHz | CDCl3 | 163.7, 144.7, 137.0, 134.4, 128.8, 127.4,121.7, 78.4, 31.6 | null | [(163.7, None, None), (144.7, None, None), (137.0, None, None), (134.4, None, None), (128.8, None, None), (127.4, None, None), (121.7, None, None), (78.4, None, None), (31.6, None, None)] | 11 | 9 | 9 |
10.1039_c1ob05854a | O=C1C=CCC(c2ccc(Br)cc2)O1 | 7 | 7 | [0.15050707 0.39218752 0.27229351 0.46718751] | [0.14857395 0.49453126 0.84946742 0.58359377] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 8.4 Hz, 2H), 7.29 (d, J = 8.4 Hz, 2H), 6.95-6.99 (m, 1H), 6.14 (dd, J = 9.6, 0.8 Hz, 1H), 5.42 (t, J = 8.0 Hz, 1H), 2.59-2.62 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 7.52, 7.52), ('d', ['8.4Hz'], '2H', 7.29, 7.29), ('m', [], '1H', 6.99, 6.95), ('dd', ['9.6Hz', '0.8Hz'], '1H', 6.14, 6.14), ('t', ['8.0Hz'], '1H', 5.42, 5.42), ('m', [], '2H', 2.62, 2.59)] | 9 | 6 | 9 |
10.1039_c1ob05854a | O=C1C=CCC(c2ccc(Br)cc2)O1 | 7 | 7 | [0.15050707 0.39218752 0.27229351 0.46718751] | [0.14857395 0.49453126 0.84946742 0.58359377] | 13C NMR | 100 MHz | CDCl3 | 163.7, 144.7, 137.5, 131.8, 127.7, 122.6, 121.7, 78.5, 31.6 | null | [(163.7, None, None), (144.7, None, None), (137.5, None, None), (131.8, None, None), (127.7, None, None), (122.6, None, None), (121.7, None, None), (78.5, None, None), (31.6, None, None)] | 11 | 9 | 9 |
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