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 |
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10.1002_adsc.201500390 | O(c1ccc2c(c1)C[C@@]1(O2)Oc2ccccc2C1=O)C | 2 | 2 | [0.09135742 0.50399158 0.20781251 0.56778444] | [0.07109375 0.50675317 0.91875003 0.68542849] | 13C NMR | 100 MHz | CDCl3 | 195.68, 170.48, 155.58, 151.73, 139.33, 125.24, 124.89, 122.88, 118.88, 113.61, 113.34, 111.05, 110.98, 110.23, 56.03, 37.77 | null | [(195.68, None, None), (170.48, None, None), (155.58, None, None), (151.73, None, None), (139.33, None, None), (125.24, None, None), (124.89, None, None), (122.88, None, None), (118.88, None, None), (113.61, None, None), (113.34, None, None), (111.05, None, None), (110.98, None, None), (110.23, None, None), (56.03, Non... | 16 | 16 | 16 |
10.1002_adsc.201500390 | CCOC(=O)c1ccc2c(c1)C[C@@]1(Oc3ccccc3C1=O)O2 | 3 | 2 | [0.08945313 0.16735281 0.21640625 0.22948875] | [0.0875 0.78318908 0.83671878 0.8295839 ] | 13C NMR | 100 MHz | CDCl3 | 195.01, 170.41, 166.08, 161.22, 139.50, 131.34, 126.59, 125.34, 125.12, 124.46, 123.20, 118.60, 113.30, 110.84, 109.82, 60.86, 36.53, 14.33 | null | [(195.01, None, None), (170.41, None, None), (166.08, None, None), (161.22, None, None), (139.5, None, None), (131.34, None, None), (126.59, None, None), (125.34, None, None), (125.12, None, None), (124.46, None, None), (123.2, None, None), (118.6, None, None), (113.3, None, None), (110.84, None, None), (109.82, None, ... | 18 | 18 | 18 |
10.1002_adsc.201500390 | O(c1cccc2c1O[C@@]1(C2)Oc2ccccc2C1=O)C | 3 | 3 | [0.09208985 0.39546077 0.18935548 0.47665172] | [0.078125 0.40319325 0.91796882 0.58104013] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, 1H, J = 6.0 Hz) , 7.67 (t, 1H, J = 6.0 Hz) , 7.15 (t, 1H, J = 6.0 Hz), 7.07 (d, 1H, J = 6.0 Hz), 6.99 (t, 1H, J = 6.0 Hz) , 6.92 (d, 1H, J = 6.0 Hz), 6.85(d, 1H, J = 6.0 Hz) , 3.88 (s, 3H), 3.78 (d, 1H, J = 12.0Hz), 3.44 (d, 1H, J=12.0 Hz) | null | [('d', ['6.0Hz'], '1H', 7.73, 7.73), ('t', ['6.0Hz'], '1H', 7.67, 7.67), ('t', ['6.0Hz'], '1H', 7.15, 7.15), ('d', ['6.0Hz'], '1H', 7.07, 7.07), ('t', ['6.0Hz'], '1H', 6.99, 6.99), ('d', ['6.0Hz'], '1H', 6.92, 6.92), ('d', ['6.0Hz'], '1H', 6.85, 6.85), ('s', [], '3H', 3.88, 3.88), ('d', ['12.0Hz'], '1H', 3.78, 3.78), (... | 12 | 9 | 12 |
10.1002_adsc.201500390 | O(c1cccc2c1O[C@@]1(C2)Oc2ccccc2C1=O)C | 3 | 3 | [0.09208985 0.39546077 0.18935548 0.47665172] | [0.078125 0.40319325 0.91796882 0.58104013] | 13C NMR | 100 MHz | CDCl3 | 195.3, 170.6, 145.9, 144.5, 139.2, 125.1, 123.1, 122.9, 118.9, 116.9, 113.3, 111.8, 110.6, 56.0, 52.6, 37.4 | null | [(195.3, None, None), (170.6, None, None), (145.9, None, None), (144.5, None, None), (139.2, None, None), (125.1, None, None), (123.1, None, None), (122.9, None, None), (118.9, None, None), (116.9, None, None), (113.3, None, None), (111.8, None, None), (110.6, None, None), (56.0, None, None), (52.6, None, None), (37.4,... | 16 | 16 | 16 |
10.1002_adsc.201500390 | C(c1ccc2c(c1)C[C@@]1(O2)Oc2ccc(OC)cc2C1=O)(OCC)=O | 3 | 3 | [0.09140625 0.68819009 0.24218752 0.74784061] | [0.08828126 0.67824838 0.91484378 0.82847927] | 1H NMR | 400 MHz | CDCl3 | 7.98-8.00 (m, 2H), 7.31 (dd, 1H, J1=2.8 Hz, J2=8.4 Hz), 7.13 (d, 1H, J=2.4 Hz), 7.02 (d, 1H, J=8.8 Hz), 6.96 (d, 1H, J=8.0 Hz), 4.37 (m, 2H), 3.83 (s, 3H), 3.69 (d, 1H, J=16.8 Hz), 3.43 (d, 1H, J=16.8 Hz), 1.39 (t, 3H, J=7.2 Hz) | null | [('m', [], '2H', 8.0, 7.98), ('dd', "['2.8Hz', '8.4Hz']", '1H', 7.31, 7.31), ('d', ['2.4Hz'], '1H', 7.13, 7.13), ('d', ['8.8Hz'], '1H', 7.02, 7.02), ('d', ['8.0Hz'], '1H', 6.96, 6.96), ('m', [], '2H', 4.37, 4.37), ('s', [], '3H', 3.83, 3.83), ('d', ['16.8Hz'], '1H', 3.69, 3.69), ('d', ['16.8Hz'], '1H', 3.43, 3.43), ('t... | 16 | 10 | 16 |
10.1002_adsc.201500390 | O=C1c2ccccc2O[C@]12Cc1cc(Br)ccc1O2 | 4 | 4 | [0.09257813 0.30432805 0.20488282 0.36839711] | [0.0796875 0.29852869 0.91718754 0.47527092] | 1H NMR | 400 MHz | CDCl3 | 7.67-7.71 (m, 2H), 7.41 (s, 1H), 7.34 (dd, 1H, J1=0.8 Hz, J2=8.4 Hz), 7.17 (t, 1H, J=7.2 Hz), 7.09 (d, 1H, J=8.4 Hz), 6.82 (d, 1H, J=8.4 Hz), 3.68 (d, 1H, J=17.2 Hz), 3.40 (d, 1H, J=16.8 Hz) | null | [('m', [], '2H', 7.71, 7.67), ('s', [], '1H', 7.41, 7.41), ('dd', "['0.8Hz', '8.4Hz']", '1H', 7.34, 7.34), ('t', ['7.2Hz'], '1H', 7.17, 7.17), ('d', ['8.4Hz'], '1H', 7.09, 7.09), ('d', ['8.4Hz'], '1H', 6.82, 6.82), ('d', ['17.2Hz'], '1H', 3.68, 3.68), ('d', ['16.8Hz'], '1H', 3.4, 3.4)] | 9 | 8 | 9 |
10.1002_adsc.201500390 | O=C1c2ccccc2O[C@]12Cc1cc(Br)ccc1O2 | 4 | 4 | [0.09257813 0.30432805 0.20488282 0.36839711] | [0.0796875 0.29852869 0.91718754 0.47527092] | 13C NMR | 100 MHz | CDCl3 | 195.05, 170.40, 156.82, 139.48, 131.46, 127.85, 126.41, 125.32, 123.14, 118.65, 114.48, 113.31, 111.67, 110.64, 36.98 | null | [(195.05, None, None), (170.4, None, None), (156.82, None, None), (139.48, None, None), (131.46, None, None), (127.85, None, None), (126.41, None, None), (125.32, None, None), (123.14, None, None), (118.65, None, None), (114.48, None, None), (113.31, None, None), (111.67, None, None), (110.64, None, None), (36.98, None... | 15 | 15 | 15 |
10.1002_adsc.201500390 | O=C1c2cc(Br)ccc2O[C@@]12Cc1ccccc1O2 | 4 | 4 | [0.09204102 0.57385997 0.20957032 0.63461511] | [0.0796875 0.572203 0.91875003 0.75281151] | 1H NMR | 400 MHz | CDCl3 | 7.86 (s, 1H), 7.77 (d, 1H, J=8.8 Hz), 7.30 (d, 1H, J=7.2 Hz), 7.23 (d, 1H, J=8.0 Hz), 6.99-7.06 (m, 2H), 6.95 (d, 1H, J=8.0 Hz), 3.69 (d, 1H, J=16.8 Hz), 3.42 (d, 1H, J=16.8 Hz) | null | [('s', [], '1H', 7.86, 7.86), ('d', ['8.8Hz'], '1H', 7.77, 7.77), ('d', ['7.2Hz'], '1H', 7.3, 7.3), ('d', ['8.0Hz'], '1H', 7.23, 7.23), ('m', [], '2H', 7.06, 6.99), ('d', ['8.0Hz'], '1H', 6.95, 6.95), ('d', ['16.8Hz'], '1H', 3.69, 3.69), ('d', ['16.8Hz'], '1H', 3.42, 3.42)] | 9 | 8 | 9 |
10.1002_adsc.201500390 | O=C1c2cc(Br)ccc2O[C@@]12Cc1ccccc1O2 | 4 | 4 | [0.09204102 0.57385997 0.20957032 0.63461511] | [0.0796875 0.572203 0.91875003 0.75281151] | 13C NMR | 100 MHz | CDCl3 | 194.44, 169.23, 157.51, 141.80, 128.72, 127.74, 124.83, 123.64, 122.59, 120.55, 115.43, 115.15, 110.25, 37.37 | null | [(194.44, None, None), (169.23, None, None), (157.51, None, None), (141.8, None, None), (128.72, None, None), (127.74, None, None), (124.83, None, None), (123.64, None, None), (122.59, None, None), (120.55, None, None), (115.43, None, None), (115.15, None, None), (110.25, None, None), (37.37, None, None)] | 15 | 15 | 14 |
10.1002_adsc.201500390 | O(c1ccc2c(c1)C(=O)[C@@]1(Cc3ccccc3O1)O2)C | 5 | 5 | [0.0909668 0.43246616 0.20976564 0.49543061] | [0.08437501 0.42970459 0.91640626 0.6064468 ] | 13C NMR | 100 MHz | CDCl3 | 196.08, 165.85, 157.70, 155.64, 128.99, 128.58, 124.82, 123.97, 122.36, 118.77, 114.29, 111.29, 110.21, 105.29, 56.00, 37.40 | null | [(196.08, None, None), (165.85, None, None), (157.7, None, None), (155.64, None, None), (128.99, None, None), (128.58, None, None), (124.82, None, None), (123.97, None, None), (122.36, None, None), (118.77, None, None), (114.29, None, None), (111.29, None, None), (110.21, None, None), (105.29, None, None), (56.0, None,... | 16 | 16 | 16 |
10.1021_jacs.1c12442 | O=[N+]([O-])c1ccc(Cl)nc1Cl | 2 | 2 | [0.76282172 0.10058595 0.8710019 0.16718751] | [0.08758043 0.54296879 0.57173715 0.55625002] | 1H NMR | 500 MHz | DMSO-d6 | 7.89 (d, J = 8.5 Hz, 1H), 8.65 (dd, J = 8.4, 2.3 Hz, 1H) | null | [('d', ['8.5Hz'], '1H', 7.89, 7.89), ('dd', ['8.4Hz', '2.3Hz'], '1H', 8.65, 8.65)] | 2 | 2 | 2 |
10.1021_ol902660p | S(C)c1ccc(/C=N/[S@@](=O)C(C)(C)C)cc1 | 2 | 2 | [0.12271796 0.27890627 0.32393122 0.34062503] | [0.12050684 0.35312502 0.88113716 0.68671879] | 1H NMR | 500 MHz | CDCl3 | 8.52 (s, 1H), 7.75 (d, J = 8.5 Hz, 2H), 7.28 (d, J = 8.5 Hz, 2H), 2.52 (s, 3H), 1.25 (s, 9H) | null | [('s', [], '1H', 8.52, 8.52), ('d', ['8.5Hz'], '2H', 7.75, 7.75), ('d', ['8.5Hz'], '2H', 7.28, 7.28), ('s', [], '3H', 2.52, 2.52), ('s', [], '9H', 1.25, 1.25)] | 17 | 5 | 17 |
10.1021_ol902660p | S(C)c1ccc(/C=N/[S@@](=O)C(C)(C)C)cc1 | 2 | 2 | [0.12271796 0.27890627 0.32393122 0.34062503] | [0.12050684 0.35312502 0.88113716 0.68671879] | 13C NMR | 125 MHz | CDCl3 | 161.9, 145.0, 130.7, 129.6, 125.6, 57.8, 22.6, 14.9 | null | [(161.9, None, None), (145.0, None, None), (130.7, None, None), (129.6, None, None), (125.6, None, None), (57.8, None, None), (22.6, None, None), (14.9, None, None)] | 12 | 8 | 8 |
10.1021_ol902660p | CSc1ccc([C@H](C)NC(=O)C(F)(F)F)cc1 | 3 | 3 | [0.12437633 0.58984379 0.32365482 0.65078126] | [0.11940127 0.66328129 0.88058436 0.90078126] | 1H NMR | 500 MHz | CDCl3 | 7.23 (m, 4H), 6.35 (s, 1H), 5.09 (m, 1H), 2.46 (s, 3H), 1.56 (d, J = 6.5 Hz, 3H) | null | [('m', [], '4H', 7.23, 7.23), ('s', [], '1H', 6.35, 6.35), ('m', [], '1H', 5.09, 5.09), ('s', [], '3H', 2.46, 2.46), ('d', ['6.5Hz'], '3H', 1.56, 1.56)] | 12 | 6 | 12 |
10.1021_ol902660p | CSc1ccc([C@H](C)NC(=O)C(F)(F)F)cc1 | 3 | 3 | [0.12437633 0.58984379 0.32365482 0.65078126] | [0.11940127 0.66328129 0.88058436 0.90078126] | 13C NMR | 125 MHz | CDCl3 | 156.4, 138.8, 137.6, 127.0, 126.7, 116.9, 49.4, 20.9, 15.7 | null | [(156.4, None, None), (138.8, None, None), (137.6, None, None), (127.0, None, None), (126.7, None, None), (116.9, None, None), (49.4, None, None), (20.9, None, None), (15.7, None, None)] | 11 | 9 | 9 |
10.1021_ol902660p | S(c1ccc([C@H](C)NC(=O)C(F)(F)F)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 | 4 | 4 | [0.12382353 0.62148439 0.33056461 0.6816407 ] | [0.11940127 0.69531257 0.88003155 0.90156254] | 1H NMR | 500 MHz | CDCl3 | 7.42-7.44 (m, 6H), 7.21-7.27 (m, 9H), 6.96-6.97 (m, 4H), 6.33 (d, J = 5.5 Hz, 1H), 5.04 (m, 1H), 1.50 (d, J = 7.0 Hz, 3H) | null | [('m', [], '6H', 7.44, 7.42), ('m', [], '9H', 7.27, 7.21), ('m', [], '4H', 6.97, 6.96), ('d', ['5.5Hz'], '1H', 6.33, 6.33), ('m', [], '1H', 5.04, 5.04), ('d', ['7.0Hz'], '3H', 1.5, 1.5)] | 24 | 8 | 24 |
10.1021_ol902660p | S(c1ccc([C@H](C)NC(=O)C(F)(F)F)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 | 4 | 4 | [0.12382353 0.62148439 0.33056461 0.6816407 ] | [0.11940127 0.69531257 0.88003155 0.90156254] | 13C NMR | 125 MHz | CDCl3 | 156.0, 144.4, 140.2, 134.9, 134.7, 130.0, 127.7, 126.8, 125.8, 116.9, 71.0, 49.3, 20.9 | null | [(156.0, None, None), (144.4, None, None), (140.2, None, None), (134.9, None, None), (134.7, None, None), (130.0, None, None), (127.7, None, None), (126.8, None, None), (125.8, None, None), (116.9, None, None), (71.0, None, None), (49.3, None, None), (20.9, None, None)] | 29 | 13 | 13 |
10.1021_ol902660p | S(c1ccc([C@H](C)N)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.12409992 0.47187504 0.29104058 0.53281252] | [0.11995405 0.54609379 0.88058436 0.81562504] | 1H NMR | 500 MHz | CDCl3 | 7.45-7.50 (m, 6H), 7.21-7.35 (m, 9H), 7.01-7.02 (m, 2H), 6.95-6.98 (m, 2H), 3.98-4.02 (m, 1H), 1.73 (br s, 2H), 1.31 (d, J = 6.5 Hz, 3H) | null | [('m', [], '6H', 7.5, 7.45), ('m', [], '9H', 7.35, 7.21), ('m', [], '2H', 7.02, 7.01), ('m', [], '2H', 6.98, 6.95), ('m', [], '1H', 4.02, 3.98), ('brs', [], '2H', 1.73, 1.73), ('d', ['6.5Hz'], '3H', 1.31, 1.31)] | 25 | 8 | 25 |
10.1021_ol902660p | S(c1ccc([C@H](C)N)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.12409992 0.47187504 0.29104058 0.53281252] | [0.11995405 0.54609379 0.88058436 0.81562504] | 13C NMR | 125 MHz | CDCl3 | 147.6, 144.6, 135.0, 132.4, 130.1, 127.7, 126.7, 125.5, 70.8, 50.9, 25.6 | null | [(147.6, None, None), (144.6, None, None), (135.0, None, None), (132.4, None, None), (130.1, None, None), (127.7, None, None), (126.7, None, None), (125.5, None, None), (70.8, None, None), (50.9, None, None), (25.6, None, None)] | 27 | 11 | 11 |
10.1021_ol902660p | C(#N)c1ccc(/C=N/[S@@](=O)C(C)(C)C)cc1 | 5 | 5 | [0.12271796 0.82343754 0.31287555 0.88593754] | [0.22553572 0.89765629 0.75565524 0.91171881] | 1H NMR | 500 MHz | CDCl3 | 8.60 (s, 1H), 7.93-7.95 (m, 2H), 7.75-7.77 (m, 2H), 1.26 (s, 9H) | null | [('s', [], '1H', 8.6, 8.6), ('m', [], '2H', 7.95, 7.93), ('m', [], '2H', 7.77, 7.75), ('s', [], '9H', 1.26, 1.26)] | 14 | 4 | 14 |
10.1021_ol902660p | C(#N)c1ccc(/C=N/[S@@](=O)C(C)(C)C)cc1 | 5 | 5 | [0.12271796 0.82343754 0.31287555 0.88593754] | [0.22553572 0.89765629 0.75565524 0.91171881] | 13C NMR | 125 MHz | CDCl3 | 161.1, 137.4, 132.8, 129.6, 118.1, 115.5, 58.4, 22.7 | null | [(161.1, None, None), (137.4, None, None), (132.8, None, None), (129.6, None, None), (118.1, None, None), (115.5, None, None), (58.4, None, None), (22.7, None, None)] | 12 | 8 | 8 |
10.1021_ol902660p | C[C@H](N)c1ccc(C(=O)O)cc1 | 7 | 7 | [0.13045694 0.44140629 0.30043791 0.52031253] | [0.11995405 0.53515629 0.88168986 0.77265629] | 1H NMR | 500 MHz | D2O | 8.10 (d, J = 7.0 Hz, 2H), 7.60 (d, J = 7.0 Hz, 2H), 4.65 (q, J = 7.0 Hz, 1H), 1.69 (d, J = 6.5 Hz, 3H) | null | [('d', ['7.0Hz'], '2H', 8.1, 8.1), ('d', ['7.0Hz'], '2H', 7.6, 7.6), ('q', ['7.0Hz'], '1H', 4.65, 4.65), ('d', ['6.5Hz'], '3H', 1.69, 1.69)] | 11 | 6 | 8 |
10.1021_ol902660p | C[C@H](N)c1ccc(C(=O)O)cc1 | 7 | 7 | [0.13045694 0.44140629 0.30043791 0.52031253] | [0.11995405 0.53515629 0.88168986 0.77265629] | 13C NMR | 125 MHz | D2O | 168.7, 143.0, 130.4, 130.2, 126.8, 50.7, 19.2 | null | [(168.7, None, None), (143.0, None, None), (130.4, None, None), (130.2, None, None), (126.8, None, None), (50.7, None, None), (19.2, None, None)] | 9 | 7 | 7 |
10.1021_ol902660p | C[C@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1 | 8 | 8 | [0.12409992 0.40937501 0.34134391 0.48828129] | [0.11940127 0.50234376 0.88003155 0.83593757] | 1H NMR | 500 MHz | CDCl3 | 7.93 (d, J = 8.0 Hz, 2H), 7.32 (br s, 7H), 5.01-5.10 (m, 3H), 4.87 (s, 1H), 1.57 (s, 9H), 1.44 (d, J = 8.5 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.93, 7.93), ('brs', [], '7H', 7.32, 7.32), ('m', [], '3H', 5.1, 5.01), ('s', [], '1H', 4.87, 4.87), ('s', [], '9H', 1.57, 1.57), ('d', ['8.5Hz'], '3H', 1.44, 1.44)] | 25 | 10 | 25 |
10.1021_ol902660p | C[C@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1 | 8 | 8 | [0.12409992 0.40937501 0.34134391 0.48828129] | [0.11940127 0.50234376 0.88003155 0.83593757] | 13C NMR | 125 MHz | CDCl3 | 165.6, 155.8, 148.7, 136.6, 130.9, 129.8, 129.8, 128.5, 128.1, 125.8, 80.9, 66.7, 60.4, 50.6, 28.2, 22.4 | null | [(165.6, None, None), (155.8, None, None), (148.7, None, None), (136.6, None, None), (130.9, None, None), (129.8, None, None), (129.8, None, None), (128.5, None, None), (128.1, None, None), (125.8, None, None), (80.9, None, None), (66.7, None, None), (60.4, None, None), (50.6, None, None), (28.2, None, None), (22.4, No... | 21 | 15 | 16 |
10.1021_ol902660p | C[C@H](N)c1ccc(C(=O)OC(C)(C)C)cc1 | 9 | 9 | [0.12465272 0.08867188 0.32061452 0.16777345] | [0.11940127 0.18203126 0.88003155 0.41992191] | 1H NMR | 500 MHz | CD3OD | 7.92 (d, J = 8.0 Hz, 2H), 7.45 (d, J = 8.0 Hz, 2H), 4.38 (q, J = 6.0 Hz, 1H), 1.50-1.52 (m, 12H) | null | [('d', ['8.0Hz'], '2H', 7.92, 7.92), ('d', ['8.0Hz'], '2H', 7.45, 7.45), ('q', ['6.0Hz'], '1H', 4.38, 4.38), ('m', [], '12H', 1.52, 1.5)] | 19 | 6 | 17 |
10.1021_ol902660p | C[C@H](N)c1ccc(C(=O)OC(C)(C)C)cc1 | 9 | 9 | [0.12465272 0.08867188 0.32061452 0.16777345] | [0.11940127 0.18203126 0.88003155 0.41992191] | 13C NMR | 125 MHz | CDCl3 | 165.1, 143.3, 132.1, 129.9, 126.5, 81.2, 50.7, 28.1, 20.7 | null | [(165.1, None, None), (143.3, None, None), (132.1, None, None), (129.9, None, None), (126.5, None, None), (81.2, None, None), (50.7, None, None), (28.1, None, None), (20.7, None, None)] | 13 | 9 | 9 |
10.1021_ol902660p | C(F)(F)(F)C(=O)N[C@@H](C)c1ccc([N+](=O)[O-])cc1 | 11 | 11 | [0.12520549 0.60976564 0.31950894 0.67226564] | [0.11884849 0.69531257 0.88058436 0.90156254] | 1H NMR | 500 MHz | CDCl3 | 8.19-8.21 (m, 2H), 7.45-7.48 (m, 2H), 6.75 (s, 1H), 5.18 (m, 1H), 1.60 (d, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 8.21, 8.19), ('m', [], '2H', 7.48, 7.45), ('s', [], '1H', 6.75, 6.75), ('m', [], '1H', 5.18, 5.18), ('d', ['7.0Hz'], '3H', 1.6, 1.6)] | 9 | 5 | 9 |
10.1021_ol902660p | C(F)(F)(F)C(=O)N[C@@H](C)c1ccc([N+](=O)[O-])cc1 | 11 | 11 | [0.12520549 0.60976564 0.31950894 0.67226564] | [0.11884849 0.69531257 0.88058436 0.90156254] | 13C NMR | 125 MHz | CDCl3 | 148.3, 147.6, 127.1, 124.2, 116.8, 114.5, 49.4, 21.3 | null | [(148.3, None, None), (147.6, None, None), (127.1, None, None), (124.2, None, None), (116.8, None, None), (114.5, None, None), (49.4, None, None), (21.3, None, None)] | 10 | 8 | 8 |
10.1021_ol902660p | C(F)(F)(F)C(=O)N[C@@H](C)c1ccc(N)cc1 | 12 | 12 | [0.12409992 0.22421875 0.31978534 0.28789064] | [0.11940127 0.31015627 0.88003155 0.54843752] | 1H NMR | 500 MHz | CDCl3 | 7.07-7.10 (m, 2H), 6.63-6.65 (m, 2H), 6.54 (s, 1H), 5.02 (m, 1H), 3.70 (br s, 2H), 1.52 (d, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 7.1, 7.07), ('m', [], '2H', 6.65, 6.63), ('s', [], '1H', 6.54, 6.54), ('m', [], '1H', 5.02, 5.02), ('brs', [], '2H', 3.7, 3.7), ('d', ['7.0Hz'], '3H', 1.52, 1.52)] | 11 | 6 | 11 |
10.1021_ol902660p | C(F)(F)(F)C(=O)N[C@@H](C)c1ccc(N)cc1 | 12 | 12 | [0.12409992 0.22421875 0.31978534 0.28789064] | [0.11940127 0.31015627 0.88003155 0.54843752] | 13C NMR | 125 MHz | CDCl3 | 146.4, 130.6, 127.5, 117.0, 115.3, 114.7, 49.4, 20.7 | null | [(146.4, None, None), (130.6, None, None), (127.5, None, None), (117.0, None, None), (115.3, None, None), (114.7, None, None), (49.4, None, None), (20.7, None, None)] | 10 | 8 | 8 |
10.1021_ol902660p | C(F)(F)(F)C(=O)N[C@@H](C)c1ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1 | 12 | 12 | [0.12409992 0.56289064 0.38335546 0.63476562] | [0.11940127 0.65234375 0.88003155 0.89062507] | 1H NMR | 500 MHz | CDCl3 | 11.57 (s, 1H), 10.28 (s, 1H), 7.52 (d, J = 8.5 Hz, 2H), 7.22 (d, J = 8.5 Hz, 2H), 6.91 (br s, 1H), 5.03 (m, 1H), 1.43-1.50 (m, 21 H) | null | [('s', [], '1H', 11.57, 11.57), ('s', [], '1H', 10.28, 10.28), ('d', ['8.5Hz'], '2H', 7.52, 7.52), ('d', ['8.5Hz'], '2H', 7.22, 7.22), ('brs', [], '1H', 6.91, 6.91), ('m', [], '1H', 5.03, 5.03), ('m', [], '21H', 1.5, 1.43)] | 29 | 9 | 29 |
10.1021_ol902660p | C(F)(F)(F)C(=O)N[C@@H](C)c1ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1 | 12 | 12 | [0.12409992 0.56289064 0.38335546 0.63476562] | [0.11940127 0.65234375 0.88003155 0.89062507] | 13C NMR | 125 MHz | CDCl3 | 163.4, 156.5, 153.6, 153.3, 137.3, 136.5, 126.8, 122.8, 117.0, 83.9, 79.8, 49.3, 28.1, 28.0, 20.7 | null | [(163.4, None, None), (156.5, None, None), (153.6, None, None), (153.3, None, None), (137.3, None, None), (136.5, None, None), (126.8, None, None), (122.8, None, None), (117.0, None, None), (83.9, None, None), (79.8, None, None), (49.3, None, None), (28.1, None, None), (28.0, None, None), (20.7, None, None)] | 21 | 15 | 15 |
10.1021_ol902660p | C[C@H](N)c1ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1 | 13 | 13 | [0.12409992 0.22089844 0.34327864 0.29316407] | [0.11940127 0.30898439 0.88058436 0.64492189] | 1H NMR | 500 MHz | CDCl3 | 11.61 (s, 1H), 10.26 (s, 1H), 7.48-7.52 (m, 2H), 7.26-7.28 (m, 2H), 4.07 (q, J = 6.5 Hz, 1H), 2.25 (br s, 2H), 1.51 (s, 9H), 1.47 (s, 9H), 1.35 (d, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 11.61, 11.61), ('s', [], '1H', 10.26, 10.26), ('m', [], '2H', 7.52, 7.48), ('m', [], '2H', 7.28, 7.26), ('q', ['6.5Hz'], '1H', 4.07, 4.07), ('brs', [], '2H', 2.25, 2.25), ('s', [], '9H', 1.51, 1.51), ('s', [], '9H', 1.47, 1.47), ('d', ['7.0Hz'], '3H', 1.35, 1.35)] | 30 | 9 | 30 |
10.1021_ol902660p | C[C@H](N)c1ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1 | 13 | 13 | [0.12409992 0.22089844 0.34327864 0.29316407] | [0.11940127 0.30898439 0.88058436 0.64492189] | 13C NMR | 125 MHz | CDCl3 | 163.6, 153.7, 153.3, 143.4, 135.5, 126.3, 122.6, 83.7, 79.6, 50.9, 28.2, 28.1, 25.1 | null | [(163.6, None, None), (153.7, None, None), (153.3, None, None), (143.4, None, None), (135.5, None, None), (126.3, None, None), (122.6, None, None), (83.7, None, None), (79.6, None, None), (50.9, None, None), (28.2, None, None), (28.1, None, None), (25.1, None, None)] | 19 | 13 | 13 |
10.1039_c9cc00074g | COC(=O)CNc1nc(NCC(=O)OC)nc(NCC(=O)OC)n1 | 1 | 1 | [0.40289524 0.65859377 0.55151656 0.73984381] | [0.11525736 0.75468753 0.88465084 0.82109378] | 13C NMR | 75 MHz | CD3OD | 41.842, 42.111, 51.328, 165.764, 172.013 | null | [(41.842, None, None), (42.111, None, None), (51.328, None, None), (165.764, None, None), (172.013, None, None)] | 12 | 4 | 5 |
10.1039_c5cc09960a | CC(C)(C)CCc1cc(CCC(C)(C)C)c(-c2ccccn2)nc1-c1ccccn1 | 3 | 3 | [0.13089972 0.43750004 0.26373258 0.51953129] | [0.29190087 0.43046878 0.87929265 0.53984378] | 1H NMR | 600 MHz | CDCl3 | 8.64 (2H, d, J = 4.7 Hz), 7.84-7.82 (2H, m), 7.77 (2H, td, J = 7.7, 1.7 Hz), 7.50 (1H, s), 7.27-7.24 (2H, m), 2.91-2.88 (4H, m), 1.42-1.39 (4H, m), 0.85 (18H, s) | null | [('d', ['4.7Hz'], '2H', 8.64, 8.64), ('m', [], '2H', 7.84, 7.82), ('td', ['7.7Hz', '1.7Hz'], '2H', 7.77, 7.77), ('s', [], '1H', 7.5, 7.5), ('m', [], '2H', 7.27, 7.24), ('m', [], '4H', 2.91, 2.88), ('m', [], '4H', 1.42, 1.39), ('s', [], '18H', 0.85, 0.85)] | 35 | 8 | 35 |
10.1039_c5cc09960a | CC(C)(C)CCc1cc(CCC(C)(C)C)c(-c2ccccn2)nc1-c1ccccn1 | 3 | 3 | [0.13089972 0.43750004 0.26373258 0.51953129] | [0.29190087 0.43046878 0.87929265 0.53984378] | 13C NMR | 150 MHz | CDCl3 | 159.1, 153.0, 148.2, 140.9, 137.4, 136.4, 124.3, 122.4, 45.8, 30.6, 29.2, 27.8 | null | [(159.1, None, None), (153.0, None, None), (148.2, None, None), (140.9, None, None), (137.4, None, None), (136.4, None, None), (124.3, None, None), (122.4, None, None), (45.8, None, None), (30.6, None, None), (29.2, None, None), (27.8, None, None)] | 27 | 12 | 12 |
10.1039_c5cc09960a | CC(C)CCCc1cc(CCCC(C)C)c(-c2ccccn2)nc1-c1ccccn1 | 3 | 3 | [0.1201295 0.60859379 0.28775847 0.67890629] | [0.30957508 0.6011719 0.87929265 0.69570314] | 1H NMR | 600 MHz | CDCl3 | 8.64 (d, J = 4.3 Hz, 2H), 7.82 (d, J = 7.7 Hz, 2H), 7.76 (t, J = 7.7 Hz, 2H), 7.54 (s, 1H), 7.28-7.22 (m, 2H), 2.90 (t, J = 7.9 Hz, 4H), 1.49 (m, 6H), 1.14 (q, J = 7.2 Hz, 4H), 0.80 (d, J = 6.6 Hz, 12H) | null | [('d', ['4.3Hz'], '2H', 8.64, 8.64), ('d', ['7.7Hz'], '2H', 7.82, 7.82), ('t', ['7.7Hz'], '2H', 7.76, 7.76), ('s', [], '1H', 7.54, 7.54), ('m', [], '2H', 7.28, 7.22), ('t', ['7.9Hz'], '4H', 2.9, 2.9), ('m', [], '6H', 1.49, 1.49), ('q', ['7.2Hz'], '4H', 1.14, 1.14), ('d', ['6.6Hz'], '12H', 0.8, 0.8)] | 35 | 10 | 35 |
10.1039_c5cc09960a | CC(C)CCCc1cc(CCCC(C)C)c(-c2ccccn2)nc1-c1ccccn1 | 3 | 3 | [0.1201295 0.60859379 0.28775847 0.67890629] | [0.30957508 0.6011719 0.87929265 0.69570314] | 13C NMR | 150 MHz | CDCl3 | 159.1, 153.0, 148.2, 140.6, 136.6, 136.6, 124.4, 122.4, 38.7, 32.4, 28.6, 27.6, 22.5 | null | [(159.1, None, None), (153.0, None, None), (148.2, None, None), (140.6, None, None), (136.6, None, None), (136.6, None, None), (124.4, None, None), (122.4, None, None), (38.7, None, None), (32.4, None, None), (28.6, None, None), (27.6, None, None), (22.5, None, None)] | 27 | 13 | 13 |
10.1039_c5cc09960a | C[Si](C)(C)CCc1c(-c2ncccc2)nc(-c2ncccc2)c(CC[Si](C)(C)C)c1 | 4 | 4 | [0.13283285 0.14140626 0.27671208 0.21367189] | [0.3046042 0.12929688 0.87929265 0.24335938] | 1H NMR | 600 MHz | CDCl3 | 8.64 (d, J = 4.8 Hz, 2H), 7.85 (d, J = 7.8 Hz, 2H), 7.77 (td, J = 7.8, 1.8 Hz, 2H), 7.56 (s, 1H), 7.29-7.22 (m, 2H), 2.96-2.82 (m, 4H), 0.80-0.67 (m, 4H),-0.05 (s, 18H) | null | [('d', ['4.8Hz'], '2H', 8.64, 8.64), ('d', ['7.8Hz'], '2H', 7.85, 7.85), ('td', ['7.8Hz', '1.8Hz'], '2H', 7.77, 7.77), ('s', [], '1H', 7.56, 7.56), ('m', [], '2H', 7.29, 7.22), ('m', [], '4H', 2.96, 2.82), ('m', [], '4H', 0.8, 0.67), ('s', [], '18H', -0.05, -0.05)] | 35 | 8 | 35 |
10.1039_c5cc09960a | C[Si](C)(C)CCc1c(-c2ncccc2)nc(-c2ncccc2)c(CC[Si](C)(C)C)c1 | 4 | 4 | [0.13283285 0.14140626 0.27671208 0.21367189] | [0.3046042 0.12929688 0.87929265 0.24335938] | 13C NMR | 150 MHz | CDCl3 | 159.2, 152.3, 148.2, 139.7, 139.6, 136.4, 124.4, 122.3, 26.8, 18.9,-1.9 | null | [(159.2, None, None), (152.3, None, None), (148.2, None, None), (139.7, None, None), (139.6, None, None), (136.4, None, None), (124.4, None, None), (122.3, None, None), (26.8, None, None), (18.9, None, None), (-1.9, None, None)] | 25 | 11 | 11 |
10.1039_c5cc09960a | c1ccc(-c2nc(-c3ccccn3)c(CCC3CCCCC3)cc2CCC2CCCCC2)nc1 | 4 | 4 | [0.12537652 0.30664062 0.28720615 0.3980469 ] | [0.30929893 0.30000001 0.88039733 0.43359379] | 1H NMR | 600 MHz | CDCl3 | 8.63 (d, J = 4.0 Hz, 2H), 7.80 (d, J = 7.7 Hz, 2H), 7.77-7.72 (m, 2H), 7.51 (s, 1H), 7.28-7.17 (m, 2H), 2.96-2.88 (m, 4H), 1.63-1.59 (m, 10H), 1.38 (q, J = 7.3Hz, 4H), 1.16-1.08 (m, 8H), 0.81 (q, J = 11.1Hz, 4H) | null | [('d', ['4.0Hz'], '2H', 8.63, 8.63), ('d', ['7.7Hz'], '2H', 7.8, 7.8), ('m', [], '2H', 7.77, 7.72), ('s', [], '1H', 7.51, 7.51), ('m', [], '2H', 7.28, 7.17), ('m', [], '4H', 2.96, 2.88), ('m', [], '10H', 1.63, 1.59), ('q', ['7.3Hz'], '4H', 1.38, 1.38), ('m', [], '8H', 1.16, 1.08), ('q', ['11.1Hz'], '4H', 0.81, 0.81)] | 39 | 11 | 39 |
10.1039_c5cc09960a | c1ccc(-c2nc(-c3ccccn3)c(CCC3CCCCC3)cc2CCC2CCCCC2)nc1 | 4 | 4 | [0.12537652 0.30664062 0.28720615 0.3980469 ] | [0.30929893 0.30000001 0.88039733 0.43359379] | 13C NMR | 150 MHz | CDCl3 | 159.2, 153.0, 148.2, 140.6, 137.0, 136.4, 124.4, 122.3, 38.9, 37.5, 33.1, 29.6, 26.6, 26.3 | null | [(159.2, None, None), (153.0, None, None), (148.2, None, None), (140.6, None, None), (137.0, None, None), (136.4, None, None), (124.4, None, None), (122.3, None, None), (38.9, None, None), (37.5, None, None), (33.1, None, None), (29.6, None, None), (26.6, None, None), (26.3, None, None)] | 31 | 14 | 14 |
10.1039_c5cc09960a | C[Si](C)(C)CCCc1c(-c2ncccc2)nc(-c2ncccc2)c(CCC[Si](C)(C)C)c1 | 4 | 4 | [0.12537652 0.50585941 0.29990949 0.57460939] | [0.32117378 0.49140629 0.87818797 0.58671878] | 1H NMR | 600 MHz | CDCl3 | 8.64 (d, J = 4.8 Hz, 2H), 7.80 (d, J = 7.8 Hz, 2H), 7.75 (t, J = 7.8 Hz, 2H), 7.52 (s, 1H), 7.27-7.23 (m, 2H), 2.94 (t, J = 7.7 Hz, 4H), 1.54-1.48 (m, 4H), 0.48-0.42 (m, 4H),-0.10 (s, 18H) | null | [('d', ['4.8Hz'], '2H', 8.64, 8.64), ('d', ['7.8Hz'], '2H', 7.8, 7.8), ('t', ['7.8Hz'], '2H', 7.75, 7.75), ('s', [], '1H', 7.52, 7.52), ('m', [], '2H', 7.27, 7.23), ('t', ['7.7Hz'], '4H', 2.94, 2.94), ('m', [], '4H', 1.54, 1.48), ('m', [], '4H', 0.48, 0.42), ('s', [], '18H', -0.1, -0.1)] | 39 | 9 | 39 |
10.1039_c5cc09960a | C[Si](C)(C)CCCc1c(-c2ncccc2)nc(-c2ncccc2)c(CCC[Si](C)(C)C)c1 | 4 | 4 | [0.12537652 0.50585941 0.29990949 0.57460939] | [0.32117378 0.49140629 0.87818797 0.58671878] | 13C NMR | 150 MHz | CDCl3 | 159.2, 153.2, 148.3, 140.7, 136.4, 136.2, 124.4, 122.7, 36.0, 25.3, 16.7,-1.8 | null | [(159.2, None, None), (153.2, None, None), (148.3, None, None), (140.7, None, None), (136.4, None, None), (136.2, None, None), (124.4, None, None), (122.7, None, None), (36.0, None, None), (25.3, None, None), (16.7, None, None), (-1.8, None, None)] | 27 | 12 | 12 |
10.1039_c5cc09960a | c1ccc(CCc2cc(CCc3ccccc3)c(-c3ccccn3)nc2-c2ccccn2)cc1 | 5 | 5 | [0.13283285 0.51250003 0.31316516 0.60781255] | [0.11488246 0.50429689 0.88039733 0.66054689] | 1H NMR | 400 MHz | CDCl3 | 8.69 (dd, J = 4.8, 1.8, 2H), 7.86 (d, J = 7.9 Hz, 2H), 7.77 (td, J = 7.9, 1.8 Hz, 2H), 7.39 (s, 1H), 7.28 (dd, J = 7.9, 4.8, 2H), 7.24 (t, J = 7.3 Hz, 4H), 7.20-7.11 (m, 2H), 7.10 (d, J = 7.0 Hz, 4H), 3.28-3.19 (m, 4H), 2.89-2.80 (m, 4H) | null | [('dd', "['4.8Hz', '1.8Hz']", '2H', 8.69, 8.69), ('d', ['7.9Hz'], '2H', 7.86, 7.86), ('td', ['7.9Hz', '1.8Hz'], '2H', 7.77, 7.77), ('s', [], '1H', 7.39, 7.39), ('dd', "['7.9Hz', '4.8Hz']", '2H', 7.28, 7.28), ('t', ['7.3Hz'], '4H', 7.24, 7.24), ('m', [], '2H', 7.2, 7.11), ('d', ['7.0Hz'], '4H', 7.1, 7.1), ('m', [], '4H'... | 27 | 10 | 27 |
10.1039_c5cc09960a | c1ccc(CCc2cc(CCc3ccccc3)c(-c3ccccn3)nc2-c2ccccn2)cc1 | 5 | 5 | [0.13283285 0.51250003 0.31316516 0.60781255] | [0.11488246 0.50429689 0.88039733 0.66054689] | 13C NMR | 150 MHz | CDCl3 | 158.9, 153.1, 148.2, 141.8, 141.6, 136.6, 135.6, 128.5, 128.3, 128.1, 127.6, 125.8, 124.4, 122.6, 37.4, 34.7 | null | [(158.9, None, None), (153.1, None, None), (148.2, None, None), (141.8, None, None), (141.6, None, None), (136.6, None, None), (135.6, None, None), (128.5, None, None), (128.3, None, None), (128.1, None, None), (127.6, None, None), (125.8, None, None), (124.4, None, None), (122.6, None, None), (37.4, None, None), (34.7... | 31 | 14 | 16 |
10.1039_c5cc09960a | Cc1ccc(CCc2cc(CCc3ccc(C)cc3)c(-c3ccccn3)nc2-c2ccccn2)cc1 | 5 | 5 | [0.11653942 0.71796879 0.33912419 0.81171879] | [0.36011232 0.71015629 0.88150191 0.82421882] | 13C NMR | 150 MHz | CDCl3 | 159.0, 153.1, 148.2, 141.6, 138.8, 136.5, 135.7, 135.3, 129.0, 128.4, 124.4, 122.5, 37.0, 34.8, 21.0 | null | [(159.0, None, None), (153.1, None, None), (148.2, None, None), (141.6, None, None), (138.8, None, None), (136.5, None, None), (135.7, None, None), (135.3, None, None), (129.0, None, None), (128.4, None, None), (124.4, None, None), (122.5, None, None), (37.0, None, None), (34.8, None, None), (21.0, None, None)] | 33 | 15 | 15 |
10.1039_c5cc09960a | Fc1ccc(CCc2cc(CCc3ccc(F)cc3)c(-c3ccccn3)nc2-c2ccccn2)cc1 | 6 | 6 | [0.1187487 0.14082032 0.32200227 0.23183595] | [0.33884802 0.12988282 0.88039733 0.24433594] | 1H NMR | 600 MHz | CDCl3 | 8.69 (dd, J = 4.9, 1.3 Hz, 2H), 7.89 (d, J = 7.8 Hz, 2H), 7.79 (td, J = 7.8, 1.8 Hz, 2H), 7.36 (s, 1H), 7.32-7.29 (m, 2H), 7.04 (dd, J = 8.5, 5.6 Hz, 4H), 6.92 (t, J = 8.5 Hz, 4H), 3.28-3.22 (m, 4H), 2.87-2.82 (m, 4H) | null | [('dd', ['4.9Hz', '1.3Hz'], '2H', 8.69, 8.69), ('d', ['7.8Hz'], '2H', 7.89, 7.89), ('td', ['7.8Hz', '1.8Hz'], '2H', 7.79, 7.79), ('s', [], '1H', 7.36, 7.36), ('m', [], '2H', 7.32, 7.29), ('dd', ['8.5Hz', '5.6Hz'], '4H', 7.04, 7.04), ('t', ['8.5Hz'], '4H', 6.92, 6.92), ('m', [], '4H', 3.28, 3.22), ('m', [], '4H', 2.87, ... | 25 | 9 | 25 |
10.1039_c5cc09960a | Fc1ccc(CCc2cc(CCc3ccc(F)cc3)c(-c3ccccn3)nc2-c2ccccn2)cc1 | 6 | 6 | [0.1187487 0.14082032 0.32200227 0.23183595] | [0.33884802 0.12988282 0.88039733 0.24433594] | 13C NMR | 100 MHz | CDCl3 | 161.2 (d, J = 243.4 Hz), 158.8, 153.1, 148.1, 141.8, 137.3 (d, J = 3.2 Hz), 136.6, 135.4, 129.8 (d, J = 7.8 Hz), 124.4, 122.6, 115.0 (d, J = 21.1 Hz), 36.6, 34.8 | null | [(161.2, 'd', 243.4), (158.8, None, None), (153.1, None, None), (148.1, None, None), (141.8, None, None), (137.3, 'd', 3.2), (136.6, None, None), (135.4, None, None), (129.8, 'd', 7.8), (124.4, None, None), (122.6, None, None), (115.0, 'd', 21.1), (36.6, None, None), (34.8, None, None)] | 31 | 14 | 14 |
10.1039_c5cc09960a | Fc1ccc(CCc2cc(CCc3ccc(F)cc3)c(-c3ccccn3)nc2-c2ccccn2)cc1 | 6 | 6 | [0.1187487 0.14082032 0.32200227 0.23183595] | [0.33884802 0.12988282 0.88039733 0.24433594] | 19F NMR | 564 MHz | CDCl3 | -117.7 (m) | null | [(-117.7, None, None)] | 2 | 1 | 1 |
10.1039_c5cc09960a | O(c1ccc(CCc2cc(CCc3ccc(OC)cc3)c(-c3ccccn3)nc2-c2ccccn2)cc1)C | 6 | 6 | [0.12261493 0.35937504 0.33581025 0.44296877] | [0.35403681 0.34765629 0.87874031 0.46406251] | 1H NMR | 600 MHz | CDCl3 | 8.70 (d, J = 4.5 Hz, 2H), 7.86 (d, J = 7.7 Hz, 2H), 7.78 (t, J = 7.7 Hz, 2H), 7.39 (s, 1H), 7.35-7.27 (m, 2H), 7.02 (d, J = 8.3 Hz, 4H), 6.79 (d, J = 8.3 Hz, 4H), 3.77 (s, 6H), 3.22 (t, J = 8.0 Hz, 4H), 2.80 (t, J = 8.0 Hz, 4H) | null | [('d', ['4.5Hz'], '2H', 8.7, 8.7), ('d', ['7.7Hz'], '2H', 7.86, 7.86), ('t', ['7.7Hz'], '2H', 7.78, 7.78), ('s', [], '1H', 7.39, 7.39), ('m', [], '2H', 7.35, 7.27), ('d', ['8.3Hz'], '4H', 7.02, 7.02), ('d', ['8.3Hz'], '4H', 6.79, 6.79), ('s', [], '6H', 3.77, 3.77), ('t', ['8.0Hz'], '4H', 3.22, 3.22), ('t', ['8.0Hz'], '... | 31 | 10 | 31 |
10.1039_c5cc09960a | O(c1ccc(CCc2cc(CCc3ccc(OC)cc3)c(-c3ccccn3)nc2-c2ccccn2)cc1)C | 6 | 6 | [0.12261493 0.35937504 0.33581025 0.44296877] | [0.35403681 0.34765629 0.87874031 0.46406251] | 13C NMR | 150 MHz | CDCl3 | 159.0, 157.8, 153.1, 148.2, 141.6, 136.4, 135.6, 133.9, 129.4, 124.4, 122.5, 113.7, 55.2, 36.5, 34.9 | null | [(159.0, None, None), (157.8, None, None), (153.1, None, None), (148.2, None, None), (141.6, None, None), (136.4, None, None), (135.6, None, None), (133.9, None, None), (129.4, None, None), (124.4, None, None), (122.5, None, None), (113.7, None, None), (55.2, None, None), (36.5, None, None), (34.9, None, None)] | 33 | 15 | 15 |
10.1039_c5cc09960a | Cc1cc(C)c(CCc2cc(CCc3c(C)cc(C)cc3C)c(-c3ccccn3)nc2-c2ccccn2)c(C)c1 | 6 | 6 | [0.12068181 0.56953129 0.32835395 0.65546879] | [0.11377782 0.55781254 0.88094957 0.69531257] | 1H NMR | 600 MHz | CDCl3 | 8.68 (d, J = 4.0 Hz, 2H), 7.88 (d, J = 7.7 Hz, 2H), 7.79 (td, J = 7.7, 1.7 Hz, 2H), 7.50 (s, 1H), 7.32-7.28 (m, 2H), 6.81 (s, 4H), 3.13-3.08 (m, 4H), 2.87-2.83 (m, 4H), 2.24 (s, 6H), 2.19 (s, 12H) | null | [('d', ['4.0Hz'], '2H', 8.68, 8.68), ('d', ['7.7Hz'], '2H', 7.88, 7.88), ('td', ['7.7Hz', '1.7Hz'], '2H', 7.79, 7.79), ('s', [], '1H', 7.5, 7.5), ('m', [], '2H', 7.32, 7.28), ('s', [], '4H', 6.81, 6.81), ('m', [], '4H', 3.13, 3.08), ('m', [], '4H', 2.87, 2.83), ('s', [], '6H', 2.24, 2.24), ('s', [], '12H', 2.19, 2.19)] | 39 | 10 | 39 |
10.1039_c5cc09960a | Cc1cc(C)c(CCc2cc(CCc3c(C)cc(C)cc3C)c(-c3ccccn3)nc2-c2ccccn2)c(C)c1 | 6 | 6 | [0.12068181 0.56953129 0.32835395 0.65546879] | [0.11377782 0.55781254 0.88094957 0.69531257] | 13C NMR | 150 MHz | CDCl3 | 159.0, 153.3, 148.4, 141.5, 136.6, 136.2, 136.1, 135.3, 135.1, 128.9, 124.4, 122.6, 31.9, 31.3, 20.8, 19.5 | null | [(159.0, None, None), (153.3, None, None), (148.4, None, None), (141.5, None, None), (136.6, None, None), (136.2, None, None), (136.1, None, None), (135.3, None, None), (135.1, None, None), (128.9, None, None), (124.4, None, None), (122.6, None, None), (31.9, None, None), (31.3, None, None), (20.8, None, None), (19.5, ... | 37 | 16 | 16 |
10.1039_c5cc09960a | Cc1ccc(-c2nc(-c3ccc(C)cn3)c(CCC(C)(C)C)cc2CCC(C)(C)C)nc1 | 7 | 7 | [0.1201295 0.41093753 0.2977002 0.48906253] | [0.29355781 0.40390627 0.87929265 0.51640628] | 1H NMR | 600 MHz | CDCl3 | 8.46 (d, J = 1.8 Hz, 2H), 7.75 (d, J = 7.9 Hz, 2H), 7.57 (dd, J = 7.9, 1.6 Hz, 2H), 7.46 (s, 1H), 2.96-2.87 (m, 4H), 2.36 (s, 6H), 1.46-1.37 (m, 4H), 0.86 (s, 18H) | null | [('d', ['1.8Hz'], '2H', 8.46, 8.46), ('d', ['7.9Hz'], '2H', 7.75, 7.75), ('dd', ['7.9Hz', '1.6Hz'], '2H', 7.57, 7.57), ('s', [], '1H', 7.46, 7.46), ('m', [], '4H', 2.96, 2.87), ('s', [], '6H', 2.36, 2.36), ('m', [], '4H', 1.46, 1.37), ('s', [], '18H', 0.86, 0.86)] | 39 | 8 | 39 |
10.1039_c5cc09960a | Cc1ccc(-c2nc(-c3ccc(C)cn3)c(CCC(C)(C)C)cc2CCC(C)(C)C)nc1 | 7 | 7 | [0.1201295 0.41093753 0.2977002 0.48906253] | [0.29355781 0.40390627 0.87929265 0.51640628] | 13C NMR | 150 MHz | CDCl3 | 156.4, 152.7, 148.3, 140.8, 137.1, 137.0, 131.7, 123.8, 45.7, 30.6, 29.1, 27.8, 18.3 | null | [(156.4, None, None), (152.7, None, None), (148.3, None, None), (140.8, None, None), (137.1, None, None), (137.0, None, None), (131.7, None, None), (123.8, None, None), (45.7, None, None), (30.6, None, None), (29.1, None, None), (27.8, None, None), (18.3, None, None)] | 29 | 13 | 13 |
10.1039_c5cc09960a | Cc1cnc(-c2nc(-c3cc(C)c(C)cn3)c(CCC(C)(C)C)cc2CCC(C)(C)C)cc1C | 7 | 7 | [0.12841429 0.58125004 0.30515654 0.66093753] | [0.31868836 0.57500003 0.87984499 0.68828128] | 1H NMR | 600 MHz | CDCl3 | 8.33 (s, 2H), 7.55 (s, 2H), 7.44 (s, 1H), 2.88-2.80 (m, 4H), 2.29 (s, 6H), 2.26 (s, 6H), 1.42-1.37 (m, 4H), 0.84 (s, 18H) | null | [('s', [], '2H', 8.33, 8.33), ('s', [], '2H', 7.55, 7.55), ('s', [], '1H', 7.44, 7.44), ('m', [], '4H', 2.88, 2.8), ('s', [], '6H', 2.29, 2.29), ('s', [], '6H', 2.26, 2.26), ('m', [], '4H', 1.42, 1.37), ('s', [], '18H', 0.84, 0.84)] | 43 | 8 | 43 |
10.1039_c5cc09960a | Cc1cnc(-c2nc(-c3cc(C)c(C)cn3)c(CCC(C)(C)C)cc2CCC(C)(C)C)cc1C | 7 | 7 | [0.12841429 0.58125004 0.30515654 0.66093753] | [0.31868836 0.57500003 0.87984499 0.68828128] | 13C NMR | 150 MHz | CDCl3 | 156.9, 153.2, 148.5, 145.8, 140.6, 136.9, 130.9, 125.0, 45.7, 30.6, 29.2, 27.8, 19.3, 16.2 | null | [(156.9, None, None), (153.2, None, None), (148.5, None, None), (145.8, None, None), (140.6, None, None), (136.9, None, None), (130.9, None, None), (125.0, None, None), (45.7, None, None), (30.6, None, None), (29.2, None, None), (27.8, None, None), (19.3, None, None), (16.2, None, None)] | 31 | 14 | 14 |
10.1039_c5cc09960a | Cn1c(-c2nc(-c3nc4ccccc4n3C)c(CCC(C)(C)C)cc2CCC(C)(C)C)nc2ccccc21 | 7 | 7 | [0.12924276 0.74531254 0.30929893 0.83515629] | [0.32973474 0.73750004 0.87874031 0.85312506] | 1H NMR | 600 MHz | CDCl3 | 7.84 (d, J = 7.8 Hz, 2H), 7.72 (s, 1H), 7.42 (d, J = 7.8 Hz, 2H), 7.37-7.32 (m, 4H), 3.78 (s, 6H), 3.07-2.83 (m, 4H), 1.52-1.41 (m, 4H), 0.84 (s, 18H) | null | [('d', ['7.8Hz'], '2H', 7.84, 7.84), ('s', [], '1H', 7.72, 7.72), ('d', ['7.8Hz'], '2H', 7.42, 7.42), ('m', [], '4H', 7.37, 7.32), ('s', [], '6H', 3.78, 3.78), ('m', [], '4H', 3.07, 2.83), ('m', [], '4H', 1.52, 1.41), ('s', [], '18H', 0.84, 0.84)] | 41 | 9 | 41 |
10.1039_c5cc09960a | Cn1c(-c2nc(-c3nc4ccccc4n3C)c(CCC(C)(C)C)cc2CCC(C)(C)C)nc2ccccc21 | 7 | 7 | [0.12924276 0.74531254 0.30929893 0.83515629] | [0.32973474 0.73750004 0.87874031 0.85312506] | 13C NMR | 100 MHz | CDCl3 | 150.4, 145.3, 142.5, 141.1, 140.5, 135.7, 122.9, 122.2, 120.0, 109.6, 45.8, 31.3, 30.7, 29.1, 28.0 | null | [(150.4, None, None), (145.3, None, None), (142.5, None, None), (141.1, None, None), (140.5, None, None), (135.7, None, None), (122.9, None, None), (122.2, None, None), (120.0, None, None), (109.6, None, None), (45.8, None, None), (31.3, None, None), (30.7, None, None), (29.1, None, None), (28.0, None, None)] | 33 | 15 | 15 |
10.1039_c5cc09960a | Cn1c(-c2nc(-c3nc4ccccc4n3C)c(CCC3CCCCC3)cc2CCC2CCCCC2)nc2ccccc12 | 8 | 8 | [0.13200436 0.13515626 0.30267108 0.22617188] | [0.11709173 0.12929688 0.88315893 0.2652344 ] | 1H NMR | 600 MHz | CDCl3 | 7.84 (d, J = 7.7 Hz, 2H), 7.72 (s, 1H), 7.41 (d, J = 7.7 Hz, 2H), 7.36-7.31 (m, 4H), 3.76 (s, 6H), 3.04-2.99 (m, 4H), 1.58 (m, 10H), 1.42 (q, J = 6.9 Hz, 4H), 1.09 (m, 8H), 0.80 (q, J = 10.7 Hz, 4H) | null | [('d', ['7.7Hz'], '2H', 7.84, 7.84), ('s', [], '1H', 7.72, 7.72), ('d', ['7.7Hz'], '2H', 7.41, 7.41), ('m', [], '4H', 7.36, 7.31), ('s', [], '6H', 3.76, 3.76), ('m', [], '4H', 3.04, 2.99), ('m', [], '10H', 1.58, 1.58), ('q', ['6.9Hz'], '4H', 1.42, 1.42), ('m', [], '8H', 1.09, 1.09), ('q', ['10.7Hz'], '4H', 0.8, 0.8)] | 45 | 12 | 45 |
10.1039_c5cc09960a | Cn1c(-c2nc(-c3nc4ccccc4n3C)c(CCC3CCCCC3)cc2CCC2CCCCC2)nc2ccccc12 | 8 | 8 | [0.13200436 0.13515626 0.30267108 0.22617188] | [0.11709173 0.12929688 0.88315893 0.2652344 ] | 13C NMR | 150 MHz | CDCl3 | 150.6, 145.4, 142.5, 140.7, 140.3, 135.7, 123.0, 122.2, 120.0, 109.7, 38.7, 37.1, 33.1, 31.3, 29.5, 26.5, 26.2 | null | [(150.6, None, None), (145.4, None, None), (142.5, None, None), (140.7, None, None), (140.3, None, None), (135.7, None, None), (123.0, None, None), (122.2, None, None), (120.0, None, None), (109.7, None, None), (38.7, None, None), (37.1, None, None), (33.1, None, None), (31.3, None, None), (29.5, None, None), (26.5, No... | 37 | 17 | 17 |
10.1039_c5cc09960a | C/C(=N\c1ccccc1C)c1nc(/C(C)=N/c2ccccc2C)c(CCC(C)(C)C)cc1CCC(C)(C)C | 8 | 8 | [0.12758581 0.33007812 0.27671208 0.42304688] | [0.30488037 0.3203125 0.87929265 0.43593751] | 1H NMR | 400 MHz | CDCl3 | 7.44 (s, 1H), 7.22-7.15 (m, 4H), 6.99 (t, J = 7.6 Hz, 2H), 6.68 (d, J = 7.6 Hz, 2H), 3.09-2.97 (m, 4H), 2.23 (s, 6H), 2.14 (s, 6H), 1.61-1.54 (m, 4H), 0.94 (s, 18H) | null | [('s', [], '1H', 7.44, 7.44), ('m', [], '4H', 7.22, 7.15), ('t', ['7.6Hz'], '2H', 6.99, 6.99), ('d', ['7.6Hz'], '2H', 6.68, 6.68), ('m', [], '4H', 3.09, 2.97), ('s', [], '6H', 2.23, 2.23), ('s', [], '6H', 2.14, 2.14), ('m', [], '4H', 1.61, 1.54), ('s', [], '18H', 0.94, 0.94)] | 47 | 10 | 47 |
10.1039_c5cc09960a | C/C(=N\c1ccccc1C)c1nc(/C(C)=N/c2ccccc2C)c(CCC(C)(C)C)cc1CCC(C)(C)C | 8 | 8 | [0.12758581 0.33007812 0.27671208 0.42304688] | [0.30488037 0.3203125 0.87929265 0.43593751] | 13C NMR | 150 MHz | CDCl3 | 168.3, 151.4, 150.2, 141.5, 138.4, 130.3, 126.6, 126.3, 123.1, 118.1, 45.8, 30.8, 29.4, 28.2, 19.3, 18.0 | null | [(168.3, None, None), (151.4, None, None), (150.2, None, None), (141.5, None, None), (138.4, None, None), (130.3, None, None), (126.6, None, None), (126.3, None, None), (123.1, None, None), (118.1, None, None), (45.8, None, None), (30.8, None, None), (29.4, None, None), (28.2, None, None), (19.3, None, None), (18.0, No... | 35 | 16 | 16 |
10.1039_c5cc09960a | CCc1cc(CC)c(-c2ccccn2)nc1-c1ccccn1 | 9 | 9 | [0.14249844 0.42890626 0.29825254 0.48515628] | [0.31178436 0.41640626 0.87708339 0.49140629] | 1H NMR | 600 MHz | CDCl3 | 8.65 (d, J = 4.7 Hz, 2H), 7.81 (d, J = 7.9 Hz, 2H), 7.79-7.74 (m, 2H), 7.59 (s, 1H), 7.26 (t, J = 6.2 Hz, 2H), 2.95 (q, J = 7.5 Hz, 4H), 1.16 (t, J = 7.5 Hz, 6H) | null | [('d', ['4.7Hz'], '2H', 8.65, 8.65), ('d', ['7.9Hz'], '2H', 7.81, 7.81), ('m', [], '2H', 7.79, 7.74), ('s', [], '1H', 7.59, 7.59), ('t', ['6.2Hz'], '2H', 7.26, 7.26), ('q', ['7.5Hz'], '4H', 2.95, 2.95), ('t', ['7.5Hz'], '6H', 1.16, 1.16)] | 19 | 7 | 19 |
10.1039_c5cc09960a | CCc1cc(CC)c(-c2ccccn2)nc1-c1ccccn1 | 9 | 9 | [0.14249844 0.42890626 0.29825254 0.48515628] | [0.31178436 0.41640626 0.87708339 0.49140629] | 13C NMR | 150 MHz | CDCl3 | 159.1, 152.9, 148.3, 139.2, 137.9, 136.4, 124.4, 122.4, 25.4, 15.2 | null | [(159.1, None, None), (152.9, None, None), (148.3, None, None), (139.2, None, None), (137.9, None, None), (136.4, None, None), (124.4, None, None), (122.4, None, None), (25.4, None, None), (15.2, None, None)] | 19 | 10 | 10 |
10.1002_asia.201500236 | [2H]C([2H])([2H])C(OC(C)=O)(C([2H])([2H])[2H])C#Cc1c(C#C[Si](C)(C)C)cccc1 | 1 | 1 | [0.57109837 0.30703126 0.72353857 0.40390627] | [0.14691699 0.43906252 0.84836274 0.67500004] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.43 (m, 2H), 7.24-7.22 (m, 2H), 2.05 (s, 3H), 0.27 (s, 9H) | null | [('m', [], '2H', 7.46, 7.43), ('m', [], '2H', 7.24, 7.22), ('s', [], '3H', 2.05, 2.05), ('s', [], '9H', 0.27, 0.27)] | 22 | 7 | 16 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccccc1 | 3 | 3 | [0.15133554 0.48203127 0.27008423 0.61484381] | [0.14691699 0.62734376 0.84891508 0.78828129] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, J = 7.2 Hz, 2H), 7.30-7.20 (m, 5H), 7.06 (t, J = 7.4 Hz, 1H), 6.93 (d, J = 7.4 Hz, 1H), 6.83 (t, J = 7.6 Hz, 1H), 5.27 (s, 1H), 4.94 (s, 1H), 2.21 (s, 3H), 1.97 (s, 3H) | null | [('d', ['7.2Hz'], '2H', 7.39, 7.39), ('m', [], '5H', 7.3, 7.2), ('t', ['7.4Hz'], '1H', 7.06, 7.06), ('d', ['7.4Hz'], '1H', 6.93, 6.93), ('t', ['7.6Hz'], '1H', 6.83, 6.83), ('s', [], '1H', 5.27, 5.27), ('s', [], '1H', 4.94, 4.94), ('s', [], '3H', 2.21, 2.21), ('s', [], '3H', 1.97, 1.97)] | 18 | 11 | 18 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccccc1 | 3 | 3 | [0.15133554 0.48203127 0.27008423 0.61484381] | [0.14691699 0.62734376 0.84891508 0.78828129] | 13C NMR | 100 MHz | CDCl3 | 168.3, 146.4, 137.4, 137.0, 136.9, 136.5, 133.8, 132.7, 130.7, 129.4, 128.5, 128.3, 127.9, 125.8, 123.5, 118.8, 117.6, 23.6, 20.7 | null | [(168.3, None, None), (146.4, None, None), (137.4, None, None), (137.0, None, None), (136.9, None, None), (136.5, None, None), (133.8, None, None), (132.7, None, None), (130.7, None, None), (129.4, None, None), (128.5, None, None), (128.3, None, None), (127.9, None, None), (125.8, None, None), (123.5, None, None), (118... | 21 | 19 | 19 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)CC)c2ccccc2/C1=C\c1ccccc1 | 4 | 4 | [0.15105939 0.08666993 0.2703604 0.23164063] | [0.14691699 0.24375002 0.84836274 0.42890626] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 7.4 Hz, 2H), 7.44-7.36 (m, 4H), 7.31 (s, 1H), 7.18 (t, J = 7.4 Hz, 1H), 7.02 (d, J = 7.4 Hz, 1H), 6.95 (t, J = 7.5 Hz, 1H), 5.38 (s, 1H), 5.04 (s, 1H), 2.62-2.68 (m, 2H), 2.08 (s, 3H), 1.31 (t, J = 7.6 Hz, 3H) | null | [('d', ['7.4Hz'], '2H', 7.52, 7.52), ('m', [], '4H', 7.44, 7.36), ('s', [], '1H', 7.31, 7.31), ('t', ['7.4Hz'], '1H', 7.18, 7.18), ('d', ['7.4Hz'], '1H', 7.02, 7.02), ('t', ['7.5Hz'], '1H', 6.95, 6.95), ('s', [], '1H', 5.38, 5.38), ('s', [], '1H', 5.04, 5.04), ('m', [], '2H', 2.68, 2.62), ('s', [], '3H', 2.08, 2.08), (... | 20 | 12 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)CC)c2ccccc2/C1=C\c1ccccc1 | 4 | 4 | [0.15105939 0.08666993 0.2703604 0.23164063] | [0.14691699 0.24375002 0.84836274 0.42890626] | 13C NMR | 100 MHz | CDCl3 | 171.8, 146.4, 137.4, 137.0, 136.9, 136.5, 133.6, 132.7, 130.6, 129.3, 128.5, 128.2, 127.8, 125.7, 123.4, 118.7, 117.5, 27.6, 23.5, 9.4 | null | [(171.8, None, None), (146.4, None, None), (137.4, None, None), (137.0, None, None), (136.9, None, None), (136.5, None, None), (133.6, None, None), (132.7, None, None), (130.6, None, None), (129.3, None, None), (128.5, None, None), (128.2, None, None), (127.8, None, None), (125.7, None, None), (123.4, None, None), (118... | 22 | 20 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)C2CCCCC2)c2ccccc2/C1=C\c1ccccc1 | 4 | 4 | [0.15105939 0.46406251 0.2703604 0.62968753] | [0.14691699 0.64140628 0.84836274 0.80390629] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 7.0 Hz, 2H), 7.44-7.36 (m, 4H), 7.29 (s, 1H), 7.17 (t, J = 7.4 Hz, 1H), 7.00-6.93 (m, 2H), 5.37 (s, 1H), 5.03 (s, 1H), 2.66-2.61 (m, 1H), 2.07 (s, 3H), 1.77-1.64 (m, 10H) | null | [('d', ['7.0Hz'], '2H', 7.52, 7.52), ('m', [], '4H', 7.44, 7.36), ('s', [], '1H', 7.29, 7.29), ('t', ['7.4Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 7.0, 6.93), ('s', [], '1H', 5.37, 5.37), ('s', [], '1H', 5.03, 5.03), ('m', [], '1H', 2.66, 2.61), ('s', [], '3H', 2.07, 2.07), ('m', [], '10H', 1.77, 1.64)] | 26 | 14 | 26 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)C2CCCCC2)c2ccccc2/C1=C\c1ccccc1 | 4 | 4 | [0.15105939 0.46406251 0.2703604 0.62968753] | [0.14691699 0.64140628 0.84836274 0.80390629] | 13C NMR | 100 MHz | CDCl3 | 173.4, 146.4, 137.5, 137.0, 136.9, 136.5, 133.4, 132.7, 130.6, 129.3, 128.5, 128.2, 127.8, 125.6, 123.3, 118.6, 117.5, 43.2, 29.2, 28.9, 25.4, 22.0 | null | [(173.4, None, None), (146.4, None, None), (137.5, None, None), (137.0, None, None), (136.9, None, None), (136.5, None, None), (133.4, None, None), (132.7, None, None), (130.6, None, None), (129.3, None, None), (128.5, None, None), (128.2, None, None), (127.8, None, None), (125.6, None, None), (123.3, None, None), (118... | 26 | 22 | 22 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)c2ccccc2)c2ccccc2/C1=C\c1ccccc1 | 5 | 5 | [0.15105939 0.08691407 0.2703604 0.25214844] | [0.1474693 0.26445314 0.85112439 0.44921879] | 1H NMR | 400 MHz | CDCl3 | 8.24 (d, J = 7.3 Hz, 2H), 7.65 (t, J = 7.4 Hz, 1H), 7.56-7.51 (m, 4H), 7.45-7.37 (m, 5H), 7.17 (t, J = 7.4 Hz, 1H), 7.08 (d, J = 7.4 Hz, 1H), 6.97 (t, J = 7.5 Hz, 1H), 5.37 (s, 1H), 5.09 (s, 1H), 2.11 (s, 3H) | null | [('d', ['7.3Hz'], '2H', 8.24, 8.24), ('t', ['7.4Hz'], '1H', 7.65, 7.65), ('m', [], '4H', 7.56, 7.51), ('m', [], '5H', 7.45, 7.37), ('t', ['7.4Hz'], '1H', 7.17, 7.17), ('d', ['7.4Hz'], '1H', 7.08, 7.08), ('t', ['7.5Hz'], '1H', 6.97, 6.97), ('s', [], '1H', 5.37, 5.37), ('s', [], '1H', 5.09, 5.09), ('s', [], '3H', 2.11, 2... | 20 | 13 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)c2ccccc2)c2ccccc2/C1=C\c1ccccc1 | 5 | 5 | [0.15105939 0.08691407 0.2703604 0.25214844] | [0.1474693 0.26445314 0.85112439 0.44921879] | 13C NMR | 100 MHz | CDCl3 | 164.0, 146.6, 137.4, 137.0, 136.9, 136.4, 133.8, 133.8, 132.8, 130.8, 130.4, 129.4, 129.0, 128.7, 128.5, 128.3, 127.9, 125.7, 123.4, 118.9, 117.8, 23.6 | null | [(164.0, None, None), (146.6, None, None), (137.4, None, None), (137.0, None, None), (136.9, None, None), (136.4, None, None), (133.8, None, None), (133.8, None, None), (132.8, None, None), (130.8, None, None), (130.4, None, None), (129.4, None, None), (129.0, None, None), (128.7, None, None), (128.5, None, None), (128... | 26 | 22 | 22 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)c2ccc(Br)cc2)c2ccccc2/C1=C\c1ccccc1 | 6 | 6 | [0.15133554 0.08676758 0.2703604 0.27109377] | [0.14802163 0.28476565 0.84836274 0.46992192] | 1H NMR | 400 MHz | CDCl3 | 8.09 (d, J = 8.4 Hz, 2H), 7.67 (d, J = 8.3 Hz, 2H), 7.55 (d, J = 7.2 Hz, 2H), 7.45-7.37 (m, 5H), 7.17 (t, J = 7.4 Hz, 1H), 7.05 (d, J = 7.4 Hz, 1H), 6.97 (t, J = 7.5 Hz, 1H), 5.37 (s, 1H), 5.09 (s, 1H), 2.09 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 8.09, 8.09), ('d', ['8.3Hz'], '2H', 7.67, 7.67), ('d', ['7.2Hz'], '2H', 7.55, 7.55), ('m', [], '5H', 7.45, 7.37), ('t', ['7.4Hz'], '1H', 7.17, 7.17), ('d', ['7.4Hz'], '1H', 7.05, 7.05), ('t', ['7.5Hz'], '1H', 6.97, 6.97), ('s', [], '1H', 5.37, 5.37), ('s', [], '1H', 5.09, 5.09), ('s', [], '3H', ... | 19 | 12 | 19 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)c2ccc(Br)cc2)c2ccccc2/C1=C\c1ccccc1 | 6 | 6 | [0.15133554 0.08676758 0.2703604 0.27109377] | [0.14802163 0.28476565 0.84836274 0.46992192] | 13C NMR | 100 MHz | CDCl3 | 163.3, 146.3, 137.2, 136.9, 136.8, 136.3, 134.0, 132.7, 132.1, 131.9, 130.9, 129.4, 129.2, 128.5, 128.3, 127.9, 127.9, 125.8, 123.5, 119.0, 117.7, 23.6 | null | [(163.3, None, None), (146.3, None, None), (137.2, None, None), (136.9, None, None), (136.8, None, None), (136.3, None, None), (134.0, None, None), (132.7, None, None), (132.1, None, None), (131.9, None, None), (130.9, None, None), (129.4, None, None), (129.2, None, None), (128.5, None, None), (128.3, None, None), (127... | 26 | 22 | 22 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)c2ccccc2Cl)c2ccccc2/C1=C\c1ccccc1 | 6 | 6 | [0.15078323 0.50585941 0.27063657 0.67070315] | [0.14802163 0.68281254 0.84836274 0.84453128] | 13C NMR | 100 MHz | CDCl3 | 162.8, 146.1, 137.1, 136.9, 136.4, 134.5, 133.9, 133.3, 132.7, 132.0, 131.4, 131.1, 129.4, 129.0, 128.5, 128.3, 128.0, 126.8, 125.8, 123.4, 119.0, 117.9, 23.7 | null | [(162.8, None, None), (146.1, None, None), (137.1, None, None), (136.9, None, None), (136.4, None, None), (134.5, None, None), (133.9, None, None), (133.3, None, None), (132.7, None, None), (132.0, None, None), (131.4, None, None), (131.1, None, None), (129.4, None, None), (129.0, None, None), (128.5, None, None), (128... | 26 | 24 | 23 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)c2cccc(Cl)c2)c2ccccc2/C1=C\c1ccccc1 | 7 | 7 | [0.15105939 0.08691407 0.28140679 0.25195314] | [0.14691699 0.26445314 0.84836274 0.45078127] | 1H NMR | 400 MHz | CDCl3 | 8.22 (s, 1H), 8.13 (d, J = 7.2 Hz, 1H), 7.64 (d, J = 7.1 Hz, 1H), 7.56 (d, J = 7.2 Hz, 2H), 7.50-7.38 (m, 6H), 7.19 (t, J = 7.4 Hz, 1H), 7.06 (d, J = 7.3 Hz, 1H), 6.98 (t, J = 7.5 Hz, 1H), 5.38 (s, 1H), 5.09 (s, 1H), 2.10 (s, 3H) | null | [('s', [], '1H', 8.22, 8.22), ('d', ['7.2Hz'], '1H', 8.13, 8.13), ('d', ['7.1Hz'], '1H', 7.64, 7.64), ('d', ['7.2Hz'], '2H', 7.56, 7.56), ('m', [], '6H', 7.5, 7.38), ('t', ['7.4Hz'], '1H', 7.19, 7.19), ('d', ['7.3Hz'], '1H', 7.06, 7.06), ('t', ['7.5Hz'], '1H', 6.98, 6.98), ('s', [], '1H', 5.38, 5.38), ('s', [], '1H', 5... | 19 | 14 | 19 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)c2cccc(Cl)c2)c2ccccc2/C1=C\c1ccccc1 | 7 | 7 | [0.15105939 0.08691407 0.28140679 0.25195314] | [0.14691699 0.26445314 0.84836274 0.45078127] | 13C NMR | 100 MHz | CDCl3 | 162.8, 146.2, 137.1, 136.9, 136.8, 136.3, 134.9, 134.1, 133.9, 132.7, 131.5, 131.0, 130.7, 130.4, 130.1, 129.4, 128.5, 128.3, 127.9, 125.8, 123.5, 119.1, 117.7, 23.6 | null | [(162.8, None, None), (146.2, None, None), (137.1, None, None), (136.9, None, None), (136.8, None, None), (136.3, None, None), (134.9, None, None), (134.1, None, None), (133.9, None, None), (132.7, None, None), (131.5, None, None), (131.0, None, None), (130.7, None, None), (130.4, None, None), (130.1, None, None), (129... | 26 | 24 | 24 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2/C1=C\c1ccccc1 | 7 | 7 | [0.15078323 0.48476564 0.27008423 0.66914067] | [0.14691699 0.68281254 0.84836274 0.86796878] | 1H NMR | 400 MHz | CDCl3 | 8.18 (d, J = 8.4 Hz, 2H), 7.56 (d, J = 7.3 Hz, 2H), 7.51 (d, J = 8.4 Hz, 2H), 7.46-7.39 (m, 5H), 7.19 (t, J = 7.4 Hz, 1H), 7.07 (d, J = 7.4 Hz, 1H), 6.99 (t, J = 7.5 Hz, 1H), 5.38 (s, 1H), 5.10 (s, 1H), 2.11 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 8.18, 8.18), ('d', ['7.3Hz'], '2H', 7.56, 7.56), ('d', ['8.4Hz'], '2H', 7.51, 7.51), ('m', [], '5H', 7.46, 7.39), ('t', ['7.4Hz'], '1H', 7.19, 7.19), ('d', ['7.4Hz'], '1H', 7.07, 7.07), ('t', ['7.5Hz'], '1H', 6.99, 6.99), ('s', [], '1H', 5.38, 5.38), ('s', [], '1H', 5.1, 5.1), ('s', [], '3H', 2.... | 19 | 12 | 19 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2/C1=C\c1ccccc1 | 7 | 7 | [0.15078323 0.48476564 0.27008423 0.66914067] | [0.14691699 0.68281254 0.84836274 0.86796878] | 13C NMR | 100 MHz | CDCl3 | 163.2, 146.4, 140.5, 137.2, 136.9, 136.9, 136.3, 134.0, 132.7, 131.8, 130.9, 129.4, 129.1, 128.5, 128.3, 127.9, 127.5, 125.8, 123.5, 119.0, 117.7, 23.6 | null | [(163.2, None, None), (146.4, None, None), (140.5, None, None), (137.2, None, None), (136.9, None, None), (136.9, None, None), (136.3, None, None), (134.0, None, None), (132.7, None, None), (131.8, None, None), (130.9, None, None), (129.4, None, None), (129.1, None, None), (128.5, None, None), (128.3, None, None), (127... | 26 | 22 | 22 |
10.1002_asia.201500236 | C=C(C)C(=O)OC1=C(C(=C)C)/C(=C/c2ccccc2)c2ccccc21 | 8 | 8 | [0.1516117 0.08691407 0.2703604 0.23281251] | [0.14691699 0.24570315 0.84946742 0.40703128] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 7.3 Hz, 2H), 7.44-7.37 (m, 4H), 7.33 (s, 1H), 7.18 (t, J = 7.5 Hz, 1H), 7.03 (d, J = 7.4 Hz, 1H), 6.95 (t, J = 7.6 Hz, 1H), 6.40 (s, 1H), 5.79 (s, 1H), 5.37 (s, 1H), 5.05 (s, 1H), 2.10 (s, 3H), 2.08 (s, 3H) | null | [('d', ['7.3Hz'], '2H', 7.53, 7.53), ('m', [], '4H', 7.44, 7.37), ('s', [], '1H', 7.33, 7.33), ('t', ['7.5Hz'], '1H', 7.18, 7.18), ('d', ['7.4Hz'], '1H', 7.03, 7.03), ('t', ['7.6Hz'], '1H', 6.95, 6.95), ('s', [], '1H', 6.4, 6.4), ('s', [], '1H', 5.79, 5.79), ('s', [], '1H', 5.37, 5.37), ('s', [], '1H', 5.05, 5.05), ('s... | 20 | 12 | 20 |
10.1002_asia.201500236 | C=C(C)C(=O)OC1=C(C(=C)C)/C(=C/c2ccccc2)c2ccccc21 | 8 | 8 | [0.1516117 0.08691407 0.2703604 0.23281251] | [0.14691699 0.24570315 0.84946742 0.40703128] | 13C NMR | 100 MHz | CDCl3 | 164.7, 146.6, 137.3, 137.0, 136.9, 136.4, 135.4, 133.6, 132.7, 130.6, 129.3, 128.5, 128.2, 127.8, 127.8, 125.7, 123.4, 118.8, 117.7, 23.5, 18.5 | null | [(164.7, None, None), (146.6, None, None), (137.3, None, None), (137.0, None, None), (136.9, None, None), (136.4, None, None), (135.4, None, None), (133.6, None, None), (132.7, None, None), (130.6, None, None), (129.3, None, None), (128.5, None, None), (128.2, None, None), (127.8, None, None), (127.8, None, None), (125... | 23 | 21 | 21 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)/C=C/c2ccccc2)c2ccccc2/C1=C\c1ccccc1 | 8 | 8 | [0.15105939 0.44140629 0.2703604 0.63515626] | [0.14802163 0.64765629 0.84836274 0.83359381] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 16.0 Hz, 1H), 7.59 (t, J = 3.4 Hz,2H), 7.54 (d, J = 7.4 Hz, 2H), 7.44-7.35 (m, 8H), 7.19 (t, J = 7 Hz, 1H), 7.09 (d, J = 7.4 Hz, 1H), 6.97 (t, J = 7.5 Hz, 1H), 6.70 (d, J = 16.0 Hz, 1H), 5.40 (s, 1H), 5.08 (s, 1H), 2.11 (s, 3H) | null | [('d', ['16.0Hz'], '1H', 7.92, 7.92), ('t', ['3.4Hz'], '2H', 7.59, 7.59), ('d', ['7.4Hz'], '2H', 7.54, 7.54), ('m', [], '8H', 7.44, 7.35), ('t', ['7Hz'], '1H', 7.19, 7.19), ('d', ['7.4Hz'], '1H', 7.09, 7.09), ('t', ['7.5Hz'], '1H', 6.97, 6.97), ('d', ['16.0Hz'], '1H', 6.7, 6.7), ('s', [], '1H', 5.4, 5.4), ('s', [], '1H... | 22 | 15 | 22 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)/C=C/c2ccccc2)c2ccccc2/C1=C\c1ccccc1 | 8 | 8 | [0.15105939 0.44140629 0.2703604 0.63515626] | [0.14802163 0.64765629 0.84836274 0.83359381] | 13C NMR | 100 MHz | CDCl3 | 164.4, 147.4, 146.5, 137.4, 137.0, 136.9, 136.5, 134.1, 133.8, 132.8, 131.0, 130.7, 129.4, 129.1, 128.5, 128.5, 128.3, 128.0 , 125.8, 123.4, 118.9, 117.9, 116.5, 23.7 | null | [(164.4, None, None), (147.4, None, None), (146.5, None, None), (137.4, None, None), (137.0, None, None), (136.9, None, None), (136.5, None, None), (134.1, None, None), (133.8, None, None), (132.8, None, None), (131.0, None, None), (130.7, None, None), (129.4, None, None), (129.1, None, None), (128.5, None, None), (128... | 28 | 24 | 24 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)c2ccc3ccccc3c2)c2ccccc2/C1=C\c1ccccc1 | 9 | 9 | [0.15105939 0.50468753 0.38634749 0.62031254] | [0.14802163 0.63203129 0.84946742 0.84140631] | 1H NMR | 400 MHz | CDCl3 | 8.84 (s, 1H), 8.23 (d, J = 8.5 Hz, 1H), 7.99 (d, J = 7.9 Hz, 1H), 7.94 (d, J = 8.6 Hz, 1H), 7.89 (d, J = 8.0 Hz, 1H), 7.63-7.54 (m, 4H), 7.47-7.37 (m, 5H), 7.20-7.12 (m, 2H), 6.98 (t, J = 7.4 Hz, 1H), 5.39 (s, 1H), 5.14 (s, 1H), 2.14 (s, 3H) | null | [('s', [], '1H', 8.84, 8.84), ('d', ['8.5Hz'], '1H', 8.23, 8.23), ('d', ['7.9Hz'], '1H', 7.99, 7.99), ('d', ['8.6Hz'], '1H', 7.94, 7.94), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('m', [], '4H', 7.63, 7.54), ('m', [], '5H', 7.47, 7.37), ('m', [], '2H', 7.2, 7.12), ('t', ['7.4Hz'], '1H', 6.98, 6.98), ('s', [], '1H', 5.39, 5.... | 22 | 17 | 22 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(=O)c2ccc3ccccc3c2)c2ccccc2/C1=C\c1ccccc1 | 9 | 9 | [0.15105939 0.50468753 0.38634749 0.62031254] | [0.14802163 0.63203129 0.84946742 0.84140631] | 13C NMR | 100 MHz | CDCl3 | 164.3, 146.7, 137.4, 137.0, 136.9, 136.5, 135.9, 133.9, 132.8, 132.6, 132.3, 130.9, 129.6, 129.4, 128.9, 128.6, 128.5, 128.3, 128.0, 127.9, 127.0, 126.2, 125.8, 125.6, 123.5, 119.1, 117.9, 23.7 | null | [(164.3, None, None), (146.7, None, None), (137.4, None, None), (137.0, None, None), (136.9, None, None), (136.5, None, None), (135.9, None, None), (133.9, None, None), (132.8, None, None), (132.6, None, None), (132.3, None, None), (130.9, None, None), (129.6, None, None), (129.4, None, None), (128.9, None, None), (128... | 30 | 28 | 28 |
10.1002_asia.201500236 | CC(=O)OC1=C(C2=CCCCC2)/C(=C/c2ccccc2)c2ccccc21 | 10 | 10 | [0.15105939 0.08696289 0.30570885 0.21972658] | [0.14691699 0.23164063 0.84836274 0.41601566] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 7.1 Hz, 2H), 7.43 (t, J = 7.2 Hz, 2H), 7.37 (d, J = 7.6 Hz, 2 H), 7.25 (s, 1H), 7.18 (t, J = 7.4 Hz, 1H), 7.01 (d, J = 7.4 Hz, 1H), 6.94 (t, J = 7.5 Hz, 1H), 5.77 (s, 1H), 2.36 (s, 3H), 2.27-2.21 (m, 4H), 1.76-1.69 (m, 4H) | null | [('d', ['7.1Hz'], '2H', 7.52, 7.52), ('t', ['7.2Hz'], '2H', 7.43, 7.43), ('d', ['7.6Hz'], '2H', 7.37, 7.37), ('s', [], '1H', 7.25, 7.25), ('t', ['7.4Hz'], '1H', 7.18, 7.18), ('d', ['7.4Hz'], '1H', 7.01, 7.01), ('t', ['7.5Hz'], '1H', 6.94, 6.94), ('s', [], '1H', 5.77, 5.77), ('s', [], '3H', 2.36, 2.36), ('m', [], '4H', ... | 22 | 14 | 22 |
10.1002_asia.201500236 | CC(=O)OC1=C(C2=CCCCC2)/C(=C/c2ccccc2)c2ccccc21 | 10 | 10 | [0.15105939 0.08696289 0.30570885 0.21972658] | [0.14691699 0.23164063 0.84836274 0.41601566] | 13C NMR | 100 MHz | CDCl3 | 168.5, 145.9, 137.5, 137.2, 137.1, 133.5, 132.5, 131.5, 130.4, 129.6, 129.3, 128.4, 128.1, 127.8, 125.4, 123.3, 117.3, 29.2, 25.6, 23.0, 22.1, 20.7 | null | [(168.5, None, None), (145.9, None, None), (137.5, None, None), (137.2, None, None), (137.1, None, None), (133.5, None, None), (132.5, None, None), (131.5, None, None), (130.4, None, None), (129.6, None, None), (129.3, None, None), (128.4, None, None), (128.1, None, None), (127.8, None, None), (125.4, None, None), (123... | 24 | 22 | 22 |
10.1002_asia.201500236 | C=C(CC)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccccc1 | 10 | 10 | [0.15133554 0.45156251 0.29438629 0.58437501] | [0.14691699 0.59609376 0.84836274 0.75703129] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 7.4 Hz, 2H), 7.44-7.37 (m, 4H), 7.25 (s, 1H), 7.20 (t, J = 7.1 Hz, 1H), 7.03 (d, J = 7.4 Hz, 1H), 6.97 (t, J = 7.6 Hz, 1H), 5.39 (s, 1H), 5.05 (s, 1H), 2.42-2.36 (m, 5H), 1.09 (t, J = 7.4 Hz, 3H) | null | [('d', ['7.4Hz'], '2H', 7.52, 7.52), ('m', [], '4H', 7.44, 7.37), ('s', [], '1H', 7.25, 7.25), ('t', ['7.1Hz'], '1H', 7.2, 7.2), ('d', ['7.4Hz'], '1H', 7.03, 7.03), ('t', ['7.6Hz'], '1H', 6.97, 6.97), ('s', [], '1H', 5.39, 5.39), ('s', [], '1H', 5.05, 5.05), ('m', [], '5H', 2.42, 2.36), ('t', ['7.4Hz'], '3H', 1.09, 1.0... | 20 | 12 | 20 |
10.1002_asia.201500236 | C=C(CC)C1=C(OC(C)=O)c2ccccc2/C1=C\c1ccccc1 | 10 | 10 | [0.15133554 0.45156251 0.29438629 0.58437501] | [0.14691699 0.59609376 0.84836274 0.75703129] | 13C NMR | 100 MHz | CDCl3 | 168.4, 146.4, 142.4, 137.4, 137.2, 136.9, 133.7, 132.6, 130.5, 129.3, 128.5, 128.2, 127.9, 125.6, 123.4, 117.6, 116.7, 30.1, 20.7, 12.7 | null | [(168.4, None, None), (146.4, None, None), (142.4, None, None), (137.4, None, None), (137.2, None, None), (136.9, None, None), (133.7, None, None), (132.6, None, None), (130.5, None, None), (129.3, None, None), (128.5, None, None), (128.2, None, None), (127.9, None, None), (125.6, None, None), (123.4, None, None), (117... | 22 | 20 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2cc(OC)ccc2/C1=C\c1ccccc1 | 11 | 11 | [0.15050707 0.08691407 0.31206053 0.21953126] | [0.14691699 0.23164063 0.84836274 0.39296876] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 7.1 Hz, 2H), 7.43 (t, J = 7.3 Hz, 2H), 7.36 (t, J = 7.2 Hz, 1H), 7.30 (s, 1H), 6.97-6.91 (m, 2H), 6.74-6.71 (m, 1H), 5.36 (s, 1H), 5.03 (s, 1H), 3.58 (s, 3H), 2.35 (s, 3H), 2.07 (s, 3H) | null | [('d', ['7.1Hz'], '2H', 7.52, 7.52), ('t', ['7.3Hz'], '2H', 7.43, 7.43), ('t', ['7.2Hz'], '1H', 7.36, 7.36), ('s', [], '1H', 7.3, 7.3), ('m', [], '2H', 6.97, 6.91), ('m', [], '1H', 6.74, 6.71), ('s', [], '1H', 5.36, 5.36), ('s', [], '1H', 5.03, 5.03), ('s', [], '3H', 3.58, 3.58), ('s', [], '3H', 2.35, 2.35), ('s', [], ... | 20 | 11 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2cc(OC)ccc2/C1=C\c1ccccc1 | 11 | 11 | [0.15050707 0.08691407 0.31206053 0.21953126] | [0.14691699 0.23164063 0.84836274 0.39296876] | 13C NMR | 100 MHz | CDCl3 | 168.2, 158.5, 146.4, 136.9, 136.9, 136.5, 134.4, 133.3, 130.4, 129.1, 128.8, 128.5, 128.2, 118.4, 118.1, 113.1, 110.3, 55.3, 23.5, 20.7 | null | [(168.2, None, None), (158.5, None, None), (146.4, None, None), (136.9, None, None), (136.9, None, None), (136.5, None, None), (134.4, None, None), (133.3, None, None), (130.4, None, None), (129.1, None, None), (128.8, None, None), (128.5, None, None), (128.2, None, None), (118.4, None, None), (118.1, None, None), (113... | 22 | 20 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2cc(C)ccc2/C1=C\c1ccccc1 | 11 | 11 | [0.15188787 0.42695313 0.30929893 0.56054691] | [0.14691699 0.57070314 0.84836274 0.73320315] | 1H NMR | 400 MHz | CDCl3 | 7.57 (d, J = 7.3 Hz, 2H), 7.48-7.41 (m, 3H), 7.34 (d, J = 7.8 Hz, 1H), 7.30 (s, 1H), 6.90 (s, 1H), 6.82 (d, J = 7.8 Hz, 1H), 5.42 (s, 1H), 5.08 (s, 1H), 2.42 (s, 3H), 2.37 (s, 3H), 2.12 (s, 3H) | null | [('d', ['7.3Hz'], '2H', 7.57, 7.57), ('m', [], '3H', 7.48, 7.41), ('d', ['7.8Hz'], '1H', 7.34, 7.34), ('s', [], '1H', 7.3, 7.3), ('s', [], '1H', 6.9, 6.9), ('d', ['7.8Hz'], '1H', 6.82, 6.82), ('s', [], '1H', 5.42, 5.42), ('s', [], '1H', 5.08, 5.08), ('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 2.37, 2.37), ('s', [], '3... | 20 | 11 | 20 |
10.1002_asia.201500236 | C=C(C)C1=C(OC(C)=O)c2cc(C)ccc2/C1=C\c1ccccc1 | 11 | 11 | [0.15188787 0.42695313 0.30929893 0.56054691] | [0.14691699 0.57070314 0.84836274 0.73320315] | 13C NMR | 100 MHz | CDCl3 | 168.4, 146.2, 138.0, 137.5, 137.0, 136.7, 136.5, 132.8, 130.9, 130.1, 129.4, 128.4, 128.1, 126.4, 123.2, 118.6, 118.3, 23.6, 21.6, 20.7 | null | [(168.4, None, None), (146.2, None, None), (138.0, None, None), (137.5, None, None), (137.0, None, None), (136.7, None, None), (136.5, None, None), (132.8, None, None), (130.9, None, None), (130.1, None, None), (129.4, None, None), (128.4, None, None), (128.1, None, None), (126.4, None, None), (123.2, None, None), (118... | 22 | 20 | 20 |
10.1002_asia.201500236 | O(c1ccc2c(c1)C(OC(C)=O)=C(C(=C)C)/C2=C/c1ccccc1)C(F)(F)F | 11 | 12 | [0.15354483 0.7683594 0.32697315 0.90000006] | [0.1474693 0.08828126 0.84836274 0.27382814] | 1H NMR | 400 MHz | CDCl3 | 7.49 (d, J = 7.2 Hz, 2H), 7.44 (d, J = 6.8 Hz, 2H), 7.41 (d, J = 5.1 Hz, 1H), 7.36 (t, J = 4.2 Hz, 2H), 6.88 (s, 1H), 6.81 (d, J = 9.2 Hz, 1H), 5.41 (s, 1H), 5.05 (s, 1H), 2.36 (s, 3H), 2.08 (s, 3H) | null | [('d', ['7.2Hz'], '2H', 7.49, 7.49), ('d', ['6.8Hz'], '2H', 7.44, 7.44), ('d', ['5.1Hz'], '1H', 7.41, 7.41), ('t', ['4.2Hz'], '2H', 7.36, 7.36), ('s', [], '1H', 6.88, 6.88), ('d', ['9.2Hz'], '1H', 6.81, 6.81), ('s', [], '1H', 5.41, 5.41), ('s', [], '1H', 5.05, 5.05), ('s', [], '3H', 2.36, 2.36), ('s', [], '3H', 2.08, 2... | 17 | 10 | 17 |
10.1002_asia.201500236 | O(c1ccc2c(c1)C(OC(C)=O)=C(C(=C)C)/C2=C/c1ccccc1)C(F)(F)F | 11 | 12 | [0.15354483 0.7683594 0.32697315 0.90000006] | [0.1474693 0.08828126 0.84836274 0.27382814] | 13C NMR | 100 MHz | CDCl3 | 168.1, 149.0, 145.1, 139.2, 136.4, 136.1, 135.7, 134.9, 132.7, 130.9, 129.3, 128.6, 128.6, 124.3, 120.5 (d, 1JCF = 257.0 Hz), 119.2, 117.8, 110.6, 23.4, 20.6 | null | [(168.1, None, None), (149.0, None, None), (145.1, None, None), (139.2, None, None), (136.4, None, None), (136.1, None, None), (135.7, None, None), (134.9, None, None), (132.7, None, None), (130.9, None, None), (129.3, None, None), (128.6, None, None), (128.6, None, None), (124.3, None, None), (120.5, 'd', 257.0), (119... | 22 | 20 | 20 |
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