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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccc(C(C)=O)cc2)cc1 | 23 | 23 | [0.39435614 0.77226565 0.6009236 0.83750006] | [0.09278968 0.86328132 0.90249011 0.92421876] | 1H NMR | 600 MHz | CDCl3 | 8.14 (d, J = 8.4 Hz, 2H), 8.05 (d, J = 8.4 Hz, 2H), 7.71 (d, J = 8.4 Hz, 2H), 7.69 (d, J = 8.4 Hz, 2H), 4.41 (q, J = 7.1 Hz, 2H), 2.64 (s, 3H), 1.42 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 8.14, 8.14), ('d', ['8.4Hz'], '2H', 8.05, 8.05), ('d', ['8.4Hz'], '2H', 7.71, 7.71), ('d', ['8.4Hz'], '2H', 7.69, 7.69), ('q', ['7.1Hz'], '2H', 4.41, 4.41), ('s', [], '3H', 2.64, 2.64), ('t', ['7.1Hz'], '3H', 1.42, 1.42)] | 16 | 7 | 16 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccc(C(C)=O)cc2)cc1 | 23 | 23 | [0.39435614 0.77226565 0.6009236 0.83750006] | [0.09278968 0.86328132 0.90249011 0.92421876] | 13C NMR | 151 MHz | CDCl3 | 197.7 , 166.4 , 144.7 , 144.3 , 136.7 , 136.7 , 130.3 , 129.1 , 127.6 , 127.3 , 61.2 , 26.8 , 14.5 | null | [(197.7, None, None), (166.4, None, None), (144.7, None, None), (144.3, None, None), (136.7, None, None), (136.7, None, None), (130.3, None, None), (129.1, None, None), (127.6, None, None), (127.3, None, None), (61.2, None, None), (26.8, None, None), (14.5, None, None)] | 17 | 13 | 13 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccc(C=O)cc2)cc1 | 24 | 24 | [0.39546077 0.23769533 0.59981898 0.30371096] | [0.09168504 0.32929688 0.90249011 0.39101564] | 1H NMR | 600 MHz | CDCl3 | 10.07 (s, 1H), 8.15 (d, J = 8.4 Hz, 2H), 7.98 (d, J = 8.2 Hz, 2H), 7.78 (d, J = 8.2 Hz, 2H), 7.70 (d, J = 8.4 Hz, 2H), 4.41 (q, J = 7.1 Hz, 2H), 1.42 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 10.07, 10.07), ('d', ['8.4Hz'], '2H', 8.15, 8.15), ('d', ['8.2Hz'], '2H', 7.98, 7.98), ('d', ['8.2Hz'], '2H', 7.78, 7.78), ('d', ['8.4Hz'], '2H', 7.7, 7.7), ('q', ['7.1Hz'], '2H', 4.41, 4.41), ('t', ['7.1Hz'], '3H', 1.42, 1.42)] | 14 | 7 | 14 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccc(C=O)cc2)cc1 | 24 | 24 | [0.39546077 0.23769533 0.59981898 0.30371096] | [0.09168504 0.32929688 0.90249011 0.39101564] | 13C NMR | 151 MHz | CDCl3 | 191.9 , 166.4 , 146.07 , 144.1 , 135.9 , 130.5 , 130.4 , 130.4 , 128.0 , 127.4 , 61.3 , 14.5 | null | [(191.9, None, None), (166.4, None, None), (146.07, None, None), (144.1, None, None), (135.9, None, None), (130.5, None, None), (130.4, None, None), (130.4, None, None), (128.0, None, None), (127.4, None, None), (61.3, None, None), (14.5, None, None)] | 16 | 12 | 12 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2csc(C=O)c2)cc1 | 24 | 24 | [0.41092572 0.57070314 0.58490636 0.63632818] | [0.09223736 0.66289065 0.90359469 0.72695314] | 1H NMR | 600 MHz | CDCl3 | 9.98 (s, 1H), 8.10 (d, J = 8.4 Hz, 2H), 8.07 (s, 1H), 7.95 (s, 1H), 7.65 (d, J = 8.4 Hz, 2H), 4.40 (q, J = 7.1 Hz, 2H), 1.41 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 9.98, 9.98), ('d', ['8.4Hz'], '2H', 8.1, 8.1), ('s', [], '1H', 8.07, 8.07), ('s', [], '1H', 7.95, 7.95), ('d', ['8.4Hz'], '2H', 7.65, 7.65), ('q', ['7.1Hz'], '2H', 4.4, 4.4), ('t', ['7.1Hz'], '3H', 1.41, 1.41)] | 12 | 7 | 12 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2csc(C=O)c2)cc1 | 24 | 24 | [0.41092572 0.57070314 0.58490636 0.63632818] | [0.09223736 0.66289065 0.90359469 0.72695314] | 13C NMR | 151 MHz | CDCl3 | 183.0 , 166.2 , 144.9 , 142.6 , 138.5 , 134.6 , 130.9 , 130.5 , 130.0 , 126.2 , 61.3 , 14.5 | null | [(183.0, None, None), (166.2, None, None), (144.9, None, None), (142.6, None, None), (138.5, None, None), (134.6, None, None), (130.9, None, None), (130.5, None, None), (130.0, None, None), (126.2, None, None), (61.3, None, None), (14.5, None, None)] | 14 | 12 | 12 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 | 25 | 25 | [0.38993757 0.10058595 0.60423754 0.16464844] | [0.09223736 0.19160157 0.90359469 0.25332033] | 1H NMR | 600 MHz | CDCl3 | 8.32 (d, J = 8.7 Hz, 2H), 8.16 (d, J = 8.3 Hz, 2H), 7.77 (d, J = 8.8 Hz, 2H), 7.69 (d, J = 8.3 Hz, 2H), 4.42 (q, J = 7.1 Hz, 2H), 1.42 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.7Hz'], '2H', 8.32, 8.32), ('d', ['8.3Hz'], '2H', 8.16, 8.16), ('d', ['8.8Hz'], '2H', 7.77, 7.77), ('d', ['8.3Hz'], '2H', 7.69, 7.69), ('q', ['7.1Hz'], '2H', 4.42, 4.42), ('t', ['7.1Hz'], '3H', 1.42, 1.42)] | 13 | 6 | 13 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 | 25 | 25 | [0.38993757 0.10058595 0.60423754 0.16464844] | [0.09223736 0.19160157 0.90359469 0.25332033] | 13C NMR | 151 MHz | CDCl3 | 166.2 , 147.7 , 146.5 , 143.0 , 130.9 , 130.5 , 128.2 , 127.5 , 124.3 , 61.4 , 14.5 | null | [(166.2, None, None), (147.7, None, None), (146.5, None, None), (143.0, None, None), (130.9, None, None), (130.5, None, None), (128.2, None, None), (127.5, None, None), (124.3, None, None), (61.4, None, None), (14.5, None, None)] | 15 | 11 | 11 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2cncnc2)cc1 | 25 | 25 | [0.41479195 0.50664065 0.5799355 0.57226566] | [0.09168504 0.59843753 0.90359469 0.65937504] | 1H NMR | 600 MHz | CDCl3 | 9.24 (s, 1H), 8.98 (s, 2H), 8.18 (d, J = 8.2 Hz, 2H), 7.65 (d, J = 8.3 Hz, 2H), 4.41 (q, J = 7.1 Hz, 2H), 1.41 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 9.24, 9.24), ('s', [], '2H', 8.98, 8.98), ('d', ['8.2Hz'], '2H', 8.18, 8.18), ('d', ['8.3Hz'], '2H', 7.65, 7.65), ('q', ['7.1Hz'], '2H', 4.41, 4.41), ('t', ['7.1Hz'], '3H', 1.41, 1.41)] | 12 | 6 | 12 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2cncnc2)cc1 | 25 | 25 | [0.41479195 0.50664065 0.5799355 0.57226566] | [0.09168504 0.59843753 0.90359469 0.65937504] | 13C NMR | 151 MHz | CDCl3 | 166.0 , 158.1 , 155.1 , 138.6 , 133.5 , 131.1 , 130.7 , 127.0 , 61.4 , 14.4 | null | [(166.0, None, None), (158.1, None, None), (155.1, None, None), (138.6, None, None), (133.5, None, None), (131.1, None, None), (130.7, None, None), (127.0, None, None), (61.4, None, None), (14.4, None, None)] | 13 | 10 | 10 |
10.1002_anie.201107623 | c1ccc(CN2C(=O)[C@H](CC=C)N(Cc3ccccc3)C(=O)C2)cc1 | 2 | 2 | [0.09637975 0.27089845 0.18889328 0.32988284] | [0.08616185 0.19765626 0.91022256 0.70781253] | 1H NMR | 600 MHz | CDCl3 | 7.38-7.24 (m, 10 H), 5.64 (ddt, J = 17.5, 10.1, 7.5 Hz, 1 H), 5.29 (d, J = 14.9 Hz, 1 H), 5.13 (dd, J = 17.1, 1.3 Hz, 1 H), 5.08 (dd, J = 10.1, 0.8 Hz, 1 H), 4.88 (d, J = 14.4 Hz, 1 H), 4.28 (d, J = 14.4 Hz, 1 H), 4.03 (dd, J = 9.8, 4.9 Hz, 2 H), 3.95 (d, J = 17.5 Hz, 1 H), 3.81 (d, J = 17.5 Hz, 1 H), 2.67 (dd, J = 7.4... | null | [('m', [], '10H', 7.38, 7.24), ('ddt', ['17.5Hz', '10.1Hz', '7.5Hz'], '1H', 5.64, 5.64), ('d', ['14.9Hz'], '1H', 5.29, 5.29), ('dd', ['17.1Hz', '1.3Hz'], '1H', 5.13, 5.13), ('dd', ['10.1Hz', '0.8Hz'], '1H', 5.08, 5.08), ('d', ['14.4Hz'], '1H', 4.88, 4.88), ('d', ['14.4Hz'], '1H', 4.28, 4.28), ('dd', ['9.8Hz', '4.9Hz'],... | 22 | 13 | 22 |
10.1002_anie.201107623 | c1ccc(CN2C(=O)[C@H](CC=C)N(Cc3ccccc3)C(=O)C2)cc1 | 2 | 2 | [0.09637975 0.27089845 0.18889328 0.32988284] | [0.08616185 0.19765626 0.91022256 0.70781253] | 13C NMR | 150 MHz | CDCl3 | 165.9, 164.3, 135.3, 130.7, 128.9, 128.8, 128.55, 128.54, 128.53, 128.38, 128.37, 128.36, 128.19, 128.14, 121.0, 59.0, 49.5, 49.2, 47.1, 36.0 | null | [(165.9, None, None), (164.3, None, None), (135.3, None, None), (130.7, None, None), (128.9, None, None), (128.8, None, None), (128.55, None, None), (128.54, None, None), (128.53, None, None), (128.38, None, None), (128.37, None, None), (128.36, None, None), (128.19, None, None), (128.14, None, None), (121.0, None, Non... | 21 | 17 | 20 |
10.1002_anie.201107623 | C[Si](C)(C)N([Si](C)(C)C)SSSSN([Si](C)(C)C)[Si](C)(C)C | 10 | 10 | [0.09182312 0.28554689 0.24343483 0.32695315] | [0.08560953 0.19521486 0.90911788 0.57968752] | 1H NMR | 500 MHz | CDCl3 | 0.26 (s, 36 H) | null | [('s', [], '36H', 0.26, 0.26)] | 36 | 1 | 36 |
10.1002_anie.201107623 | C[Si](C)(C)N([Si](C)(C)C)SSSSN([Si](C)(C)C)[Si](C)(C)C | 10 | 10 | [0.09182312 0.28554689 0.24343483 0.32695315] | [0.08560953 0.19521486 0.90911788 0.57968752] | 13C NMR | 125 MHz | CDCl3 | 2.3(6C) | null | [(2.3, None, None)] | 12 | 1 | 1 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccccc1)c1ccccc1 | 0 | 0 | [0.1502309 0.66210938 0.30101414 0.72382817] | [0.14581235 0.65781256 0.84836274 0.77265629] | 1H NMR | 500 MHz | CDCl3 | 7.98 (d, J = 8.0 Hz, 4H), 7.67 (t, J = 8.0 Hz, 2H), 7.52 (t, J = 7.0 Hz, 4H) | null | [('d', ['8.0Hz'], '4H', 7.98, 7.98), ('t', ['8.0Hz'], '2H', 7.67, 7.67), ('t', ['7.0Hz'], '4H', 7.52, 7.52)] | 10 | 3 | 10 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccccc1)c1ccccc1 | 0 | 0 | [0.1502309 0.66210938 0.30101414 0.72382817] | [0.14581235 0.65781256 0.84836274 0.77265629] | 13C NMR | 125 MHz | CDCl3 | 194.6, 134.9, 132.9, 129.9, 129.0 | null | [(194.6, None, None), (134.9, None, None), (132.9, None, None), (129.9, None, None), (129.0, None, None)] | 14 | 5 | 5 |
10.1002_ejoc.202000795 | Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1 | 0 | 0 | [0.1502309 0.82500003 0.34188579 0.88750003] | [0.33912419 0.82187506 0.84836274 0.87187503] | 1H NMR | 500 MHz | CDCl3 | 7.86 (d, J = 8.0 Hz, 4H), 7.30 (d, J = 8.5 Hz, 4H), 2.43 (s, 6H) | null | [('d', ['8.0Hz'], '4H', 7.86, 7.86), ('d', ['8.5Hz'], '4H', 7.3, 7.3), ('s', [], '6H', 2.43, 2.43)] | 14 | 3 | 14 |
10.1002_ejoc.202000795 | Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1 | 0 | 0 | [0.1502309 0.82500003 0.34188579 0.88750003] | [0.33912419 0.82187506 0.84836274 0.87187503] | 13C NMR | 125 MHz | CDCl3 | 194.5, 146.1, 130.6, 130.0, 129.7, 21.9 | null | [(194.5, None, None), (146.1, None, None), (130.6, None, None), (130.0, None, None), (129.7, None, None), (21.9, None, None)] | 16 | 6 | 6 |
10.1002_ejoc.202000795 | COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1 | 1 | 1 | [0.1509213 0.18964844 0.40043165 0.26113283] | [0.14857395 0.18496095 0.85222902 0.33144533] | 1H NMR | 500 MHz | CDCl3 | 7.94 (d, J = 9.0 Hz, 4H), 6.96 (d, J = 9.0 Hz, 4H), 3.87 (s, 6H) | null | [('d', ['9.0Hz'], '4H', 7.94, 7.94), ('d', ['9.0Hz'], '4H', 6.96, 6.96), ('s', [], '6H', 3.87, 3.87)] | 14 | 3 | 14 |
10.1002_ejoc.202000795 | COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1 | 1 | 1 | [0.1509213 0.18964844 0.40043165 0.26113283] | [0.14857395 0.18496095 0.85222902 0.33144533] | 13C NMR | 125 MHz | CDCl3 | 193.5, 164.8, 132.3, 126.1, 114.2, 55.6 | null | [(193.5, None, None), (164.8, None, None), (132.3, None, None), (126.1, None, None), (114.2, None, None), (55.6, None, None)] | 16 | 6 | 6 |
10.1002_ejoc.202000795 | Cc1ccc(C(=O)C(=O)c2ccccc2)cc1 | 1 | 1 | [0.14995474 0.3855469 0.32117378 0.4480469 ] | [0.33470563 0.38183597 0.84725811 0.46328126] | 1H NMR | 500 MHz | CDCl3 | 7.96 (d, J = 7.5 Hz, 2H), 7.87 (d, J = 8.0 Hz, 2H), 7.64 (t, J = 7.5 Hz, 1H), 7.50 (t, J = 7.0 Hz, 2H), 7.30 (d, J = 7.5 Hz, 2H), 2.43 (s, 3H) | null | [('d', ['7.5Hz'], '2H', 7.96, 7.96), ('d', ['8.0Hz'], '2H', 7.87, 7.87), ('t', ['7.5Hz'], '1H', 7.64, 7.64), ('t', ['7.0Hz'], '2H', 7.5, 7.5), ('d', ['7.5Hz'], '2H', 7.3, 7.3), ('s', [], '3H', 2.43, 2.43)] | 12 | 6 | 12 |
10.1002_ejoc.202000795 | Cc1ccc(C(=O)C(=O)c2ccccc2)cc1 | 1 | 1 | [0.14995474 0.3855469 0.32117378 0.4480469 ] | [0.33470563 0.38183597 0.84725811 0.46328126] | 13C NMR | 125 MHz | CDCl3 | 194.7, 194.3, 146.2, 134.8, 133.0, 130.5, 129.9, 129.8, 129.7, 128.9, 21.9 | null | [(194.7, None, None), (194.3, None, None), (146.2, None, None), (134.8, None, None), (133.0, None, None), (130.5, None, None), (129.9, None, None), (129.8, None, None), (129.7, None, None), (128.9, None, None), (21.9, None, None)] | 15 | 11 | 11 |
10.1002_ejoc.202000795 | COc1ccc(C(=O)C(=O)c2ccccc2)cc1 | 1 | 1 | [0.14995474 0.58320317 0.34989441 0.65039062] | [0.1474693 0.5777344 0.84781045 0.72578129] | 1H NMR | 500 MHz | CDCl3 | 8.02-7.92 (m, 4H), 7.64 (t, J = 8.0 Hz, 1H), 7.50 (t, J = 8.0 Hz, 2H), 6.97 (d, J = 9.0 Hz, 2H), 3.88 (s, 3H) | null | [('m', [], '4H', 8.02, 7.92), ('t', ['8.0Hz'], '1H', 7.64, 7.64), ('t', ['8.0Hz'], '2H', 7.5, 7.5), ('d', ['9.0Hz'], '2H', 6.97, 6.97), ('s', [], '3H', 3.88, 3.88)] | 12 | 6 | 12 |
10.1002_ejoc.202000795 | COc1ccc(C(=O)C(=O)c2ccccc2)cc1 | 1 | 1 | [0.14995474 0.58320317 0.34989441 0.65039062] | [0.1474693 0.5777344 0.84781045 0.72578129] | 13C NMR | 125 MHz | CDCl3 | 194.8, 193.1, 165.0, 134.7, 133.1, 132.3, 129.8, 128.9, 126.0, 114.3, 55.6 | null | [(194.8, None, None), (193.1, None, None), (165.0, None, None), (134.7, None, None), (133.1, None, None), (132.3, None, None), (129.8, None, None), (128.9, None, None), (126.0, None, None), (114.3, None, None), (55.6, None, None)] | 15 | 11 | 11 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1 | 1 | 1 | [0.1516117 0.77890631 0.33387714 0.84609376] | [0.35127521 0.77500006 0.84836274 0.85625003] | 1H NMR | 500 MHz | CDCl3 | 7.97 (d, J = 7.5 Hz, 2H), 7.92 (d, J = 8.5 Hz, 2H), 7.67 (t, J = 7.5 Hz, 1H), 7.57-7.44 (m, 4H) | null | [('d', ['7.5Hz'], '2H', 7.97, 7.97), ('d', ['8.5Hz'], '2H', 7.92, 7.92), ('t', ['7.5Hz'], '1H', 7.67, 7.67), ('m', [], '4H', 7.57, 7.44)] | 9 | 5 | 9 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1 | 1 | 1 | [0.1516117 0.77890631 0.33387714 0.84609376] | [0.35127521 0.77500006 0.84836274 0.85625003] | 13C NMR | 125 MHz | CDCl3 | 193.8, 193.0, 141.5, 135.0, 132.7, 131.2, 131.2, 129.9, 129.4, 129.0 | null | [(193.8, None, None), (193.0, None, None), (141.5, None, None), (135.0, None, None), (132.7, None, None), (131.2, None, None), (131.2, None, None), (129.9, None, None), (129.4, None, None), (129.0, None, None)] | 14 | 10 | 10 |
10.1002_ejoc.202000795 | COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 | 2 | 2 | [0.14967859 0.18945314 0.37557727 0.25664064] | [0.14912627 0.18466797 0.85167668 0.36445313] | 1H NMR | 500 MHz | CDCl3 | 8.22-8.13 (m, 2H), 8.05 (d, J = 8.5 Hz, 2H), 8.01-7.95 (m, 2H), 7.68 (t, J = 7.5 Hz, 1H), 7.53 (t, J = 8.0 Hz, 2H), 3.96 (s, 3H) | null | [('m', [], '2H', 8.22, 8.13), ('d', ['8.5Hz'], '2H', 8.05, 8.05), ('m', [], '2H', 8.01, 7.95), ('t', ['7.5Hz'], '1H', 7.68, 7.68), ('t', ['8.0Hz'], '2H', 7.53, 7.53), ('s', [], '3H', 3.96, 3.96)] | 12 | 6 | 12 |
10.1002_ejoc.202000795 | COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 | 2 | 2 | [0.14967859 0.18945314 0.37557727 0.25664064] | [0.14912627 0.18466797 0.85167668 0.36445313] | 13C NMR | 125 MHz | CDCl3 | 193.8, 193.6, 165.8, 136.0, 135.3, 135.1, 132.6, 130.1, 129.9, 129.7, 129.1, 52.6 | null | [(193.8, None, None), (193.6, None, None), (165.8, None, None), (136.0, None, None), (135.3, None, None), (135.1, None, None), (132.6, None, None), (130.1, None, None), (129.9, None, None), (129.7, None, None), (129.1, None, None), (52.6, None, None)] | 16 | 12 | 12 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccccc1Cl)c1ccccc1 | 2 | 2 | [0.15050707 0.41953127 0.3004618 0.48203127] | [0.14636467 0.41406254 0.84836274 0.56093751] | 1H NMR | 500 MHz | CDCl3 | 8.04 (d, J = 8.0 Hz, 2H), 7.91 (d, J = 8.0 Hz, 1H), 7.66 (t, J = 7.5 Hz, 1H), 7.55-7.51 (m, 3H), 7.44 (t, J = 7.5 Hz, 2H) | null | [('d', ['8.0Hz'], '2H', 8.04, 8.04), ('d', ['8.0Hz'], '1H', 7.91, 7.91), ('t', ['7.5Hz'], '1H', 7.66, 7.66), ('m', [], '3H', 7.55, 7.51), ('t', ['7.5Hz'], '2H', 7.44, 7.44)] | 9 | 7 | 9 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccccc1Cl)c1ccccc1 | 2 | 2 | [0.15050707 0.41953127 0.3004618 0.48203127] | [0.14636467 0.41406254 0.84836274 0.56093751] | 13C NMR | 125 MHz | CDCl3 | 193.7, 192.0, 134.6, 134.5, 134.0, 133.8, 132.4, 132.1, 130.5, 130.2, 128.9, 127.3 | null | [(193.7, None, None), (192.0, None, None), (134.6, None, None), (134.5, None, None), (134.0, None, None), (133.8, None, None), (132.4, None, None), (132.1, None, None), (130.5, None, None), (130.2, None, None), (128.9, None, None), (127.3, None, None)] | 14 | 12 | 12 |
10.1002_ejoc.202000795 | Cc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1 | 2 | 2 | [0.15078323 0.61484381 0.35624609 0.68125006] | [0.14967859 0.61093756 0.84946742 0.75742193] | 1H NMR | 500 MHz | CDCl3 | 7.84 (d, J = 8.5 Hz, 2H), 7.78 (d, J = 8.0 Hz, 2H), 7.41 (d, J = 8.5 Hz, 2H), 7.24 (d, J = 8.0 Hz, 2H), 2.37 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.84, 7.84), ('d', ['8.0Hz'], '2H', 7.78, 7.78), ('d', ['8.5Hz'], '2H', 7.41, 7.41), ('d', ['8.0Hz'], '2H', 7.24, 7.24), ('s', [], '3H', 2.37, 2.37)] | 11 | 5 | 11 |
10.1002_ejoc.202000795 | Cc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1 | 2 | 2 | [0.15078323 0.61484381 0.35624609 0.68125006] | [0.14967859 0.61093756 0.84946742 0.75742193] | 13C NMR | 125 MHz | CDCl3 | 193.6, 193.2, 146.4, 141.4, 131.4, 131.2, 130.3, 130.0, 129.8, 129.4, 21.9 | null | [(193.6, None, None), (193.2, None, None), (146.4, None, None), (141.4, None, None), (131.4, None, None), (131.2, None, None), (130.3, None, None), (130.0, None, None), (129.8, None, None), (129.4, None, None), (21.9, None, None)] | 15 | 11 | 11 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 | 2 | 2 | [0.15119747 0.81328128 0.36011232 0.88515626] | [0.37557727 0.80781254 0.84946742 0.88906251] | 1H NMR | 500 MHz | CDCl3 | 8.06-7.98 (m, 2H), 7.92 (d, J = 8.5 Hz, 2H), 7.50 (d, J = 8.5 Hz, 2H), 7.20 (t, J = 8.5 Hz, 2H) | null | [('m', [], '2H', 8.06, 7.98), ('d', ['8.5Hz'], '2H', 7.92, 7.92), ('d', ['8.5Hz'], '2H', 7.5, 7.5), ('t', ['8.5Hz'], '2H', 7.2, 7.2)] | 8 | 4 | 8 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 | 2 | 2 | [0.15119747 0.81328128 0.36011232 0.88515626] | [0.37557727 0.80781254 0.84946742 0.88906251] | 13C NMR | 125 MHz | CDCl3 | 192.5, 192.0, 166.9 (d, J = 262.5 Hz), 141.7, 132.8, 132.7, 131.2, 131.1, 129.4, 129.2, 129.2, 116.5, 116.3 | null | [(192.5, None, None), (192.0, None, None), (166.9, 'd', 262.5), (141.7, None, None), (132.8, None, None), (132.7, None, None), (131.2, None, None), (131.1, None, None), (129.4, None, None), (129.2, None, None), (129.2, None, None), (116.5, None, None), (116.3, None, None)] | 14 | 10 | 13 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 | 2 | 2 | [0.15119747 0.81328128 0.36011232 0.88515626] | [0.37557727 0.80781254 0.84946742 0.88906251] | 19F NMR | 471 MHz | CDCl3 | -100.72 | null | [(-100.72, None, None)] | 1 | 1 | 1 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 | 3 | 3 | [0.15147363 0.22304689 0.36894942 0.29726564] | [0.14802163 0.21718751 0.85167668 0.43046878] | 1H NMR | 500 MHz | CDCl3 | 8.11 (d, J = 8.0 Hz, 2H), 8.06-8.03 (m, 2H), 7.79 (d, J = 8.0 Hz, 2H), 7.23-7.20 (m, 2H) | null | [('d', ['8.0Hz'], '2H', 8.11, 8.11), ('m', [], '2H', 8.06, 8.03), ('d', ['8.0Hz'], '2H', 7.79, 7.79), ('m', [], '2H', 7.23, 7.2)] | 8 | 4 | 8 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 | 3 | 3 | [0.15147363 0.22304689 0.36894942 0.29726564] | [0.14802163 0.21718751 0.85167668 0.43046878] | 13C NMR | 125 MHz | CDCl3 | 192.5, 191.6, 167.0 (d, J = 257.4 Hz), 135.9 (q, J = 32.9 Hz),135.4, 132.9 (d, J = 9.9 Hz), 130.3, 129.0 (d, J = 2.9 Hz), 126.0 (q, J = 3.5 Hz), 123.3(q, J = 271.4 Hz), 116.6, 116.4 | null | [(192.5, None, None), (191.6, None, None), (167.0, 'd', 257.4), (135.9, 'q', 32.9), (135.4, None, None), (132.9, 'd', 9.9), (130.3, None, None), (129.0, 'd', 2.9), (126.0, 'q', 3.5), (123.3, 'q', 271.4), (116.6, None, None), (116.4, None, None)] | 15 | 11 | 12 |
10.1002_ejoc.202000795 | O=C(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 | 3 | 3 | [0.15147363 0.22304689 0.36894942 0.29726564] | [0.14802163 0.21718751 0.85167668 0.43046878] | 19F NMR | 471 MHz | CDCl3 | -63.9,-100.40 | null | [(-63.9, None, None), (-100.4, None, None)] | 4 | 2 | 2 |
10.1002_ejoc.202000795 | O=C(C(=O)c1cccs1)c1ccccc1 | 3 | 3 | [0.14995474 0.48515628 0.29687175 0.54296879] | [0.14581235 0.47968754 0.84781045 0.62812504] | 1H NMR | 500 MHz | CDCl3 | 8.04 (d, J = 7.5 Hz, 2H), 7.84-7.81 (m, 2H), 7.66 (t, J = 7.0 Hz, 1H), 7.52 (t, J = 7.5 Hz, 2H), 7.19 (s, 1H) | null | [('d', ['7.5Hz'], '2H', 8.04, 8.04), ('m', [], '2H', 7.84, 7.81), ('t', ['7.0Hz'], '1H', 7.66, 7.66), ('t', ['7.5Hz'], '2H', 7.52, 7.52), ('s', [], '1H', 7.19, 7.19)] | 8 | 6 | 8 |
10.1002_ejoc.202000795 | O=C(C(=O)c1cccs1)c1ccccc1 | 3 | 3 | [0.14995474 0.48515628 0.29687175 0.54296879] | [0.14581235 0.47968754 0.84781045 0.62812504] | 13C NMR | 125 MHz | CDCl3 | 192.0, 185.6, 139.8, 136.9, 136.7, 134.9, 132.5, 130.2, 128.9, 128.8 | null | [(192.0, None, None), (185.6, None, None), (139.8, None, None), (136.9, None, None), (136.7, None, None), (134.9, None, None), (132.5, None, None), (130.2, None, None), (128.9, None, None), (128.8, None, None)] | 12 | 10 | 10 |
10.1002_ejoc.202000795 | O=C(C(=O)C1CC1)c1ccccc1 | 4 | 4 | [0.14995474 0.1248047 0.28361607 0.18300783] | [0.14526003 0.11953126 0.85333365 0.26718752] | 1H NMR | 500 MHz | CDCl3 | 7.92 (d, J = 8.0 Hz, 2H), 7.56 (t, J = 7.5 Hz, 1H), 7.43 (t, J = 8.0 Hz, 2H), 2.49-2.46 (m, 1H), 1.30-1.23 (m, 2H), 1.15-1.11 (m, 2H) | null | [('d', ['8.0Hz'], '2H', 7.92, 7.92), ('t', ['7.5Hz'], '1H', 7.56, 7.56), ('t', ['8.0Hz'], '2H', 7.43, 7.43), ('m', [], '1H', 2.49, 2.46), ('m', [], '2H', 1.3, 1.23), ('m', [], '2H', 1.15, 1.11)] | 10 | 5 | 10 |
10.1002_ejoc.202000795 | O=C(C(=O)C1CC1)c1ccccc1 | 4 | 4 | [0.14995474 0.1248047 0.28361607 0.18300783] | [0.14526003 0.11953126 0.85333365 0.26718752] | 13C NMR | 125 MHz | CDCl3 | 202.7, 192.3, 134.5, 132.1, 130.2, 128.8, 18.6, 13.2 | null | [(202.7, None, None), (192.3, None, None), (134.5, None, None), (132.1, None, None), (130.2, None, None), (128.8, None, None), (18.6, None, None), (13.2, None, None)] | 11 | 8 | 8 |
10.1002_ejoc.202000795 | CC(C)(C)C(=O)C(=O)c1ccccc1 | 4 | 4 | [0.14995474 0.31757813 0.27974982 0.37539064] | [0.14636467 0.31601565 0.84781045 0.43007814] | 1H NMR | 500 MHz | CDCl3 | 7.86-7.80 (m, 2H), 7.64 (t, J = 7.5 Hz, 1H), 7.51 (t, J = 8.0 Hz, 2H), 1.31 (s, 9H) | null | [('m', [], '2H', 7.86, 7.8), ('t', ['7.5Hz'], '1H', 7.64, 7.64), ('t', ['8.0Hz'], '2H', 7.51, 7.51), ('s', [], '9H', 1.31, 1.31)] | 14 | 4 | 14 |
10.1002_ejoc.202000795 | CC(C)(C)C(=O)C(=O)c1ccccc1 | 4 | 4 | [0.14995474 0.31757813 0.27974982 0.37539064] | [0.14636467 0.31601565 0.84781045 0.43007814] | 13C NMR | 125 MHz | CDCl3 | 210.9, 195.5, 134.6, 132.8, 129.5, 128.9, 42.7, 26.2 | null | [(210.9, None, None), (195.5, None, None), (134.6, None, None), (132.8, None, None), (129.5, None, None), (128.9, None, None), (42.7, None, None), (26.2, None, None)] | 12 | 8 | 8 |
10.1002_ejoc.202000795 | COC(=O)C(=O)c1ccccc1 | 4 | 4 | [0.15050707 0.48437504 0.28803461 0.54218754] | [0.14139379 0.48007815 0.84836274 0.59414064] | 1H NMR | 500 MHz | CDCl3 | 8.02 (d, J = 8.0 Hz, 2H), 7.67 (t, J = 8.0 Hz, 1H), 7.52 (t, J = 7.5 Hz, 2H), 3.98 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 8.02, 8.02), ('t', ['8.0Hz'], '1H', 7.67, 7.67), ('t', ['7.5Hz'], '2H', 7.52, 7.52), ('s', [], '3H', 3.98, 3.98)] | 8 | 4 | 8 |
10.1002_ejoc.202000795 | COC(=O)C(=O)c1ccccc1 | 4 | 4 | [0.15050707 0.48437504 0.28803461 0.54218754] | [0.14139379 0.48007815 0.84836274 0.59414064] | 13C NMR | 125 MHz | CDCl3 | 186.0, 164.0, 134.9, 132.3, 130.0, 128.8, 52.7 | null | [(186.0, None, None), (164.0, None, None), (134.9, None, None), (132.3, None, None), (130.0, None, None), (128.8, None, None), (52.7, None, None)] | 9 | 7 | 7 |
10.1002_ejoc.202000795 | CCN(CC)C(=O)C(=O)c1ccccc1 | 4 | 4 | [0.1502309 0.64765629 0.30073797 0.71171878] | [0.31150819 0.64375004 0.84725811 0.72578129] | 1H NMR | 500 MHz | CDCl3 | 7.94 (d, J = 7.5 Hz, 2H), 7.64 (t, J = 7.5 Hz, 1H), 7.51 (t, J = 7.5 Hz, 2H), 3.57 (q, J = 7.0 Hz, 2H), 3.25 (q, J = 7.0 Hz, 2H), 1.29 (t, J = 7.0 Hz, 3H), 1.16 (t, J = 7.0 Hz, 3H) | null | [('d', ['7.5Hz'], '2H', 7.94, 7.94), ('t', ['7.5Hz'], '1H', 7.64, 7.64), ('t', ['7.5Hz'], '2H', 7.51, 7.51), ('q', ['7.0Hz'], '2H', 3.57, 3.57), ('q', ['7.0Hz'], '2H', 3.25, 3.25), ('t', ['7.0Hz'], '3H', 1.29, 1.29), ('t', ['7.0Hz'], '3H', 1.16, 1.16)] | 15 | 5 | 15 |
10.1002_ejoc.202000795 | CCN(CC)C(=O)C(=O)c1ccccc1 | 4 | 4 | [0.1502309 0.64765629 0.30073797 0.71171878] | [0.31150819 0.64375004 0.84725811 0.72578129] | 13C NMR | 125 MHz | CDCl3 | 191.6, 166.7, 134.5, 133.2, 129.6, 128.9, 42.1, 38.7, 14.1, 12.8 | null | [(191.6, None, None), (166.7, None, None), (134.5, None, None), (133.2, None, None), (129.6, None, None), (128.9, None, None), (42.1, None, None), (38.7, None, None), (14.1, None, None), (12.8, None, None)] | 12 | 8 | 10 |
10.1002_ejoc.202000795 | c1ccc(CN(CCCC)C(=O)C(=O)c2ccccc2)cc1 | 5 | 5 | [0.14995474 0.12421876 0.3424381 0.18222657] | [0.1474693 0.11972657 0.84836274 0.39785158] | 1H NMR | 500 MHz | CDCl3 | 8.01-7.93 (m, 2H), 7.66-7.63 (m, 1H), 7.51 (t, J = 8.0 Hz, 2H), 7.41-7.36 (m, 2H), 7.36-7.23 (m, 3H), 4.76 (s, 1H), 4.39 (s, 1H), 3.51-3.38 (m, 1H), 3.19-3.00 (m, 1H), 1.65-1.58 (m, 1H), 1.53 (t, J = 7.5 Hz, 1H), 1.39-1.35 (m, 1H), 1.16-1.13 (m, 1H), 0.95 (t, J = 7.5 Hz, 1H), 0.77 (t, J = 7.5 Hz, 2H) | null | [('m', [], '2H', 8.01, 7.93), ('m', [], '1H', 7.66, 7.63), ('t', ['8.0Hz'], '2H', 7.51, 7.51), ('m', [], '2H', 7.41, 7.36), ('m', [], '3H', 7.36, 7.23), ('s', [], '1H', 4.76, 4.76), ('s', [], '1H', 4.39, 4.39), ('m', [], '1H', 3.51, 3.38), ('m', [], '1H', 3.19, 3.0), ('m', [], '1H', 1.65, 1.58), ('t', ['7.5Hz'], '1H', ... | 21 | 11 | 21 |
10.1002_ejoc.202000795 | CCCCNC(=O)C(=O)c1ccccc1 | 5 | 5 | [0.15078323 0.45156251 0.34271425 0.50937502] | [0.1474693 0.44765626 0.84836274 0.59453128] | 1H NMR | 500 MHz | CDCl3 | 8.34 (d, J = 7.5 Hz, 2H), 7.62 (t, J = 7.5 Hz, 1H), 7.48 (t, J = 7.5 Hz, 2H), 7.11 (s, 1H), 3.42-3.38 (m, 2H), 1.63-1.57 (m, 2H), 1.45-1.37 (m, 2H), 0.96 (t, J = 7.5 Hz, 3H) | null | [('d', ['7.5Hz'], '2H', 8.34, 8.34), ('t', ['7.5Hz'], '1H', 7.62, 7.62), ('t', ['7.5Hz'], '2H', 7.48, 7.48), ('s', [], '1H', 7.11, 7.11), ('m', [], '2H', 3.42, 3.38), ('m', [], '2H', 1.63, 1.57), ('m', [], '2H', 1.45, 1.37), ('t', ['7.5Hz'], '3H', 0.96, 0.96)] | 15 | 8 | 15 |
10.1002_ejoc.202000795 | CCCCNC(=O)C(=O)c1ccccc1 | 5 | 5 | [0.15078323 0.45156251 0.34271425 0.50937502] | [0.1474693 0.44765626 0.84836274 0.59453128] | 13C NMR | 125 MHz | CDCl3 | 187.9, 161.7, 134.3, 133.4, 131.2, 128.4, 39.1, 31.3, 20.0, 13.7 | null | [(187.9, None, None), (161.7, None, None), (134.3, None, None), (133.4, None, None), (131.2, None, None), (128.4, None, None), (39.1, None, None), (31.3, None, None), (20.0, None, None), (13.7, None, None)] | 12 | 10 | 10 |
10.1002_ejoc.202000795 | c1ccc(Sc2ccccc2)cc1 | 5 | 5 | [0.14967859 0.64921878 0.27892136 0.68984376] | [0.14802163 0.64375004 0.84946742 0.72500001] | 1H NMR | 500 MHz | CDCl3 | 7.34 (d, J = 7.5 Hz, 4H), 7.29 (t, J = 7.5 Hz, 4H), 7.23 (t, J = 7.0 Hz, 2H) | null | [('d', ['7.5Hz'], '4H', 7.34, 7.34), ('t', ['7.5Hz'], '4H', 7.29, 7.29), ('t', ['7.0Hz'], '2H', 7.23, 7.23)] | 10 | 3 | 10 |
10.1002_ejoc.202000795 | c1ccc(Sc2ccccc2)cc1 | 5 | 5 | [0.14967859 0.64921878 0.27892136 0.68984376] | [0.14802163 0.64375004 0.84946742 0.72500001] | 13C NMR | 125 MHz | CDCl3 | 135.7, 131.0, 129.2, 127.0 | null | [(135.7, None, None), (131.0, None, None), (129.2, None, None), (127.0, None, None)] | 12 | 4 | 4 |
10.1002_anie.201502026 | S=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)cc1 | 9 | 9 | [0.56715601 0.28242188 0.8413367 0.34492188] | [0.15035715 0.35761719 0.85128682 0.6171875 ] | 1H NMR | 300 MHz | DMSO-d6 | 7.23-7.72 (overlapped, 8H; ArH), 9.99 (brs, 2H; NH) | null | [('m', [], '8H', 7.72, 7.23), ('brs', [], '2H', 9.99, 9.99)] | 10 | 6 | 10 |
10.1002_chem.201406286 | CCOc1c(CCc2ccccc2)occ1 | 6 | 6 | [0.42307674 0.65859376 0.54016846 0.70546876] | [0.05799355 0.73203131 0.90414703 0.84921881] | 13C NMR | 125 MHz | CDCl3 | 142.4 (Ar), 141.3 (Ar), 139.3 (Ar), 139.0 (Ar), 128.1 (Ar), 127.8 (Ar), 125.5 (Ar), 103.6 (Ar), 67.4 (OCH2), 33.9 (CH2), 26.6 (CH2), 14.0 (CH2CH3) | null | [(142.4, None, None), (141.3, None, None), (139.3, None, None), (139.0, None, None), (128.1, None, None), (127.8, None, None), (125.5, None, None), (103.6, None, None), (67.4, None, None), (33.9, None, None), (26.6, None, None), (14.0, None, None)] | 14 | 12 | 12 |
10.1002_chem.201406286 | c1(CCc2occc2OC)ccccc1 | 7 | 7 | [0.45842517 0.07548829 0.57275534 0.12451173] | [0.09168504 0.15166017 0.93894312 0.33671878] | 13C NMR | 150 MHz | CDCl3 | 143.7 (Ar), 141.6 (Ar), 139.2 (Ar), 139.2 (Ar), 128.6 (Ar), 128.4 (Ar), 126.0 (Ar), 103.3 (Ar), 59.6 (OCH3), 34.4 (CH2), 27.2 (CH2) | null | [(143.7, None, None), (141.6, None, None), (139.2, None, None), (139.2, None, None), (128.6, None, None), (128.4, None, None), (126.0, None, None), (103.3, None, None), (59.6, None, None), (34.4, None, None), (27.2, None, None)] | 13 | 11 | 11 |
10.1002_chem.201406286 | c1(-c2c(OCC)cco2)ccccc1 | 8 | 8 | [0.44075095 0.42578129 0.51973265 0.47421877] | [0.05744123 0.50234376 0.90469937 0.61796878] | 13C NMR | 150 MHz | CDCl3 | 144.4 (Ar), 140.2 (Ar), 136.9 (Ar), 131.1 (Ar), 128.5 (Ar), 125.8 (Ar), 123.1 (Ar), 104.1 (Ar), 67.3 (OCH2), 15.4 (CH2CH3) | null | [(144.4, None, None), (140.2, None, None), (136.9, None, None), (131.1, None, None), (128.5, None, None), (125.8, None, None), (123.1, None, None), (104.1, None, None), (67.3, None, None), (15.4, None, None)] | 12 | 10 | 10 |
10.1002_chem.201406286 | CCOc1ccoc1-c1ccc(Br)cc1 | 9 | 9 | [0.44903575 0.07734376 0.5826971 0.14785157] | [0.09168504 0.17480471 0.93783854 0.29277345] | 13C NMR | 100 MHz | DMSO-d6 | 145.1 (Ar), 141.9 (Ar), 134.2 (Ar), 131.6 (Ar), 129.6 (Ar), 124.0 (Ar), 118.1 (Ar), 104.8 (Ar), 66.8 (OCH2), 14.9 (CH2CH3) | null | [(145.1, None, None), (141.9, None, None), (134.2, None, None), (131.6, None, None), (129.6, None, None), (124.0, None, None), (118.1, None, None), (104.8, None, None), (66.8, None, None), (14.9, None, None)] | 12 | 10 | 10 |
10.1002_chem.201406286 | O(c1ccc(-c2c(OCC)cco2)cc1)C | 9 | 9 | [0.44075095 0.33984379 0.59042955 0.41015629] | [0.09223736 0.43750004 0.93894312 0.55468754] | 13C NMR | 100 MHz | CD3OD | 157.9 (Ar), 142.7 (Ar), 139.3 (Ar), 136.9 (Ar), 128.5 (Ar), 124.0 (Ar), 113.5 (Ar), 103.8 (Ar), 66.8 (OCH2), 54.3 (OCH3), 14.2 (CH2CH3) | null | [(157.9, None, None), (142.7, None, None), (139.3, None, None), (136.9, None, None), (128.5, None, None), (124.0, None, None), (113.5, None, None), (103.8, None, None), (66.8, None, None), (54.3, None, None), (14.2, None, None)] | 13 | 11 | 11 |
10.1002_chem.201406286 | O(c1c(-c2ccccc2C)occ1)CC | 10 | 10 | [0.42942842 0.07700196 0.53105521 0.14335939] | [0.05744123 0.1709961 0.90414703 0.28828126] | 13C NMR | 100 MHz | CD3OD | 145.1 (Ar), 141.7 (Ar), 139.2 (Ar), 137.0 (Ar), 131.6 (Ar), 131.3 (Ar), 129.5 (Ar), 128.4 (Ar), 126.4 (Ar), 104.9 (Ar), 68.2 (CH2CH3), 21.1 (ArCH3), 15.5 (CH2CH3) | null | [(145.1, None, None), (141.7, None, None), (139.2, None, None), (137.0, None, None), (131.6, None, None), (131.3, None, None), (129.5, None, None), (128.4, None, None), (126.4, None, None), (104.9, None, None), (68.2, None, None), (21.1, None, None), (15.5, None, None)] | 13 | 13 | 13 |
10.1002_chem.201406286 | CCOc1ccoc1-c1ccco1 | 10 | 10 | [0.43246616 0.33593754 0.52967441 0.39921878] | [0.05744123 0.42578129 0.90359469 0.54375003] | 13C NMR | 100 MHz | CD3OD | 145.5 (Ar), 143.2 (Ar), 140.6 (Ar), 140.5 (Ar), 112.0 (Ar), 110.7 (Ar), 103.9 (Ar), 103.6 (Ar), 67.01 (OCH2), 14.0 (CH2CH3) | null | [(145.5, None, None), (143.2, None, None), (140.6, None, None), (140.5, None, None), (112.0, None, None), (110.7, None, None), (103.9, None, None), (103.6, None, None), (67.01, None, None), (14.0, None, None)] | 10 | 10 | 10 |
10.1002_chem.201406286 | CCOc1ccoc1-c1cccs1 | 10 | 10 | [0.43191387 0.59140627 0.52967441 0.65468751] | [0.05688891 0.67031251 0.90414703 0.78750001] | 13C NMR | 100 MHz | CD3OD | 142.6 (Ar), 139.9 (Ar), 134.6 (Ar), 132.3 (Ar), 126.6 (Ar), 122.1 (Ar), 120.0 (Ar), 103.7 (Ar), 67.1 (OCH2), 14.1 (CH2CH3) | null | [(142.6, None, None), (139.9, None, None), (134.6, None, None), (132.3, None, None), (126.6, None, None), (122.1, None, None), (120.0, None, None), (103.7, None, None), (67.1, None, None), (14.1, None, None)] | 10 | 10 | 10 |
10.1002_chem.201406286 | CCOc1ccoc1-c1cccnc1 | 11 | 11 | [0.46339607 0.07685548 0.56667981 0.14892579] | [0.09168504 0.15546876 0.93673386 0.18554689] | 13C NMR | 100 MHz | CD3OD | 146.5 (Ar), 145.0 (Ar), 142.9 (Ar), 142.1 (Ar), 132.9 (Ar), 129.9 (Ar), 127.8 (Ar), 123.8 (Ar), 103.6 (Ar), 67.0 (OCH2), 14.0 (CH2CH3) | null | [(146.5, None, None), (145.0, None, None), (142.9, None, None), (142.1, None, None), (132.9, None, None), (129.9, None, None), (127.8, None, None), (123.8, None, None), (103.6, None, None), (67.0, None, None), (14.0, None, None)] | 11 | 11 | 11 |
10.1002_chem.201406286 | Cc1ccc(CN2C(=O)C=CC2=O)cc1 | 23 | 23 | [0.45842517 0.26992189 0.57165071 0.36445313] | [0.09168504 0.3916016 0.93894312 0.59453128] | 1H NMR | 400 MHz | CD3OD | 7.15-7.10 (4H, m, ArH), 7.06 (2H, s, HC=CH), 4.55 (2H, s, NCH2), 2.27 (3H, s, ArCH3) | null | [('m', [], '4H', 7.15, 7.1), ('s', [], '2H', 7.06, 7.06), ('s', [], '2H', 4.55, 4.55), ('s', [], '3H', 2.27, 2.27)] | 11 | 5 | 11 |
10.1021_acs.orglett.3c03142 | Cc1cc2ccccc2[n+]([O-])c1 | 2 | 2 | [0.58490636 0.61015628 0.67217285 0.65703128] | [0.10383607 0.66953131 0.89310064 0.82109378] | 1H NMR | 400 MHz | CDCl3 | 8.68 (d, J = 8.8 Hz, 1H), 8.41 (s, 1H), 7.77 (d, J = 8.0 Hz, 1H), 7.67 (t, J = 7.6 Hz, 1H), 7.59 (t, J = 7.4 Hz, 1H), 7.52 (s, 1H), 2.44 (s, 3H) | null | [('d', ['8.8Hz'], '1H', 8.68, 8.68), ('s', [], '1H', 8.41, 8.41), ('d', ['8.0Hz'], '1H', 7.77, 7.77), ('t', ['7.6Hz'], '1H', 7.67, 7.67), ('t', ['7.4Hz'], '1H', 7.59, 7.59), ('s', [], '1H', 7.52, 7.52), ('s', [], '3H', 2.44, 2.44)] | 9 | 7 | 9 |
10.1021_acs.orglett.3c03142 | Cc1cc2ccccc2[n+]([O-])c1 | 2 | 2 | [0.58490636 0.61015628 0.67217285 0.65703128] | [0.10383607 0.66953131 0.89310064 0.82109378] | 13C NMR | 100 MHz | CDCl3 | 139.2, 136.5, 130.8, 129.8, 128.9, 128.3, 127.1, 125.2, 119.1, 18.6 | null | [(139.2, None, None), (136.5, None, None), (130.8, None, None), (129.8, None, None), (128.9, None, None), (128.3, None, None), (127.1, None, None), (125.2, None, None), (119.1, None, None), (18.6, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.3c03142 | Cc1cc2ccccc2nc1C#N | 2 | 3 | [0.55784273 0.84453128 0.65726023 0.87734376] | [0.10383607 0.0888672 0.8925483 0.22460939] | 1H NMR | 400 MHz | CDCl3 | 8.11-8.09 (m, 2H), 7.80 (d, J = 8.4 Hz, 1H), 7.77-7.73 (m, 1H), 7.65 (td, J = 7.7, 1.2 Hz, 1H), 2.70 (s, 3H) | null | [('m', [], '2H', 8.11, 8.09), ('d', ['8.4Hz'], '1H', 7.8, 7.8), ('m', [], '1H', 7.77, 7.73), ('td', ['7.7Hz', '1.2Hz'], '1H', 7.65, 7.65), ('s', [], '3H', 2.7, 2.7)] | 8 | 6 | 8 |
10.1021_acs.orglett.3c03142 | Cc1cc2ccccc2nc1C#N | 2 | 3 | [0.55784273 0.84453128 0.65726023 0.87734376] | [0.10383607 0.0888672 0.8925483 0.22460939] | 13C NMR | 100 MHz | CDCl3 | 146.2, 136.4, 134.7, 132.2, 129.9, 129.2, 129.1, 128.5, 126.8, 116.3, 18.7 | null | [(146.2, None, None), (136.4, None, None), (134.7, None, None), (132.2, None, None), (129.9, None, None), (129.2, None, None), (129.1, None, None), (128.5, None, None), (126.8, None, None), (116.3, None, None), (18.7, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2ccccc12 | 3 | 3 | [0.11032582 0.46484379 0.19317375 0.51484379] | [0.21098606 0.45859377 0.89144372 0.51796876] | 1H NMR | 300 MHz | DMSO-d6 | 14.93 (s, 1H), 8.20-8.13 (m, 2H), 8.05 (t, J = 7.7 Hz, 1H), 7.87 (t, J = 7.5 Hz, 1H) | null | [('s', [], '1H', 14.93, 14.93), ('m', [], '2H', 8.2, 8.13), ('t', ['7.7Hz'], '1H', 8.05, 8.05), ('t', ['7.5Hz'], '1H', 7.87, 7.87)] | 5 | 5 | 5 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2ccccc12 | 3 | 3 | [0.11032582 0.46484379 0.19317375 0.51484379] | [0.21098606 0.45859377 0.89144372 0.51796876] | 13C NMR | 75 MHz | DMSO-d6 | 155.8, 144.4, 135.6, 132.7, 128.0, 124.5, 120.4 | null | [(155.8, None, None), (144.4, None, None), (135.6, None, None), (132.7, None, None), (128.0, None, None), (124.5, None, None), (120.4, None, None)] | 7 | 7 | 7 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2cc(Cl)ccc12 | 3 | 3 | [0.11170662 0.56328128 0.22106588 0.61328125] | [0.23639275 0.55234377 0.89144372 0.62734376] | 1H NMR | 300 MHz | DMSO-d6 | 15.07 (s, 1H), 8.22 (dd, J = 2.0, 0.5 Hz, 1H), 8.16 (dd, J = 8.6, 0.5 Hz, 1H), 7.88 (dd, J = 8.4, 2.1 Hz, 1H) | null | [('s', [], '1H', 15.07, 15.07), ('dd', ['2.0Hz', '0.5Hz'], '1H', 8.22, 8.22), ('dd', ['8.6Hz', '0.5Hz'], '1H', 8.16, 8.16), ('dd', ['8.4Hz', '2.1Hz'], '1H', 7.88, 7.88)] | 4 | 4 | 4 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2cc(Cl)ccc12 | 3 | 3 | [0.11170662 0.56328128 0.22106588 0.61328125] | [0.23639275 0.55234377 0.89144372 0.62734376] | 13C NMR | 75 MHz | DMSO-d6 | 155.2, 145.1, 140.1, 132.9, 127.2, 126.8, 119.3 | null | [(155.2, None, None), (145.1, None, None), (140.1, None, None), (132.9, None, None), (127.2, None, None), (126.8, None, None), (119.3, None, None)] | 7 | 7 | 7 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2cc(C(F)(F)F)ccc12 | 3 | 3 | [0.10935927 0.67187507 0.22617484 0.72343753] | [0.24191594 0.66171881 0.8925483 0.73671876] | 1H NMR | 600 MHz | CDCl3 | 12.14 (s, 1H), 8.52 (d, J = 7.8 Hz, 1H), 8.49 (s, 1H), 8.05 (dd, J = 8.4, 1.2 Hz, 1H) | null | [('s', [], '1H', 12.14, 12.14), ('d', ['7.8Hz'], '1H', 8.52, 8.52), ('s', [], '1H', 8.49, 8.49), ('dd', ['8.4Hz', '1.2Hz'], '1H', 8.05, 8.05)] | 4 | 4 | 4 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2cc(C(F)(F)F)ccc12 | 3 | 3 | [0.10935927 0.67187507 0.22617484 0.72343753] | [0.24191594 0.66171881 0.8925483 0.73671876] | 13C NMR | 150 MHz | CDCl3 | 154.8, 144.3, 137.3 (JC-F= 34 Hz), 128.73, 128.70, 126.4, 126.20, 126.17, 122.9, 122.7 (JC-F= 272 Hz) | null | [(154.8, None, None), (144.3, None, None), (137.3, None, 34.0), (128.73, None, None), (128.7, None, None), (126.4, None, None), (126.2, None, None), (126.17, None, None), (122.9, None, None), (122.7, None, 272.0)] | 8 | 8 | 10 |
10.1021_acs.orglett.3c03142 | C(=O)(OC)c1ccc2c(=O)[nH]nnc2c1 | 3 | 3 | [0.10687383 0.77460942 0.24412523 0.82812507] | [0.25986633 0.77109381 0.89586224 0.83515629] | 1H NMR | 300 MHz | DMSO-d6 | 15.05 (s, 1H), 8.48 (d, J = 1.2 Hz, 1H), 8.26 (s, 2H), 3.93 (s, 3H) | null | [('s', [], '1H', 15.05, 15.05), ('d', ['1.2Hz'], '1H', 8.48, 8.48), ('s', [], '2H', 8.26, 8.26), ('s', [], '3H', 3.93, 3.93)] | 7 | 5 | 7 |
10.1021_acs.orglett.3c03142 | C(=O)(OC)c1ccc2c(=O)[nH]nnc2c1 | 3 | 3 | [0.10687383 0.77460942 0.24412523 0.82812507] | [0.25986633 0.77109381 0.89586224 0.83515629] | 13C NMR | 75 MHz | DMSO-d6 | 164.9, 155.2, 144.1, 135.7, 131.8, 128.8, 125.5, 123.4, 53.1 | null | [(164.9, None, None), (155.2, None, None), (144.1, None, None), (135.7, None, None), (131.8, None, None), (128.8, None, None), (125.5, None, None), (123.4, None, None), (53.1, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.3c03142 | COc1ccc2c(=O)[nH]nnc2c1 | 4 | 4 | [0.10763327 0.11972657 0.23142187 0.16894533] | [0.24633451 0.10937501 0.89144372 0.18457033] | 1H NMR | 300 MHz | DMSO-d6 | 14.81 (s, 1H), 8.08 (d, J = 8.7 Hz, 1H), 7.54 (d, J = 2.4 Hz, 1H), 7.39 (dd, J = 8.9, 2.5 Hz, 1H), 3.95 (s, 3H) | null | [('s', [], '1H', 14.81, 14.81), ('d', ['8.7Hz'], '1H', 8.08, 8.08), ('d', ['2.4Hz'], '1H', 7.54, 7.54), ('dd', ['8.9Hz', '2.5Hz'], '1H', 7.39, 7.39), ('s', [], '3H', 3.95, 3.95)] | 7 | 5 | 7 |
10.1021_acs.orglett.3c03142 | COc1ccc2c(=O)[nH]nnc2c1 | 4 | 4 | [0.10763327 0.11972657 0.23142187 0.16894533] | [0.24633451 0.10937501 0.89144372 0.18457033] | 13C NMR | 75 MHz | DMSO-d6 | 164.6, 155.4, 146.5, 126.3, 122.1, 113.8, 108.8, 56.4 | null | [(164.6, None, None), (155.4, None, None), (146.5, None, None), (126.3, None, None), (122.1, None, None), (113.8, None, None), (108.8, None, None), (56.4, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2ccc(F)cc12 | 4 | 4 | [0.10480263 0.22968751 0.20642942 0.27890627] | [0.22258476 0.21835938 0.89089138 0.29335939] | 1H NMR | 600 MHz | DMSO-d6 | 14.95 (s, 1H), 8.19 (dd, J = 9.0, 5.0 Hz, 1H), 7.86 (td, J = 9.0, 3.0 Hz, 1H), 7.80 (dd, J = 8.1, 2.7 Hz, 1H) | null | [('s', [], '1H', 14.95, 14.95), ('dd', ['9.0Hz', '5.0Hz'], '1H', 8.19, 8.19), ('td', ['9.0Hz', '3.0Hz'], '1H', 7.86, 7.86), ('dd', ['8.1Hz', '2.7Hz'], '1H', 7.8, 7.8)] | 4 | 4 | 4 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2ccc(F)cc12 | 4 | 4 | [0.10480263 0.22968751 0.20642942 0.27890627] | [0.22258476 0.21835938 0.89089138 0.29335939] | 13C NMR | 150 MHz | DMSO-d6 | 163.4 (JC-F= 251 Hz), 155.2, 141.6, 131.7 (JC-F= 9 Hz), 124.0 (JC-F= 24 Hz), 122.5 (JC-F= 9 Hz), 109.7, 109.4 | null | [(163.4, None, 251.0), (155.2, None, None), (141.6, None, None), (131.7, None, 9.0), (124.0, None, 24.0), (122.5, None, 9.0), (109.7, None, None), (109.4, None, None)] | 7 | 7 | 8 |
10.1021_acs.orglett.3c03142 | COc1ccc2nn[nH]c(=O)c2c1 | 4 | 4 | [0.10901407 0.33398441 0.23114572 0.38320314] | [0.20491053 0.32734376 0.89199596 0.40234379] | 1H NMR | 300 MHz | DMSO-d6 | 14.76 (s, 1H), 8.08 (dd, J = 9.0, 2.1 Hz, 1H), 7.61-7.56 (m, 1H), 7.51 (s, 1H), 3.94 (s, 3H) | null | [('s', [], '1H', 14.76, 14.76), ('dd', ['9.0Hz', '2.1Hz'], '1H', 8.08, 8.08), ('m', [], '1H', 7.61, 7.56), ('s', [], '1H', 7.51, 7.51), ('s', [], '3H', 3.94, 3.94)] | 7 | 5 | 7 |
10.1021_acs.orglett.3c03142 | COc1ccc2nn[nH]c(=O)c2c1 | 4 | 4 | [0.10901407 0.33398441 0.23114572 0.38320314] | [0.20491053 0.32734376 0.89199596 0.40234379] | 13C NMR | 75 MHz | DMSO-d6 | 162.0, 155.8, 139.5, 130.3, 124.8, 122.2, 104.3, 56.4 | null | [(162.0, None, None), (155.8, None, None), (139.5, None, None), (130.3, None, None), (124.8, None, None), (122.2, None, None), (104.3, None, None), (56.4, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.3c03142 | O(C)c1cccc2c(=O)[nH]nnc12 | 4 | 4 | [0.10984254 0.44609378 0.1927595 0.50937502] | [0.20988141 0.43750004 0.89144372 0.51171879] | 1H NMR | 300 MHz | DMSO-d6 | 14.86 (s, 1H), 7.79 (t, J = 8.0 Hz, 1H), 7.68 (d, J = 7.8 Hz, 1H), 7.58 (d, J = 8.1 Hz, 1H), 4.00 (s, 3H) | null | [('s', [], '1H', 14.86, 14.86), ('t', ['8.0Hz'], '1H', 7.79, 7.79), ('d', ['7.8Hz'], '1H', 7.68, 7.68), ('d', ['8.1Hz'], '1H', 7.58, 7.58), ('s', [], '3H', 4.0, 4.0)] | 7 | 5 | 7 |
10.1021_acs.orglett.3c03142 | O(C)c1cccc2c(=O)[nH]nnc12 | 4 | 4 | [0.10984254 0.44609378 0.1927595 0.50937502] | [0.20988141 0.43750004 0.89144372 0.51171879] | 13C NMR | 75 MHz | DMSO-d6 | 155.7, 155.5, 134.7, 133.7, 121.5, 116.6, 114.9, 56.6 | null | [(155.7, None, None), (155.5, None, None), (134.7, None, None), (133.7, None, None), (121.5, None, None), (116.6, None, None), (114.9, None, None), (56.6, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.3c03142 | Cc1cccc2nn[nH]c(=O)c12 | 4 | 4 | [0.10970447 0.55937503 0.19303567 0.60781255] | [0.20905293 0.54609379 0.89033904 0.62109375] | 1H NMR | 300 MHz | CDCl3 | 12.32 (s, 1H), 8.04 (d, J = 7.8 Hz, 1H), 7.83 (t, J = 7.8 Hz, 1H), 7.57 (d, J = 7.5 Hz, 1H), 2.95 (s, 3H) | null | [('s', [], '1H', 12.32, 12.32), ('d', ['7.8Hz'], '1H', 8.04, 8.04), ('t', ['7.8Hz'], '1H', 7.83, 7.83), ('d', ['7.5Hz'], '1H', 7.57, 7.57), ('s', [], '3H', 2.95, 2.95)] | 7 | 5 | 7 |
10.1021_acs.orglett.3c03142 | Cc1cccc2nn[nH]c(=O)c12 | 4 | 4 | [0.10970447 0.55937503 0.19303567 0.60781255] | [0.20905293 0.54609379 0.89033904 0.62109375] | 13C NMR | 75 MHz | CDCl3 | 157.1, 146.0, 140.3, 134.7, 134.6, 126.7, 118.8, 22.3 | null | [(157.1, None, None), (146.0, None, None), (140.3, None, None), (134.7, None, None), (134.6, None, None), (126.7, None, None), (118.8, None, None), (22.3, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2cc(F)c(F)cc12 | 4 | 4 | [0.10880694 0.66640626 0.21098606 0.71484382] | [0.22562253 0.65585943 0.89144372 0.73085939] | 1H NMR | 300 MHz | DMSO-d6 | 15.11 (s, 1H), 8.29 (dd, J = 10.5, 7.2 Hz, 1H), 8.13 (dd, J = 9.9, 8.1 Hz, 1H) | null | [('s', [], '1H', 15.11, 15.11), ('dd', ['10.5Hz', '7.2Hz'], '1H', 8.29, 8.29), ('dd', ['9.9Hz', '8.1Hz'], '1H', 8.13, 8.13)] | 3 | 3 | 3 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2cc(F)c(F)cc12 | 4 | 4 | [0.10880694 0.66640626 0.21098606 0.71484382] | [0.22562253 0.65585943 0.89144372 0.73085939] | 13C NMR | 75 MHz | DMSO-d6 | 154.5, 154.2 (JC-F= 255 Hz), 152.2 (JC-F= 255 Hz), 142.5 (JC-F= 10 Hz), 118.7 (JC-F= 8 Hz), 116.9, 116.6, 112.9, 112.7 | null | [(154.5, None, None), (154.2, None, 255.0), (152.2, None, 255.0), (142.5, None, 10.0), (118.7, None, 8.0), (116.9, None, None), (116.6, None, None), (112.9, None, None), (112.7, None, None)] | 7 | 7 | 9 |
10.1021_acs.orglett.3c03142 | O(C)c1cc2nn[nH]c(=O)c2cc1OC | 4 | 4 | [0.10859983 0.77578126 0.23335498 0.82421882] | [0.24826762 0.76484379 0.89144372 0.83984382] | 1H NMR | 300 MHz | DMSO-d6 | 14.74 (s, 1H), 7.61 (s, 1H), 7.50 (s, 1H), 3.98 (s, 3H), 3.96 (s, 3H) | null | [('s', [], '1H', 14.74, 14.74), ('s', [], '1H', 7.61, 7.61), ('s', [], '1H', 7.5, 7.5), ('s', [], '3H', 3.98, 3.98), ('s', [], '3H', 3.96, 3.96)] | 9 | 5 | 9 |
10.1021_acs.orglett.3c03142 | O(C)c1cc2nn[nH]c(=O)c2cc1OC | 4 | 4 | [0.10859983 0.77578126 0.23335498 0.82421882] | [0.24826762 0.76484379 0.89144372 0.83984382] | 13C NMR | 75 MHz | DMSO-d6 | 155.4, 155.0, 152.9, 141.0, 114.6, 108.3, 103.1, 56.6, 56.5 | null | [(155.4, None, None), (155.0, None, None), (152.9, None, None), (141.0, None, None), (114.6, None, None), (108.3, None, None), (103.1, None, None), (56.6, None, None), (56.5, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2cc3c(cc12)OCO3 | 5 | 5 | [0.10756423 0.11347657 0.22189436 0.16269532] | [0.23556426 0.10917969 0.89033904 0.16875001] | 1H NMR | 300 MHz | DMSO-d6 | 14.78 (s, 1H), 7.52 (d, J = 1.5 Hz, 1H), 7.42 (d, J = 1.5 Hz, 1H), 6.29 (s, 2H) | null | [('s', [], '1H', 14.78, 14.78), ('d', ['1.5Hz'], '1H', 7.52, 7.52), ('d', ['1.5Hz'], '1H', 7.42, 7.42), ('s', [], '2H', 6.29, 6.29)] | 5 | 4 | 5 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2cc3c(cc12)OCO3 | 5 | 5 | [0.10756423 0.11347657 0.22189436 0.16269532] | [0.23556426 0.10917969 0.89033904 0.16875001] | 13C NMR | 75 MHz | DMSO-d6 | 155.4, 153.7, 151.4, 142.4, 116.7, 105.7, 103.6, 100.8 | null | [(155.4, None, None), (153.7, None, None), (151.4, None, None), (142.4, None, None), (116.7, None, None), (105.7, None, None), (103.6, None, None), (100.8, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2cc3ccccc3cc12 | 5 | 5 | [0.11184469 0.21328126 0.22672716 0.26250001] | [0.2430206 0.20312502 0.89144372 0.27851563] | 1H NMR | 300 MHz | DMSO-d6 | 14.64 (s, 1H), 8.88 (s, 1H), 8.82 (s, 1H), 8.30 (s, 2H), 7.82-7.74 (m, 2H) | null | [('s', [], '1H', 14.64, 14.64), ('s', [], '1H', 8.88, 8.88), ('s', [], '1H', 8.82, 8.82), ('s', [], '2H', 8.3, 8.3), ('m', [], '2H', 7.82, 7.74)] | 7 | 7 | 7 |
10.1021_acs.orglett.3c03142 | O=c1[nH]nnc2cc3ccccc3cc12 | 5 | 5 | [0.11184469 0.21328126 0.22672716 0.26250001] | [0.2430206 0.20312502 0.89144372 0.27851563] | 13C NMR | 75 MHz | DMSO-d6 | 156.1, 140.7, 135.9, 133.9, 129.6, 129.5, 129.3, 129.1, 128.1, 126.0, 117.9 | null | [(156.1, None, None), (140.7, None, None), (135.9, None, None), (133.9, None, None), (129.6, None, None), (129.5, None, None), (129.3, None, None), (129.1, None, None), (128.1, None, None), (126.0, None, None), (117.9, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccccc1Cn1nnc2ccccc2c1=O | 5 | 5 | [0.10880694 0.36015628 0.25931401 0.41015629] | [0.10286951 0.33652346 0.5749646 0.34941409] | 1H NMR | 600 MHz | CDCl3 | 8.35 (d, J = 7.8 Hz, 1H), 8.18 (d, J = 8.4 Hz, 1H), 7.97 (t, J = 7.5 Hz, 1H), 7.81 (t, J = 7.5 Hz, 1H), 7.71 (d, J = 7.8 Hz, 1H), 7.53 (t, J = 7.8 Hz, 1H), 7.42-7.38 (m, 2H), 5.85 (s, 2H) | null | [('d', ['7.8Hz'], '1H', 8.35, 8.35), ('d', ['8.4Hz'], '1H', 8.18, 8.18), ('t', ['7.5Hz'], '1H', 7.97, 7.97), ('t', ['7.5Hz'], '1H', 7.81, 7.81), ('d', ['7.8Hz'], '1H', 7.71, 7.71), ('t', ['7.8Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.42, 7.38), ('s', [], '2H', 5.85, 5.85)] | 10 | 9 | 10 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccccc1Cn1nnc2ccccc2c1=O | 5 | 5 | [0.10880694 0.36015628 0.25931401 0.41015629] | [0.10286951 0.33652346 0.5749646 0.34941409] | 13C NMR | 150 MHz | CDCl3 | 155.4, 144.2, 139.1, 135.1, 133.11, 133.05, 132.7, 128.7, 128.53, 128.49, 125.2, 119.8, 117.1, 112.5, 51.0 | null | [(155.4, None, None), (144.2, None, None), (139.1, None, None), (135.1, None, None), (133.11, None, None), (133.05, None, None), (132.7, None, None), (128.7, None, None), (128.53, None, None), (128.49, None, None), (125.2, None, None), (119.8, None, None), (117.1, None, None), (112.5, None, None), (51.0, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccccc1Cn1nnc2cc(Cl)ccc2c1=O | 5 | 5 | [0.10659766 0.50078128 0.28057831 0.55078129] | [0.10438839 0.49531254 0.8925483 0.60195318] | 1H NMR | 500 MHz | CDCl3 | 8.30 (d, J = 8.5 Hz, 1H), 8.16 (d, J = 1.5 Hz, 1H), 7.76 (dd, J = 8.5, 1.5 Hz, 1H), 7.72 (d, J = 8.0 Hz, 1H), 7.55 (t, J = 7.5 Hz, 1H), 7.44-7.41 (m, 2H), 5.84 (s, 2H) | null | [('d', ['8.5Hz'], '1H', 8.3, 8.3), ('d', ['1.5Hz'], '1H', 8.16, 8.16), ('dd', ['8.5Hz', '1.5Hz'], '1H', 7.76, 7.76), ('d', ['8.0Hz'], '1H', 7.72, 7.72), ('t', ['7.5Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 7.44, 7.41), ('s', [], '2H', 5.84, 5.84)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccccc1Cn1nnc2cc(Cl)ccc2c1=O | 5 | 5 | [0.10659766 0.50078128 0.28057831 0.55078129] | [0.10438839 0.49531254 0.8925483 0.60195318] | 13C NMR | 125 MHz | CDCl3 | 154.7, 144.8, 141.6, 138.7, 133.3, 133.2, 133.1, 128.9, 128.7, 127.9, 126.9, 118.2, 117.1, 112.6, 51.2 | null | [(154.7, None, None), (144.8, None, None), (141.6, None, None), (138.7, None, None), (133.3, None, None), (133.2, None, None), (133.1, None, None), (128.9, None, None), (128.7, None, None), (127.9, None, None), (126.9, None, None), (118.2, None, None), (117.1, None, None), (112.6, None, None), (51.2, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03142 | C(F)(F)(F)c1ccc2c(=O)n(Cc3ccccc3C#N)nnc2c1 | 5 | 5 | [0.10494071 0.63984379 0.28720615 0.69140632] | [0.10383607 0.63632818 0.89144372 0.74140629] | 1H NMR | 600 MHz | CDCl3 | 8.50 (d, J = 8.4 Hz, 1H), 8.46 (s, 1H), 8.02 (dd, J = 8.1, 1.4 Hz, 1H), 7.73 (dd, J = 7.8, 1.2 Hz, 1H), 7.56 (td, J = 7.7, 1.2 Hz, 1H), 7.45-7.42 (m, 2H), 5.88 (s, 2H) | null | [('d', ['8.4Hz'], '1H', 8.5, 8.5), ('s', [], '1H', 8.46, 8.46), ('dd', ['8.1Hz', '1.4Hz'], '1H', 8.02, 8.02), ('dd', ['7.8Hz', '1.2Hz'], '1H', 7.73, 7.73), ('td', ['7.7Hz', '1.2Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.45, 7.42), ('s', [], '2H', 5.88, 5.88)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | C(F)(F)(F)c1ccc2c(=O)n(Cc3ccccc3C#N)nnc2c1 | 5 | 5 | [0.10494071 0.63984379 0.28720615 0.69140632] | [0.10383607 0.63632818 0.89144372 0.74140629] | 13C NMR | 150 MHz | CDCl3 | 154.4, 143.8, 138.4, 136.8 (JC-F = 34 Hz), 133.2, 133.1, 129.0, 128.7, 128.6 (JC-F = 4 Hz), 126.7, 126.0 (JC-F = 4 Hz), 126.04, 125.46, 122.7 (JC-F = 273 Hz), 122.1, 117.01, 112.6, 51.3 | null | [(154.4, None, None), (143.8, None, None), (138.4, None, None), (136.8, None, 34.0), (133.2, None, None), (133.1, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, 4.0), (126.7, None, None), (126.0, None, 4.0), (126.04, None, None), (125.46, None, None), (122.7, None, 273.0), (122.1, None, None), (11... | 16 | 16 | 18 |
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