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_d2ob00214k | O(c1cc(/N=N/c2cc(OC)c(OC)c(OC)c2)ccc1OCC(=O)OCC)[Si](C)(C)C(C)(C)C | 18 | 18 | [0.35735072 0.72187504 0.63848134 0.85156257] | [0.11433013 0.86328132 0.88039733 0.92734381] | 13C NMR | 101 MHz | CDCl3 | 168.4, 153.5, 151.9, 148.5, 147.8, 145.9, 140.2, 118.6, 114.2, 113.3, 100.2, 66.1, 61.4, 61.0, 56.2, 25.7, 18.4, 14.2,-4.6 | null | [(168.4, None, None), (153.5, None, None), (151.9, None, None), (148.5, None, None), (147.8, None, None), (145.9, None, None), (140.2, None, None), (118.6, None, None), (114.2, None, None), (113.3, None, None), (100.2, None, None), (66.1, None, None), (61.4, None, None), (61.0, None, None), (56.2, None, None), (25.7, N... | 25 | 19 | 19 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc1Br | 19 | 19 | [0.35569378 0.50859378 0.64069065 0.640625 ] | [0.11433013 0.65234375 0.88094957 0.91406257] | 1H NMR | 250 MHz | CDCl3 | 8.19 (d, J = 2.4 Hz, 1 H), 7.88 (dd, J = 2.4, 8.8 Hz, 1 H), 7.23 (s, 2 H), 6.92 (d, J = 8.8 Hz, 1 H), 4.80 (s, 2 H), 4.31 (q, J = 7.1 Hz, 2 H), 3.97 (s, 6 H), 3.94 (s, 3 H), 1.32 (t, J = 7.1 Hz, 3 H) | null | [('d', ['2.4Hz'], '1H', 8.19, 8.19), ('dd', ['2.4Hz', '8.8Hz'], '1H', 7.88, 7.88), ('s', [], '2H', 7.23, 7.23), ('d', ['8.8Hz'], '1H', 6.92, 6.92), ('s', [], '2H', 4.8, 4.8), ('q', ['7.1Hz'], '2H', 4.31, 4.31), ('s', [], '6H', 3.97, 3.97), ('s', [], '3H', 3.94, 3.94), ('t', ['7.1Hz'], '3H', 1.32, 1.32)] | 21 | 9 | 21 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc1Br | 19 | 19 | [0.35569378 0.50859378 0.64069065 0.640625 ] | [0.11433013 0.65234375 0.88094957 0.91406257] | 13C NMR | 63 MHz | CDCl3 | 167.9, 156.2, 153.5, 148.2, 147.6, 140.7, 126.5, 125.0, 113.2, 112.7, 100.4, 66.3, 61.7, 61.0, 56.2, 14.1 | null | [(167.9, None, None), (156.2, None, None), (153.5, None, None), (148.2, None, None), (147.6, None, None), (140.7, None, None), (126.5, None, None), (125.0, None, None), (113.2, None, None), (112.7, None, None), (100.4, None, None), (66.3, None, None), (61.7, None, None), (61.0, None, None), (56.2, None, None), (14.1, N... | 19 | 16 | 16 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc1N1CCOCC1 | 20 | 20 | [0.35624609 0.16093751 0.63958597 0.32695315] | [0.11488246 0.34003907 0.88039733 0.60078129] | 1H NMR | 300 MHz | CDCl3 | 7.62 (dd, J = 2.3, 8.5 Hz, 1 H), 7.57 (d, J = 2.2 Hz, 1 H), 7.23 (s, 2 H), 6.90 (d, J = 8.6 Hz, 1 H), 4.78 (s, 2 H), 4.31 (q, J = 7.1 Hz, 2 H), 3.98 (s, 6 H), 3.94 (s, 3 H), 3.99-3.92 (m, 4 H), 3.25 (t, J = 4.4 Hz, 4 H), 1.33 (t, J = 7.2 Hz, 3 H) | null | [('dd', ['2.3Hz', '8.5Hz'], '1H', 7.62, 7.62), ('d', ['2.2Hz'], '1H', 7.57, 7.57), ('s', [], '2H', 7.23, 7.23), ('d', ['8.6Hz'], '1H', 6.9, 6.9), ('s', [], '2H', 4.78, 4.78), ('q', ['7.1Hz'], '2H', 4.31, 4.31), ('s', [], '6H', 3.98, 3.98), ('s', [], '3H', 3.94, 3.94), ('m', [], '4H', 3.99, 3.92), ('t', ['4.4Hz'], '4H',... | 29 | 11 | 29 |
10.1039_d2ob00214k | O(CC)C(=O)COc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc1N1CCOCC1 | 20 | 20 | [0.35624609 0.16093751 0.63958597 0.32695315] | [0.11488246 0.34003907 0.88039733 0.60078129] | 13C NMR | 75MHz | CDCl3 | 168.3, 153.5, 152.6, 148.5, 147.7, 142.2, 140.3, 120.1, 112.4, 111.2, 100.1, 67.2, 65.6, 61.6, 61.0, 56.2, 51.1, 14.2 | null | [(168.3, None, None), (153.5, None, None), (152.6, None, None), (148.5, None, None), (147.7, None, None), (142.2, None, None), (140.3, None, None), (120.1, None, None), (112.4, None, None), (111.2, None, None), (100.1, None, None), (67.2, None, None), (65.6, None, None), (61.6, None, None), (61.0, None, None), (56.2, N... | 23 | 18 | 18 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(OC)c(OC)c2)c(NC(=O)CCC(=O)O)c1 | 21 | 21 | [0.3794435 0.38437502 0.61638856 0.51328127] | [0.11488246 0.52500002 0.88094957 0.78750001] | 1H NMR | 300 MHz | CDCl3 | 11.00 (s, 1 H), 8.32 (d, J = 2.6 Hz, 1 H), 7.85 (d, J = 9.0 Hz, 1 H), 7.51 (dd, J = 2.3, 8.5 Hz, 1 H), 7.47 (d, J = 2.1 Hz, 1 H), 7.03 (d, J = 8.5 Hz, 1 H), 6.76 (dd, J = 2.7, 9.0 Hz, 1 H), 4.01 (s, 3 H), 4.01 (s, 3 H), 3.93 (s, 3 H), 2.91-2.79 (m, 4 H) | null | [('s', [], '1H', 11.0, 11.0), ('d', ['2.6Hz'], '1H', 8.32, 8.32), ('d', ['9.0Hz'], '1H', 7.85, 7.85), ('dd', ['2.3Hz', '8.5Hz'], '1H', 7.51, 7.51), ('d', ['2.1Hz'], '1H', 7.47, 7.47), ('d', ['8.5Hz'], '1H', 7.03, 7.03), ('dd', ['2.7Hz', '9.0Hz'], '1H', 6.76, 6.76), ('s', [], '3H', 4.01, 4.01), ('s', [], '3H', 4.01, 4.0... | 21 | 13 | 20 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(OC)c(OC)c2)c(NC(=O)CCC(=O)O)c1 | 21 | 21 | [0.3794435 0.38437502 0.61638856 0.51328127] | [0.11488246 0.52500002 0.88094957 0.78750001] | 13C NMR | 101 MHz | CDCl3 | 175.8, 170.3, 162.7, 151.6, 149.8, 146.6, 136.2, 133.3, 125.3, 119.4, 111.0, 110.6, 103.8, 102.0, 56.2, 56.0, 55.7, 32.5, 29.0 | null | [(175.8, None, None), (170.3, None, None), (162.7, None, None), (151.6, None, None), (149.8, None, None), (146.6, None, None), (136.2, None, None), (133.3, None, None), (125.3, None, None), (119.4, None, None), (111.0, None, None), (110.6, None, None), (103.8, None, None), (102.0, None, None), (56.2, None, None), (56.0... | 19 | 19 | 19 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCC(=O)O | 23 | 23 | [0.3822051 0.20976564 0.61362696 0.36445313] | [0.11488246 0.37656252 0.88094957 0.83671878] | 1H NMR | 300 MHz | DMSO-d6 | 12.12 (br s, 1 H), 9.36 (s, 1 H), 8.62 (d, J = 2.1 Hz, 1 H), 7.71 (dd, J = 2.4, 8.7 Hz, 1 H), 7.24 (d, J = 8.9 Hz, 1 H), 7.22 (s, 2 H), 3.95 (s, 3 H), 3.89 (s, 6 H), 3.75 (s, 3 H), 2.69 (t, J = 6.9 Hz, 2 H), 2.57-2.52 (m, 2 H) | null | [('brs', [], '1H', 12.12, 12.12), ('s', [], '1H', 9.36, 9.36), ('d', ['2.1Hz'], '1H', 8.62, 8.62), ('dd', ['2.4Hz', '8.7Hz'], '1H', 7.71, 7.71), ('d', ['8.9Hz'], '1H', 7.24, 7.24), ('s', [], '2H', 7.22, 7.22), ('s', [], '3H', 3.95, 3.95), ('s', [], '6H', 3.89, 3.89), ('s', [], '3H', 3.75, 3.75), ('t', ['6.9Hz'], '2H', ... | 23 | 11 | 23 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCC(=O)O | 23 | 23 | [0.3822051 0.20976564 0.61362696 0.36445313] | [0.11488246 0.37656252 0.88094957 0.83671878] | 13C NMR | 101 MHz | DMSO-d6 | 174.4, 171.2, 153.8, 152.2, 148.3, 145.9, 140.2, 128.7, 122.1, 113.6, 111.5, 100.3, 60.7, 56.6, 56.4, 31.4, 29.3 | null | [(174.4, None, None), (171.2, None, None), (153.8, None, None), (152.2, None, None), (148.3, None, None), (145.9, None, None), (140.2, None, None), (128.7, None, None), (122.1, None, None), (113.6, None, None), (111.5, None, None), (100.3, None, None), (60.7, None, None), (56.6, None, None), (56.4, None, None), (31.4, ... | 20 | 17 | 17 |
10.1039_d2ob00214k | Oc1ccc(/N=N/c2ccc(Br)cc2)cc1 | 24 | 24 | [0.40098396 0.08691407 0.59429578 0.18222657] | [0.11488246 0.20664063 0.88039733 0.42031251] | 1H NMR | 300 MHz | CDCl3 | 7.88 (d, J = 8.8 Hz, 2 H), 7.77 (d, J = 8.8 Hz, 2 H), 7.63 (d, J = 8.8 Hz, 2 H), 6.96 (d, J = 8.8 Hz, 2 H), 5.19 (br s, 1 H) | null | [('d', ['8.8Hz'], '2H', 7.88, 7.88), ('d', ['8.8Hz'], '2H', 7.77, 7.77), ('d', ['8.8Hz'], '2H', 7.63, 7.63), ('d', ['8.8Hz'], '2H', 6.96, 6.96), ('brs', [], '1H', 5.19, 5.19)] | 9 | 5 | 9 |
10.1039_d2ob00214k | Oc1ccc(/N=N/c2ccc(Br)cc2)cc1 | 24 | 24 | [0.40098396 0.08691407 0.59429578 0.18222657] | [0.11488246 0.20664063 0.88039733 0.42031251] | 13C NMR | 75 MHz | CDCl3 | 158.4, 151.4, 147.0, 132.3, 125.1, 124.7, 124.1, 115.9 | null | [(158.4, None, None), (151.4, None, None), (147.0, None, None), (132.3, None, None), (125.1, None, None), (124.7, None, None), (124.1, None, None), (115.9, None, None)] | 12 | 8 | 8 |
10.1039_d2ob00214k | CN(C)c1ccc(N=Nc2ccc(OCC(=O)O)cc2)cc1 | 24 | 24 | [0.36287391 0.45390628 0.63351048 0.58125004] | [0.11543478 0.59375004 0.88094957 0.78359376] | 1H NMR | 500 MHz | CD3OD | 7.77 (t, J = 7.6 Hz, 4 H), 7.03 (d, J = 8.2 Hz, 2 H), 6.82 (d, J = 8.5 Hz, 2 H), 4.45 (s, 2 H), 3.07 (s, 6 H) | null | [('t', ['7.6Hz'], '4H', 7.77, 7.77), ('d', ['8.2Hz'], '2H', 7.03, 7.03), ('d', ['8.5Hz'], '2H', 6.82, 6.82), ('s', [], '2H', 4.45, 4.45), ('s', [], '6H', 3.07, 3.07)] | 17 | 7 | 16 |
10.1039_d2ob00214k | CN(C)c1ccc(N=Nc2ccc(OCC(=O)O)cc2)cc1 | 24 | 24 | [0.36287391 0.45390628 0.63351048 0.58125004] | [0.11543478 0.59375004 0.88094957 0.78359376] | 13C NMR | 126 MHz | CD3OD | 176.3, 161.8, 154.0, 148.8, 145.0, 125.6, 124.7, 116.1, 112.9, 68.7, 40.6 | null | [(176.3, None, None), (161.8, None, None), (154.0, None, None), (148.8, None, None), (145.0, None, None), (125.6, None, None), (124.7, None, None), (116.1, None, None), (112.9, None, None), (68.7, None, None), (40.6, None, None)] | 16 | 11 | 11 |
10.1039_d2ob00214k | CN1CCN(c2ccc(N=Nc3ccc(OCC(=O)O)cc3)cc2)CC1 | 25 | 25 | [0.34354273 0.50703129 0.65505092 0.64375004] | [0.11543478 0.65625 0.88150191 0.87031254] | 1H NMR | 500 MHz | D2O | 7.67 (d, J = 8.5 Hz, 2 H), 7.64 (d, J = 8.8 Hz, 2 H), 7.04 (d, J = 8.5 Hz, 2 H), 6.99 (d, J = 8.2 Hz, 2 H), 4.47 (s, 2 H), 3.22 (br s, 4 H), 2.55 (br s, 4 H), 2.24 (s, 3 H) | null | [('d', ['8.5Hz'], '2H', 7.67, 7.67), ('d', ['8.8Hz'], '2H', 7.64, 7.64), ('d', ['8.5Hz'], '2H', 7.04, 7.04), ('d', ['8.2Hz'], '2H', 6.99, 6.99), ('s', [], '2H', 4.47, 4.47), ('brs', [], '4H', 3.22, 3.22), ('brs', [], '4H', 2.55, 2.55), ('s', [], '3H', 2.24, 2.24)] | 22 | 9 | 21 |
10.1039_d2ob00214k | CN1CCN(c2ccc(N=Nc3ccc(OCC(=O)O)cc3)cc2)CC1 | 25 | 25 | [0.34354273 0.50703129 0.65505092 0.64375004] | [0.11543478 0.65625 0.88150191 0.87031254] | 13C NMR | 126 MHz | D2O | 176.2, 160.0, 152.9, 146.5, 145.4, 124.0, 123.9, 116.4, 115.0, 66.8, 53.4, 48.0, 44.4 | null | [(176.2, None, None), (160.0, None, None), (152.9, None, None), (146.5, None, None), (145.4, None, None), (124.0, None, None), (123.9, None, None), (116.4, None, None), (115.0, None, None), (66.8, None, None), (53.4, None, None), (48.0, None, None), (44.4, None, None)] | 19 | 13 | 13 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc3c(c2)OCCN3)cc1)OCC | 26 | 26 | [0.36121697 0.72421881 0.63461511 0.84609376] | [0.11488246 0.85781251 0.87929265 0.92343756] | 1H NMR | 400 MHz | DMSO-d6 | 7.73 (d, J = 9.1 Hz, 2 H), 7.34 (dd, J = 2.0, 8.5 Hz, 1 H), 7.18 (d, J = 2.0 Hz, 1 H), 7.06 (d, J = 9.1 Hz, 2 H), 6.80-6.76 (m, 1 H), 6.68 (d, J = 8.5 Hz, 1 H), 4.87 (s, 2 H), 4.19 (q, J = 7.1 Hz, 2 H), 4.16 (t, J = 4.4 Hz, 2 H), 3.43-3.37 (m, J = 2.3 Hz, 2 H), 1.23 (t, J = 7.2 Hz, 3 H) | null | [('d', ['9.1Hz'], '2H', 7.73, 7.73), ('dd', ['2.0Hz', '8.5Hz'], '1H', 7.34, 7.34), ('d', ['2.0Hz'], '1H', 7.18, 7.18), ('d', ['9.1Hz'], '2H', 7.06, 7.06), ('m', [], '1H', 6.8, 6.76), ('d', ['8.5Hz'], '1H', 6.68, 6.68), ('s', [], '2H', 4.87, 4.87), ('q', ['7.1Hz'], '2H', 4.19, 4.19), ('t', ['4.4Hz'], '2H', 4.16, 4.16), ... | 19 | 11 | 19 |
10.1039_d2ob00214k | C(=O)(COc1ccc(N=Nc2ccc3c(c2)OCCN3)cc1)OCC | 26 | 26 | [0.36121697 0.72421881 0.63461511 0.84609376] | [0.11488246 0.85781251 0.87929265 0.92343756] | 13C NMR | 101 MHz | DMSO-d6 | 168.5, 158.8, 146.9, 143.0, 142.7, 138.8, 123.4, 120.2, 115.0, 113.2, 107.8, 64.8, 64.1, 60.7, 40.0, 14.0 | null | [(168.5, None, None), (158.8, None, None), (146.9, None, None), (143.0, None, None), (142.7, None, None), (138.8, None, None), (123.4, None, None), (120.2, None, None), (115.0, None, None), (113.2, None, None), (107.8, None, None), (64.8, None, None), (64.1, None, None), (60.7, None, None), (40.0, None, None), (14.0, N... | 18 | 16 | 16 |
10.1039_d2ob00214k | CN1CCOc2cc(/N=N/c3ccc(OCC(=O)O)cc3)ccc21 | 27 | 27 | [0.36287391 0.55625002 0.63295814 0.67968757] | [0.11433013 0.69296881 0.88039733 0.93203126] | 1H NMR | 400 MHz | DMSO-d6 | 13.11 (br s, 1 H), 7.75 (d, J = 9.1 Hz, 2 H), 7.43 (dd, J = 2.3, 8.5 Hz, 1 H), 7.19 (d, J = 2.0 Hz, 1 H), 7.04 (d, J = 8.8 Hz, 2 H), 6.80 (d, J = 8.8 Hz, 1 H), 4.76 (s, 2 H), 4.29-4.19 (m, 2 H), 3.42-3.37 (m, 2 H), 2.98 (s, 3 H) | null | [('brs', [], '1H', 13.11, 13.11), ('d', ['9.1Hz'], '2H', 7.75, 7.75), ('dd', ['2.3Hz', '8.5Hz'], '1H', 7.43, 7.43), ('d', ['2.0Hz'], '1H', 7.19, 7.19), ('d', ['8.8Hz'], '2H', 7.04, 7.04), ('d', ['8.8Hz'], '1H', 6.8, 6.8), ('s', [], '2H', 4.76, 4.76), ('m', [], '2H', 4.29, 4.19), ('m', [], '2H', 3.42, 3.37), ('s', [], '... | 17 | 10 | 17 |
10.1039_d2ob00214k | CN1CCOc2cc(/N=N/c3ccc(OCC(=O)O)cc3)ccc21 | 27 | 27 | [0.36287391 0.55625002 0.63295814 0.67968757] | [0.11433013 0.69296881 0.88039733 0.93203126] | 13C NMR | 101 MHz | DMSO-d6 | 170.4, 159.7, 147.2, 144.1, 143.9, 140.0, 124.0, 121.3, 115.4, 111.4, 106.7, 65.2, 64.5, 48.5, 38.4 | null | [(170.4, None, None), (159.7, None, None), (147.2, None, None), (144.1, None, None), (143.9, None, None), (140.0, None, None), (124.0, None, None), (121.3, None, None), (115.4, None, None), (111.4, None, None), (106.7, None, None), (65.2, None, None), (64.5, None, None), (48.5, None, None), (38.4, None, None)] | 17 | 15 | 15 |
10.1039_d2ob00214k | O=C(O)COc1ccc(N=Nc2ccc3c(c2)OCCN3Cc2ccccc2)cc1 | 28 | 28 | [0.3623216 0.18378907 0.63461511 0.34394532] | [0.11488246 0.35683595 0.88039733 0.59609376] | 1H NMR | 400 MHz | DMSO-d6 | 13.11 (br s, 1 H), 7.74 (d, J = 9.1 Hz, 2 H), 7.40-7.25 (m, 6 H), 7.24 (d, J = 2.3 Hz, 1 H), 7.04 (d, J = 9.1 Hz, 2 H), 6.80 (d, J = 8.8 Hz, 1 H), 4.76 (s, 2 H), 4.66 (s, 2 H), 4.28 (t, J = 4.4 Hz, 2 H), 3.55 (t, J = 4.4 Hz, 2 H) | null | [('brs', [], '1H', 13.11, 13.11), ('d', ['9.1Hz'], '2H', 7.74, 7.74), ('m', [], '6H', 7.4, 7.25), ('d', ['2.3Hz'], '1H', 7.24, 7.24), ('d', ['9.1Hz'], '2H', 7.04, 7.04), ('d', ['8.8Hz'], '1H', 6.8, 6.8), ('s', [], '2H', 4.76, 4.76), ('s', [], '2H', 4.66, 4.66), ('t', ['4.4Hz'], '2H', 4.28, 4.28), ('t', ['4.4Hz'], '2H',... | 21 | 13 | 21 |
10.1039_d2ob00214k | O=C(O)COc1ccc(N=Nc2ccc3c(c2)OCCN3Cc2ccccc2)cc1 | 28 | 28 | [0.3623216 0.18378907 0.63461511 0.34394532] | [0.11488246 0.35683595 0.88039733 0.59609376] | 13C NMR | 101 MHz | DMSO-d6 | 170.4, 159.6, 147.2, 143.9, 143.6, 138.8, 138.0, 129.1, 127.5, 127.4, 124.0, 121.3, 115.4, 111.5, 107.3, 65.2, 64.3, 54.0, 47.5 | null | [(170.4, None, None), (159.6, None, None), (147.2, None, None), (143.9, None, None), (143.6, None, None), (138.8, None, None), (138.0, None, None), (129.1, None, None), (127.5, None, None), (127.4, None, None), (124.0, None, None), (121.3, None, None), (115.4, None, None), (111.5, None, None), (107.3, None, None), (65.... | 23 | 19 | 19 |
10.1039_d2ob00214k | O(C)c1cc(N=Nc2ccc(O)cc2)cc(OC)c1 | 28 | 28 | [0.38938526 0.68046878 0.60699914 0.79453131] | [0.11598709 0.80468757 0.88150191 0.92031251] | 1H NMR | 300 MHz | CDCl3 | 7.89 (d, J = 8.8 Hz, 2 H), 7.10 (d, J = 2.2 Hz, 2 H), 6.95 (d, J = 8.8 Hz, 2 H), 6.59 (t, J = 2.2 Hz, 1 H), 3.88 (s, 6 H) | null | [('d', ['8.8Hz'], '2H', 7.89, 7.89), ('d', ['2.2Hz'], '2H', 7.1, 7.1), ('d', ['8.8Hz'], '2H', 6.95, 6.95), ('t', ['2.2Hz'], '1H', 6.59, 6.59), ('s', [], '6H', 3.88, 3.88)] | 14 | 6 | 13 |
10.1039_d2ob00214k | O(C)c1cc(N=Nc2ccc(O)cc2)cc(OC)c1 | 28 | 28 | [0.38938526 0.68046878 0.60699914 0.79453131] | [0.11598709 0.80468757 0.88150191 0.92031251] | 13C NMR | 101 MHz | CDCl3 | 161.1, 158.4, 154.5, 147.0, 125.1, 115.8, 103.4, 100.7, 55.6 | null | [(161.1, None, None), (158.4, None, None), (154.5, None, None), (147.0, None, None), (125.1, None, None), (115.8, None, None), (103.4, None, None), (100.7, None, None), (55.6, None, None)] | 14 | 9 | 9 |
10.1039_d2ob00214k | COC(=O)COc1ccc(N=Nc2ccc(O)c(OC)c2)cc1 | 29 | 29 | [0.35237984 0.26171877 0.64400453 0.37500004] | [0.11488246 0.38671879 0.88039733 0.77500006] | 1H NMR | 300 MHz | CDCl3 | 7.99 (d, J = 8.7 Hz, 2 H), 7.67 (dd, J = 2.1, 8.4 Hz, 1 H), 7.60 (d, J = 2.1 Hz, 1 H), 7.16 (d, J = 8.6 Hz, 1 H), 7.13 (d, J = 9.1 Hz, 2 H), 6.06 (br s, 1 H), 4.83 (s, 2 H), 4.10 (s, 3 H), 3.95 (s, 3 H) | null | [('d', ['8.7Hz'], '2H', 7.99, 7.99), ('dd', ['2.1Hz', '8.4Hz'], '1H', 7.67, 7.67), ('d', ['2.1Hz'], '1H', 7.6, 7.6), ('d', ['8.6Hz'], '1H', 7.16, 7.16), ('d', ['9.1Hz'], '2H', 7.13, 7.13), ('brs', [], '1H', 6.06, 6.06), ('s', [], '2H', 4.83, 4.83), ('s', [], '3H', 4.1, 4.1), ('s', [], '3H', 3.95, 3.95)] | 16 | 9 | 16 |
10.1039_d2ob00214k | COC(=O)COc1ccc(N=Nc2ccc(O)c(OC)c2)cc1 | 29 | 29 | [0.35237984 0.26171877 0.64400453 0.37500004] | [0.11488246 0.38671879 0.88039733 0.77500006] | 13C NMR | 101 MHz | CDCl3 | 169.0, 159.5, 148.5, 147.6, 147.1, 146.7, 124.3, 121.0, 114.9, 114.2, 101.8, 65.4, 56.1, 52.4 | null | [(169.0, None, None), (159.5, None, None), (148.5, None, None), (147.6, None, None), (147.1, None, None), (146.7, None, None), (124.3, None, None), (121.0, None, None), (114.9, None, None), (114.2, None, None), (101.8, None, None), (65.4, None, None), (56.1, None, None), (52.4, None, None)] | 16 | 14 | 14 |
10.1039_d2ob00214k | O(C)C(=O)COc1ccc(N=Nc2cc(OC)c(O)c(OC)c2)cc1 | 30 | 30 | [0.35237984 0.08710938 0.64400453 0.21621095] | [0.11488246 0.22890626 0.88150191 0.59140627] | 1H NMR | 300 MHz | CDCl3 | 7.89 (d, J = 8.9 Hz, 2 H), 7.28 (s, 2 H), 7.03 (d, J = 8.9 Hz, 2 H), 5.82 (s, 1 H), 4.73 (s, 2 H), 4.01 (s, 6 H), 3.84 (s, 3 H) | null | [('d', ['8.9Hz'], '2H', 7.89, 7.89), ('s', [], '2H', 7.28, 7.28), ('d', ['8.9Hz'], '2H', 7.03, 7.03), ('s', [], '1H', 5.82, 5.82), ('s', [], '2H', 4.73, 4.73), ('s', [], '6H', 4.01, 4.01), ('s', [], '3H', 3.84, 3.84)] | 18 | 7 | 18 |
10.1039_d2ob00214k | O(C)C(=O)COc1ccc(N=Nc2cc(OC)c(O)c(OC)c2)cc1 | 30 | 30 | [0.35237984 0.08710938 0.64400453 0.21621095] | [0.11488246 0.22890626 0.88150191 0.59140627] | 13C NMR | 63 MHz | CDCl3 | 169.0, 159.6, 147.5, 147.2, 145.5, 137.5, 124.3, 114.9, 100.2, 65.4, 56.4, 52.4 | null | [(169.0, None, None), (159.6, None, None), (147.5, None, None), (147.2, None, None), (145.5, None, None), (137.5, None, None), (124.3, None, None), (114.9, None, None), (100.2, None, None), (65.4, None, None), (56.4, None, None), (52.4, None, None)] | 17 | 12 | 12 |
10.1039_d2ob00214k | O=C(O)COc1ccc(N=Nc2ccc(O)cc2)cc1 | 30 | 30 | [0.3623216 0.65000006 0.63295814 0.76406251] | [0.11598709 0.77265629 0.88150191 0.91328129] | 1H NMR | 300 MHz | CD3OD | 7.83 (d, J = 8.9 Hz, 2 H), 7.77 (d, J = 8.8 Hz, 2 H), 7.06 (d, J = 8.9 Hz, 2 H), 6.90 (d, J = 8.8 Hz, 2 H), 4.75 (s, 2 H) | null | [('d', ['8.9Hz'], '2H', 7.83, 7.83), ('d', ['8.8Hz'], '2H', 7.77, 7.77), ('d', ['8.9Hz'], '2H', 7.06, 7.06), ('d', ['8.8Hz'], '2H', 6.9, 6.9), ('s', [], '2H', 4.75, 4.75)] | 12 | 7 | 10 |
10.1039_d2ob00214k | O=C(O)COc1ccc(N=Nc2ccc(O)cc2)cc1 | 30 | 30 | [0.3623216 0.65000006 0.63295814 0.76406251] | [0.11598709 0.77265629 0.88150191 0.91328129] | 13C NMR | 101 MHz | CD3OD | 171.0, 160.2, 159.9, 147.4, 146.1, 124.2, 123.7, 115.3, 114.6, 64.7 | null | [(171.0, None, None), (160.2, None, None), (159.9, None, None), (147.4, None, None), (146.1, None, None), (124.2, None, None), (123.7, None, None), (115.3, None, None), (114.6, None, None), (64.7, None, None)] | 14 | 10 | 10 |
10.1039_d2ob00214k | O(C)c1c(OC)cc(/N=N/c2ccc(OCC(=O)O)cc2)cc1OC | 31 | 31 | [0.35900769 0.68046878 0.63737671 0.80937503] | [0.11543478 0.82187506 0.88150191 0.91093753] | 1H NMR | 300 MHz | CDCl3 | 7.93 (d, J = 9.0 Hz, 2 H), 7.23 (s, 2 H), 7.06 (d, J = 9.0 Hz, 2 H), 4.79 (s, 2 H), 3.98 (s, 6 H), 3.94 (s, 3 H) | null | [('d', ['9.0Hz'], '2H', 7.93, 7.93), ('s', [], '2H', 7.23, 7.23), ('d', ['9.0Hz'], '2H', 7.06, 7.06), ('s', [], '2H', 4.79, 4.79), ('s', [], '6H', 3.98, 3.98), ('s', [], '3H', 3.94, 3.94)] | 18 | 7 | 17 |
10.1039_d2ob00214k | O(C)c1c(OC)cc(/N=N/c2ccc(OCC(=O)O)cc2)cc1OC | 31 | 31 | [0.35900769 0.68046878 0.63737671 0.80937503] | [0.11543478 0.82187506 0.88150191 0.91093753] | 13C NMR | 101 MHz | CDCl3 | 172.6, 159.4, 153.5, 148.5, 147.7, 140.4, 124.6, 114.9, 100.2, 64.8, 61.0, 56.2 | null | [(172.6, None, None), (159.4, None, None), (153.5, None, None), (148.5, None, None), (147.7, None, None), (140.4, None, None), (124.6, None, None), (114.9, None, None), (100.2, None, None), (64.8, None, None), (61.0, None, None), (56.2, None, None)] | 17 | 12 | 12 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(OCC(=O)O)cc2)cc1 | 33 | 33 | [0.35900769 0.31054688 0.63682437 0.42343752] | [0.11543478 0.43593751 0.88094957 0.62656256] | 1H NMR | 400 MHz | DMSO-d6 | 13.10 (br s, 1 H), 7.84 (t, J = 7.9 Hz, 4 H), 7.11 (t, J = 9.8 Hz, 4 H), 4.80 (s, 2 H), 3.86 (s, 3 H) | null | [('brs', [], '1H', 13.1, 13.1), ('t', ['7.9Hz'], '4H', 7.84, 7.84), ('t', ['9.8Hz'], '4H', 7.11, 7.11), ('s', [], '2H', 4.8, 4.8), ('s', [], '3H', 3.86, 3.86)] | 14 | 7 | 14 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(OCC(=O)O)cc2)cc1 | 33 | 33 | [0.35900769 0.31054688 0.63682437 0.42343752] | [0.11543478 0.43593751 0.88094957 0.62656256] | 13C NMR | 101 MHz | DMSO-d6 | 170.3, 162.0, 160.4, 146.9, 146.6, 124.7, 124.5, 115.5, 115.0, 65.2, 56.1 | null | [(170.3, None, None), (162.0, None, None), (160.4, None, None), (146.9, None, None), (146.6, None, None), (124.7, None, None), (124.5, None, None), (115.5, None, None), (115.0, None, None), (65.2, None, None), (56.1, None, None)] | 15 | 11 | 11 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(O)cc2NC(=O)CCC(=O)OC)cc1 | 33 | 33 | [0.37889118 0.68593751 0.6169409 0.79687507] | [0.11488246 0.80859382 0.88039733 0.92265628] | 1H NMR | 300 MHz | DMSO-d6 | 10.28 (br s, 1 H), 10.19 (s, 1 H), 7.95 (d, J = 8.9 Hz, 2 H), 7.86 (d, J = 2.5 Hz, 1 H), 7.64 (d, J = 8.9 Hz, 1 H), 7.10 (d, J = 9.0 Hz, 2 H), 6.57 (dd, J = 2.6, 8.9 Hz, 1 H), 3.85 (s, 3 H), 3.59 (s, 3 H), 2.80 (t, J = 6.5 Hz, 2 H), 2.63 (t, J = 6.9 Hz, 2 H) | null | [('brs', [], '1H', 10.28, 10.28), ('s', [], '1H', 10.19, 10.19), ('d', ['8.9Hz'], '2H', 7.95, 7.95), ('d', ['2.5Hz'], '1H', 7.86, 7.86), ('d', ['8.9Hz'], '1H', 7.64, 7.64), ('d', ['9.0Hz'], '2H', 7.1, 7.1), ('dd', ['2.6Hz', '8.9Hz'], '1H', 6.57, 6.57), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 3.59, 3.59), ('t', ['6... | 19 | 11 | 19 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(O)cc2NC(=O)CCC(=O)OC)cc1 | 33 | 33 | [0.37889118 0.68593751 0.6169409 0.79687507] | [0.11488246 0.80859382 0.88039733 0.92265628] | 13C NMR | 126 MHz | DMSO-d6 | 173.4, 170.8, 161.7, 161.7, 146.9, 138.6, 134.0, 125.0, 119.6, 114.9, 111.8, 107.6, 56.0, 51.9, 31.9, 29.1 | null | [(173.4, None, None), (170.8, None, None), (161.7, None, None), (161.7, None, None), (146.9, None, None), (138.6, None, None), (134.0, None, None), (125.0, None, None), (119.6, None, None), (114.9, None, None), (111.8, None, None), (107.6, None, None), (56.0, None, None), (51.9, None, None), (31.9, None, None), (29.1, ... | 18 | 16 | 16 |
10.1039_d2ob00214k | COC(=O)CCC(=O)Nc1cc(O)ccc1N=Nc1ccc(Br)cc1 | 34 | 34 | [0.3794435 0.43515627 0.6169409 0.54609379] | [0.11488246 0.55703126 0.88039733 0.81953129] | 1H NMR | 400 MHz | DMSO-d6 | 10.55 (br s, 1 H), 10.24 (s, 1 H), 7.92 (d, J = 8.8 Hz, 2 H), 7.89 (d, J = 2.6 Hz, 1 H), 7.77 (d, J = 8.5 Hz, 2 H), 7.70 (d, J = 8.8 Hz, 1 H), 6.61 (dd, J = 2.5, 8.9 Hz, 1 H), 3.61 (s, 3 H), 2.82 (t, J = 6.7 Hz, 2 H), 2.64 (t, J = 6.4 Hz, 2 H) | null | [('brs', [], '1H', 10.55, 10.55), ('s', [], '1H', 10.24, 10.24), ('d', ['8.8Hz'], '2H', 7.92, 7.92), ('d', ['2.6Hz'], '1H', 7.89, 7.89), ('d', ['8.5Hz'], '2H', 7.77, 7.77), ('d', ['8.8Hz'], '1H', 7.7, 7.7), ('dd', ['2.5Hz', '8.9Hz'], '1H', 6.61, 6.61), ('s', [], '3H', 3.61, 3.61), ('t', ['6.7Hz'], '2H', 2.82, 2.82), ('... | 16 | 10 | 16 |
10.1039_d2ob00214k | COC(=O)CCC(=O)Nc1cc(O)ccc1N=Nc1ccc(Br)cc1 | 34 | 34 | [0.3794435 0.43515627 0.6169409 0.54609379] | [0.11488246 0.55703126 0.88039733 0.81953129] | 13C NMR | 101 MHz | DMSO-d6 | 173.4, 170.9, 162.9, 151.6, 139.5, 134.1, 132.7, 125.0, 124.1, 120.0, 112.1, 107.7, 51.9, 31.9, 29.0 | null | [(173.4, None, None), (170.9, None, None), (162.9, None, None), (151.6, None, None), (139.5, None, None), (134.1, None, None), (132.7, None, None), (125.0, None, None), (124.1, None, None), (120.0, None, None), (112.1, None, None), (107.7, None, None), (51.9, None, None), (31.9, None, None), (29.0, None, None)] | 17 | 15 | 15 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(OC)cc2NC(=O)CCC(=O)OC)cc1 | 35 | 35 | [0.37447262 0.08701172 0.62191175 0.19794923] | [0.11598709 0.20976564 0.88039733 0.47421877] | 1H NMR | 300 MHz | CDCl3 | 10.74 (br s, 1 H), 8.36 (d, J = 2.7 Hz, 1 H), 7.90 (d, J = 8.9 Hz, 2 H), 7.87 (d, J = 9.0 Hz, 1 H), 7.09 (d, J = 9.0 Hz, 2 H), 6.76 (dd, J = 2.7, 9.0 Hz, 1 H), 3.96 (s, 3 H), 3.95 (s, 3 H), 3.78 (s, 3 H), 2.87 (br. s, 4 H) | null | [('brs', [], '1H', 10.74, 10.74), ('d', ['2.7Hz'], '1H', 8.36, 8.36), ('d', ['8.9Hz'], '2H', 7.9, 7.9), ('d', ['9.0Hz'], '1H', 7.87, 7.87), ('d', ['9.0Hz'], '2H', 7.09, 7.09), ('dd', ['2.7Hz', '9.0Hz'], '1H', 6.76, 6.76), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 3.95, 3.95), ('s', [], '3H', 3.78, 3.78), ('brs', [],... | 21 | 11 | 21 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(OC)cc2NC(=O)CCC(=O)OC)cc1 | 35 | 35 | [0.37447262 0.08701172 0.62191175 0.19794923] | [0.11598709 0.20976564 0.88039733 0.47421877] | 13C NMR | 101 MHz | CDCl3 | 173.2, 170.1, 162.8, 161.7, 146.7, 136.9, 133.4, 124.1, 123.7, 114.4, 110.9, 103.5, 55.7, 55.6, 52.0, 32.8, 29.1 | null | [(173.2, None, None), (170.1, None, None), (162.8, None, None), (161.7, None, None), (146.7, None, None), (136.9, None, None), (133.4, None, None), (124.1, None, None), (123.7, None, None), (114.4, None, None), (110.9, None, None), (103.5, None, None), (55.7, None, None), (55.6, None, None), (52.0, None, None), (32.8, ... | 19 | 17 | 17 |
10.1039_d2ob00214k | O(C)C(=O)CCC(=O)Nc1cc(OC)ccc1N=Nc1ccc(Br)cc1 | 35 | 35 | [0.37502496 0.55859379 0.62135947 0.66953131] | [0.11488246 0.68125006 0.88150191 0.92031251] | 1H NMR | 300 MHz | CDCl3 | 10.66 (br s, 1 H), 8.32 (d, J = 2.7 Hz, 1 H), 7.84 (d, J = 9.0 Hz, 1 H), 7.74 (d, J = 8.8 Hz, 2 H), 7.65 (d, J = 8.8 Hz, 2 H), 6.72 (dd, J = 2.7, 9.1 Hz, 1 H), 3.91 (s, 3 H), 3.72 (s, 3 H), 2.81 (s, 4 H) | null | [('brs', [], '1H', 10.66, 10.66), ('d', ['2.7Hz'], '1H', 8.32, 8.32), ('d', ['9.0Hz'], '1H', 7.84, 7.84), ('d', ['8.8Hz'], '2H', 7.74, 7.74), ('d', ['8.8Hz'], '2H', 7.65, 7.65), ('dd', ['2.7Hz', '9.1Hz'], '1H', 6.72, 6.72), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.72, 3.72), ('s', [], '4H', 2.81, 2.81)] | 18 | 10 | 18 |
10.1039_d2ob00214k | O(C)C(=O)CCC(=O)Nc1cc(OC)ccc1N=Nc1ccc(Br)cc1 | 35 | 35 | [0.37502496 0.55859379 0.62135947 0.66953131] | [0.11488246 0.68125006 0.88150191 0.92031251] | 13C NMR | 75 MHz | CDCl3 | 173.2, 170.3, 163.8, 151.2, 137.5, 133.4, 132.4, 124.7, 124.4, 123.8, 111.1, 103.5, 55.8, 52.0, 32.8, 29.0 | null | [(173.2, None, None), (170.3, None, None), (163.8, None, None), (151.2, None, None), (137.5, None, None), (133.4, None, None), (132.4, None, None), (124.7, None, None), (124.4, None, None), (123.8, None, None), (111.1, None, None), (103.5, None, None), (55.8, None, None), (52.0, None, None), (32.8, None, None), (29.0, ... | 18 | 16 | 16 |
10.1039_d2ob00214k | O(C)c1ccc(N=Nc2ccc(N(C)C)cc2)c(N2C(=O)CCC2=O)c1 | 36 | 36 | [0.38938526 0.15859376 0.60810377 0.29609376] | [0.11488246 0.3060547 0.88039733 0.54531251] | 1H NMR | 300 MHz | CDCl3 | 7.89 (d, J = 9.1 Hz, 1 H), 7.69 (d, J = 9.0 Hz, 2 H), 7.05 (dd, J = 2.7, 9.1 Hz, 1 H), 6.82 (d, J = 2.7 Hz, 1 H), 6.72 (d, J = 9.1 Hz, 2 H), 3.88 (s, 3 H), 3.08 (s, 6 H), 2.97 (s, 4 H) | null | [('d', ['9.1Hz'], '1H', 7.89, 7.89), ('d', ['9.0Hz'], '2H', 7.69, 7.69), ('dd', ['2.7Hz', '9.1Hz'], '1H', 7.05, 7.05), ('d', ['2.7Hz'], '1H', 6.82, 6.82), ('d', ['9.1Hz'], '2H', 6.72, 6.72), ('s', [], '3H', 3.88, 3.88), ('s', [], '6H', 3.08, 3.08), ('s', [], '4H', 2.97, 2.97)] | 20 | 8 | 20 |
10.1039_d2ob00214k | O(C)c1ccc(N=Nc2ccc(N(C)C)cc2)c(N2C(=O)CCC2=O)c1 | 36 | 36 | [0.38938526 0.15859376 0.60810377 0.29609376] | [0.11488246 0.3060547 0.88039733 0.54531251] | 13C NMR | 101 MHz | CDCl3 | 176.4, 161.1, 152.3, 144.0, 141.8, 131.5, 124.7, 118.8, 116.3, 113.3, 111.5, 55.7, 40.3, 28.8 | null | [(176.4, None, None), (161.1, None, None), (152.3, None, None), (144.0, None, None), (141.8, None, None), (131.5, None, None), (124.7, None, None), (118.8, None, None), (116.3, None, None), (113.3, None, None), (111.5, None, None), (55.7, None, None), (40.3, None, None), (28.8, None, None)] | 19 | 14 | 14 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(N3CCN(C)CC3)cc2)c(N2C(=O)CCC2=O)c1 | 37 | 37 | [0.36729248 0.43359379 0.62853958 0.58046876] | [0.11433013 0.59296879 0.88094957 0.85468754] | 1H NMR | 400 MHz | CD3OD | 7.85 (d, J = 9.1 Hz, 1 H), 7.69 (d, J = 9.1 Hz, 2 H), 7.12 (dd, J = 2.6, 9.1 Hz, 1 H), 7.03 (d, J = 9.1 Hz, 2 H), 6.96 (d, J = 2.9 Hz, 1 H), 3.89 (s, 3 H), 3.46-3.39 (m, 4 H), 2.96 (s, 4 H), 2.79 (t, J = 4.4 Hz, 4 H), 2.48 (s, 3 H) | null | [('d', ['9.1Hz'], '1H', 7.85, 7.85), ('d', ['9.1Hz'], '2H', 7.69, 7.69), ('dd', ['2.6Hz', '9.1Hz'], '1H', 7.12, 7.12), ('d', ['9.1Hz'], '2H', 7.03, 7.03), ('d', ['2.9Hz'], '1H', 6.96, 6.96), ('s', [], '3H', 3.89, 3.89), ('m', [], '4H', 3.46, 3.39), ('s', [], '4H', 2.96, 2.96), ('t', ['4.4Hz'], '4H', 2.79, 2.79), ('s', ... | 25 | 10 | 25 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(N3CCN(C)CC3)cc2)c(N2C(=O)CCC2=O)c1 | 37 | 37 | [0.36729248 0.43359379 0.62853958 0.58046876] | [0.11433013 0.59296879 0.88094957 0.85468754] | 13C NMR | 101 MHz | CD3OD | 177.7, 161.8, 152.8, 145.7, 141.7, 132.4, 124.0, 117.9, 115.7, 114.7, 113.5, 55.0, 53.9, 46.7, 44.0, 28.3 | null | [(177.7, None, None), (161.8, None, None), (152.8, None, None), (145.7, None, None), (141.7, None, None), (132.4, None, None), (124.0, None, None), (117.9, None, None), (115.7, None, None), (114.7, None, None), (113.5, None, None), (55.0, None, None), (53.9, None, None), (46.7, None, None), (44.0, None, None), (28.3, N... | 22 | 16 | 16 |
10.1039_d2ob00214k | N(C(=O)OC(C)(C)C)c1cc(N=Nc2cc(OC)c(OC)c(OC)c2)ccc1O | 38 | 38 | [0.3882806 0.08696289 0.60810377 0.21660157] | [0.11543478 0.22851564 0.88039733 0.46796879] | 1H NMR | 300 MHz | CDCl3 | 8.73 (br s, 1 H), 7.76 (d, J = 1.6 Hz, 1 H), 7.68 (dd, J = 2.0, 8.7 Hz, 1 H), 7.20 (s, 2 H), 7.08 (d, J = 8.8 Hz, 1 H), 6.79 (br s, 1 H), 3.96 (s, 6 H), 3.94 (s, 3 H), 1.56 (s, 9 H) | null | [('brs', [], '1H', 8.73, 8.73), ('d', ['1.6Hz'], '1H', 7.76, 7.76), ('dd', ['2.0Hz', '8.7Hz'], '1H', 7.68, 7.68), ('s', [], '2H', 7.2, 7.2), ('d', ['8.8Hz'], '1H', 7.08, 7.08), ('brs', [], '1H', 6.79, 6.79), ('s', [], '6H', 3.96, 3.96), ('s', [], '3H', 3.94, 3.94), ('s', [], '9H', 1.56, 1.56)] | 25 | 9 | 25 |
10.1039_d2ob00214k | N(C(=O)OC(C)(C)C)c1cc(N=Nc2cc(OC)c(OC)c(OC)c2)ccc1O | 38 | 38 | [0.3882806 0.08696289 0.60810377 0.21660157] | [0.11543478 0.22851564 0.88039733 0.46796879] | 13C NMR | 101 MHz | CDCl3 | 154.8, 153.6, 148.4, 140.6, 129.9, 126.8, 122.1, 118.8, 112.6, 105.2, 100.2, 82.4, 61.1, 56.3, 28.2 | null | [(154.8, None, None), (153.6, None, None), (148.4, None, None), (140.6, None, None), (129.9, None, None), (126.8, None, None), (122.1, None, None), (118.8, None, None), (112.6, None, None), (105.2, None, None), (100.2, None, None), (82.4, None, None), (61.1, None, None), (56.3, None, None), (28.2, None, None)] | 20 | 15 | 15 |
10.1039_d2ob00214k | c1(OC)ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)OC(C)(C)C | 38 | 38 | [0.38275741 0.55234377 0.61362696 0.68203126] | [0.11653942 0.69453129 0.88094957 0.88515626] | 1H NMR | 300 MHz | CDCl3 | 8.72 (s, 1 H), 7.62 (dd, J = 2.4, 8.6 Hz, 1 H), 7.26 (s, 2 H), 7.17 (s, 1 H), 6.98 (d, J = 8.7 Hz, 1 H), 3.97 (s, 9 H), 3.93 (s, 3 H), 1.57 (s, 9 H) | null | [('s', [], '1H', 8.72, 8.72), ('dd', ['2.4Hz', '8.6Hz'], '1H', 7.62, 7.62), ('s', [], '2H', 7.26, 7.26), ('s', [], '1H', 7.17, 7.17), ('d', ['8.7Hz'], '1H', 6.98, 6.98), ('s', [], '9H', 3.97, 3.97), ('s', [], '3H', 3.93, 3.93), ('s', [], '9H', 1.57, 1.57)] | 27 | 9 | 27 |
10.1039_d2ob00214k | c1(OC)ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)OC(C)(C)C | 38 | 38 | [0.38275741 0.55234377 0.61362696 0.68203126] | [0.11653942 0.69453129 0.88094957 0.88515626] | 13C NMR | 75 MHz | CDCl3 | 153.4, 152.5, 149.7, 148.6, 146.9, 139.9, 128.7, 119.0, 111.1, 109.6, 100.1, 80.6, 61.0, 56.2, 56.0, 28.3 | null | [(153.4, None, None), (152.5, None, None), (149.7, None, None), (148.6, None, None), (146.9, None, None), (139.9, None, None), (128.7, None, None), (119.0, None, None), (111.1, None, None), (109.6, None, None), (100.1, None, None), (80.6, None, None), (61.0, None, None), (56.2, None, None), (56.0, None, None), (28.3, N... | 21 | 16 | 16 |
10.1039_d2ob00214k | [N+](=O)([O-])c1ccc(OC)cc1N1C(=O)CCC1=O | 39 | 39 | [0.44793112 0.21015626 0.54790096 0.30000001] | [0.11543478 0.31113283 0.88039733 0.625 ] | 1H NMR | 250 MHz | CDCl3 | 8.27 (d, J = 9.3 Hz, 1 H), 7.07 (dd, J = 2.7, 9.1 Hz, 1 H), 6.83 (d, J = 2.6 Hz, 1 H), 3.94 (s, 3 H), 3.16-2.82 (m, 4 H) | null | [('d', ['9.3Hz'], '1H', 8.27, 8.27), ('dd', ['2.7Hz', '9.1Hz'], '1H', 7.07, 7.07), ('d', ['2.6Hz'], '1H', 6.83, 6.83), ('s', [], '3H', 3.94, 3.94), ('m', [], '4H', 3.16, 2.82)] | 10 | 5 | 10 |
10.1039_d2ob00214k | [N+](=O)([O-])c1ccc(OC)cc1N1C(=O)CCC1=O | 39 | 39 | [0.44793112 0.21015626 0.54790096 0.30000001] | [0.11543478 0.31113283 0.88039733 0.625 ] | 13C NMR | 63 MHz | CDCl3 | 176.3, 164.9, 139.0, 129.3, 129.2, 116.9, 115.7, 57.2, 29.8 | null | [(176.3, None, None), (164.9, None, None), (139.0, None, None), (129.3, None, None), (129.2, None, None), (116.9, None, None), (115.7, None, None), (57.2, None, None), (29.8, None, None)] | 11 | 9 | 9 |
10.1039_d2ob00214k | [N+](=O)([O-])c1cc(OC)ccc1N1C(=O)CCC1=O | 39 | 39 | [0.42528602 0.70937501 0.572203 0.78437504] | [0.11598709 0.79687507 0.88039733 0.90937504] | 1H NMR | 300 MHz | CDCl3 | 7.70 (dd, J = 1.2, 1.8 Hz, 1 H), 7.28-7.25 (m, 2 H), 3.92 (s, 3 H), 2.94 (d, J = 5.2 Hz, 4 H) | null | [('dd', ['1.2Hz', '1.8Hz'], '1H', 7.7, 7.7), ('m', [], '2H', 7.28, 7.25), ('s', [], '3H', 3.92, 3.92), ('d', ['5.2Hz'], '4H', 2.94, 2.94)] | 10 | 5 | 10 |
10.1039_d2ob00214k | [N+](=O)([O-])c1cc(OC)ccc1N1C(=O)CCC1=O | 39 | 39 | [0.42528602 0.70937501 0.572203 0.78437504] | [0.11598709 0.79687507 0.88039733 0.90937504] | 13C NMR | 75 MHz | CDCl3 | 175.7, 160.3, 145.7, 131.3, 120.3, 118.3, 110.9, 56.2, 28.7 | null | [(175.7, None, None), (160.3, None, None), (145.7, None, None), (131.3, None, None), (120.3, None, None), (118.3, None, None), (110.9, None, None), (56.2, None, None), (28.7, None, None)] | 11 | 9 | 9 |
10.1039_d2ob00214k | O(C)C(=O)CCC(=O)Nc1cc(OC)ccc1N=Nc1ccc(O)c(OC)c1 | 40 | 40 | [0.37447262 0.38593751 0.62191175 0.51796876] | [0.11543478 0.52968751 0.88094957 0.84062503] | 1H NMR | 300 MHz | CDCl3 | 10.85 (s, 1 H), 8.31 (d, J = 2.8 Hz, 1 H), 7.81 (d, J = 9.0 Hz, 1 H), 7.52-7.44 (m, 2 H), 7.06 (d, J = 8.9 Hz, 1 H), 6.71 (dd, J = 2.7, 9.0 Hz, 1 H), 4.01 (s, 3 H), 3.90 (s, 3 H), 3.71 (s, 3 H), 2.80 (s, 4 H) | null | [('s', [], '1H', 10.85, 10.85), ('d', ['2.8Hz'], '1H', 8.31, 8.31), ('d', ['9.0Hz'], '1H', 7.81, 7.81), ('m', [], '2H', 7.52, 7.44), ('d', ['8.9Hz'], '1H', 7.06, 7.06), ('dd', ['2.7Hz', '9.0Hz'], '1H', 6.71, 6.71), ('s', [], '3H', 4.01, 4.01), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 3.71, 3.71), ('s', [], '4H', 2.8,... | 21 | 13 | 20 |
10.1039_d2ob00214k | O(C)C(=O)CCC(=O)Nc1cc(OC)ccc1N=Nc1ccc(O)c(OC)c1 | 40 | 40 | [0.37447262 0.38593751 0.62191175 0.51796876] | [0.11543478 0.52968751 0.88094957 0.84062503] | 13C NMR | 63 MHz | CDCl3 | 174.1, 171.2, 163.6, 149.3, 148.1, 147.3, 137.5, 134.2, 125.5, 120.6, 115.3, 111.7, 104.6, 103.0, 57.0, 56.6, 52.9, 33.8, 30.1 | null | [(174.1, None, None), (171.2, None, None), (163.6, None, None), (149.3, None, None), (148.1, None, None), (147.3, None, None), (137.5, None, None), (134.2, None, None), (125.5, None, None), (120.6, None, None), (115.3, None, None), (111.7, None, None), (104.6, None, None), (103.0, None, None), (57.0, None, None), (56.6... | 19 | 19 | 19 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2cc(OC)c(O)c(OC)c2)c(N2C(=O)CCC2=O)c1 | 41 | 41 | [0.38441438 0.08730469 0.61307467 0.22890626] | [0.11488246 0.24218752 0.88039733 0.50546877] | 1H NMR | 300 MHz | CDCl3 | 7.88 (d, J = 9.0 Hz, 1 H), 7.09 (s, 2 H), 7.06 (dd, J = 2.6, 9.1 Hz, 1 H), 6.85 (d, J = 2.6 Hz, 1 H), 3.95 (s, 6 H), 3.90 (s, 3 H), 3.02-2.87 (m, 4 H) | null | [('d', ['9.0Hz'], '1H', 7.88, 7.88), ('s', [], '2H', 7.09, 7.09), ('dd', ['2.6Hz', '9.1Hz'], '1H', 7.06, 7.06), ('d', ['2.6Hz'], '1H', 6.85, 6.85), ('s', [], '6H', 3.95, 3.95), ('s', [], '3H', 3.9, 3.9), ('m', [], '4H', 3.02, 2.87)] | 19 | 8 | 18 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2cc(OC)c(O)c(OC)c2)c(N2C(=O)CCC2=O)c1 | 41 | 41 | [0.38441438 0.08730469 0.61307467 0.22890626] | [0.11488246 0.24218752 0.88039733 0.50546877] | 13C NMR | 101 MHz | CDCl3 | 176.1, 162.0, 147.1, 146.0, 141.1, 137.8, 132.3, 118.8, 116.3, 113.5, 100.3, 56.2, 55.8, 28.8 | null | [(176.1, None, None), (162.0, None, None), (147.1, None, None), (146.0, None, None), (141.1, None, None), (137.8, None, None), (132.3, None, None), (118.8, None, None), (116.3, None, None), (113.5, None, None), (100.3, None, None), (56.2, None, None), (55.8, None, None), (28.8, None, None)] | 19 | 14 | 14 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(OC)c(OC)c2)c(N2C(=O)CCC2=O)c1 | 41 | 41 | [0.38441438 0.58984379 0.61196999 0.73203131] | [0.11488246 0.74375006 0.88150191 0.90781256] | 1H NMR | 300 MHz | CDCl3 | 7.91 (d, J = 9.0 Hz, 1 H), 7.46 (dd, J = 2.2, 8.5 Hz, 1 H), 7.29 (d, J = 2.1 Hz, 1 H), 7.07 (dd, J = 2.8, 9.1 Hz, 1 H), 6.97 (d, J = 8.6 Hz, 1 H), 6.86 (d, J = 2.8 Hz, 1 H), 3.97 (s, 3 H), 3.93 (s, 3 H), 3.90 (s, 3 H), 3.03-2.90 (m, 4 H) | null | [('d', ['9.0Hz'], '1H', 7.91, 7.91), ('dd', ['2.2Hz', '8.5Hz'], '1H', 7.46, 7.46), ('d', ['2.1Hz'], '1H', 7.29, 7.29), ('dd', ['2.8Hz', '9.1Hz'], '1H', 7.07, 7.07), ('d', ['8.6Hz'], '1H', 6.97, 6.97), ('d', ['2.8Hz'], '1H', 6.86, 6.86), ('s', [], '3H', 3.97, 3.97), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.9, 3.9)... | 19 | 10 | 19 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2ccc(OC)c(OC)c2)c(N2C(=O)CCC2=O)c1 | 41 | 41 | [0.38441438 0.58984379 0.61196999 0.73203131] | [0.11488246 0.74375006 0.88150191 0.90781256] | 13C NMR | 101 MHz | CDCl3 | 176.2, 162.0, 151.8, 149.4, 147.3, 141.2, 132.2, 119.4, 119.1, 116.3, 113.5, 110.5, 102.9, 56.2, 55.8, 55.7, 28.8 | null | [(176.2, None, None), (162.0, None, None), (151.8, None, None), (149.4, None, None), (147.3, None, None), (141.2, None, None), (132.2, None, None), (119.4, None, None), (119.1, None, None), (116.3, None, None), (113.5, None, None), (110.5, None, None), (102.9, None, None), (56.2, None, None), (55.8, None, None), (55.7,... | 19 | 17 | 17 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2cc(OC)c(OCCN3CCN(C)CC3)c(OC)c2)c(N2C(=O)CCC2=O)c1 | 42 | 42 | [0.33636259 0.28437501 0.66002183 0.42656253] | [0.11433013 0.43906252 0.88094957 0.80078132] | 1H NMR | 300 MHz | CDCl3 | 7.89 (d, J = 9.0 Hz, 1 H), 7.07 (dd, J = 2.7, 9.1 Hz, 1 H), 7.03 (s, 2 H), 6.87 (d, J = 2.7 Hz, 1 H), 4.17 (t, J = 5.8 Hz, 2 H), 3.90 (s, 3 H), 3.90 (s, 6 H), 3.03-2.87 (m, 4 H), 2.82 (t, J = 5.8 Hz, 2 H), 2.69 (br s, 4 H), 2.56 (br s, 4 H), 2.34 (s, 3 H) | null | [('d', ['9.0Hz'], '1H', 7.89, 7.89), ('dd', ['2.7Hz', '9.1Hz'], '1H', 7.07, 7.07), ('s', [], '2H', 7.03, 7.03), ('d', ['2.7Hz'], '1H', 6.87, 6.87), ('t', ['5.8Hz'], '2H', 4.17, 4.17), ('s', [], '3H', 3.9, 3.9), ('s', [], '6H', 3.9, 3.9), ('m', [], '4H', 3.03, 2.87), ('t', ['5.8Hz'], '2H', 2.82, 2.82), ('brs', [], '4H',... | 33 | 12 | 33 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2cc(OC)c(OCCN3CCN(C)CC3)c(OC)c2)c(N2C(=O)CCC2=O)c1 | 42 | 42 | [0.33636259 0.28437501 0.66002183 0.42656253] | [0.11433013 0.43906252 0.88094957 0.80078132] | 13C NMR | 75 MHz | CDCl3 | 176.1, 162.3, 153.6, 148.9, 141.0, 139.7, 132.7, 118.8, 116.3, 113.5, 100.2, 70.6, 57.9, 56.0, 55.8, 55.0, 53.3, 46.0, 28.8 | null | [(176.1, None, None), (162.3, None, None), (153.6, None, None), (148.9, None, None), (141.0, None, None), (139.7, None, None), (132.7, None, None), (118.8, None, None), (116.3, None, None), (113.5, None, None), (100.2, None, None), (70.6, None, None), (57.9, None, None), (56.0, None, None), (55.8, None, None), (55.0, N... | 26 | 19 | 19 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2cc(OC)c(OCCBr)c(OC)c2)c(N2C(=O)CCC2=O)c1 | 43 | 43 | [0.36287391 0.08710938 0.63351048 0.22910157] | [0.11433013 0.24218752 0.88094957 0.50507817] | 1H NMR | 400 MHz | CDCl3 | 7.91 (d, J = 9.1 Hz, 1 H), 7.09 (dd, J = 2.6, 9.1 Hz, 1 H), 7.06 (s, 2 H), 6.89 (d, J = 2.6 Hz, 1 H), 4.35 (t, J = 7.2 Hz, 2 H), 3.93 (s, 6 H), 3.92 (s, 3 H), 3.65 (t, J = 7.3 Hz, 2 H), 3.06-2.87 (m, 4 H) | null | [('d', ['9.1Hz'], '1H', 7.91, 7.91), ('dd', ['2.6Hz', '9.1Hz'], '1H', 7.09, 7.09), ('s', [], '2H', 7.06, 7.06), ('d', ['2.6Hz'], '1H', 6.89, 6.89), ('t', ['7.2Hz'], '2H', 4.35, 4.35), ('s', [], '6H', 3.93, 3.93), ('s', [], '3H', 3.92, 3.92), ('t', ['7.3Hz'], '2H', 3.65, 3.65), ('m', [], '4H', 3.06, 2.87)] | 22 | 9 | 22 |
10.1039_d2ob00214k | O(C)c1ccc(/N=N/c2cc(OC)c(OCCBr)c(OC)c2)c(N2C(=O)CCC2=O)c1 | 43 | 43 | [0.36287391 0.08710938 0.63351048 0.22910157] | [0.11433013 0.24218752 0.88094957 0.50507817] | 13C NMR | 101 MHz | CDCl3 | 176.1, 162.5, 153.4, 149.2, 141.0, 138.7, 132.8, 118.8, 116.3, 113.5, 100.1, 72.8, 56.1, 55.9, 29.6, 28.8 | null | [(176.1, None, None), (162.5, None, None), (153.4, None, None), (149.2, None, None), (141.0, None, None), (138.7, None, None), (132.8, None, None), (118.8, None, None), (116.3, None, None), (113.5, None, None), (100.1, None, None), (72.8, None, None), (56.1, None, None), (55.9, None, None), (29.6, None, None), (28.8, N... | 21 | 16 | 16 |
10.1039_d2ob00214k | O(C)c1ccc(NC(=O)CCC(=O)OC)c(/N=N/c2cc(OC)c(O)c(OC)c2)c1 | 43 | 43 | [0.37447262 0.61484381 0.62135947 0.74453126] | [0.11543478 0.75625001 0.87984499 0.91875003] | 1H NMR | 300 MHz | CDCl3 | 9.67 (br s, 1 H), 8.54 (d, J = 9.1 Hz, 1 H), 7.32 (s, 2 H), 7.27 (s, 1 H), 7.03 (dd, J = 3.0, 9.1 Hz, 1 H), 5.98 (s, 1 H), 4.03 (s, 6 H), 3.86 (s, 3 H), 3.67 (s, 3 H), 2.84-2.72 (m, 4 H) | null | [('brs', [], '1H', 9.67, 9.67), ('d', ['9.1Hz'], '1H', 8.54, 8.54), ('s', [], '2H', 7.32, 7.32), ('s', [], '1H', 7.27, 7.27), ('dd', ['3.0Hz', '9.1Hz'], '1H', 7.03, 7.03), ('s', [], '1H', 5.98, 5.98), ('s', [], '6H', 4.03, 4.03), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.67, 3.67), ('m', [], '4H', 2.84, 2.72)] | 23 | 11 | 23 |
10.1039_d2ob00214k | O(C)c1ccc(NC(=O)CCC(=O)OC)c(/N=N/c2cc(OC)c(O)c(OC)c2)c1 | 43 | 43 | [0.37447262 0.61484381 0.62135947 0.74453126] | [0.11543478 0.75625001 0.87984499 0.91875003] | 13C NMR | 75 MHz | CDCl3 | 173.4, 169.3, 155.8, 147.3, 145.5, 140.0, 138.4, 130.4, 121.6, 119.3, 101.4, 100.7, 56.5, 55.6, 52.0, 32.8, 29.5 | null | [(173.4, None, None), (169.3, None, None), (155.8, None, None), (147.3, None, None), (145.5, None, None), (140.0, None, None), (138.4, None, None), (130.4, None, None), (121.6, None, None), (119.3, None, None), (101.4, None, None), (100.7, None, None), (56.5, None, None), (55.6, None, None), (52.0, None, None), (32.8, ... | 20 | 17 | 17 |
10.1039_d2ob00214k | O(C)c1ccc(NC(=O)CCC(=O)OC)c(/N=N/c2cc(OC)c(OC)c(OC)c2)c1 | 44 | 44 | [0.37447262 0.41054689 0.62191175 0.53945314] | [0.11488246 0.55156253 0.88039733 0.81406256] | 1H NMR | 300 MHz | CDCl3 | 9.66 (br s, 1 H), 8.53 (d, J = 9.1 Hz, 1 H), 7.31 (d, J = 3.0 Hz, 1 H), 7.25 (s, 2 H), 7.04 (dd, J = 3.0, 9.2 Hz, 1 H), 3.97 (s, 6 H), 3.94 (s, 3 H), 3.84 (s, 3 H), 3.65 (s, 3 H), 2.81-2.68 (m, 4 H) | null | [('brs', [], '1H', 9.66, 9.66), ('d', ['9.1Hz'], '1H', 8.53, 8.53), ('d', ['3.0Hz'], '1H', 7.31, 7.31), ('s', [], '2H', 7.25, 7.25), ('dd', ['3.0Hz', '9.2Hz'], '1H', 7.04, 7.04), ('s', [], '6H', 3.97, 3.97), ('s', [], '3H', 3.94, 3.94), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.65, 3.65), ('m', [], '4H', 2.81, 2.6... | 25 | 11 | 25 |
10.1039_d2ob00214k | O(C)c1ccc(NC(=O)CCC(=O)OC)c(/N=N/c2cc(OC)c(OC)c(OC)c2)c1 | 44 | 44 | [0.37447262 0.41054689 0.62191175 0.53945314] | [0.11488246 0.55156253 0.88039733 0.81406256] | 13C NMR | 101 MHz | CDCl3 | 173.4, 169.4, 155.8, 153.7, 148.4, 141.1, 139.9, 130.7, 121.7, 119.9, 101.5, 100.6, 61.1, 56.3, 55.6, 52.0, 32.8, 29.5 | null | [(173.4, None, None), (169.4, None, None), (155.8, None, None), (153.7, None, None), (148.4, None, None), (141.1, None, None), (139.9, None, None), (130.7, None, None), (121.7, None, None), (119.9, None, None), (101.5, None, None), (100.6, None, None), (61.1, None, None), (56.3, None, None), (55.6, None, None), (52.0, ... | 21 | 18 | 18 |
10.1039_d2ob00214k | O(C)c1c(OC)cc(N=Nc2ccc(O)cc2O)cc1OC | 45 | 45 | [0.38993757 0.53437504 0.60755148 0.64765629] | [0.11543478 0.65859376 0.88094957 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 13.83 (br s, 1 H), 7.76 (d, J = 8.8 Hz, 1 H), 7.10 (s, 2 H), 6.58 (dd, J = 2.5, 8.6 Hz, 1 H), 6.46 (d, J = 2.6 Hz, 1 H), 3.97 (s, 6 H), 3.95 (s, 3 H) | null | [('brs', [], '1H', 13.83, 13.83), ('d', ['8.8Hz'], '1H', 7.76, 7.76), ('s', [], '2H', 7.1, 7.1), ('dd', ['2.5Hz', '8.6Hz'], '1H', 6.58, 6.58), ('d', ['2.6Hz'], '1H', 6.46, 6.46), ('s', [], '6H', 3.97, 3.97), ('s', [], '3H', 3.95, 3.95)] | 16 | 8 | 15 |
10.1039_d2ob00214k | O(C)c1c(OC)cc(N=Nc2ccc(O)cc2O)cc1OC | 45 | 45 | [0.38993757 0.53437504 0.60755148 0.64765629] | [0.11543478 0.65859376 0.88094957 0.89609381] | 13C NMR | 101 MHz | CDCl3 | 160.7, 156.6, 153.7, 145.9, 139.7, 135.1, 132.9, 108.9, 103.8, 99.0, 61.1, 56.3 | null | [(160.7, None, None), (156.6, None, None), (153.7, None, None), (145.9, None, None), (139.7, None, None), (135.1, None, None), (132.9, None, None), (108.9, None, None), (103.8, None, None), (99.0, None, None), (61.1, None, None), (56.3, None, None)] | 15 | 12 | 12 |
10.1039_d2ob00214k | O(c1cc(/N=N/c2cc(OC)c(OC)c(OC)c2)ccc1O)[Si](C)(C)C(C)(C)C | 46 | 46 | [0.37723421 0.57734379 0.61749319 0.68984376] | [0.11598709 0.70234379 0.88039733 0.89218756] | 1H NMR | 250 MHz | CDCl3 | 7.57 (dd, J = 2.2, 8.6 Hz, 1 H), 7.45 (d, J = 2.2 Hz, 1 H), 7.20 (s, 2 H), 7.06 (d, J = 8.6 Hz, 1 H), 5.81 (s, 1 H), 3.98 (s, 6 H), 3.93 (s, 3 H), 1.06 (s, 9 H), 0.36 (s, 6 H) | null | [('dd', ['2.2Hz', '8.6Hz'], '1H', 7.57, 7.57), ('d', ['2.2Hz'], '1H', 7.45, 7.45), ('s', [], '2H', 7.2, 7.2), ('d', ['8.6Hz'], '1H', 7.06, 7.06), ('s', [], '1H', 5.81, 5.81), ('s', [], '6H', 3.98, 3.98), ('s', [], '3H', 3.93, 3.93), ('s', [], '9H', 1.06, 1.06), ('s', [], '6H', 0.36, 0.36)] | 30 | 9 | 30 |
10.1039_d2ob00214k | O(c1cc(/N=N/c2cc(OC)c(OC)c(OC)c2)ccc1O)[Si](C)(C)C(C)(C)C | 46 | 46 | [0.37723421 0.57734379 0.61749319 0.68984376] | [0.11598709 0.70234379 0.88039733 0.89218756] | 13C NMR | 63 MHz | CDCl3 | 153.5, 150.3, 148.5, 147.8, 146.5, 142.8, 119.6, 117.5, 110.7, 100.1, 61.0, 56.2, 25.7, 18.2,-4.3 | null | [(153.5, None, None), (150.3, None, None), (148.5, None, None), (147.8, None, None), (146.5, None, None), (142.8, None, None), (119.6, None, None), (117.5, None, None), (110.7, None, None), (100.1, None, None), (61.0, None, None), (56.2, None, None), (25.7, None, None), (18.2, None, None), (-4.3, None, None)] | 21 | 15 | 15 |
10.1039_d2ob00214k | O(C)c1c(OC)cc(/N=N/c2ccc(O)c(Br)c2)cc1OC | 47 | 47 | [0.38883294 0.20976564 0.60755148 0.34218751] | [0.11433013 0.35371094 0.88094957 0.59296879] | 1H NMR | 250 MHz | CDCl3 | 8.11 (d, J = 2.2 Hz, 1 H), 7.88 (dd, J = 2.3, 8.7 Hz, 1 H), 7.23 (s, 2 H), 7.17 (d, J = 8.6 Hz, 1 H), 5.83 (s, 1 H), 3.97 (s, 6 H), 3.95 (s, 3 H) | null | [('d', ['2.2Hz'], '1H', 8.11, 8.11), ('dd', ['2.3Hz', '8.7Hz'], '1H', 7.88, 7.88), ('s', [], '2H', 7.23, 7.23), ('d', ['8.6Hz'], '1H', 7.17, 7.17), ('s', [], '1H', 5.83, 5.83), ('s', [], '6H', 3.97, 3.97), ('s', [], '3H', 3.95, 3.95)] | 15 | 7 | 15 |
10.1039_d2ob00214k | O(C)c1c(OC)cc(/N=N/c2ccc(O)c(Br)c2)cc1OC | 47 | 47 | [0.38883294 0.20976564 0.60755148 0.34218751] | [0.11433013 0.35371094 0.88094957 0.59296879] | 13C NMR | 101 MHz | CDCl3 | 154.4, 153.5, 148.2, 147.2, 140.6, 125.5, 116.1, 111.1, 100.3, 61.1, 56.2 | null | [(154.4, None, None), (153.5, None, None), (148.2, None, None), (147.2, None, None), (140.6, None, None), (125.5, None, None), (116.1, None, None), (111.1, None, None), (100.3, None, None), (61.1, None, None), (56.2, None, None)] | 15 | 12 | 11 |
10.1039_d2ob00214k | O(C)c1c(OC)cc(/N=N/c2c(O)ccc3ccccc23)cc1OC | 52 | 52 | [0.40761179 0.18525391 0.58656333 0.32421875] | [0.11488246 0.33613282 0.88150191 0.59843753] | 1H NMR | 600 MHz | CDCl3 | 8.58 (d, J = 8.3 Hz, 1 H), 7.74 (d, J = 9.4 Hz, 1 H), 7.65 (d, J = 7.9 Hz, 1 H), 7.58 (ddd, J = 1.1, 7.2, 8.3 Hz, 1 H), 7.41 (ddd, J = 0.9, 7.2, 7.9 Hz, 1 H), 7.04 (s, 2 H), 6.96 (d, J = 9.4 Hz, 1 H), 3.98 (s, 6 H), 3.93 (s, 3 H) | null | [('d', ['8.3Hz'], '1H', 8.58, 8.58), ('d', ['9.4Hz'], '1H', 7.74, 7.74), ('d', ['7.9Hz'], '1H', 7.65, 7.65), ('ddd', ['1.1Hz', '7.2Hz', '8.3Hz'], '1H', 7.58, 7.58), ('ddd', ['0.9Hz', '7.2Hz', '7.9Hz'], '1H', 7.41, 7.41), ('s', [], '2H', 7.04, 7.04), ('d', ['9.4Hz'], '1H', 6.96, 6.96), ('s', [], '6H', 3.98, 3.98), ('s',... | 18 | 10 | 17 |
10.1039_d2ob00214k | O(C)c1c(OC)cc(/N=N/c2c(O)ccc3ccccc23)cc1OC | 52 | 52 | [0.40761179 0.18525391 0.58656333 0.32421875] | [0.11488246 0.33613282 0.88150191 0.59843753] | 13C NMR | 151 MHz | CDCl3 | 166.7, 154.0, 142.2, 138.6, 138.5, 133.3, 129.8, 128.6, 128.1, 125.4, 123.5, 121.5, 96.9, 61.1, 56.3 | null | [(166.7, None, None), (154.0, None, None), (142.2, None, None), (138.6, None, None), (138.5, None, None), (133.3, None, None), (129.8, None, None), (128.6, None, None), (128.1, None, None), (125.4, None, None), (123.5, None, None), (121.5, None, None), (96.9, None, None), (61.1, None, None), (56.3, None, None)] | 19 | 16 | 15 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc2ccccc2c1 | 4 | 4 | [0.15363599 0.69453125 0.37137909 0.74765625] | [0.14976746 0.7625 0.85052444 0.9046875 ] | 1H NMR | 400 MHz | CDCl3 | 7.93 (s, 1H), 7.80 (d, J = 8.0 Hz, 3H), 7.67 (d, J = 8.4 Hz, 1H), 7.47 (m, 2H), 5.95 (d, J = 39.6 Hz, 1H), 4.51-4.26 (m, 1H), 1.85 (s, 1H), 1.82 (dd, J = 9.6, 4.4 Hz, 1H), 1.65 (dd, J = 14.8, 8.0 Hz, 1H), 1.04 (s, 9H) | null | [('s', [], '1H', 7.93, 7.93), ('d', ['8.0Hz'], '3H', 7.8, 7.8), ('d', ['8.4Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.47, 7.47), ('d', ['39.6Hz'], '1H', 5.95, 5.95), ('m', [], '1H', 4.51, 4.26), ('s', [], '1H', 1.85, 1.85), ('dd', ['9.6Hz', '4.4Hz'], '1H', 1.82, 1.82), ('dd', ['14.8Hz', '8.0Hz'], '1H', 1.65, 1.65), ('s... | 21 | 12 | 21 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc2ccccc2c1 | 4 | 4 | [0.15363599 0.69453125 0.37137909 0.74765625] | [0.14976746 0.7625 0.85052444 0.9046875 ] | 13C NMR | 100 MHz | CDCl3 | 161.8 (d, J = 268.7 Hz), 133.6, 132.6, 130.7, 128.2, 128.2, 127.9 (d, J = 7.3 Hz), 127.7, 126.7 (d, J = 7.5 Hz), 126.3, 126.2, 106.0 (d, J = 6.8 Hz), 69.6 (d, J = 30.0 Hz), 48.0, 30.3, 30.1 | null | [(161.8, 'd', 268.7), (133.6, None, None), (132.6, None, None), (130.7, None, None), (128.2, None, None), (128.2, None, None), (127.9, 'd', 7.3), (127.7, None, None), (126.7, 'd', 7.5), (126.3, None, None), (126.2, None, None), (106.0, 'd', 6.8), (69.6, 'd', 30.0), (48.0, None, None), (30.3, None, None), (30.1, None, N... | 18 | 16 | 16 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc(Br)cc1 | 6 | 6 | [0.15474129 0.409375 0.36087879 0.46875 ] | [0.15087276 0.47890625 0.85052444 0.60234375] | 1H NMR | 400 MHz | CDCl3 | 7.45 (s, 4H), 5.78 (d, J = 39.2 Hz, 1H), 4.44-4.24 (m, 1H), 1.77 (dd, J = 14.4, 3.2 Hz, 1H), 1.61 (dd, J = 14.4, 8.0 Hz, 1H), 1.02 (s, 9H) | null | [('s', [], '4H', 7.45, 7.45), ('d', ['39.2Hz'], '1H', 5.78, 5.78), ('m', [], '1H', 4.44, 4.24), ('dd', ['14.4Hz', '3.2Hz'], '1H', 1.77, 1.77), ('dd', ['14.4Hz', '8.0Hz'], '1H', 1.61, 1.61), ('s', [], '9H', 1.02, 1.02)] | 18 | 7 | 17 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc(Br)cc1 | 6 | 6 | [0.15474129 0.409375 0.36087879 0.46875 ] | [0.15087276 0.47890625 0.85052444 0.60234375] | 19F NMR | 376 MHz | CDCl3 | -115.03 (dd, J = 38.7, 15.4 Hz, 1F) | null | [([-115.03, -115.03], 'dd', ['38.7Hz', '15.4Hz'])] | 1 | 1 | 1 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc(Br)cc1 | 6 | 6 | [0.15474129 0.409375 0.36087879 0.46875 ] | [0.15087276 0.47890625 0.85052444 0.60234375] | 13C NMR | 100 MHz | CDCl3 | 162.2 (d, J = 269.8 Hz), 132.2, 128.5, 128.4, 105.1 (d, J = 6.9 Hz), 83.6, 69.3 (d, J = 29.2 Hz), 47.9, 30.0, 29.9 | null | [(162.2, 'd', 269.8), (132.2, None, None), (128.5, None, None), (128.4, None, None), (105.1, 'd', 6.9), (83.6, None, None), (69.3, 'd', 29.2), (47.9, None, None), (30.0, None, None), (29.9, None, None)] | 14 | 10 | 10 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc(Cl)cc1 | 7 | 7 | [0.1543268 0.55703125 0.36087879 0.61640625] | [0.15032011 0.62734375 0.85107709 0.77109375] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 7.2 Hz, 1H), 7.34 (t, J = 7.2 Hz, 2H), 7.23 (d, J = 6.4 Hz, 1H), 5.79 (d, J = 39.2 Hz, 1H), 4.42-4.30 (m, 1H), 1.78 (dd, J = 14.4, 4.0 Hz, 2H), 1.61 (dd, J = 14.4, 8.0 Hz, 1H), 1.02 (s, 9H) | null | [('d', ['7.2Hz'], '1H', 7.5, 7.5), ('t', ['7.2Hz'], '2H', 7.34, 7.34), ('d', ['6.4Hz'], '1H', 7.23, 7.23), ('d', ['39.2Hz'], '1H', 5.79, 5.79), ('m', [], '1H', 4.42, 4.3), ('dd', ['14.4Hz', '4.0Hz'], '2H', 1.78, 1.78), ('dd', ['14.4Hz', '8.0Hz'], '1H', 1.61, 1.61), ('s', [], '9H', 1.02, 1.02)] | 18 | 7 | 18 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc(Cl)cc1 | 7 | 7 | [0.1543268 0.55703125 0.36087879 0.61640625] | [0.15032011 0.62734375 0.85107709 0.77109375] | 13C NMR | 100 MHz | CDCl3 | 161.3 (d, J = 268.3 Hz), 133.0 (d, J = 2.6 Hz), 128.7, 128.6, 128.6, 128.5, 127.3, 105.8 (d, J = 6.9 Hz), 69.4 (d, J = 30.1 Hz), 47.8, 30.2, 29.9 | null | [(161.3, 'd', 268.3), (133.0, 'd', 2.6), (128.7, None, None), (128.6, None, None), (128.6, None, None), (128.5, None, None), (127.3, None, None), (105.8, 'd', 6.9), (69.4, 'd', 30.1), (47.8, None, None), (30.2, None, None), (29.9, None, None)] | 14 | 10 | 12 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1cccc(I)c1 | 7 | 8 | [0.15418864 0.81875 0.34208878 0.871875 ] | [0.14976746 0.08999023 0.84997179 0.23300781] | 1H NMR | 400 MHz | CDCl3 | 7.49 (d, J = 7.2 Hz, 1H), 7.33 (t, J = 7.2 Hz, 2H), 7.23 (d, J = 7.2 Hz, 1H), 5.78 (d, J = 39.2 Hz, 1H), 4.43-4.16 (m, 1H), 1.77 (dd, J = 9.6, 4.0 Hz, 2H), 1.61 (dd, J = 14.8, 8.0 Hz, 1H), 1.02 (s, 9H) | null | [('d', ['7.2Hz'], '1H', 7.49, 7.49), ('t', ['7.2Hz'], '2H', 7.33, 7.33), ('d', ['7.2Hz'], '1H', 7.23, 7.23), ('d', ['39.2Hz'], '1H', 5.78, 5.78), ('m', [], '1H', 4.43, 4.16), ('dd', ['9.6Hz', '4.0Hz'], '2H', 1.77, 1.77), ('dd', ['14.8Hz', '8.0Hz'], '1H', 1.61, 1.61), ('s', [], '9H', 1.02, 1.02)] | 18 | 9 | 18 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1cccc(I)c1 | 7 | 8 | [0.15418864 0.81875 0.34208878 0.871875 ] | [0.14976746 0.08999023 0.84997179 0.23300781] | 13C NMR | 100 MHz | CDCl3 | 161.3 (d, J = 268.2 Hz), 133.0 (d, J = 2.5 Hz), 128.7, 128.6, 128.6, 128.5, 127.3, 105.8 (d, J = 7.0 Hz), 69.4 (d, J = 30.0 Hz), 47.8, 30.2, 29.9 | null | [(161.3, 'd', 268.2), (133.0, 'd', 2.5), (128.7, None, None), (128.6, None, None), (128.6, None, None), (128.5, None, None), (127.3, None, None), (105.8, 'd', 7.0), (69.4, 'd', 30.0), (47.8, None, None), (30.2, None, None), (29.9, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc2c(c1)OC(F)(F)O2 | 10 | 10 | [0.15418864 0.09707031 0.38243204 0.14902344] | [0.14921481 0.16425781 0.85107709 0.32636719] | 1H NMR | 400 MHz | CDCl3 | 7.33 (s, 1H), 7.10 (d, J = 8.0 Hz, 1H), 7.00 (d, J = 8.2 Hz, 1H), 5.76 (d, J = 38.0 Hz, 1H), 4.44-4.24 (m, 1H), 1.80 (s, 1H), 1.76 (dd, J = 14.8, 4.0 Hz, 1H), 1.59 (dd, J = 14.4, 8.0 Hz, 1H), 1.02 (s, 9H) | null | [('s', [], '1H', 7.33, 7.33), ('d', ['8.0Hz'], '1H', 7.1, 7.1), ('d', ['8.2Hz'], '1H', 7.0, 7.0), ('d', ['38.0Hz'], '1H', 5.76, 5.76), ('m', [], '1H', 4.44, 4.24), ('s', [], '1H', 1.8, 1.8), ('dd', ['14.8Hz', '4.0Hz'], '1H', 1.76, 1.76), ('dd', ['14.4Hz', '8.0Hz'], '1H', 1.59, 1.59), ('s', [], '9H', 1.02, 1.02)] | 17 | 8 | 17 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc2c(c1)OC(F)(F)O2 | 10 | 10 | [0.15418864 0.09707031 0.38243204 0.14902344] | [0.14921481 0.16425781 0.85107709 0.32636719] | 13C NMR | 100 MHz | CDCl3 | 161.7 (d, J = 268.5 Hz), 144.1, 142.8, 131.8, 129.4, 124.4 (d, J = 5.8 Hz), 109.7 (d, J = 10.1 Hz), 109.4, 104.8 (d, J = 6.5 Hz), 69.3 (d, J = 30.2 Hz), 48.0, 30.3, 30.0 | null | [(161.7, 'd', 268.5), (144.1, None, None), (142.8, None, None), (131.8, None, None), (129.4, None, None), (124.4, 'd', 5.8), (109.7, 'd', 10.1), (109.4, None, None), (104.8, 'd', 6.5), (69.3, 'd', 30.2), (48.0, None, None), (30.3, None, None), (30.0, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc(C#N)cc1 | 10 | 10 | [0.15405048 0.371875 0.36087879 0.43125 ] | [0.15032011 0.44179687 0.85107709 0.56679687] | 1H NMR | 400 MHz | CDCl3 | 7.58 (m, 4H), 5.85 (d, J = 38.4 Hz, 1H), 4.56-4.18 (m, 1H), 1.84 (s, 1H), 1.77 (dd, J = 14.8, 2.4 Hz, 1H), 1.59 (dd, J = 14.4, 8.4 Hz, 1H), 1.02 (s, 9H) | null | [('m', [], '4H', 7.58, 7.58), ('d', ['38.4Hz'], '1H', 5.85, 5.85), ('m', [], '1H', 4.56, 4.18), ('s', [], '1H', 1.84, 1.84), ('dd', ['14.8Hz', '2.4Hz'], '1H', 1.77, 1.77), ('dd', ['14.4Hz', '8.4Hz'], '1H', 1.59, 1.59), ('s', [], '9H', 1.02, 1.02)] | 18 | 7 | 18 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc(C#N)cc1 | 10 | 10 | [0.15405048 0.371875 0.36087879 0.43125 ] | [0.15032011 0.44179687 0.85107709 0.56679687] | 19F NMR | 376 MHz | CDCl3 | -111.01 (dd, J = 38.3, 13.9 Hz, 1F) | null | [([-111.01, -111.01], 'dd', ['38.3Hz', '13.9Hz'])] | 1 | 1 | 1 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc(C#N)cc1 | 10 | 10 | [0.15405048 0.371875 0.36087879 0.43125 ] | [0.15032011 0.44179687 0.85107709 0.56679687] | 13C NMR | 100 MHz | CDCl3 | 164.2 (d, J = 273.4 Hz), 137.7, 132.3, 129.0 (d, J = 7.8 Hz), 118.9, 110.4, 104.2 (d, J = 6.0 Hz), 69.0 (d, J = 30.4 Hz), 48.0, 30.3, 29.9 | null | [(164.2, 'd', 273.4), (137.7, None, None), (132.3, None, None), (129.0, 'd', 7.8), (118.9, None, None), (110.4, None, None), (104.2, 'd', 6.0), (69.0, 'd', 30.4), (48.0, None, None), (30.3, None, None), (29.9, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc(S(C)(=O)=O)cc1 | 10 | 10 | [0.15418864 0.61328125 0.37137909 0.68828125] | [0.15032011 0.7015625 0.84997179 0.84375 ] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J = 8.4 Hz, 2H), 7.64 (d, J = 8.4 Hz, 2H), 5.89 (d, J = 38.4 Hz, 1H), 4.48-4.22 (m, 1H), 3.05 (s, 3H), 1.93 (d, J = 5.2 Hz, 1H), 1.77 (dd, J = 14.4, 2.8 Hz, 1H), 1.59 (dd, J = 14.4, 8.8 Hz, 1H), 1.03 (s, 9H) | null | [('d', ['8.4Hz'], '2H', 7.88, 7.88), ('d', ['8.4Hz'], '2H', 7.64, 7.64), ('d', ['38.4Hz'], '1H', 5.89, 5.89), ('m', [], '1H', 4.48, 4.22), ('s', [], '3H', 3.05, 3.05), ('d', ['5.2Hz'], '1H', 1.93, 1.93), ('dd', ['14.4Hz', '2.8Hz'], '1H', 1.77, 1.77), ('dd', ['14.4Hz', '8.8Hz'], '1H', 1.59, 1.59), ('s', [], '9H', 1.03, ... | 21 | 8 | 21 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc(S(C)(=O)=O)cc1 | 10 | 10 | [0.15418864 0.61328125 0.37137909 0.68828125] | [0.15032011 0.7015625 0.84997179 0.84375 ] | 19F NMR | 376 MHz | CDCl3 | -111.00 (dd, J = 38.0, 13.5 Hz, 1F) | null | [([-111.0, -111.0], 'dd', ['38.0Hz', '13.5Hz'])] | 1 | 1 | 1 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1ccc(S(C)(=O)=O)cc1 | 10 | 10 | [0.15418864 0.61328125 0.37137909 0.68828125] | [0.15032011 0.7015625 0.84997179 0.84375 ] | 13C NMR | 100 MHz | CDCl3 | 164.3 (d, J = 273.2 Hz), 138.6 (d, J = 13.1 Hz), 129.3, 129.2, 127.6, 104.0 (d, J = 6.1 Hz), 69.0 (d, J = 30.5 Hz), 48.0, 44.6, 30.3, 29.9 | null | [(164.3, 'd', 273.2), (138.6, 'd', 13.1), (129.3, None, None), (129.2, None, None), (127.6, None, None), (104.0, 'd', 6.1), (69.0, 'd', 30.5), (48.0, None, None), (44.6, None, None), (30.3, None, None), (29.9, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.3c03788 | COC(=O)c1ccc(/C=C(\F)C(O)CC(C)(C)C)cc1 | 11 | 11 | [0.15474129 0.09394531 0.3912744 0.15390625] | [0.1514254 0.16425781 0.85107709 0.28808594] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 8.0 Hz, 2H), 7.54 (d, J = 8.0 Hz, 2H), 5.85 (d, J = 38.8 Hz, 1H), 4.56-4.22 (m, 1H), 3.91 (s, 3H), 1.81 (s, 1H), 1.77 (dd, J = 15.2, 3.2 Hz, 1H), 1.61 (dd, J = 16.4, 8.4 Hz, 1H), 1.02 (s, 9H) | null | [('d', ['8.0Hz'], '2H', 7.99, 7.99), ('d', ['8.0Hz'], '2H', 7.54, 7.54), ('d', ['38.8Hz'], '1H', 5.85, 5.85), ('m', [], '1H', 4.56, 4.22), ('s', [], '3H', 3.91, 3.91), ('s', [], '1H', 1.81, 1.81), ('dd', ['15.2Hz', '3.2Hz'], '1H', 1.77, 1.77), ('dd', ['16.4Hz', '8.4Hz'], '1H', 1.61, 1.61), ('s', [], '9H', 1.02, 1.02)] | 21 | 8 | 21 |
10.1021_acs.orglett.3c03788 | COC(=O)c1ccc(/C=C(\F)C(O)CC(C)(C)C)cc1 | 11 | 11 | [0.15474129 0.09394531 0.3912744 0.15390625] | [0.1514254 0.16425781 0.85107709 0.28808594] | 19F NMR | 376 MHz | CDCl3 | -113.06 (dd, J = 38.7, 14.7 Hz, 1F) | null | [([-113.06, -113.06], 'dd', ['38.7Hz', '14.7Hz'])] | 1 | 1 | 1 |
10.1021_acs.orglett.3c03788 | COC(=O)c1ccc(/C=C(\F)C(O)CC(C)(C)C)cc1 | 11 | 11 | [0.15474129 0.09394531 0.3912744 0.15390625] | [0.1514254 0.16425781 0.85107709 0.28808594] | 13C NMR | 100 MHz | CDCl3 | 166.9, 163.2 (d, J = 271.7 Hz), 137.6 (d, J = 2.6 Hz), 129.8, 128.5, 128.4, 104.9 (d, J = 6.3 Hz), 69.2 (d, J = 30.2 Hz), 52.1, 47.9, 30.2, 29.9 | null | [(166.9, None, None), (163.2, 'd', 271.7), (137.6, 'd', 2.6), (129.8, None, None), (128.5, None, None), (128.4, None, None), (104.9, 'd', 6.3), (69.2, 'd', 30.2), (52.1, None, None), (47.9, None, None), (30.2, None, None), (29.9, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.3c03788 | C#Cc1ccc(/C=C(\F)C(O)CC(C)(C)C)cc1 | 11 | 11 | [0.15266886 0.3296875 0.3702738 0.39765625] | [0.15032011 0.40546875 0.84997179 0.54765625] | 1H NMR | 400 MHz | CDCl3 | 7.35 (s, 4H), 5.68 (d, J = 38.8 Hz, 1H), 4.25 (m, 1H), 3.03 (s, 1H), 2.02 (s, 1H), 1.67 (dd, J = 14.4, 4.0 Hz, 1H), 1.51 (dd, J = 14.4, 8.0 Hz, 1H), 0.92 (s, 9H) | null | [('s', [], '4H', 7.35, 7.35), ('d', ['38.8Hz'], '1H', 5.68, 5.68), ('m', [], '1H', 4.25, 4.25), ('s', [], '1H', 3.03, 3.03), ('s', [], '1H', 2.02, 2.02), ('dd', ['14.4Hz', '4.0Hz'], '1H', 1.67, 1.67), ('dd', ['14.4Hz', '8.0Hz'], '1H', 1.51, 1.51), ('s', [], '9H', 0.92, 0.92)] | 19 | 8 | 19 |
10.1021_acs.orglett.3c03788 | C#Cc1ccc(/C=C(\F)C(O)CC(C)(C)C)cc1 | 11 | 11 | [0.15266886 0.3296875 0.3702738 0.39765625] | [0.15032011 0.40546875 0.84997179 0.54765625] | 13C NMR | 100 MHz | CDCl3 | 162.4 (d, J = 270.4 Hz), 133.7 (d, J = 2.6 Hz), 132.3 , 128.6 (d, J = 7.6 Hz), 120.8 (d, J = 2.8 Hz), 105.2 (d, J = 6.6 Hz), 83.8, 77.9, 69.3 (d, J = 30.0 Hz), 47.9, 30.3, 30.0 | null | [(162.4, 'd', 270.4), (133.7, 'd', 2.6), (132.3, None, None), (128.6, 'd', 7.6), (120.8, 'd', 2.8), (105.2, 'd', 6.6), (83.8, None, None), (77.9, None, None), (69.3, 'd', 30.0), (47.9, None, None), (30.3, None, None), (30.0, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1cc2ccccc2o1 | 11 | 11 | [0.15418864 0.59296875 0.36143144 0.65390625] | [0.14976746 0.66484375 0.85107709 0.825 ] | 1H NMR | 400 MHz | CDCl3 | 7.55 (d, J = 7.2 Hz, 1H), 7.44 (d, J = 8.4 Hz, 1H), 7.31-7.17 (m, 1H), 6.90 (s, 1H), 6.02 (d, J = 37.2 Hz, 1H), 4.61-4.26 (m, 1H), 1.84 (s, 1H), 1.80 (dd, J = 15.2, 3.6 Hz, 1H), 1.61 (dd, J = 14.4, 8.0 Hz, 1H), 1.03 (s, 9H) | null | [('d', ['7.2Hz'], '1H', 7.55, 7.55), ('d', ['8.4Hz'], '1H', 7.44, 7.44), ('m', [], '1H', 7.31, 7.17), ('s', [], '1H', 6.9, 6.9), ('d', ['37.2Hz'], '1H', 6.02, 6.02), ('m', [], '1H', 4.61, 4.26), ('s', [], '1H', 1.84, 1.84), ('dd', ['15.2Hz', '3.6Hz'], '1H', 1.8, 1.8), ('dd', ['14.4Hz', '8.0Hz'], '1H', 1.61, 1.61), ('s'... | 19 | 10 | 18 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1cc2ccccc2o1 | 11 | 11 | [0.15418864 0.59296875 0.36143144 0.65390625] | [0.14976746 0.66484375 0.85107709 0.825 ] | 13C NMR | 100 MHz | CDCl3 | 163.1 (d, J = 272.8 Hz), 154.1, 150.1, 129.0, 124.3, 122.9, 120.9, 111.0, 106.0 (d, J = 10.6 Hz), 96.7 (d, J = 8.9 Hz), 68.8 (d, J = 28.9 Hz), 47.8, 30.2, 29.9 | null | [(163.1, 'd', 272.8), (154.1, None, None), (150.1, None, None), (129.0, None, None), (124.3, None, None), (122.9, None, None), (120.9, None, None), (111.0, None, None), (106.0, 'd', 10.6), (96.7, 'd', 8.9), (68.8, 'd', 28.9), (47.8, None, None), (30.2, None, None), (29.9, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.3c03788 | CC(C)(C)CC(O)/C(F)=C/c1cc2ccccc2s1 | 12 | 12 | [0.15377416 0.09248047 0.35148378 0.15341797] | [0.15032011 0.16435547 0.84997179 0.32617188] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 7.6 Hz, 1H), 7.71 (d, J = 6.8 Hz, 1H), 7.37-7.29 (m, 3H), 6.19 (d, J = 38.0 Hz, 1H), 4.48-4.33 (m, 1H), 1.83 (s, 1H), 1.79 (dd, J = 15.2, 4.0 Hz, 1H), 1.61 (dd, J = 14.4, 8.0 Hz, 1H), 1.02 (s, 9H) | null | [('d', ['7.6Hz'], '1H', 7.79, 7.79), ('d', ['6.8Hz'], '1H', 7.71, 7.71), ('m', [], '3H', 7.37, 7.29), ('d', ['38.0Hz'], '1H', 6.19, 6.19), ('m', [], '1H', 4.48, 4.33), ('s', [], '1H', 1.83, 1.83), ('dd', ['15.2Hz', '4.0Hz'], '1H', 1.79, 1.79), ('dd', ['14.4Hz', '8.0Hz'], '1H', 1.61, 1.61), ('s', [], '9H', 1.02, 1.02)] | 19 | 10 | 19 |
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