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_c8ob00731d | CCOC(=O)/C=C(\C)c1ccccc1OC | 3 | 3 | [0.42362906 0.28125002 0.572203 0.34257815] | [0.11488246 0.36406253 0.88039733 0.61171876] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.24 (m, 1H), 7.14 (d, J = 7.5 Hz, 1H), 6.95-6.92 (m, 1H), 6.91-6.87 (m, 1H), 5.90 (q, J = 1.4 Hz, 1H), 4.20 (q, J = 7.1 Hz, 2H), 3.82 (s, 3H), 2.50 (d, J = 1.4 Hz, 3H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.32, 7.24), ('d', ['7.5Hz'], '1H', 7.14, 7.14), ('m', [], '1H', 6.95, 6.92), ('m', [], '1H', 6.91, 6.87), ('q', ['1.4Hz'], '1H', 5.9, 5.9), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('s', [], '3H', 3.82, 3.82), ('d', ['1.4Hz'], '3H', 2.5, 2.5), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 16 | 9 | 16 |
10.1039_c8ob00731d | CCOC(=O)/C=C(\C)c1ccccc1OC | 3 | 3 | [0.42362906 0.28125002 0.572203 0.34257815] | [0.11488246 0.36406253 0.88039733 0.61171876] | 13C NMR | 101 MHz | CDCl3 | 166.7, 156.5, 156.3, 133.1, 129.4, 128.8, 120.5, 119.3, 111.0, 59.7, 55.4, 19.8, 14.3 | null | [(166.7, None, None), (156.5, None, None), (156.3, None, None), (133.1, None, None), (129.4, None, None), (128.8, None, None), (120.5, None, None), (119.3, None, None), (111.0, None, None), (59.7, None, None), (55.4, None, None), (19.8, None, None), (14.3, None, None)] | 13 | 13 | 13 |
10.1039_c8ob00731d | N(C(=O)OC(C)(C)C)c1ccc(/C(C)=C/C(=O)OCC)cc1 | 3 | 3 | [0.39214686 0.6746094 0.60423754 0.74648439] | [0.11598709 0.76718756 0.88039733 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.30 (m, 4H), 6.69 (br s, 1H), 6.14-6.07 (m, 1H), 4.20 (q, J = 7.1 Hz, 2H), 2.54 (t, J = 1.0 Hz, 3H), 1.51 (s, 9H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('m', [], '4H', 7.47, 7.3), ('brs', [], '1H', 6.69, 6.69), ('m', [], '1H', 6.14, 6.07), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('t', ['1.0Hz'], '3H', 2.54, 2.54), ('s', [], '9H', 1.51, 1.51), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 23 | 8 | 23 |
10.1039_c8ob00731d | N(C(=O)OC(C)(C)C)c1ccc(/C(C)=C/C(=O)OCC)cc1 | 3 | 3 | [0.39214686 0.6746094 0.60423754 0.74648439] | [0.11598709 0.76718756 0.88039733 0.90000006] | 13C NMR | 101 MHz | CDCl3 | 167.0, 154.7, 152.5, 139.3, 136.4, 127.0, 118.1, 115.8, 80.8, 59.7, 28.3, 17.6, 14.3 | null | [(167.0, None, None), (154.7, None, None), (152.5, None, None), (139.3, None, None), (136.4, None, None), (127.0, None, None), (118.1, None, None), (115.8, None, None), (80.8, None, None), (59.7, None, None), (28.3, None, None), (17.6, None, None), (14.3, None, None)] | 17 | 13 | 13 |
10.1039_c8ob00731d | C(=O)(/C=C(\C)c1ccc(N(Cc2ccccc2)C(=O)OC(C)(C)C)cc1)OCC | 4 | 4 | [0.39214686 0.24335938 0.60423754 0.32226562] | [0.11543478 0.34355472 0.88039733 0.62968753] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.35 (m, 2H), 7.34-7.27 (m, 2H), 7.27-7.21 (m, 3H), 7.21-7.15 (m, 2H), 6.10 (q, J = 1.3 Hz, 1H), 4.85 (s, 2H), 4.20 (q, J = 7.1 Hz, 2H), 2.53 (d, J = 1.3 Hz, 3H), 1.43 (s, 9H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.43, 7.35), ('m', [], '2H', 7.34, 7.27), ('m', [], '3H', 7.27, 7.21), ('m', [], '2H', 7.21, 7.15), ('q', ['1.3Hz'], '1H', 6.1, 6.1), ('s', [], '2H', 4.85, 4.85), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('d', ['1.3Hz'], '3H', 2.53, 2.53), ('s', [], '9H', 1.43, 1.43), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 29 | 11 | 29 |
10.1039_c8ob00731d | C(=O)(/C=C(\C)c1ccc(N(Cc2ccccc2)C(=O)OC(C)(C)C)cc1)OCC | 4 | 4 | [0.39214686 0.24335938 0.60423754 0.32226562] | [0.11543478 0.34355472 0.88039733 0.62968753] | 13C NMR | 101 MHz | CDCl3 | 166.8, 154.6, 154.5, 143.6, 139.2, 138.5, 128.4, 127.2, 127.1, 126.6, 126.0, 116.8, 80.9, 59.8, 53.7, 28.2, 17.7, 14.3 | null | [(166.8, None, None), (154.6, None, None), (154.5, None, None), (143.6, None, None), (139.2, None, None), (138.5, None, None), (128.4, None, None), (127.2, None, None), (127.1, None, None), (126.6, None, None), (126.0, None, None), (116.8, None, None), (80.9, None, None), (59.8, None, None), (53.7, None, None), (28.2, ... | 24 | 18 | 18 |
10.1039_c8ob00731d | CCOC(=O)/C=C(\C)c1ccc(F)cc1 | 4 | 4 | [0.40982107 0.69218753 0.58656333 0.75156256] | [0.11488246 0.77343757 0.88039733 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.39 (m, 2H), 7.07-6.99 (m, 2H), 6.07 (q, J = 1.4 Hz, 1H), 4.20 (q, J = 7.1 Hz, 2H), 2.54 (d, J = 1.4 Hz, 3H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.47, 7.39), ('m', [], '2H', 7.07, 6.99), ('q', ['1.4Hz'], '1H', 6.07, 6.07), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('d', ['1.4Hz'], '3H', 2.54, 2.54), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 13 | 6 | 13 |
10.1039_c8ob00731d | CCOC(=O)/C=C(\C)c1ccc(F)cc1 | 4 | 4 | [0.40982107 0.69218753 0.58656333 0.75156256] | [0.11488246 0.77343757 0.88039733 0.90468751] | 13C NMR | 101 MHz | CDCl3 | 166.6, 163.2 (d, J = 248.9 Hz), 154.1, 138.2 (d, JC-F = 3.0 Hz), 128.1 (d, JC-F = 8.2 Hz), 117.1 (d, JC-F = 1.0 Hz), 115.4 (d, JC-F = 21.6 Hz), 59.8, 17.8, 14.3 | null | [(166.6, None, None), (163.2, 'd', 248.9), (154.1, None, None), (138.2, 'd', 3.0), (128.1, 'd', 8.2), (117.1, 'd', 1.0), (115.4, 'd', 21.6), (59.8, None, None), (17.8, None, None), (14.3, None, None)] | 12 | 10 | 10 |
10.1039_c8ob00731d | O(CC)C(=O)/C=C(\C)c1ccccc1Br | 5 | 5 | [0.42362906 0.2808594 0.57275534 0.34179691] | [0.11598709 0.36191408 0.88039733 0.61015628] | 1H NMR | 400 MHz | CDCl3 | 7.57-7.53 (m, 1H), 7.30-7.24 (m, 1H), 7.17-7.11 (m, 2H), 5.80 (q, J = 1.5 Hz, 1H), 4.22 (q, J = 7.1 Hz, 2H), 2.48 (d, J = 1.5 Hz, 3H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.57, 7.53), ('m', [], '1H', 7.3, 7.24), ('m', [], '2H', 7.17, 7.11), ('q', ['1.5Hz'], '1H', 5.8, 5.8), ('q', ['7.1Hz'], '2H', 4.22, 4.22), ('d', ['1.5Hz'], '3H', 2.48, 2.48), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 13 | 8 | 13 |
10.1039_c8ob00731d | O(CC)C(=O)/C=C(\C)c1ccccc1Br | 5 | 5 | [0.42362906 0.2808594 0.57275534 0.34179691] | [0.11598709 0.36191408 0.88039733 0.61015628] | 13C NMR | 101 MHz | CDCl3 | 166.3, 156.9, 144.7, 133.0, 129.1, 128.8, 127.3, 120.7, 120.5, 59.9, 20.3, 14.3 | null | [(166.3, None, None), (156.9, None, None), (144.7, None, None), (133.0, None, None), (129.1, None, None), (128.8, None, None), (127.3, None, None), (120.7, None, None), (120.5, None, None), (59.9, None, None), (20.3, None, None), (14.3, None, None)] | 12 | 12 | 12 |
10.1039_c8ob00731d | CCOC(=O)/C=C(\C)c1ccc(Br)cc1 | 5 | 5 | [0.40650716 0.67187507 0.58987721 0.73281251] | [0.11488246 0.75390632 0.88039733 0.88515626] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.45 (m, 2H), 7.36-7.29 (m, 2H), 6.12-6.07 (m, 1H), 4.21 (q, J = 7.2 Hz, 2H), 2.53 (s, 3H), 1.30 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.51, 7.45), ('m', [], '2H', 7.36, 7.29), ('m', [], '1H', 6.12, 6.07), ('q', ['7.2Hz'], '2H', 4.21, 4.21), ('s', [], '3H', 2.53, 2.53), ('t', ['7.2Hz'], '3H', 1.3, 1.3)] | 13 | 6 | 13 |
10.1039_c8ob00731d | CCOC(=O)/C=C(\C)c1ccc(Br)cc1 | 5 | 5 | [0.40650716 0.67187507 0.58987721 0.73281251] | [0.11488246 0.75390632 0.88039733 0.88515626] | 13C NMR | 101 MHz | CDCl3 | 166.5, 154.0, 141.0, 131.6, 127.9, 123.2, 117.6, 59.9, 17.7, 14.3 | null | [(166.5, None, None), (154.0, None, None), (141.0, None, None), (131.6, None, None), (127.9, None, None), (123.2, None, None), (117.6, None, None), (59.9, None, None), (17.7, None, None), (14.3, None, None)] | 12 | 10 | 10 |
10.1039_c8ob00731d | O(CC)C(=O)/C=C(\C)c1ccc(-c2ccccc2)cc1 | 6 | 6 | [0.39269917 0.20390626 0.6036852 0.28515627] | [0.11598709 0.30585938 0.88039733 0.55351565] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.54 (m, 6H), 7.51-7.43 (m, 2H), 7.41-7.34 (m, 1H), 6.23 (q, J = 1.3 Hz, 1H), 4.25 (q, J = 7.1 Hz, 2H), 2.64 (d, J = 1.3 Hz, 3H), 1.35 (t, J = 7.1 Hz, 3H) | null | [('m', [], '6H', 7.66, 7.54), ('m', [], '2H', 7.51, 7.43), ('m', [], '1H', 7.41, 7.34), ('q', ['1.3Hz'], '1H', 6.23, 6.23), ('q', ['7.1Hz'], '2H', 4.25, 4.25), ('d', ['1.3Hz'], '3H', 2.64, 2.64), ('t', ['7.1Hz'], '3H', 1.35, 1.35)] | 18 | 9 | 18 |
10.1039_c8ob00731d | O(CC)C(=O)/C=C(\C)c1ccc(-c2ccccc2)cc1 | 6 | 6 | [0.39269917 0.20390626 0.6036852 0.28515627] | [0.11598709 0.30585938 0.88039733 0.55351565] | 13C NMR | 101 MHz | CDCl3 | 166.9, 154.8, 141.8, 141.0, 140.3, 128.9, 127.6, 127.1, 127.0, 126.8, 117.0, 59.9, 17.8, 14.4 | null | [(166.9, None, None), (154.8, None, None), (141.8, None, None), (141.0, None, None), (140.3, None, None), (128.9, None, None), (127.6, None, None), (127.1, None, None), (127.0, None, None), (126.8, None, None), (117.0, None, None), (59.9, None, None), (17.8, None, None), (14.4, None, None)] | 18 | 14 | 14 |
10.1039_c8ob00731d | O(CC)C(=O)/C=C(\C)c1cccc2ccccc12 | 6 | 6 | [0.42362906 0.61601565 0.57275534 0.6972657 ] | [0.11598709 0.71796879 0.88094957 0.88984379] | 1H NMR | 400 MHz | CDCl3 | 7.96-7.85 (m, 2H), 7.81 (d, J = 8.3 Hz, 1H), 7.54-7.47 (m, 2H), 7.47-7.41 (m, 1H), 7.30 (d, J = 7.1 Hz, 1H), 6.02 (q, J = 1.4 Hz, 1H), 4.29 (q, J = 7.1 Hz, 2H), 2.65 (d, J = 1.4 Hz, 3H), 1.36 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.96, 7.85), ('d', ['8.3Hz'], '1H', 7.81, 7.81), ('m', [], '2H', 7.54, 7.47), ('m', [], '1H', 7.47, 7.41), ('d', ['7.1Hz'], '1H', 7.3, 7.3), ('q', ['1.4Hz'], '1H', 6.02, 6.02), ('q', ['7.1Hz'], '2H', 4.29, 4.29), ('d', ['1.4Hz'], '3H', 2.65, 2.65), ('t', ['7.1Hz'], '3H', 1.36, 1.36)] | 16 | 11 | 16 |
10.1039_c8ob00731d | O(CC)C(=O)/C=C(\C)c1cccc2ccccc12 | 6 | 6 | [0.42362906 0.61601565 0.57275534 0.6972657 ] | [0.11598709 0.71796879 0.88094957 0.88984379] | 13C NMR | 101 MHz | CDCl3 | 166.6, 157.0, 142.1, 133.7, 130.1, 128.5, 128.1, 126.3, 126.0, 125.3, 125.2, 124.2, 120.6, 59.9, 21.7, 14.4 | null | [(166.6, None, None), (157.0, None, None), (142.1, None, None), (133.7, None, None), (130.1, None, None), (128.5, None, None), (128.1, None, None), (126.3, None, None), (126.0, None, None), (125.3, None, None), (125.2, None, None), (124.2, None, None), (120.6, None, None), (59.9, None, None), (21.7, None, None), (14.4,... | 16 | 16 | 16 |
10.1039_c8ob00731d | CCOC(=O)/C=C(/c1ccccc1)C(C)C | 7 | 7 | [0.42362906 0.24082033 0.57275534 0.30371096] | [0.11377782 0.32500003 0.88039733 0.88281257] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.29 (m, 3H), 7.22-7.16 (m, 2H), 5.70 (s, 1H), 4.20 (q, J = 7.1 Hz, 2H), 4.11 (sept, J = 7.0 Hz, 1H), 1.30 (t, J = 7.1 Hz, 3H), 1.09 (d, J = 7.0 Hz, 6H) | null | [('m', [], '3H', 7.34, 7.29), ('m', [], '2H', 7.22, 7.16), ('s', [], '1H', 5.7, 5.7), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('hept', ['7.0Hz'], '1H', 4.11, 4.11), ('t', ['7.1Hz'], '3H', 1.3, 1.3), ('d', ['7.0Hz'], '6H', 1.09, 1.09)] | 18 | 8 | 18 |
10.1039_c8ob00731d | O(C)N(C)C(=O)/C=C(\C)c1ccccc1 | 8 | 8 | [0.42031514 0.47460941 0.5749646 0.5230469 ] | [0.11598709 0.54414067 0.88039733 0.71445318] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.44 (m, 2H), 7.39-7.30 (m, 3H), 6.56 (s, 1H), 3.68 (s, 3H), 3.25 (s, 3H), 2.52 (d, J = 1.3 Hz, 3H) | null | [('m', [], '2H', 7.49, 7.44), ('m', [], '3H', 7.39, 7.3), ('s', [], '1H', 6.56, 6.56), ('s', [], '3H', 3.68, 3.68), ('s', [], '3H', 3.25, 3.25), ('d', ['1.3Hz'], '3H', 2.52, 2.52)] | 15 | 7 | 15 |
10.1039_c8ob00731d | O(C)N(C)C(=O)/C=C(\C)c1ccccc1 | 8 | 8 | [0.42031514 0.47460941 0.5749646 0.5230469 ] | [0.11598709 0.54414067 0.88039733 0.71445318] | 13C NMR | 101 MHz | CDCl3 | 167.9, 152.2, 143.0, 128.5, 128.4, 126.3, 116.0, 61.5, 32.4, 18.0 | null | [(167.9, None, None), (152.2, None, None), (143.0, None, None), (128.5, None, None), (128.4, None, None), (126.3, None, None), (116.0, None, None), (61.5, None, None), (32.4, None, None), (18.0, None, None)] | 12 | 10 | 10 |
10.1039_c8ob00731d | CON(C)C(=O)/C=C(\C)c1ccccc1C | 8 | 8 | [0.42031514 0.77578126 0.5749646 0.82421882] | [0.11598709 0.84531256 0.88039733 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.24-7.14 (m, 3H), 7.14-7.06 (m, 1H), 6.21 (s, 1H), 3.66 (s, 3H), 3.25 (s, 3H), 2.42 (d, J = 1.6 Hz, 3H), 2.31 (s, 3H) | null | [('m', [], '3H', 7.24, 7.14), ('m', [], '1H', 7.14, 7.06), ('s', [], '1H', 6.21, 6.21), ('s', [], '3H', 3.66, 3.66), ('s', [], '3H', 3.25, 3.25), ('d', ['1.6Hz'], '3H', 2.42, 2.42), ('s', [], '3H', 2.31, 2.31)] | 17 | 9 | 17 |
10.1039_c8ob00731d | CON(C)C(=O)/C=C(\C)c1ccccc1C | 8 | 8 | [0.42031514 0.77578126 0.5749646 0.82421882] | [0.11598709 0.84531256 0.88039733 0.90000006] | 13C NMR | 101 MHz | CDCl3 | 167.7, 154.9, 144.6, 134.0, 130.3, 127.4, 127.3, 125.7, 117.8, 61.5, 32.2, 20.6, 19.7 | null | [(167.7, None, None), (154.9, None, None), (144.6, None, None), (134.0, None, None), (130.3, None, None), (127.4, None, None), (127.3, None, None), (125.7, None, None), (117.8, None, None), (61.5, None, None), (32.2, None, None), (20.6, None, None), (19.7, None, None)] | 13 | 13 | 13 |
10.1039_c8ob00731d | CON(C)C(=O)/C=C(\C)c1cccc(C)c1 | 9 | 9 | [0.42086746 0.2417969 0.57551694 0.30507814] | [0.11543478 0.32539063 0.87984499 0.4949219 ] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.22 (m, 3H), 7.18-7.11 (m, 1H), 6.55 (s, 1H), 3.70 (s, 3H), 3.26 (s, 3H), 2.52 (d, J = 1.4 Hz, 3H), 2.37 (s, 3H) | null | [('m', [], '3H', 7.31, 7.22), ('m', [], '1H', 7.18, 7.11), ('s', [], '1H', 6.55, 6.55), ('s', [], '3H', 3.7, 3.7), ('s', [], '3H', 3.26, 3.26), ('d', ['1.4Hz'], '3H', 2.52, 2.52), ('s', [], '3H', 2.37, 2.37)] | 17 | 9 | 17 |
10.1039_c8ob00731d | CON(C)C(=O)/C=C(\C)c1cccc(C)c1 | 9 | 9 | [0.42086746 0.2417969 0.57551694 0.30507814] | [0.11543478 0.32539063 0.87984499 0.4949219 ] | 13C NMR | 101 MHz | CDCl3 | 168.0, 152.4, 143.0, 138.0, 129.3, 128.3, 127.0, 123.4, 115.8, 61.5, 32.4, 21.5, 18.1 | null | [(168.0, None, None), (152.4, None, None), (143.0, None, None), (138.0, None, None), (129.3, None, None), (128.3, None, None), (127.0, None, None), (123.4, None, None), (115.8, None, None), (61.5, None, None), (32.4, None, None), (21.5, None, None), (18.1, None, None)] | 13 | 13 | 13 |
10.1039_c8ob00731d | CON(C)C(=O)C=C(C)c1ccc(C)cc1 | 9 | 9 | [0.39877468 0.55781254 0.59650509 0.61328125] | [0.11488246 0.63437506 0.87929265 0.80468757] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.33 (m, 2H), 7.14 (d, J = 8.0 Hz, 2H), 6.56 (s, 1H), 3.66 (s, 3H), 3.23 (s, 3H), 2.51 (s, 3H), 2.33 (s, 3H) | null | [('m', [], '2H', 7.4, 7.33), ('d', ['8.0Hz'], '2H', 7.14, 7.14), ('s', [], '1H', 6.56, 6.56), ('s', [], '3H', 3.66, 3.66), ('s', [], '3H', 3.23, 3.23), ('s', [], '3H', 2.51, 2.51), ('s', [], '3H', 2.33, 2.33)] | 17 | 7 | 17 |
10.1039_c8ob00731d | CON(C)C(=O)C=C(C)c1ccc(C)cc1 | 9 | 9 | [0.39877468 0.55781254 0.59650509 0.61328125] | [0.11488246 0.63437506 0.87929265 0.80468757] | 13C NMR | 101 MHz | CDCl3 | 168.0, 152.1, 140.0, 138.5, 129.1, 126.1, 115.2, 61.5, 32.3, 21.1, 17.8 | null | [(168.0, None, None), (152.1, None, None), (140.0, None, None), (138.5, None, None), (129.1, None, None), (126.1, None, None), (115.2, None, None), (61.5, None, None), (32.3, None, None), (21.1, None, None), (17.8, None, None)] | 13 | 11 | 11 |
10.1039_c8ob00731d | O(C)c1ccccc1/C(C)=C/C(=O)N(C)OC | 10 | 10 | [0.42141977 0.08701172 0.57275534 0.13896485] | [0.11598709 0.16015625 0.88039733 0.36835938] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.20 (m, 1H), 7.15 (d, J = 7.5 Hz, 1H), 6.99-6.80 (m, 2H), 6.32 (s, 1H), 3.79 (s, 3H), 3.66 (s, 3H), 3.23 (s, 3H), 2.44 (d, J = 1.5 Hz, 3H) | null | [('m', [], '1H', 7.33, 7.2), ('d', ['7.5Hz'], '1H', 7.15, 7.15), ('m', [], '2H', 6.99, 6.8), ('s', [], '1H', 6.32, 6.32), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.66, 3.66), ('s', [], '3H', 3.23, 3.23), ('d', ['1.5Hz'], '3H', 2.44, 2.44)] | 17 | 9 | 17 |
10.1039_c8ob00731d | O(C)c1ccccc1/C(C)=C/C(=O)N(C)OC | 10 | 10 | [0.42141977 0.08701172 0.57275534 0.13896485] | [0.11598709 0.16015625 0.88039733 0.36835938] | 13C NMR | 101 MHz | CDCl3 | 167.9, 156.5, 152.8, 133.7, 129.1, 128.9, 120.5, 117.9, 111.1, 61.4, 55.4, 32.3, 19.7 | null | [(167.9, None, None), (156.5, None, None), (152.8, None, None), (133.7, None, None), (129.1, None, None), (128.9, None, None), (120.5, None, None), (117.9, None, None), (111.1, None, None), (61.4, None, None), (55.4, None, None), (32.3, None, None), (19.7, None, None)] | 13 | 13 | 13 |
10.1039_c8ob00731d | N(C(=O)OC(C)(C)C)c1ccc(/C(C)=C/C(=O)N(C)OC)cc1 | 10 | 10 | [0.39546077 0.46953128 0.59926669 0.53046879] | [0.11598709 0.55117189 0.87929265 0.7605469 ] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.32 (m, 4H), 7.03 (br s, 1H), 6.52 (s, 1H), 3.66 (s, 3H), 3.22 (s, 3H), 2.47 (d, J = 1.4 Hz, 3H), 1.48 (s, 9H) | null | [('m', [], '4H', 7.44, 7.32), ('brs', [], '1H', 7.03, 7.03), ('s', [], '1H', 6.52, 6.52), ('s', [], '3H', 3.66, 3.66), ('s', [], '3H', 3.22, 3.22), ('d', ['1.4Hz'], '3H', 2.47, 2.47), ('s', [], '9H', 1.48, 1.48)] | 24 | 8 | 24 |
10.1039_c8ob00731d | N(C(=O)OC(C)(C)C)c1ccc(/C(C)=C/C(=O)N(C)OC)cc1 | 10 | 10 | [0.39546077 0.46953128 0.59926669 0.53046879] | [0.11598709 0.55117189 0.87929265 0.7605469 ] | 13C NMR | 101 MHz | CDCl3 | 168.1, 152.7, 151.6, 139.2, 137.0, 126.9, 118.3, 114.6, 80.5, 61.5, 32.4, 28.3, 17.7 | null | [(168.1, None, None), (152.7, None, None), (151.6, None, None), (139.2, None, None), (137.0, None, None), (126.9, None, None), (118.3, None, None), (114.6, None, None), (80.5, None, None), (61.5, None, None), (32.4, None, None), (28.3, None, None), (17.7, None, None)] | 17 | 13 | 13 |
10.1039_c8ob00731d | N(C)(OC)C(=O)/C=C(\C)c1ccc(N(Cc2ccccc2)C(=O)OC(C)(C)C)cc1 | 11 | 11 | [0.3938038 0.08691407 0.60202828 0.15371095] | [0.11598709 0.17460939 0.88039733 0.41992191] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.34 (m, 2H), 7.34-7.14 (m, 7H), 6.53 (s, 1H), 4.85 (s, 2H), 3.68 (s, 3H), 3.24 (s, 3H), 2.48 (d, J = 1.3 Hz, 3H), 1.43 (s, 9H) | null | [('m', [], '2H', 7.43, 7.34), ('m', [], '7H', 7.34, 7.14), ('s', [], '1H', 6.53, 6.53), ('s', [], '2H', 4.85, 4.85), ('s', [], '3H', 3.68, 3.68), ('s', [], '3H', 3.24, 3.24), ('d', ['1.3Hz'], '3H', 2.48, 2.48), ('s', [], '9H', 1.43, 1.43)] | 30 | 11 | 30 |
10.1039_c8ob00731d | N(C)(OC)C(=O)/C=C(\C)c1ccc(N(Cc2ccccc2)C(=O)OC(C)(C)C)cc1 | 11 | 11 | [0.3938038 0.08691407 0.60202828 0.15371095] | [0.11598709 0.17460939 0.88039733 0.41992191] | 13C NMR | 101 MHz | CDCl3 | 167.9, 154.6, 151.4, 143.2, 140.0, 138.6, 128.4, 127.1, 127.1, 126.5, 125.9, 115.7, 80.8, 61.5, 53.8, 32.4, 28.3, 17.8 | null | [(167.9, None, None), (154.6, None, None), (151.4, None, None), (143.2, None, None), (140.0, None, None), (138.6, None, None), (128.4, None, None), (127.1, None, None), (127.1, None, None), (126.5, None, None), (125.9, None, None), (115.7, None, None), (80.8, None, None), (61.5, None, None), (53.8, None, None), (32.4, ... | 24 | 18 | 18 |
10.1039_c8ob00731d | CON(C)C(=O)/C=C(\C)c1ccc(F)cc1 | 11 | 11 | [0.39601308 0.48515628 0.59926669 0.54453127] | [0.11488246 0.56718753 0.88094957 0.77500006] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.39 (m, 2H), 7.07-6.99 (m, 2H), 6.51 (s, 1H), 3.69 (s, 3H), 3.24 (s, 3H), 2.48 (d, J = 1.3 Hz, 3H) | null | [('m', [], '2H', 7.46, 7.39), ('m', [], '2H', 7.07, 6.99), ('s', [], '1H', 6.51, 6.51), ('s', [], '3H', 3.69, 3.69), ('s', [], '3H', 3.24, 3.24), ('d', ['1.3Hz'], '3H', 2.48, 2.48)] | 14 | 6 | 14 |
10.1039_c8ob00731d | CON(C)C(=O)/C=C(\C)c1ccc(F)cc1 | 11 | 11 | [0.39601308 0.48515628 0.59926669 0.54453127] | [0.11488246 0.56718753 0.88094957 0.77500006] | 13C NMR | 101 MHz | CDCl3 | 167.8, 162.9 (d, JC-F = 248.1 Hz), 151.0, 138.9 (d, JC-F = 2.6 Hz), 128.0 (d, JC-F = 8.1 Hz), 115.9, 115.3 (d, JC-F = 21.5 Hz), 61.5, 32.3, 18.0 | null | [(167.8, None, None), (162.9, 'd', 248.1), (151.0, None, None), (138.9, 'd', 2.6), (128.0, 'd', 8.1), (115.9, None, None), (115.3, 'd', 21.5), (61.5, None, None), (32.3, None, None), (18.0, None, None)] | 12 | 10 | 10 |
10.1039_c8ob00731d | O(C)N(C)C(=O)/C=C(\C)c1ccccc1Br | 11 | 12 | [0.40761179 0.83671878 0.58601099 0.89765629] | [0.11543478 0.08769531 0.87984499 0.29414063] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.54 (m, 1H), 7.31-7.25 (m, 1H), 7.20-7.11 (m, 2H), 6.23 (s, 1H), 3.71-3.65 (m, 3H), 3.28-3.22 (m, 3H), 2.42 (d, J = 1.6 Hz, 3H) | null | [('m', [], '1H', 7.58, 7.54), ('m', [], '1H', 7.31, 7.25), ('m', [], '2H', 7.2, 7.11), ('s', [], '1H', 6.23, 6.23), ('m', [], '3H', 3.71, 3.65), ('m', [], '3H', 3.28, 3.22), ('d', ['1.6Hz'], '3H', 2.42, 2.42)] | 14 | 8 | 14 |
10.1039_c8ob00731d | O(C)N(C)C(=O)/C=C(\C)c1ccccc1Br | 11 | 12 | [0.40761179 0.83671878 0.58601099 0.89765629] | [0.11543478 0.08769531 0.87984499 0.29414063] | 13C NMR | 101 MHz | CDCl3 | 167.2, 153.4, 145.2, 132.9, 129.0, 128.9, 127.4, 120.9, 119.1, 61.8, 32.2, 20.1 | null | [(167.2, None, None), (153.4, None, None), (145.2, None, None), (132.9, None, None), (129.0, None, None), (128.9, None, None), (127.4, None, None), (120.9, None, None), (119.1, None, None), (61.8, None, None), (32.2, None, None), (20.1, None, None)] | 12 | 12 | 12 |
10.1039_c8ob00731d | O(C)N(C)C(=O)/C=C(\C)c1ccc(Br)cc1 | 12 | 12 | [0.40650716 0.3589844 0.58877259 0.41054689] | [0.11543478 0.43125002 0.88039733 0.60156254] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.45 (m, 2H), 7.35-7.30 (m, 2H), 6.53 (s, 1H), 3.69 (s, 3H), 3.25 (s, 3H), 2.48 (d, J = 1.4 Hz, 3H) | null | [('m', [], '2H', 7.5, 7.45), ('m', [], '2H', 7.35, 7.3), ('s', [], '1H', 6.53, 6.53), ('s', [], '3H', 3.69, 3.69), ('s', [], '3H', 3.25, 3.25), ('d', ['1.4Hz'], '3H', 2.48, 2.48)] | 14 | 6 | 14 |
10.1039_c8ob00731d | O(C)N(C)C(=O)/C=C(\C)c1ccc(Br)cc1 | 12 | 12 | [0.40650716 0.3589844 0.58877259 0.41054689] | [0.11543478 0.43125002 0.88039733 0.60156254] | 13C NMR | 101 MHz | CDCl3 | 167.6, 150.8, 141.8, 131.6, 127.9, 122.7, 116.5, 61.6, 32.3, 17.8 | null | [(167.6, None, None), (150.8, None, None), (141.8, None, None), (131.6, None, None), (127.9, None, None), (122.7, None, None), (116.5, None, None), (61.6, None, None), (32.3, None, None), (17.8, None, None)] | 12 | 10 | 10 |
10.1039_c8ob00731d | O(C)N(C)C(=O)/C=C(\C)c1ccc(-c2ccccc2)cc1 | 12 | 12 | [0.37723421 0.66367193 0.6169409 0.7441407 ] | [0.11488246 0.76523443 0.88039733 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 7.64-7.55 (m, 6H), 7.48-7.43 (m, 2H), 7.39-7.34 (m, 1H), 6.65 (s, 1H), 3.73 (s, 3H), 3.29 (s, 3H), 2.58 (d, J = 1.3 Hz, 3H) | null | [('m', [], '6H', 7.64, 7.55), ('m', [], '2H', 7.48, 7.43), ('m', [], '1H', 7.39, 7.34), ('s', [], '1H', 6.65, 6.65), ('s', [], '3H', 3.73, 3.73), ('s', [], '3H', 3.29, 3.29), ('d', ['1.3Hz'], '3H', 2.58, 2.58)] | 19 | 9 | 19 |
10.1039_c8ob00731d | O(C)N(C)C(=O)/C=C(\C)c1ccc(-c2ccccc2)cc1 | 12 | 12 | [0.37723421 0.66367193 0.6169409 0.7441407 ] | [0.11488246 0.76523443 0.88039733 0.89687501] | 13C NMR | 101 MHz | CDCl3 | 168.0, 151.7, 141.8, 141.5, 140.4, 128.8, 127.5, 127.1, 127.0, 126.7, 115.9, 61.6, 32.4, 17.9 | null | [(168.0, None, None), (151.7, None, None), (141.8, None, None), (141.5, None, None), (140.4, None, None), (128.8, None, None), (127.5, None, None), (127.1, None, None), (127.0, None, None), (126.7, None, None), (115.9, None, None), (61.6, None, None), (32.4, None, None), (17.9, None, None)] | 18 | 14 | 14 |
10.1039_c8ob00731d | CON(C)C(=O)/C=C(\C)c1cccc2ccccc12 | 13 | 13 | [0.42197211 0.20351564 0.57551694 0.2730469 ] | [0.11543478 0.29453127 0.88039733 0.50312504] | 1H NMR | 400 MHz | CDCl3 | 7.99-7.94 (m, 1H), 7.90-7.84 (m, 1H), 7.81 (d, J = 8.3 Hz, 1H), 7.52-7.43 (m, 3H), 7.34-7.30 (m, 1H), 6.42 (s, 1H), 3.67 (s, 3H), 3.30 (s, 3H), 2.61 (d, J = 1.5 Hz, 3H) | null | [('m', [], '1H', 7.99, 7.94), ('m', [], '1H', 7.9, 7.84), ('d', ['8.3Hz'], '1H', 7.81, 7.81), ('m', [], '3H', 7.52, 7.43), ('m', [], '1H', 7.34, 7.3), ('s', [], '1H', 6.42, 6.42), ('s', [], '3H', 3.67, 3.67), ('s', [], '3H', 3.3, 3.3), ('d', ['1.5Hz'], '3H', 2.61, 2.61)] | 17 | 11 | 17 |
10.1039_c8ob00731d | CON(C)C(=O)/C=C(\C)c1cccc2ccccc12 | 13 | 13 | [0.42197211 0.20351564 0.57551694 0.2730469 ] | [0.11543478 0.29453127 0.88039733 0.50312504] | 13C NMR | 101 MHz | CDCl3 | 167.7, 153.7, 142.8, 133.8, 130.4, 128.5, 127.9, 126.2, 125.9, 125.4, 125.3, 124.3, 119.2, 61.6, 32.3, 21.5 | null | [(167.7, None, None), (153.7, None, None), (142.8, None, None), (133.8, None, None), (130.4, None, None), (128.5, None, None), (127.9, None, None), (126.2, None, None), (125.9, None, None), (125.4, None, None), (125.3, None, None), (124.3, None, None), (119.2, None, None), (61.6, None, None), (32.3, None, None), (21.5,... | 16 | 16 | 16 |
10.1039_c8ob00731d | O(C)N(C)C(=O)/C=C(/c1ccccc1)C(C)C | 13 | 13 | [0.42307674 0.56328128 0.57165071 0.61640629] | [0.11488246 0.63750003 0.88039733 0.80781254] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.24 (m, 3H), 7.24-7.15 (m, 2H), 6.08 (s, 1H), 4.02-3.81 (m, 1H), 3.64 (s, 3H), 3.22 (s, 3H), 1.07 (d, J = 7.1 Hz, 6H) | null | [('m', [], '3H', 7.35, 7.24), ('m', [], '2H', 7.24, 7.15), ('s', [], '1H', 6.08, 6.08), ('m', [], '1H', 4.02, 3.81), ('s', [], '3H', 3.64, 3.64), ('s', [], '3H', 3.22, 3.22), ('d', ['7.1Hz'], '6H', 1.07, 1.07)] | 19 | 8 | 19 |
10.1039_c8ob00731d | O(C)N(C)C(=O)/C=C(/c1ccccc1)C(C)C | 13 | 13 | [0.42307674 0.56328128 0.57165071 0.61640629] | [0.11488246 0.63750003 0.88039733 0.80781254] | 13C NMR | 101 MHz | CDCl3 | 167.5, 162.8, 141.4, 127.9, 127.7, 127.3, 117.6, 61.4, 32.3, 30.0, 21.5 | null | [(167.5, None, None), (162.8, None, None), (141.4, None, None), (127.9, None, None), (127.7, None, None), (127.3, None, None), (117.6, None, None), (61.4, None, None), (32.3, None, None), (30.0, None, None), (21.5, None, None)] | 14 | 11 | 11 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccccc1 | 14 | 14 | [0.43357079 0.3203125 0.56281358 0.37539064] | [0.11543478 0.39687501 0.88039733 0.56718753] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.45 (m, 2H), 7.40-7.34 (m, 3H), 6.50 (q, J = 1.3 Hz, 1H), 2.53 (d, J = 1.3 Hz, 3H), 2.28 (s, 3H) | null | [('m', [], '2H', 7.5, 7.45), ('m', [], '3H', 7.4, 7.34), ('q', ['1.3Hz'], '1H', 6.5, 6.5), ('d', ['1.3Hz'], '3H', 2.53, 2.53), ('s', [], '3H', 2.28, 2.28)] | 12 | 6 | 12 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccccc1 | 14 | 14 | [0.43357079 0.3203125 0.56281358 0.37539064] | [0.11543478 0.39687501 0.88039733 0.56718753] | 13C NMR | 101 MHz | CDCl3 | 198.8, 153.8, 142.5, 129.1, 128.5, 126.4, 124.5, 32.2, 18.3 | null | [(198.8, None, None), (153.8, None, None), (142.5, None, None), (129.1, None, None), (128.5, None, None), (126.4, None, None), (124.5, None, None), (32.2, None, None), (18.3, None, None)] | 11 | 9 | 9 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1cccc(C)c1 | 15 | 15 | [0.44130329 0.12558594 0.55508113 0.18945314] | [0.11543478 0.20976564 0.87929265 0.41640626] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.23 (m, 3H), 7.20-7.15 (m, 1H), 6.52-6.47 (m, 1H), 2.53 (d, J = 1.4 Hz, 3H), 2.38 (s, 3H), 2.28 (s, 3H) | null | [('m', [], '3H', 7.3, 7.23), ('m', [], '1H', 7.2, 7.15), ('m', [], '1H', 6.52, 6.47), ('d', ['1.4Hz'], '3H', 2.53, 2.53), ('s', [], '3H', 2.38, 2.38), ('s', [], '3H', 2.28, 2.28)] | 14 | 8 | 14 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1cccc(C)c1 | 15 | 15 | [0.44130329 0.12558594 0.55508113 0.18945314] | [0.11543478 0.20976564 0.87929265 0.41640626] | 13C NMR | 101 MHz | CDCl3 | 198.8, 154.0, 142.5, 138.1, 129.8, 128.4, 127.1, 124.3, 123.6, 32.2, 21.4, 18.3 | null | [(198.8, None, None), (154.0, None, None), (142.5, None, None), (138.1, None, None), (129.8, None, None), (128.4, None, None), (127.1, None, None), (124.3, None, None), (123.6, None, None), (32.2, None, None), (21.4, None, None), (18.3, None, None)] | 12 | 12 | 12 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccc(C)cc1 | 15 | 15 | [0.43357079 0.48046879 0.56115661 0.52890627] | [0.11543478 0.55000004 0.88039733 0.72031256] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.36 (m, 2H), 7.19-7.14 (m, 2H), 6.50 (q, J = 1.4 Hz, 1H), 2.52 (d, J = 1.4 Hz, 3H), 2.35 (s, 3H), 2.26 (s, 3H) | null | [('m', [], '2H', 7.4, 7.36), ('m', [], '2H', 7.19, 7.14), ('q', ['1.4Hz'], '1H', 6.5, 6.5), ('d', ['1.4Hz'], '3H', 2.52, 2.52), ('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 2.26, 2.26)] | 14 | 6 | 14 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccc(C)cc1 | 15 | 15 | [0.43357079 0.48046879 0.56115661 0.52890627] | [0.11543478 0.55000004 0.88039733 0.72031256] | 13C NMR | 101 MHz | CDCl3 | 198.7, 153.7, 139.5, 139.2, 129.2, 126.4, 123.7, 32.1, 21.2, 18.1 | null | [(198.7, None, None), (153.7, None, None), (139.5, None, None), (139.2, None, None), (129.2, None, None), (126.4, None, None), (123.7, None, None), (32.1, None, None), (21.2, None, None), (18.1, None, None)] | 12 | 10 | 10 |
10.1039_c8ob00731d | O(C)c1ccccc1/C(C)=C/C(C)=O | 15 | 16 | [0.43357079 0.78281256 0.56226124 0.84375007] | [0.11543478 0.0875 0.87984499 0.29609376] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.25 (m, 1H), 7.14-7.11 (m, 1H), 6.95-6.92 (m, 1H), 6.92-6.87 (m, 1H), 6.27 (q, J = 1.5 Hz, 1H), 3.81 (s, 3H), 2.45 (d, J = 1.5 Hz, 3H), 2.24 (s, 3H) | null | [('m', [], '1H', 7.31, 7.25), ('m', [], '1H', 7.14, 7.11), ('m', [], '1H', 6.95, 6.92), ('m', [], '1H', 6.92, 6.87), ('q', ['1.5Hz'], '1H', 6.27, 6.27), ('s', [], '3H', 3.81, 3.81), ('d', ['1.5Hz'], '3H', 2.45, 2.45), ('s', [], '3H', 2.24, 2.24)] | 14 | 8 | 14 |
10.1039_c8ob00731d | O(C)c1ccccc1/C(C)=C/C(C)=O | 15 | 16 | [0.43357079 0.78281256 0.56226124 0.84375007] | [0.11543478 0.0875 0.87984499 0.29609376] | 13C NMR | 101 MHz | CDCl3 | 198.8, 156.5, 154.9, 133.2, 129.5, 128.7, 126.6, 120.5, 111.1, 55.4, 32.0, 20.3 | null | [(198.8, None, None), (156.5, None, None), (154.9, None, None), (133.2, None, None), (129.5, None, None), (128.7, None, None), (126.6, None, None), (120.5, None, None), (111.1, None, None), (55.4, None, None), (32.0, None, None), (20.3, None, None)] | 12 | 12 | 12 |
10.1039_c8ob00731d | N(C(=O)OC(C)(C)C)c1ccc(/C(C)=C/C(C)=O)cc1 | 16 | 16 | [0.41644892 0.35937504 0.5799355 0.41953127] | [0.11543478 0.44101565 0.87984499 0.64960942] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.36 (m, 4H), 6.94 (br s, 1H), 6.48 (d, J = 1.4 Hz, 1H), 2.49 (d, J = 1.4 Hz, 3H), 2.26 (s, 3H), 1.50 (s, 9H) | null | [('m', [], '4H', 7.45, 7.36), ('brs', [], '1H', 6.94, 6.94), ('d', ['1.4Hz'], '1H', 6.48, 6.48), ('d', ['1.4Hz'], '3H', 2.49, 2.49), ('s', [], '3H', 2.26, 2.26), ('s', [], '9H', 1.5, 1.5)] | 21 | 7 | 21 |
10.1039_c8ob00731d | N(C(=O)OC(C)(C)C)c1ccc(/C(C)=C/C(C)=O)cc1 | 16 | 16 | [0.41644892 0.35937504 0.5799355 0.41953127] | [0.11543478 0.44101565 0.87984499 0.64960942] | 13C NMR | 101 MHz | CDCl3 | 198.9, 153.2, 152.6, 139.7, 136.4, 127.2, 123.1, 118.2, 80.7, 32.2, 28.3, 18.0 | null | [(198.9, None, None), (153.2, None, None), (152.6, None, None), (139.7, None, None), (136.4, None, None), (127.2, None, None), (123.1, None, None), (118.2, None, None), (80.7, None, None), (32.2, None, None), (28.3, None, None), (18.0, None, None)] | 16 | 12 | 12 |
10.1039_c8ob00731d | N(Cc1ccccc1)(C(=O)OC(C)(C)C)c1ccc(/C(C)=C/C(C)=O)cc1 | 16 | 16 | [0.41644892 0.71093757 0.58048779 0.77812503] | [0.11543478 0.79921876 0.88094957 0.89296876] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.35 (m, 2H), 7.34-7.15 (m, 7H), 6.47 (s, 1H), 4.85 (s, 2H), 2.49 (d, J = 1.3 Hz, 3H), 2.26 (s, 3H), 1.43 (s, 9H) | null | [('m', [], '2H', 7.45, 7.35), ('m', [], '7H', 7.34, 7.15), ('s', [], '1H', 6.47, 6.47), ('s', [], '2H', 4.85, 4.85), ('d', ['1.3Hz'], '3H', 2.49, 2.49), ('s', [], '3H', 2.26, 2.26), ('s', [], '9H', 1.43, 1.43)] | 27 | 10 | 27 |
10.1039_c8ob00731d | N(Cc1ccccc1)(C(=O)OC(C)(C)C)c1ccc(/C(C)=C/C(C)=O)cc1 | 16 | 16 | [0.41644892 0.71093757 0.58048779 0.77812503] | [0.11543478 0.79921876 0.88094957 0.89296876] | 13C NMR | 101 MHz | CDCl3 | 198.7, 154.5, 152.9, 143.7, 139.4, 138.5, 128.4, 127.1, 127.1, 126.8, 126.0, 124.1, 80.9, 53.7, 32.2, 28.3, 18.1 | null | [(198.7, None, None), (154.5, None, None), (152.9, None, None), (143.7, None, None), (139.4, None, None), (138.5, None, None), (128.4, None, None), (127.1, None, None), (127.1, None, None), (126.8, None, None), (126.0, None, None), (124.1, None, None), (80.9, None, None), (53.7, None, None), (32.2, None, None), (28.3, ... | 23 | 17 | 17 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccc(F)cc1 | 17 | 17 | [0.43357079 0.2419922 0.56281358 0.29394533] | [0.11543478 0.31484376 0.88039733 0.56250004] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.42 (m, 2H), 7.08-7.01 (m, 2H), 6.45 (q, J = 1.3 Hz, 1H), 2.49 (d, J = 1.3 Hz, 3H), 2.27 (s, 3H) | null | [('m', [], '2H', 7.48, 7.42), ('m', [], '2H', 7.08, 7.01), ('q', ['1.3Hz'], '1H', 6.45, 6.45), ('d', ['1.3Hz'], '3H', 2.49, 2.49), ('s', [], '3H', 2.27, 2.27)] | 11 | 5 | 11 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccc(F)cc1 | 17 | 17 | [0.43357079 0.2419922 0.56281358 0.29394533] | [0.11543478 0.31484376 0.88039733 0.56250004] | 13C NMR | 101 MHz | CDCl3 | 198.6 , 163.3 (d, J = 249.1 Hz), 152.5 , 138.5 (d, J = 3.3 Hz), 128.3 (d, J = 8.4 Hz), 124.4 (d, J = 1.1 Hz), 115.5 (d, J = 21.6 Hz), 32.2 , 18.3 | null | [(198.6, None, None), (163.3, 'd', 249.1), (152.5, None, None), (138.5, 'd', 3.3), (128.3, 'd', 8.4), (124.4, 'd', 1.1), (115.5, 'd', 21.6), (32.2, None, None), (18.3, None, None)] | 11 | 9 | 9 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccccc1Br | 17 | 17 | [0.44296026 0.58515629 0.55231953 0.63828131] | [0.11488246 0.65859376 0.88039733 0.86640629] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.54 (m, 1H), 7.31-7.25 (m, 1H), 7.18-7.11 (m, 2H), 6.16 (q, J = 1.5 Hz, 1H), 2.42 (d, J = 1.5 Hz, 3H), 2.26 (s, 3H) | null | [('m', [], '1H', 7.58, 7.54), ('m', [], '1H', 7.31, 7.25), ('m', [], '2H', 7.18, 7.11), ('q', ['1.5Hz'], '1H', 6.16, 6.16), ('d', ['1.5Hz'], '3H', 2.42, 2.42), ('s', [], '3H', 2.26, 2.26)] | 11 | 7 | 11 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccccc1Br | 17 | 17 | [0.44296026 0.58515629 0.55231953 0.63828131] | [0.11488246 0.65859376 0.88039733 0.86640629] | 13C NMR | 101 MHz | CDCl3 | 198.7, 154.9, 144.8, 133.0, 129.1, 128.8, 127.5, 127.3, 120.7, 32.0, 20.7 | null | [(198.7, None, None), (154.9, None, None), (144.8, None, None), (133.0, None, None), (129.1, None, None), (128.8, None, None), (127.5, None, None), (127.3, None, None), (120.7, None, None), (32.0, None, None), (20.7, None, None)] | 11 | 11 | 11 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccc(Br)cc1 | 18 | 18 | [0.43080919 0.08676758 0.56667981 0.13828125] | [0.11543478 0.15947267 0.88039733 0.36796878] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.46 (m, 2H), 7.35-7.31 (m, 2H), 6.47 (q, J = 1.3 Hz, 1H), 2.48 (d, J = 1.3 Hz, 3H), 2.27 (s, 3H) | null | [('m', [], '2H', 7.51, 7.46), ('m', [], '2H', 7.35, 7.31), ('q', ['1.3Hz'], '1H', 6.47, 6.47), ('d', ['1.3Hz'], '3H', 2.48, 2.48), ('s', [], '3H', 2.27, 2.27)] | 11 | 5 | 11 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccc(Br)cc1 | 18 | 18 | [0.43080919 0.08676758 0.56667981 0.13828125] | [0.11543478 0.15947267 0.88039733 0.36796878] | 13C NMR | 101 MHz | CDCl3 | 198.6, 152.3, 141.3, 131.7, 128.0, 124.7, 123.3, 32.2, 18.1 | null | [(198.6, None, None), (152.3, None, None), (141.3, None, None), (131.7, None, None), (128.0, None, None), (124.7, None, None), (123.3, None, None), (32.2, None, None), (18.1, None, None)] | 11 | 9 | 9 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccc(-c2ccccc2)cc1 | 18 | 18 | [0.41479195 0.43046878 0.58104013 0.50078128] | [0.11598709 0.52109377 0.88039733 0.73046882] | 1H NMR | 400 MHz | CDCl3 | 7.65-7.56 (m, 6H), 7.49-7.43 (m, 2H), 7.41-7.36 (m, 1H), 6.59 (q, J = 1.4 Hz, 1H), 2.60 (d, J = 1.4 Hz, 3H), 2.32 (s, 3H) | null | [('m', [], '6H', 7.65, 7.56), ('m', [], '2H', 7.49, 7.43), ('m', [], '1H', 7.41, 7.36), ('q', ['1.4Hz'], '1H', 6.59, 6.59), ('d', ['1.4Hz'], '3H', 2.6, 2.6), ('s', [], '3H', 2.32, 2.32)] | 16 | 8 | 16 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1ccc(-c2ccccc2)cc1 | 18 | 18 | [0.41479195 0.43046878 0.58104013 0.50078128] | [0.11598709 0.52109377 0.88039733 0.73046882] | 13C NMR | 101 MHz | CDCl3 | 198.7, 153.2, 142.0, 141.2, 140.2, 128.9, 127.7, 127.2, 127.0, 127.0, 124.3, 32.3, 18.2 | null | [(198.7, None, None), (153.2, None, None), (142.0, None, None), (141.2, None, None), (140.2, None, None), (128.9, None, None), (127.7, None, None), (127.2, None, None), (127.0, None, None), (127.0, None, None), (124.3, None, None), (32.3, None, None), (18.2, None, None)] | 17 | 13 | 13 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1cccc2ccccc12 | 18 | 19 | [0.44130329 0.79218754 0.55452879 0.86250004] | [0.11488246 0.0875 0.87929265 0.2964844 ] | 1H NMR | 400 MHz | CDCl3 | 7.93-7.85 (m, 2H), 7.81 (d, J = 8.3 Hz, 1H), 7.53-7.48 (m, 2H), 7.48-7.42 (m, 1H), 7.29 (d, J = 7.1 Hz, 1H), 6.38 (q, J = 1.4 Hz, 1H), 2.63 (d, J = 1.4 Hz, 3H), 2.30 (s, 3H) | null | [('m', [], '2H', 7.93, 7.85), ('d', ['8.3Hz'], '1H', 7.81, 7.81), ('m', [], '2H', 7.53, 7.48), ('m', [], '1H', 7.48, 7.42), ('d', ['7.1Hz'], '1H', 7.29, 7.29), ('q', ['1.4Hz'], '1H', 6.38, 6.38), ('d', ['1.4Hz'], '3H', 2.63, 2.63), ('s', [], '3H', 2.3, 2.3)] | 14 | 10 | 14 |
10.1039_c8ob00731d | CC(=O)/C=C(\C)c1cccc2ccccc12 | 18 | 19 | [0.44130329 0.79218754 0.55452879 0.86250004] | [0.11488246 0.0875 0.87929265 0.2964844 ] | 13C NMR | 101 MHz | CDCl3 | 198.8, 155.3, 142.3, 133.8, 130.1, 128.5, 128.2, 127.8, 126.3, 126.0, 125.3, 125.2, 124.2, 32.1, 22.1 | null | [(198.8, None, None), (155.3, None, None), (142.3, None, None), (133.8, None, None), (130.1, None, None), (128.5, None, None), (128.2, None, None), (127.8, None, None), (126.3, None, None), (126.0, None, None), (125.3, None, None), (125.2, None, None), (124.2, None, None), (32.1, None, None), (22.1, None, None)] | 15 | 15 | 15 |
10.1039_c8ob00731d | CC(=O)/C=C(/c1ccccc1)C(C)C | 19 | 19 | [0.43357079 0.35703127 0.56281358 0.42031251] | [0.11543478 0.44179689 0.88039733 0.6121094 ] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.27 (m, 3H), 7.24-7.15 (m, 2H), 6.06 (s, 1H), 4.03 (sept, J = 7.0 Hz, 1H), 2.23 (s, 3H), 1.06 (d, J = 7.0 Hz, 6H) | null | [('m', [], '3H', 7.36, 7.27), ('m', [], '2H', 7.24, 7.15), ('s', [], '1H', 6.06, 6.06), ('hept', ['7.0Hz'], '1H', 4.03, 4.03), ('s', [], '3H', 2.23, 2.23), ('d', ['7.0Hz'], '6H', 1.06, 1.06)] | 16 | 7 | 16 |
10.1039_c8ob00731d | CC(=O)/C=C(/c1ccccc1)C(C)C | 19 | 19 | [0.43357079 0.35703127 0.56281358 0.42031251] | [0.11543478 0.44179689 0.88039733 0.6121094 ] | 13C NMR | 101 MHz | CDCl3 | 198.7, 165.4, 140.9, 127.8, 127.6, 127.6, 126.0, 32.2, 29.5, 21.3 | null | [(198.7, None, None), (165.4, None, None), (140.9, None, None), (127.8, None, None), (127.6, None, None), (127.6, None, None), (126.0, None, None), (32.2, None, None), (29.5, None, None), (21.3, None, None)] | 13 | 10 | 10 |
10.1039_c8ob00731d | CC(=C[C@H](C)O)c1ccccc1C | 21 | 21 | [0.4330185 0.08701172 0.56226124 0.1428711 ] | [0.11433013 0.16328126 0.87984499 0.52851567] | 1H NMR | 400 MHz | CDCl3 | 7.21-7.12 (m, 3H), 7.12-7.06 (m, 1H), 5.38 (dq, J = 8.5, 1.6 Hz, 1H), 4.75 (dq, J = 8.5, 6.3 Hz, 1H), 2.30 (s, 3H), 2.00 (d, J = 1.6 Hz, 3H), 1.36 (d, J = 6.3 Hz, 3H) | null | [('m', [], '3H', 7.21, 7.12), ('m', [], '1H', 7.12, 7.06), ('dq', ['8.5Hz', '1.6Hz'], '1H', 5.38, 5.38), ('dq', ['8.5Hz', '6.3Hz'], '1H', 4.75, 4.75), ('s', [], '3H', 2.3, 2.3), ('d', ['1.6Hz'], '3H', 2.0, 2.0), ('d', ['6.3Hz'], '3H', 1.36, 1.36)] | 16 | 10 | 15 |
10.1039_c8ob00731d | CC(=C[C@H](C)O)c1ccccc1C | 21 | 21 | [0.4330185 0.08701172 0.56226124 0.1428711 ] | [0.11433013 0.16328126 0.87984499 0.52851567] | 13C NMR | 101 MHz | CDCl3 | 144.6, 137.6, 134.5, 133.6, 130.1, 128.0, 126.8, 125.6, 64.9, 23.5, 19.7, 18.3 | null | [(144.6, None, None), (137.6, None, None), (134.5, None, None), (133.6, None, None), (130.1, None, None), (128.0, None, None), (126.8, None, None), (125.6, None, None), (64.9, None, None), (23.5, None, None), (19.7, None, None), (18.3, None, None)] | 12 | 12 | 12 |
10.1039_c8ob00731d | C(=O)(Nc1ccc(/C(C)=C/[C@@H](C)O)cc1)OC(C)(C)C | 22 | 22 | [0.41700123 0.28046876 0.57938316 0.34140627] | [0.11488246 0.36113284 0.88039733 0.76718756] | 1H NMR | 400 MHz | CDCl3 | 7.30 (s, 4H), 6.69 (br s, 1H), 5.75 (dq, J = 8.3, 1.4 Hz, 1H), 4.72 (dq, J = 8.3, 6.3 Hz, 1H), 2.04 (d, J = 1.4 Hz, 3H), 1.90 (br s, 1H), 1.51 (s, 9H), 1.32 (d, J = 6.3 Hz, 3H) | null | [('s', [], '4H', 7.3, 7.3), ('brs', [], '1H', 6.69, 6.69), ('dq', ['8.3Hz', '1.4Hz'], '1H', 5.75, 5.75), ('dq', ['8.3Hz', '6.3Hz'], '1H', 4.72, 4.72), ('d', ['1.4Hz'], '3H', 2.04, 2.04), ('brs', [], '1H', 1.9, 1.9), ('s', [], '9H', 1.51, 1.51), ('d', ['6.3Hz'], '3H', 1.32, 1.32)] | 23 | 9 | 23 |
10.1039_c8ob00731d | C(=O)(Nc1ccc(/C(C)=C/[C@@H](C)O)cc1)OC(C)(C)C | 22 | 22 | [0.41700123 0.28046876 0.57938316 0.34140627] | [0.11488246 0.36113284 0.88039733 0.76718756] | 13C NMR | 101 MHz | CDCl3 | 152.8, 137.5, 137.5, 135.4, 130.9, 126.3, 118.3, 80.5, 65.2, 28.3, 23.6, 15.9 | null | [(152.8, None, None), (137.5, None, None), (137.5, None, None), (135.4, None, None), (130.9, None, None), (126.3, None, None), (118.3, None, None), (80.5, None, None), (65.2, None, None), (28.3, None, None), (23.6, None, None), (15.9, None, None)] | 16 | 12 | 12 |
10.1039_c8ob00731d | C/C(=C\[C@H](C)O)c1ccccc1Br | 22 | 23 | [0.44296026 0.82656251 0.55287182 0.87968753] | [0.11488246 0.0881836 0.88039733 0.41328126] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.51 (m, 1H), 7.28-7.22 (m, 1H), 7.18-7.13 (m, 1H), 7.13-7.07 (m, 1H), 5.41 (dq, J = 8.5, 1.5 Hz, 1H), 4.73 (dq, J = 8.5, 6.3 Hz, 1H), 2.02 (d, J = 1.5 Hz, 3H), 1.61 (br s, 1H), 1.34 (d, J = 6.3 Hz, 3H) | null | [('m', [], '1H', 7.55, 7.51), ('m', [], '1H', 7.28, 7.22), ('m', [], '1H', 7.18, 7.13), ('m', [], '1H', 7.13, 7.07), ('dq', ['8.5Hz', '1.5Hz'], '1H', 5.41, 5.41), ('dq', ['8.5Hz', '6.3Hz'], '1H', 4.73, 4.73), ('d', ['1.5Hz'], '3H', 2.02, 2.02), ('brs', [], '1H', 1.61, 1.61), ('d', ['6.3Hz'], '3H', 1.34, 1.34)] | 13 | 9 | 13 |
10.1039_c8ob00731d | C/C(=C\[C@H](C)O)c1ccccc1Br | 22 | 23 | [0.44296026 0.82656251 0.55287182 0.87968753] | [0.11488246 0.0881836 0.88039733 0.41328126] | 13C NMR | 101 MHz | CDCl3 | 145.3, 137.6, 134.6, 132.7, 129.7, 128.3, 127.3, 122.0, 64.9, 23.2, 17.9 | null | [(145.3, None, None), (137.6, None, None), (134.6, None, None), (132.7, None, None), (129.7, None, None), (128.3, None, None), (127.3, None, None), (122.0, None, None), (64.9, None, None), (23.2, None, None), (17.9, None, None)] | 11 | 11 | 11 |
10.1039_c8ob00731d | C/C(=C\[C@H](C)O)c1cccc2ccccc12 | 23 | 23 | [0.44296026 0.47500001 0.55397645 0.54531251] | [0.11433013 0.56562504 0.88039733 0.89218756] | 1H NMR | 400 MHz | CDCl3 | 8.05-7.94 (m, 1H), 7.93-7.84 (m, 1H), 7.78 (d, J = 8.2 Hz, 1H), 7.55-7.40 (m, 3H), 7.30 (d, J = 7.1 Hz, 1H), 5.62 (dq, J = 8.4, 1.6 Hz, 1H), 4.89 (dq, J = 8.5, 6.3 Hz, 1H), 2.20 (d, J = 1.6 Hz, 3H), 1.45 (d, J = 6.3 Hz, 3H) | null | [('m', [], '1H', 8.05, 7.94), ('m', [], '1H', 7.93, 7.84), ('d', ['8.2Hz'], '1H', 7.78, 7.78), ('m', [], '3H', 7.55, 7.4), ('d', ['7.1Hz'], '1H', 7.3, 7.3), ('dq', ['8.4Hz', '1.6Hz'], '1H', 5.62, 5.62), ('dq', ['8.5Hz', '6.3Hz'], '1H', 4.89, 4.89), ('d', ['1.6Hz'], '3H', 2.2, 2.2), ('d', ['6.3Hz'], '3H', 1.45, 1.45)] | 16 | 12 | 15 |
10.1039_c8ob00731d | C/C(=C\[C@H](C)O)c1cccc2ccccc12 | 23 | 23 | [0.44296026 0.47500001 0.55397645 0.54531251] | [0.11433013 0.56562504 0.88039733 0.89218756] | 13C NMR | 101 MHz | CDCl3 | 142.8, 136.7, 134.8, 133.8, 130.9, 128.4, 127.2, 125.8, 125.6, 125.5, 125.4, 124.8, 65.1, 23.7, 19.3 | null | [(142.8, None, None), (136.7, None, None), (134.8, None, None), (133.8, None, None), (130.9, None, None), (128.4, None, None), (127.2, None, None), (125.8, None, None), (125.6, None, None), (125.5, None, None), (125.4, None, None), (124.8, None, None), (65.1, None, None), (23.7, None, None), (19.3, None, None)] | 15 | 15 | 15 |
10.1039_c8ob00731d | C(#CC(O)CCCC)[Si](C)(C)C | 24 | 24 | [0.25931401 0.81250007 0.42887611 0.86250004] | [0.11488246 0.27363282 0.88039733 0.76875004] | 1H NMR | 400 MHz | CDCl3 | 4.33 (td, J = 6.6, 5.4 Hz, 1H), 1.97 (br s, 1H), 1.76-1.59 (m, 2H), 1.53-1.21 (m, 4H), 0.90 (t, J = 7.1 Hz, 3H), 0.15 (s, 9H) | null | [('td', ['6.6Hz', '5.4Hz'], '1H', 4.33, 4.33), ('brs', [], '1H', 1.97, 1.97), ('m', [], '2H', 1.76, 1.59), ('m', [], '4H', 1.53, 1.21), ('t', ['7.1Hz'], '3H', 0.9, 0.9), ('s', [], '9H', 0.15, 0.15)] | 20 | 7 | 20 |
10.1039_c8ob00731d | C(#CC(O)CCCC)[Si](C)(C)C | 24 | 24 | [0.25931401 0.81250007 0.42887611 0.86250004] | [0.11488246 0.27363282 0.88039733 0.76875004] | 13C NMR | 101 MHz | CDCl3 | 107.0, 89.2, 62.8, 37.4, 27.3, 22.3, 13.9 | null | [(107.0, None, None), (89.2, None, None), (62.8, None, None), (37.4, None, None), (27.3, None, None), (22.3, None, None), (13.9, None, None)] | 10 | 8 | 7 |
10.1039_c8ob00731d | C#C[C@H](O)CCCC | 26 | 26 | [0.43246616 0.12207032 0.56170895 0.16289064] | [0.11488246 0.18750002 0.88039733 0.51367191] | 1H NMR | 400 MHz | CDCl3 | 4.32 (tdd, J = 6.7, 5.3, 2.1 Hz, 1H), 2.59 (br s, 1H), 2.42 (d, J = 2.1 Hz, 1H), 1.76-1.59 (m, 2H), 1.48-1.25 (m, 4H), 0.88 (t, J = 7.2 Hz, 3H) | null | [('tdd', ['6.7Hz', '5.3Hz', '2.1Hz'], '1H', 4.32, 4.32), ('brs', [], '1H', 2.59, 2.59), ('d', ['2.1Hz'], '1H', 2.42, 2.42), ('m', [], '2H', 1.76, 1.59), ('m', [], '4H', 1.48, 1.25), ('t', ['7.2Hz'], '3H', 0.88, 0.88)] | 12 | 7 | 12 |
10.1039_c8ob00731d | C#C[C@H](O)CCCC | 26 | 26 | [0.43246616 0.12207032 0.56170895 0.16289064] | [0.11488246 0.18750002 0.88039733 0.51367191] | 13C NMR | 101 MHz | CDCl3 | 85.1, 72.7, 62.1, 37.3, 27.1, 22.3, 13.9 | null | [(85.1, None, None), (72.7, None, None), (62.1, None, None), (37.3, None, None), (27.1, None, None), (22.3, None, None), (13.9, None, None)] | 7 | 7 | 7 |
10.1039_c8ob00731d | C#C[C@H](CCCC)OC(C)=O | 26 | 26 | [0.43136153 0.57187502 0.56170895 0.63906251] | [0.11377782 0.66328129 0.88150191 0.78359376] | 1H NMR | 400 MHz | CDCl3 | 5.34 (td, J = 6.7, 2.2 Hz, 1H), 2.43 (d, J = 2.2 Hz, 1H), 2.08 (s, 3H), 1.86-1.70 (m, 2H), 1.49-1.27 (m, 4H), 0.91 (t, J = 7.1 Hz, 3H) | null | [('td', ['6.7Hz', '2.2Hz'], '1H', 5.34, 5.34), ('d', ['2.2Hz'], '1H', 2.43, 2.43), ('s', [], '3H', 2.08, 2.08), ('m', [], '2H', 1.86, 1.7), ('m', [], '4H', 1.49, 1.27), ('t', ['7.1Hz'], '3H', 0.91, 0.91)] | 14 | 7 | 14 |
10.1039_c8ob00731d | C#C[C@H](CCCC)OC(C)=O | 26 | 26 | [0.43136153 0.57187502 0.56170895 0.63906251] | [0.11377782 0.66328129 0.88150191 0.78359376] | 13C NMR | 101 MHz | CDCl3 | 169.8, 81.3, 73.3, 63.8, 34.3, 27.0, 22.2, 20.9, 13.8 | null | [(169.8, None, None), (81.3, None, None), (73.3, None, None), (63.8, None, None), (34.3, None, None), (27.0, None, None), (22.2, None, None), (20.9, None, None), (13.8, None, None)] | 9 | 9 | 9 |
10.1039_c8ob00731d | CCC#C[C@H](O)CCCC | 28 | 28 | [0.42528602 0.26015626 0.56999374 0.30156251] | [0.11488246 0.32578127 0.87929265 0.47890626] | 1H NMR | 400 MHz | CDCl3 | 4.46-4.17 (m, 1H), 2.21 (qd, J = 7.5, 2.0 Hz, 2H), 1.76-1.56 (m, 3H), 1.49-1.23 (m, 4H), 1.13 (t, J = 7.5 Hz, 3H), 0.91 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 4.46, 4.17), ('qd', ['7.5Hz', '2.0Hz'], '2H', 2.21, 2.21), ('m', [], '3H', 1.76, 1.56), ('m', [], '4H', 1.49, 1.23), ('t', ['7.5Hz'], '3H', 1.13, 1.13), ('t', ['7.1Hz'], '3H', 0.91, 0.91)] | 16 | 8 | 16 |
10.1039_c8ob00731d | CCC#C[C@H](O)CCCC | 28 | 28 | [0.42528602 0.26015626 0.56999374 0.30156251] | [0.11488246 0.32578127 0.87929265 0.47890626] | 13C NMR | 101 MHz | CDCl3 | 86.6, 80.8, 62.6, 37.8, 27.3, 22.3, 13.9, 13.8, 12.3 | null | [(86.6, None, None), (80.8, None, None), (62.6, None, None), (37.8, None, None), (27.3, None, None), (22.3, None, None), (13.9, None, None), (13.8, None, None), (12.3, None, None)] | 9 | 9 | 9 |
10.1039_c8ob00731d | CCCCCCC#C[C@H](O)CCCC | 28 | 28 | [0.37226336 0.53476565 0.62356872 0.58320317] | [0.11543478 0.60703127 0.87984499 0.75937506] | 1H NMR | 400 MHz | CDCl3 | 4.31 (tt, J = 6.6, 2.0 Hz, 1H), 2.17 (td, J = 7.1, 2.0 Hz, 2H), 2.03 (br s, 1H), 1.73-1.55 (m, 2H), 1.54-1.17 (m, 12H), 0.99-0.76 (m, 6H) | null | [('tt', ['6.6Hz', '2.0Hz'], '1H', 4.31, 4.31), ('td', ['7.1Hz', '2.0Hz'], '2H', 2.17, 2.17), ('brs', [], '1H', 2.03, 2.03), ('m', [], '2H', 1.73, 1.55), ('m', [], '12H', 1.54, 1.17), ('m', [], '6H', 0.99, 0.76)] | 24 | 12 | 24 |
10.1039_c8ob00731d | CCCCCCC#C[C@H](O)CCCC | 28 | 28 | [0.37226336 0.53476565 0.62356872 0.58320317] | [0.11543478 0.60703127 0.87984499 0.75937506] | 13C NMR | 101 MHz | CDCl3 | 85.3, 81.4, 62.6, 37.9, 31.3, 28.6, 28.5, 27.4, 22.5, 22.4, 18.6, 13.9 | null | [(85.3, None, None), (81.4, None, None), (62.6, None, None), (37.9, None, None), (31.3, None, None), (28.6, None, None), (28.5, None, None), (27.4, None, None), (22.5, None, None), (22.4, None, None), (18.6, None, None), (13.9, None, None)] | 13 | 13 | 12 |
10.1039_c7cc09488d | Cc1ccc(S(=O)(=O)N=C2N(C)c3ccccc3C23OCCN3c2ccc(C)cc2)cc1 | 20 | 20 | [0.14995474 0.57109378 0.32918243 0.65546879] | [0.14802163 0.66093753 0.85057205 0.82500003] | 13C NMR | 100 MHz | CDCl3 | 165.6, 143.3, 141.9, 140.7, 140.6, 131.0, 130.0, 128.8, 128.6, 127.4, 126.2, 124.7, 124.1, 113.2, 109.9, 95.9, 65.7, 48.3, 31.0, 21.4, 20.3 | null | [(165.6, None, None), (143.3, None, None), (141.9, None, None), (140.7, None, None), (140.6, None, None), (131.0, None, None), (130.0, None, None), (128.8, None, None), (128.6, None, None), (127.4, None, None), (126.2, None, None), (124.7, None, None), (124.1, None, None), (113.2, None, None), (109.9, None, None), (95.... | 25 | 21 | 21 |
10.1039_c7cc09488d | Cc1ccc(S(=O)(=O)N=C2N(C)c3ccccc3C23OC(C)(C)CN3c2ccc(C)cc2)cc1 | 21 | 21 | [0.14857395 0.08969727 0.32918243 0.17363282] | [0.14802163 0.17929688 0.85057205 0.32578127] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.37 (m, 4H), 7.20-7.11 (m, 3H), 7.00 (d, J = 7.9 Hz, 1H), 6.89 (d, J = 8.4 Hz, 2H), 6.18 (d, J = 8.5 Hz, 2H), 3.70 (s, 3H), 3.62 (d, J = 7.8 Hz, 1H), 3.54 (d, J = 7.8 Hz, 1H), 2.39 (s, 3H), 2.20 (s, 3H), 1.53 (s, 3H), 1.38 (s, 3H) | null | [('m', [], '4H', 7.52, 7.37), ('m', [], '3H', 7.2, 7.11), ('d', ['7.9Hz'], '1H', 7.0, 7.0), ('d', ['8.4Hz'], '2H', 6.89, 6.89), ('d', ['8.5Hz'], '2H', 6.18, 6.18), ('s', [], '3H', 3.7, 3.7), ('d', ['7.8Hz'], '1H', 3.62, 3.62), ('d', ['7.8Hz'], '1H', 3.54, 3.54), ('s', [], '3H', 2.39, 2.39), ('s', [], '3H', 2.2, 2.2), (... | 29 | 13 | 29 |
10.1039_c7cc09488d | Cc1ccc(S(=O)(=O)N=C2N(C)c3ccccc3C23OC(C)(C)CN3c2ccc(C)cc2)cc1 | 21 | 21 | [0.14857395 0.08969727 0.32918243 0.17363282] | [0.14802163 0.17929688 0.85057205 0.32578127] | 13C NMR | 101 MHz | CDCl3 | 165.1, 144.4, 141.9, 141.6, 140.9, 131.2, 129.7, 129.2, 128.9, 128.8, 126.2, 124.9, 124.8, 115.0, 110.3, 97.8, 81.1, 60.3, 33.1, 29.3, 27.5, 21.5, 20.3 | null | [(165.1, None, None), (144.4, None, None), (141.9, None, None), (141.6, None, None), (140.9, None, None), (131.2, None, None), (129.7, None, None), (129.2, None, None), (128.9, None, None), (128.8, None, None), (126.2, None, None), (124.9, None, None), (124.8, None, None), (115.0, None, None), (110.3, None, None), (97.... | 27 | 22 | 23 |
10.1039_c7cc09488d | Cc1ccc(S(=O)(=O)Nc2c(N(CC(C)O)c3ccc(C)cc3)c3ccccc3n2C)cc1 | 25 | 25 | [0.14967859 0.53359376 0.31924067 0.63828131] | [0.14857395 0.64218756 0.84891508 0.80703126] | 1H NMR | 600 MHz | CDCl3 | 9.93 (s, 1H), 7.55 (d, J = 8.2 Hz, 2H), 7.35 (d, J = 8.3 Hz, 1H), 7.25-7.20 (m, 1H), 7.00-6.90 (m, 2H), 6.73 (d, J = 8.1 Hz, 2H), 6.65 (d, J = 8.2 Hz, 2H), 5.96 (d, J = 8.3 Hz, 2H), 4.30-4.21 (m, 1H), 3.86 (s, 3H), 3.71 (d, J = 15.2 Hz, 1H), 3.29 (s, 1H), 3.02 (dd, J = 14.9, 9.8 Hz, 1H), 2.20 (s, 3H), 2.07 (s, 3H), 1.2... | null | [('s', [], '1H', 9.93, 9.93), ('d', ['8.2Hz'], '2H', 7.55, 7.55), ('d', ['8.3Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.25, 7.2), ('m', [], '2H', 7.0, 6.9), ('d', ['8.1Hz'], '2H', 6.73, 6.73), ('d', ['8.2Hz'], '2H', 6.65, 6.65), ('d', ['8.3Hz'], '2H', 5.96, 5.96), ('m', [], '1H', 4.3, 4.21), ('s', [], '3H', 3.86, 3.86)... | 29 | 16 | 29 |
10.1039_c7cc09488d | Cc1ccc(S(=O)(=O)Nc2c(N(CC(C)O)c3ccc(C)cc3)c3ccccc3n2C)cc1 | 25 | 25 | [0.14967859 0.53359376 0.31924067 0.63828131] | [0.14857395 0.64218756 0.84891508 0.80703126] | 13C NMR | 150 MHz | CDCl3 | 146.1, 143.4, 135.7, 134.3, 128.99, 128.97, 128.8, 127.1, 125.6, 122.1, 121.9, 119.4, 119.0, 116.7, 113.0, 109.9, 66.7, 61.9, 30.4, 21.4, 20.9, 20.2 | null | [(146.1, None, None), (143.4, None, None), (135.7, None, None), (134.3, None, None), (128.99, None, None), (128.97, None, None), (128.8, None, None), (127.1, None, None), (125.6, None, None), (122.1, None, None), (121.9, None, None), (119.4, None, None), (119.0, None, None), (116.7, None, None), (113.0, None, None), (1... | 26 | 22 | 22 |
10.1021_jacs.0c04422 | CC(C)(C)c1ccc(CCCCCS(=O)(=O)c2ccccc2)cc1 | 1 | 1 | [0.56494489 0.51171879 0.84354781 0.57890628] | [0.07738971 0.64687501 0.92480705 0.76093754] | 1H NMR | 600 MHz | CDCl3 | 7.95-7.90 (m, 2H), 7.68 (ddt, J = 8.7, 7.0, 1.3 Hz, 1H), 7.62-7.56 (m, 2H), 7.35-7.28 (m, 2H), 7.10-7.05 (m, 2H), 3.13-3.07 (m, 2H), 2.56 (t, J = 7.7 Hz, 2H), 1.81-1.72 (m, 2H), 1.66-1.59 (m, 2H), 1.42 (p, J = 7.7 Hz, 2H), 1.32 (s, 9H) | null | [('m', [], '2H', 7.95, 7.9), ('ddt', ['8.7Hz', '7.0Hz', '1.3Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.62, 7.56), ('m', [], '2H', 7.35, 7.28), ('m', [], '2H', 7.1, 7.05), ('m', [], '2H', 3.13, 3.07), ('t', ['7.7Hz'], '2H', 2.56, 2.56), ('m', [], '2H', 1.81, 1.72), ('m', [], '2H', 1.66, 1.59), ('p', ['7.7Hz'], '2H', 1.4... | 28 | 11 | 28 |
10.1021_jacs.0c04422 | CC(C)(C)c1ccc(CCCCCS(=O)(=O)c2ccccc2)cc1 | 1 | 1 | [0.56494489 0.51171879 0.84354781 0.57890628] | [0.07738971 0.64687501 0.92480705 0.76093754] | 13C NMR | 151 MHz | CDCl3 | 148.6, 139.1, 138.9, 133.7, 129.3, 128.1, 128.0, 125.2, 77.2, 77.0, 76.8, 56.2, 34.9, 34.4, 31.4, 30.8, 27.9, 22.6 | null | [(148.6, None, None), (139.1, None, None), (138.9, None, None), (133.7, None, None), (129.3, None, None), (128.1, None, None), (128.0, None, None), (125.2, None, None), (77.2, None, None), (77.0, None, None), (76.8, None, None), (56.2, None, None), (34.9, None, None), (34.4, None, None), (31.4, None, None), (30.8, None... | 21 | 15 | 18 |
10.1021_jacs.0c04422 | CCCc1ccc(N2C(=O)c3ccccc3C2=O)cc1 | 2 | 2 | [0.5737894 0.47656254 0.79379729 0.55390629] | [0.07849528 0.57421879 0.92535985 0.71953128] | 1H NMR | 600 MHz | CDCl3 | 7.98 (dd, J = 5.4, 3.0 Hz, 2H), 7.85-7.79 (m, 2H), 7.39-7.31 (m, 4H), 2.77-2.56 (m, 2H), 1.81-1.62 (m, 2H), 1.00 (t, J = 7.3 Hz, 3H) | null | [('dd', ['5.4Hz', '3.0Hz'], '2H', 7.98, 7.98), ('m', [], '2H', 7.85, 7.79), ('m', [], '4H', 7.39, 7.31), ('m', [], '2H', 2.77, 2.56), ('m', [], '2H', 1.81, 1.62), ('t', ['7.3Hz'], '3H', 1.0, 1.0)] | 15 | 7 | 15 |
10.1021_jacs.0c04422 | CCCc1ccc(N2C(=O)c3ccccc3C2=O)cc1 | 2 | 2 | [0.5737894 0.47656254 0.79379729 0.55390629] | [0.07849528 0.57421879 0.92535985 0.71953128] | 13C NMR | 151 MHz | CDCl3 | 167.5, 142.9, 134.4, 131.8, 129.2, 129.1, 126.4, 123.7, 37.8, 24.5, 13.9 | null | [(167.5, None, None), (142.9, None, None), (134.4, None, None), (131.8, None, None), (129.2, None, None), (129.1, None, None), (126.4, None, None), (123.7, None, None), (37.8, None, None), (24.5, None, None), (13.9, None, None)] | 17 | 11 | 11 |
10.1021_jacs.0c04422 | CCCc1ccc(OC(=O)OC(C)(C)C)cc1 | 3 | 3 | [0.40795432 0.28417971 0.59258407 0.3294922 ] | [0.07794249 0.35585939 0.92425424 0.44726566] | 1H NMR | 600 MHz | CDCl3 | 7.21-7.16 (m, 2H), 7.11-7.06 (m, 2H), 2.59 (dd, J = 8.6, 6.8 Hz, 2H), 1.69-1.60 (m, 2H), 1.58 (s, 9H), 0.95 (t, J = 7.3 Hz, 3H) | null | [('m', [], '2H', 7.21, 7.16), ('m', [], '2H', 7.11, 7.06), ('dd', ['8.6Hz', '6.8Hz'], '2H', 2.59, 2.59), ('m', [], '2H', 1.69, 1.6), ('s', [], '9H', 1.58, 1.58), ('t', ['7.3Hz'], '3H', 0.95, 0.95)] | 20 | 6 | 20 |
10.1021_jacs.0c04422 | CCCc1ccc(OC(=O)OC(C)(C)C)cc1 | 3 | 3 | [0.40795432 0.28417971 0.59258407 0.3294922 ] | [0.07794249 0.35585939 0.92425424 0.44726566] | 13C NMR | 151 MHz | CDCl3 | 152.2, 149.0, 140.2, 129.3, 120.9, 83.4, 37.4, 27.7, 24.6, 13.8 | null | [(152.2, None, None), (149.0, None, None), (140.2, None, None), (129.3, None, None), (120.9, None, None), (83.4, None, None), (37.4, None, None), (27.7, None, None), (24.6, None, None), (13.8, None, None)] | 14 | 10 | 10 |
10.1021_jacs.0c04422 | CCCCCC(=O)Cc1ccccc1 | 6 | 6 | [0.39524031 0.76250003 0.60529811 0.80390629] | [0.07960085 0.82343754 0.92425424 0.85468754] | 1H NMR | 600 MHz | CDCl3 | 7.38-7.33 (m, 2H), 7.29 (dd, J = 7.0, 1.6 Hz, 1H), 7.25-7.20 (m, 2H), 3.71 (d, J = 2.5 Hz, 2H), 2.46 (td, J = 7.4, 2.5 Hz, 2H), 1.57 (dd, J = 8.7, 6.2 Hz, 2H), 1.31-1.21 (m, 4H), 0.88 (td, J = 7.2, 2.4 Hz, 3H) | null | [('m', [], '2H', 7.38, 7.33), ('dd', ['7.0Hz', '1.6Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.25, 7.2), ('d', ['2.5Hz'], '2H', 3.71, 3.71), ('td', ['7.4Hz', '2.5Hz'], '2H', 2.46, 2.46), ('dd', ['8.7Hz', '6.2Hz'], '2H', 1.57, 1.57), ('m', [], '4H', 1.31, 1.21), ('td', ['7.2Hz', '2.4Hz'], '3H', 0.88, 0.88)] | 18 | 9 | 18 |
10.1021_jacs.0c04422 | CCCCCC(=O)Cc1ccccc1 | 6 | 6 | [0.39524031 0.76250003 0.60529811 0.80390629] | [0.07960085 0.82343754 0.92425424 0.85468754] | 13C NMR | 151 MHz | CDCl3 | 208.7, 134.4, 129.4, 128.7, 127.0, 50.2, 42.0, 31.3, 23.4, 22.4, 13.9 | null | [(208.7, None, None), (134.4, None, None), (129.4, None, None), (128.7, None, None), (127.0, None, None), (50.2, None, None), (42.0, None, None), (31.3, None, None), (23.4, None, None), (22.4, None, None), (13.9, None, None)] | 13 | 11 | 11 |
10.1021_jacs.0c04422 | CC(C(=O)Cc1ccccc1)c1ccccc1 | 7 | 7 | [0.41458774 0.08681641 0.58705624 0.14462891] | [0.07738971 0.16738283 0.92535985 0.28125002] | 1H NMR | 600 MHz | CDCl3 | 7.39-7.34 (m, 2H), 7.33-7.25 (m, 4H), 7.22 (dd, J = 7.2, 1.9 Hz, 2H), 7.08 (dd, J = 7.2, 1.9 Hz, 2H), 3.88 (qd, J = 6.9, 2.8 Hz, 1H), 3.65 (t, J = 2.5 Hz, 2H), 1.39 (dd, J = 6.9, 2.8 Hz, 3H) | null | [('m', [], '2H', 7.39, 7.34), ('m', [], '4H', 7.33, 7.25), ('dd', ['7.2Hz', '1.9Hz'], '2H', 7.22, 7.22), ('dd', ['7.2Hz', '1.9Hz'], '2H', 7.08, 7.08), ('qd', ['6.9Hz', '2.8Hz'], '1H', 3.88, 3.88), ('t', ['2.5Hz'], '2H', 3.65, 3.65), ('dd', ['6.9Hz', '2.8Hz'], '3H', 1.39, 1.39)] | 16 | 9 | 16 |
10.1021_jacs.0c04422 | CC(C(=O)Cc1ccccc1)c1ccccc1 | 7 | 7 | [0.41458774 0.08681641 0.58705624 0.14462891] | [0.07738971 0.16738283 0.92535985 0.28125002] | 13C NMR | 151 MHz | CDCl3 | 208.1, 140.4, 134.3, 129.5, 129.0, 128.6, 128.1, 127.3, 126.9, 52.1, 48.0, 17.7 | null | [(208.1, None, None), (140.4, None, None), (134.3, None, None), (129.5, None, None), (129.0, None, None), (128.6, None, None), (128.1, None, None), (127.3, None, None), (126.9, None, None), (52.1, None, None), (48.0, None, None), (17.7, None, None)] | 16 | 12 | 12 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.