Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_chem.201503474 | c1ccc(-c2cc3ccccc3[nH]2)cc1 | 33 | 32 | [0.13338516 0.28222658 0.26787497 0.32285158] | [0.1187487 0.84218751 0.87874031 0.90468751] | 1H NMR | 300 MHz | CDCl3 | 8.86 (br. s, 1H), 8.80-8.74 (m, 2H), 8.53 (d, J = 7.8 Hz, 1H), 8.09-8.05 (m, 1H), 7.75 (t, J = 7.5 Hz, 1H), 7.67-7.56 (m, 3H), 7.46-7.36 (m, 2H) | null | [('brs', [], '1H', 8.86, 8.86), ('m', [], '2H', 8.8, 8.74), ('d', ['7.8Hz'], '1H', 8.53, 8.53), ('m', [], '1H', 8.09, 8.05), ('t', ['7.5Hz'], '1H', 7.75, 7.75), ('m', [], '3H', 7.67, 7.56), ('m', [], '2H', 7.46, 7.36)] | 11 | 9 | 11 |
10.1002_chem.201705785 | CC(=O)CCc1ccccc1C(=O)NC(C)C | 3 | 3 | [0.12382353 0.68203126 0.25814996 0.75703129] | [0.12105962 0.76328131 0.87947875 0.88203129] | 13C NMR | 100 MHz | CDCl3 | 208.5, 169.2, 138.8, 137.0, 130.0, 129.8, 127.1, 126.3, 45.1, 41.9, 30.0, 27.2, 22.8 | 298 K | [(208.5, None, None), (169.2, None, None), (138.8, None, None), (137.0, None, None), (130.0, None, None), (129.8, None, None), (127.1, None, None), (126.3, None, None), (45.1, None, None), (41.9, None, None), (30.0, None, None), (27.2, None, None), (22.8, None, None)] | 14 | 13 | 13 |
10.1002_chem.201705785 | CC(=O)CCc1ccc(C)cc1C(=O)NC(C)C | 4 | 4 | [0.12271796 0.11503906 0.27860295 0.18945314] | [0.12050684 0.19550782 0.88003155 0.31425784] | 13C NMR | 100 MHz | CDCl3 | 208.7, 169.3, 136.9, 136.0, 135.6, 130.6, 129.7, 127.2, 45.3, 41.8, 30.1, 26.8, 22.8, 20.9 | none | [(208.7, None, None), (169.3, None, None), (136.9, None, None), (136.0, None, None), (135.6, None, None), (130.6, None, None), (129.7, None, None), (127.2, None, None), (45.3, None, None), (41.8, None, None), (30.1, None, None), (26.8, None, None), (22.8, None, None), (20.9, None, None)] | 15 | 14 | 14 |
10.1002_chem.201705785 | CC(=O)CCc1cc(C)ccc1C(=O)NC(C)C | 4 | 4 | [0.12354715 0.36015628 0.27860295 0.43515627] | [0.12105962 0.44140629 0.87947875 0.56015627] | 13C NMR | 100 MHz | CDCl3 | 208.6, 169.3, 140.0, 139.0, 134.1, 130.6, 127.2, 127.0, 45.4, 41.8, 30.0, 27.3, 22.8, 21.3 | none | [(208.6, None, None), (169.3, None, None), (140.0, None, None), (139.0, None, None), (134.1, None, None), (130.6, None, None), (127.2, None, None), (127.0, None, None), (45.4, None, None), (41.8, None, None), (30.0, None, None), (27.3, None, None), (22.8, None, None), (21.3, None, None)] | 15 | 14 | 14 |
10.1002_chem.201705785 | CC(=O)CCc1cc(C(C)(C)C)ccc1C(=O)NC(C)C | 4 | 4 | [0.12409992 0.60625003 0.30099069 0.68125006] | [0.12105962 0.68750007 0.87947875 0.80625006] | 13C NMR | 100 MHz | CDCl3 | 208.6, 169.3, 153.2, 138.8, 134.1, 127.1, 126.9, 123.3, 45.7, 41.8, 34.7, 31.2, 30.0, 27.9, 22.8 | none | [(208.6, None, None), (169.3, None, None), (153.2, None, None), (138.8, None, None), (134.1, None, None), (127.1, None, None), (126.9, None, None), (123.3, None, None), (45.7, None, None), (41.8, None, None), (34.7, None, None), (31.2, None, None), (30.0, None, None), (27.9, None, None), (22.8, None, None)] | 18 | 15 | 15 |
10.1002_chem.201705785 | CC(=O)CCc1cc(-c2ccccc2)ccc1C(=O)NC(C)C | 5 | 5 | [0.12327076 0.11503906 0.32061452 0.19707032] | [0.12105962 0.20253908 0.88003155 0.33808594] | 13C NMR | 100 MHz | CDCl3 | 208.5, 169.0, 142.8, 140.3, 139.5, 135.8, 128.9, 128.7, 127.8, 127.7, 127.2, 125.0, 45.4, 41.9, 30.0, 27.4, 22.8 | none | [(208.5, None, None), (169.0, None, None), (142.8, None, None), (140.3, None, None), (139.5, None, None), (135.8, None, None), (128.9, None, None), (128.7, None, None), (127.8, None, None), (127.7, None, None), (127.2, None, None), (125.0, None, None), (45.4, None, None), (41.9, None, None), (30.0, None, None), (27.4, ... | 20 | 17 | 17 |
10.1002_chem.201705785 | CSc1ccc(C(=O)NC(C)C)c(CCC(C)=O)c1 | 5 | 5 | [0.12409992 0.38476566 0.28330163 0.45976565] | [0.12050684 0.46562503 0.88003155 0.58437501] | 13C NMR | 100 MHz | CDCl3 | 208.4, 168.7, 141.0, 139.8, 133.4, 127.7, 127.3, 123.6, 45.2, 41.9, 30.0, 27.3, 22.8, 15.4 | none | [(208.4, None, None), (168.7, None, None), (141.0, None, None), (139.8, None, None), (133.4, None, None), (127.7, None, None), (127.3, None, None), (123.6, None, None), (45.2, None, None), (41.9, None, None), (30.0, None, None), (27.3, None, None), (22.8, None, None), (15.4, None, None)] | 15 | 14 | 14 |
10.1002_chem.201705785 | COc1ccc(C(=O)NC(C)C)c(CCC(C)=O)c1 | 5 | 5 | [0.12299437 0.63085938 0.283578 0.7058594 ] | [0.12050684 0.71171878 0.88003155 0.84765632] | 13C NMR | 100 MHz | CDCl3 | 208.5, 168.9, 160.6, 141.4, 129.4, 128.8, 115.5, 111.3, 55.3, 45.3, 41.8, 30.0, 27.6, 22.8 | none | [(208.5, None, None), (168.9, None, None), (160.6, None, None), (141.4, None, None), (129.4, None, None), (128.8, None, None), (115.5, None, None), (111.3, None, None), (55.3, None, None), (45.3, None, None), (41.8, None, None), (30.0, None, None), (27.6, None, None), (22.8, None, None)] | 15 | 14 | 14 |
10.1002_chem.201705785 | CC(=O)CCc1cc(Br)ccc1C(=O)NC(C)C | 6 | 6 | [0.12437633 0.11494141 0.2938045 0.18916016] | [0.12050684 0.19531252 0.88003155 0.31406252] | 13C NMR | 100 MHz | CDCl3 | 208.1, 168.2, 141.1, 136.0, 132.6, 129.4, 128.9, 124.0, 44.8, 42.0, 30.0, 26.8, 22.7 | none | [(208.1, None, None), (168.2, None, None), (141.1, None, None), (136.0, None, None), (132.6, None, None), (129.4, None, None), (128.9, None, None), (124.0, None, None), (44.8, None, None), (42.0, None, None), (30.0, None, None), (26.8, None, None), (22.7, None, None)] | 14 | 13 | 13 |
10.1002_chem.201705785 | CC(=O)CCc1cc(C(F)(F)F)ccc1C(=O)NC(C)C | 6 | 6 | [0.12271796 0.36015628 0.30237265 0.43476563] | [0.12050684 0.44101565 0.88058436 0.5777344 ] | 13C NMR | 100 MHz | CDCl3 | 208.0, 168.0, 140.5, 139.6, 131.8 (q, 2JCF = 33.6 Hz), 127.82, 126.3 (q, 3JCF = 3.7 Hz), 123.7 (q, 1JCF = 273.0 Hz), 123.3 (q, 3JCF = 3.8 Hz), 44.7, 42.1, 30.0, 26.8, 22.7 | none | [(208.0, None, None), (168.0, None, None), (140.5, None, None), (139.6, None, None), (131.8, 'q', 33.6), (127.82, None, None), (126.3, 'q', 3.7), (123.7, 'q', 273.0), (123.3, 'q', 3.8), (44.7, None, None), (42.1, None, None), (30.0, None, None), (26.8, None, None), (22.7, None, None)] | 15 | 14 | 14 |
10.1002_chem.201705785 | CC(=O)CCc1c(F)cccc1C(=O)NC(C)C | 6 | 6 | [0.12382353 0.62421879 0.25870274 0.70234379] | [0.11995405 0.70703132 0.87947875 0.87812504] | 1H NMR | 400 MHz | CDCl3 | 7.22-7.15 (m, 1H), 7.13 (dd, 1H, 3JHH = 7.7, 4JHH = 1.5 Hz), 7.07-7.01 (m, 1H), 6.41-6.23 (br d, 1H, 3JHH = 6.4 Hz), 4.29-4.16 (m, 1H), 2.99-2.92 (m, 2H), 2.92-2.86 (m, 2H), 2.14 (s, 3H), 1.25 (d, 6H, 3JHH = 6.5 Hz) | none | [('m', [], '1H', 7.22, 7.15), ('dd', "['7.7Hz', '1.5Hz']", '1H', 7.13, 7.13), ('m', [], '1H', 7.07, 7.01), ('brd', ['6.4Hz'], '1H', 6.41, 6.23), ('m', [], '1H', 4.29, 4.16), ('m', [], '2H', 2.99, 2.92), ('m', [], '2H', 2.92, 2.86), ('s', [], '3H', 2.14, 2.14), ('d', ['6.5Hz'], '6H', 1.25, 1.25)] | 18 | 9 | 18 |
10.1002_chem.201705785 | CC(=O)CCc1c(F)cccc1C(=O)NC(C)C | 6 | 6 | [0.12382353 0.62421879 0.25870274 0.70234379] | [0.11995405 0.70703132 0.87947875 0.87812504] | 13C NMR | 100 MHz | CDCl3 | 208.5, 167.9 (d, 4JCF = 2.9 Hz), 161.4 (d, 1JCF = 246.0 Hz), 139.5 (d, 4JCF = 4.0 Hz), 127.8 (d, 3JCF = 9.8 Hz), 126.1 (d, 2JCF = 17.5 Hz), 122.8 (d, 3JCF = 6.2 Hz), 116.7 (d, 2JCF = 22.4 Hz), 43.6 (d, 3JCF = 2.6 Hz), 42.0, 29.9, 22.7, 21.0 (d, 4JCF = 2.2 Hz) | none | [(208.5, None, None), (167.9, 'd', 2.9), (161.4, 'd', 246.0), (139.5, 'd', 4.0), (127.8, 'd', 9.8), (126.1, 'd', 17.5), (122.8, 'd', 6.2), (116.7, 'd', 22.4), (43.6, 'd', 2.6), (42.0, None, None), (29.9, None, None), (22.7, None, None), (21.0, 'd', 2.2)] | 14 | 13 | 13 |
10.1002_chem.201705785 | CC(=O)CCc1ccsc1C(=O)NC(C)C | 7 | 7 | [0.12382353 0.11503906 0.25234572 0.18925782] | [0.12105962 0.19550782 0.87947875 0.34863285] | 1H NMR | 400 MHz | CDCl3 | 7.18 (d, 1H, 3JHH = 5.2 Hz), 7.08-7.03 (br s, 1H), 6.79 (d, 1H, 3JHH = 5.2 Hz), 4.23-4.09 (m, 1H), 3.01 (t, 2H, 3JHH = 6.7 Hz), 2.84 (t, 2H, 3JHH = 6.7 Hz), 2.07 (s, 3H), 1.21 (d, 6H, 3JHH = 6.6 Hz) | none | [('d', ['5.2Hz'], '1H', 7.18, 7.18), ('brs', [], '1H', 7.08, 7.03), ('d', ['5.2Hz'], '1H', 6.79, 6.79), ('m', [], '1H', 4.23, 4.09), ('t', ['6.7Hz'], '2H', 3.01, 3.01), ('t', ['6.7Hz'], '2H', 2.84, 2.84), ('s', [], '3H', 2.07, 2.07), ('d', ['6.6Hz'], '6H', 1.21, 1.21)] | 17 | 8 | 17 |
10.1002_chem.201705785 | CC(=O)CCc1ccsc1C(=O)NC(C)C | 7 | 7 | [0.12382353 0.11503906 0.25234572 0.18925782] | [0.12105962 0.19550782 0.87947875 0.34863285] | 13C NMR | 100 MHz | CDCl3 | 209.1, 162.2, 142.3, 133.6, 129.8, 126.8, 44.1, 42.0, 30.0, 23.1, 22.8 | none | [(209.1, None, None), (162.2, None, None), (142.3, None, None), (133.6, None, None), (129.8, None, None), (126.8, None, None), (44.1, None, None), (42.0, None, None), (30.0, None, None), (23.1, None, None), (22.8, None, None)] | 12 | 11 | 11 |
10.1002_chem.201705785 | CNC(=O)c1ccccc1CCC(C)=O | 7 | 7 | [0.12382353 0.42968754 0.25814996 0.50390629] | [0.12050684 0.5105469 0.88003155 0.62929689] | 13C NMR | 100 MHz | CDCl3 | 208.8, 170.7, 138.9, 136.7, 130.0, 129.8, 127.2, 126.3, 45.3, 30.0, 27.2, 26.7 | 298 K | [(208.8, None, None), (170.7, None, None), (138.9, None, None), (136.7, None, None), (130.0, None, None), (129.8, None, None), (127.2, None, None), (126.3, None, None), (45.3, None, None), (30.0, None, None), (27.2, None, None), (26.7, None, None)] | 12 | 12 | 12 |
10.1002_chem.201705785 | CC(=O)CCc1ccccc1C(=O)NC(C)(C)C | 7 | 7 | [0.12382353 0.67578132 0.25842636 0.75078128] | [0.11995405 0.75703129 0.87947875 0.87578128] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.26 (m, 2H), 7.22-7.16 (m, 2H), 6.01-5.89 (br s, 1H), 3.00-2.93 (m, 2H), 2.90-2.84 (m, 2H), 2.12 (s, 3H), 1.46 (s, 9H) | none | [('m', [], '2H', 7.33, 7.26), ('m', [], '2H', 7.22, 7.16), ('brs', [], '1H', 6.01, 5.89), ('m', [], '2H', 3.0, 2.93), ('m', [], '2H', 2.9, 2.84), ('s', [], '3H', 2.12, 2.12), ('s', [], '9H', 1.46, 1.46)] | 21 | 9 | 21 |
10.1002_chem.201705785 | CC(=O)CCc1ccccc1C(=O)NC(C)(C)C | 7 | 7 | [0.12382353 0.67578132 0.25842636 0.75078128] | [0.11995405 0.75703129 0.87947875 0.87578128] | 13C NMR | 100 MHz | CDCl3 | 208.4, 169.6, 138.6, 138.0, 129.8, 129.7, 126.9, 126.2, 51.8, 45.3, 30.0, 28.8, 27.3 | none | [(208.4, None, None), (169.6, None, None), (138.6, None, None), (138.0, None, None), (129.8, None, None), (129.7, None, None), (126.9, None, None), (126.2, None, None), (51.8, None, None), (45.3, None, None), (30.0, None, None), (28.8, None, None), (27.3, None, None)] | 15 | 13 | 13 |
10.1002_chem.201705785 | CC(=O)CCc1ccccc1C(=O)NC1CCCCC1 | 8 | 8 | [0.12354715 0.11250001 0.27500987 0.19140627] | [0.11995405 0.19775392 0.87947875 0.33437501] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.28 (m, 2H), 7.23-7.17 (m, 2H), 6.21-6.07 (br d, 1H), 4.00-3.88 (m, 1H), 3.00-2.93 (m, 2H), 2.92-2.85 (m, 2H), 2.12 (s, 3H), 2.07-1.98 (m, 2H), 1.79-1.70 (m, 2H), 1.66-1.59 (m, 1H), 1.48-1.35 (m, 2H), 1.29-1.13 (m, 3H) | none | [('m', [], '2H', 7.36, 7.28), ('m', [], '2H', 7.23, 7.17), ('brd', [], '1H', 6.21, 6.07), ('m', [], '1H', 4.0, 3.88), ('m', [], '2H', 3.0, 2.93), ('m', [], '2H', 2.92, 2.85), ('s', [], '3H', 2.12, 2.12), ('m', [], '2H', 2.07, 1.98), ('m', [], '2H', 1.79, 1.7), ('m', [], '1H', 1.66, 1.59), ('m', [], '2H', 1.48, 1.35), (... | 23 | 12 | 23 |
10.1002_chem.201705785 | CC(=O)CCc1ccccc1C(=O)NC1CCCCC1 | 8 | 8 | [0.12354715 0.11250001 0.27500987 0.19140627] | [0.11995405 0.19775392 0.87947875 0.33437501] | 13C NMR | 100 MHz | CDCl3 | 208.5, 169.1, 138.8, 137.1, 129.9, 129.8, 127.1, 126.3, 48.7, 45.3, 33.1, 30.0, 27.2, 25.6, 24.9 | none | [(208.5, None, None), (169.1, None, None), (138.8, None, None), (137.1, None, None), (129.9, None, None), (129.8, None, None), (127.1, None, None), (126.3, None, None), (48.7, None, None), (45.3, None, None), (33.1, None, None), (30.0, None, None), (27.2, None, None), (25.6, None, None), (24.9, None, None)] | 17 | 15 | 15 |
10.1002_chem.201705785 | CC(=O)CCc1ccccc1C(=O)NC1CCOCC1 | 8 | 8 | [0.12382353 0.37812501 0.27860295 0.45703129] | [0.11995405 0.46328126 0.87947875 0.59921877] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.30 (m, 2H), 7.24-7.19 (m, 2H), 6.50-6.40 (br d, 1H), 4.24-4.12 (m, 1H), 4.02-3.95 (m, 2H), 3.57-3.48 (m, 2H), 3.00-2.88 (m, 4H), 2.13 (s, 3H), 2.05-1.97 (m, 2H), 1.63-1.52 (m, 2H) | none | [('m', [], '2H', 7.39, 7.3), ('m', [], '2H', 7.24, 7.19), ('brd', [], '1H', 6.5, 6.4), ('m', [], '1H', 4.24, 4.12), ('m', [], '2H', 4.02, 3.95), ('m', [], '2H', 3.57, 3.48), ('m', [], '4H', 3.0, 2.88), ('s', [], '3H', 2.13, 2.13), ('m', [], '2H', 2.05, 1.97), ('m', [], '2H', 1.63, 1.52)] | 21 | 11 | 21 |
10.1002_chem.201705785 | CC(=O)CCc1ccccc1C(=O)NC1CCOCC1 | 8 | 8 | [0.12382353 0.37812501 0.27860295 0.45703129] | [0.11995405 0.46328126 0.87947875 0.59921877] | 13C NMR | 100 MHz | CDCl3 | 208.6, 169.3, 138.7, 136.7, 130.1, 129.6, 127.3, 126.4, 66.8, 46.2, 45.1, 33.1, 30.1, 27.0 | none | [(208.6, None, None), (169.3, None, None), (138.7, None, None), (136.7, None, None), (130.1, None, None), (129.6, None, None), (127.3, None, None), (126.4, None, None), (66.8, None, None), (46.2, None, None), (45.1, None, None), (33.1, None, None), (30.1, None, None), (27.0, None, None)] | 16 | 14 | 14 |
10.1002_chem.201705785 | CCC(=O)CCc1ccccc1C(=O)NC(C)C | 8 | 8 | [0.12382353 0.64648438 0.25870274 0.7285157 ] | [0.12161241 0.73359379 0.88003155 0.86953126] | 13C NMR | 100 MHz | CDCl3 | 211.2, 169.2, 139.0, 137.1, 130.0, 129.8, 127.1, 126.2, 43.9, 41.8, 36.0, 27.3, 22.8, 7.8 | none | [(211.2, None, None), (169.2, None, None), (139.0, None, None), (137.1, None, None), (130.0, None, None), (129.8, None, None), (127.1, None, None), (126.2, None, None), (43.9, None, None), (41.8, None, None), (36.0, None, None), (27.3, None, None), (22.8, None, None), (7.8, None, None)] | 15 | 14 | 14 |
10.1002_chem.201705785 | CC1=CCc2ccccc2C(=O)N1C | 9 | 9 | [0.12354715 0.18417969 0.24571233 0.24550783] | [0.11995405 0.25039064 0.87892595 0.38632815] | 13C NMR | 100 MHz | CDCl3 | 169.2, 144.5, 136.4, 133.6, 131.2, 131.2, 126.4, 125.5, 119.1, 32.9, 31.3, 19.8 | none | [(169.2, None, None), (144.5, None, None), (136.4, None, None), (133.6, None, None), (131.2, None, None), (131.2, None, None), (126.4, None, None), (125.5, None, None), (119.1, None, None), (32.9, None, None), (31.3, None, None), (19.8, None, None)] | 12 | 12 | 12 |
10.1002_chem.201705785 | CC(C)N1C=CCc2ccccc2C1=O | 9 | 9 | [0.12354715 0.43164066 0.25041099 0.49726567] | [0.12050684 0.50234376 0.87892595 0.65546879] | 13C NMR | 100 MHz | CDCl3 | 168.5, 143.5, 134.2, 131.5, 131.3, 126.5, 125.8, 124.6, 120.5, 45.7, 31.3, 20.7 | none | [(168.5, None, None), (143.5, None, None), (134.2, None, None), (131.5, None, None), (131.3, None, None), (126.5, None, None), (125.8, None, None), (124.6, None, None), (120.5, None, None), (45.7, None, None), (31.3, None, None), (20.7, None, None)] | 13 | 12 | 12 |
10.1002_chem.201705785 | Cc1ccc2c(c1)C(=O)N(C(C)C)C=CC2 | 9 | 9 | [0.12271796 0.69921882 0.27141677 0.76640628] | [0.11995405 0.77109381 0.87947875 0.90703128] | 13C NMR | 100 MHz | CDCl3 | 168.6, 140.8, 136.1, 134.0, 132.0, 131.9, 125.8, 124.5, 120.8, 45.6, 30.8, 20.9, 20.7 | none | [(168.6, None, None), (140.8, None, None), (136.1, None, None), (134.0, None, None), (132.0, None, None), (131.9, None, None), (125.8, None, None), (124.5, None, None), (120.8, None, None), (45.6, None, None), (30.8, None, None), (20.9, None, None), (20.7, None, None)] | 14 | 13 | 13 |
10.1002_chem.201705785 | Cc1ccc2c(c1)CC=CN(C(C)C)C2=O | 10 | 10 | [0.12327076 0.11269532 0.270864 0.17832032] | [0.12105962 0.18349611 0.88058436 0.31875001] | 13C NMR | 100 MHz | CDCl3 | 168.4, 143.4, 141.7, 131.6, 131.5, 127.3, 126.5, 124.8, 120.2, 45.6, 31.3, 21.3, 20.7 | none | [(168.4, None, None), (143.4, None, None), (141.7, None, None), (131.6, None, None), (131.5, None, None), (127.3, None, None), (126.5, None, None), (124.8, None, None), (120.2, None, None), (45.6, None, None), (31.3, None, None), (21.3, None, None), (20.7, None, None)] | 14 | 13 | 13 |
10.1002_chem.201705785 | CC(C)N1C=CCc2cc(C(C)(C)C)ccc2C1=O | 10 | 10 | [0.12299437 0.36328129 0.29214616 0.44453126] | [0.12050684 0.44921879 0.88003155 0.58593754] | 13C NMR | 100 MHz | CDCl3 | 168.4, 154.8, 143.2, 131.4, 131.3, 124.7, 123.7, 122.8, 120.2, 45.6, 34.8, 31.7, 31.2, 20.7 | none | [(168.4, None, None), (154.8, None, None), (143.2, None, None), (131.4, None, None), (131.3, None, None), (124.7, None, None), (123.7, None, None), (122.8, None, None), (120.2, None, None), (45.6, None, None), (34.8, None, None), (31.7, None, None), (31.2, None, None), (20.7, None, None)] | 17 | 14 | 14 |
10.1002_chem.201705785 | CC(C)N1C=CCc2cc(-c3ccccc3)ccc2C1=O | 10 | 10 | [0.1249291 0.62968753 0.31287555 0.71875007] | [0.12050684 0.72460945 0.88058436 0.87812504] | 13C NMR | 100 MHz | CDCl3 | 168.2, 144.1, 143.9, 140.2, 133.0, 132.1, 128.9, 127.9, 127.2, 125.2, 124.8, 124.5, 120.3, 45.7, 31.5, 20.7 | none | [(168.2, None, None), (144.1, None, None), (143.9, None, None), (140.2, None, None), (133.0, None, None), (132.1, None, None), (128.9, None, None), (127.9, None, None), (127.2, None, None), (125.2, None, None), (124.8, None, None), (124.5, None, None), (120.3, None, None), (45.7, None, None), (31.5, None, None), (20.7,... | 19 | 16 | 16 |
10.1002_chem.201705785 | CSc1ccc2c(c1)CC=CN(C(C)C)C2=O | 11 | 11 | [0.12327076 0.11308594 0.27528625 0.19296875] | [0.11995405 0.19775392 0.87947875 0.33437501] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, 1H, 3JHH = 8.5 Hz), 7.12 (dd, 1H, 3JHH = 8.5, 4JHH = 1.8 Hz), 6.89 (d, 1H, 4JHH = 1.8 Hz), 6.01 (d, 1H, 3JHH = 7.4 Hz), 5.77 (dt, 1H, 3JHH = 7.4, 3JHH = 7.4 Hz), 5.16 (h, 1H, 3JHH = 6.7 Hz), 3.17 (d, 2H, 3JHH = 7.4), 2.48 (s, 3H), 1.25 (d, 6H, 3JHH = 6.7 Hz) | none | [('d', ['8.5Hz'], '1H', 7.79, 7.79), ('dd', "['8.5Hz', '1.8Hz']", '1H', 7.12, 7.12), ('d', ['1.8Hz'], '1H', 6.89, 6.89), ('d', ['7.4Hz'], '1H', 6.01, 6.01), ('dt', "['7.4Hz', '7.4Hz']", '1H', 5.77, 5.77), ('hept', ['6.7Hz'], '1H', 5.16, 5.16), ('d', "['7.4Hz']", '2H', 3.17, 3.17), ('s', [], '3H', 2.48, 2.48), ('d', ['6... | 17 | 9 | 17 |
10.1002_chem.201705785 | CSc1ccc2c(c1)CC=CN(C(C)C)C2=O | 11 | 11 | [0.12327076 0.11308594 0.27528625 0.19296875] | [0.11995405 0.19775392 0.87947875 0.33437501] | 13C NMR | 100 MHz | CDCl3 | 168.0, 143.7, 142.9, 132.0, 130.6, 125.0, 123.5, 122.7, 119.8, 45.7, 31.4, 20.7, 15.1 | none | [(168.0, None, None), (143.7, None, None), (142.9, None, None), (132.0, None, None), (130.6, None, None), (125.0, None, None), (123.5, None, None), (122.7, None, None), (119.8, None, None), (45.7, None, None), (31.4, None, None), (20.7, None, None), (15.1, None, None)] | 14 | 13 | 13 |
10.1002_chem.201705785 | COc1ccc2c(c1)CC=CN(C(C)C)C2=O | 11 | 11 | [0.12409992 0.37812501 0.27749739 0.45859377] | [0.12050684 0.46328126 0.88003155 0.60000001] | 1H NMR | 400 MHz | CDCl3 | 7.84 (d, 1H, 3JHH = 8.6 Hz), 6.80 (dd, 1H, 3JHH = 8.6, 4JHH = 2.3 Hz), 6.57 (d, 1H, 4JHH = 2.3 Hz), 6.02 (d, 1H, 3JHH = 7.8 Hz), 5.77 (dt, 1H, 3JHH = 7.8, 3JHH = 7.8 Hz), 5.16 (h, 1H, 3JHH = 6.7 Hz), 3.82 (s, 3H), 3.18 (d, 2H, 3JHH = 7.8), 1.25 (d, 6H, 3JHH = 6.7 Hz) | none | [('d', ['8.6Hz'], '1H', 7.84, 7.84), ('dd', "['8.6Hz', '2.3Hz']", '1H', 6.8, 6.8), ('d', ['2.3Hz'], '1H', 6.57, 6.57), ('d', ['7.8Hz'], '1H', 6.02, 6.02), ('dt', "['7.8Hz', '7.8Hz']", '1H', 5.77, 5.77), ('hept', ['6.7Hz'], '1H', 5.16, 5.16), ('s', [], '3H', 3.82, 3.82), ('d', "['7.8Hz']", '2H', 3.18, 3.18), ('d', ['6.7... | 17 | 9 | 17 |
10.1002_chem.201705785 | COc1ccc2c(c1)CC=CN(C(C)C)C2=O | 11 | 11 | [0.12409992 0.37812501 0.27749739 0.45859377] | [0.12050684 0.46328126 0.88003155 0.60000001] | 13C NMR | 100 MHz | CDCl3 | 168.0, 161.9, 145.2, 133.5, 126.9, 125.1, 119.6, 111.7, 111.1, 55.4, 45.6, 31.6, 20.7 | none | [(168.0, None, None), (161.9, None, None), (145.2, None, None), (133.5, None, None), (126.9, None, None), (125.1, None, None), (119.6, None, None), (111.7, None, None), (111.1, None, None), (55.4, None, None), (45.6, None, None), (31.6, None, None), (20.7, None, None)] | 14 | 13 | 13 |
10.1002_chem.201705785 | CC(C)N1C=CCc2cc(Br)ccc2C1=O | 11 | 11 | [0.12299437 0.64531253 0.28551274 0.71093757] | [0.12050684 0.71718751 0.88003155 0.85312506] | 13C NMR | 100 MHz | CDCl3 | 167.5, 145.0, 133.1, 133.1, 129.7, 128.8, 125.6, 125.1, 119.9, 45.9, 31.0, 20.6 | 298 K | [(167.5, None, None), (145.0, None, None), (133.1, None, None), (133.1, None, None), (129.7, None, None), (128.8, None, None), (125.6, None, None), (125.1, None, None), (119.9, None, None), (45.9, None, None), (31.0, None, None), (20.6, None, None)] | 13 | 12 | 12 |
10.1002_chem.201705785 | CC(C)N1C=CCc2cc(C(F)(F)F)ccc2C1=O | 12 | 12 | [0.12409992 0.11269532 0.29546286 0.18339845] | [0.12050684 0.1881836 0.87892595 0.34140627] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 8.6 Hz, 1H), 7.53 (d, J = 8.6 Hz, 1H), 7.33 (s, 1H), 6.04 (d, J = 7.6 Hz, 1H), 5.83 (dt, J = 7.6, 7.6 Hz, 1H), 5.18 (h, J = 6.6 Hz, 1H), 3.26 (d, J = 7.6 Hz, 2H), 1.27 (d, J = 6.6 Hz, 6H) | none | [('d', ['8.6Hz'], '1H', 7.96, 7.96), ('d', ['8.6Hz'], '1H', 7.53, 7.53), ('s', [], '1H', 7.33, 7.33), ('d', ['7.6Hz'], '1H', 6.04, 6.04), ('dt', ['7.6Hz', '7.6Hz'], '1H', 5.83, 5.83), ('hept', ['6.6Hz'], '1H', 5.18, 5.18), ('d', ['7.6Hz'], '2H', 3.26, 3.26), ('d', ['6.6Hz'], '6H', 1.27, 1.27)] | 14 | 8 | 14 |
10.1002_chem.201705785 | CC(C)N1C=CCc2cc(C(F)(F)F)ccc2C1=O | 12 | 12 | [0.12409992 0.11269532 0.29546286 0.18339845] | [0.12050684 0.1881836 0.87892595 0.34140627] | 13C NMR | 100 MHz | CDCl3 | 167.3, 144.0, 137.5, 132.8 (q, 2JCF = 32.0 Hz), 132.1, 124.9, 123.7 (q, 1JCF = 273.9 Hz), 123.3 (q, 3JCF = 3.5 Hz), 122.7 (q, 3JCF = 3.8 Hz), 12.2, 46.0, 31.1, 20.6 | none | [(167.3, None, None), (144.0, None, None), (137.5, None, None), (132.8, 'q', 32.0), (132.1, None, None), (124.9, None, None), (123.7, 'q', 273.9), (123.3, 'q', 3.5), (122.7, 'q', 3.8), (12.2, None, None), (46.0, None, None), (31.1, None, None), (20.6, None, None)] | 14 | 13 | 13 |
10.1002_chem.201705785 | CC(C)N1C=CCc2c(F)cccc2C1=O | 12 | 12 | [0.12354715 0.38671879 0.24985821 0.47109376] | [0.11995405 0.47578129 0.88003155 0.64609381] | 13C NMR | 100 MHz | CDCl3 | 167.4 (d, 4JCF = 3.3 Hz), 157.2 (d, 1JCF = 243.0 Hz), 136.6 (d, 4JCF = 3.2 Hz), 130.5 (d, 2JCF = 18.0 Hz), 127.1 (d, 3JCF = 8.2 Hz), 126.9 (d, 3JCF = 5.0 Hz), 125.5, 120.2, 117.6 (d, 2JCF = 23.8 Hz), 46.0, 21.6 (d, 3JCF = 5.3 Hz), 20.6 | none | [(167.4, 'd', 3.3), (157.2, 'd', 243.0), (136.6, 'd', 3.2), (130.5, 'd', 18.0), (127.1, 'd', 8.2), (126.9, 'd', 5.0), (125.5, None, None), (120.2, None, None), (117.6, 'd', 23.8), (46.0, None, None), (21.6, 'd', 5.3), (20.6, None, None)] | 13 | 12 | 12 |
10.1002_chem.201705785 | CC(C)N1C=CCc2ccsc2C1=O | 12 | 12 | [0.12382353 0.69101568 0.24377759 0.75664065] | [0.12105962 0.76250003 0.87947875 0.88125001] | 13C NMR | 100 MHz | CDCl3 | 162.4, 144.9, 135.0, 130.9, 127.4, 125.5, 115.7, 46.3, 26.0, 20.6 | none | [(162.4, None, None), (144.9, None, None), (135.0, None, None), (130.9, None, None), (127.4, None, None), (125.5, None, None), (115.7, None, None), (46.3, None, None), (26.0, None, None), (20.6, None, None)] | 11 | 10 | 10 |
10.1021_acs.orglett.9b01397 | OCC#Cc1cc(Br)ccn1 | 1 | 2 | [0.58932493 0.81484376 0.7693811 0.86796878] | [0.08837112 0.04550782 0.90801331 0.28964846] | 1H NMR | 500 MHz | CDCl3 | 8.37 (d, J = 5.5 Hz, 1H), 7.61 (d, J = 1.5 Hz, 1H), 7.43 (dd, J = 5.3, 1.7 Hz, 1H), 4.52 (d, J = 5.2 Hz, 2H), 2.80 (br, 1H) | null | [('d', ['5.5Hz'], '1H', 8.37, 8.37), ('d', ['1.5Hz'], '1H', 7.61, 7.61), ('dd', ['5.3Hz', '1.7Hz'], '1H', 7.43, 7.43), ('d', ['5.2Hz'], '2H', 4.52, 4.52), ('br', [], '1H', 2.8, 2.8)] | 6 | 5 | 6 |
10.1021_acs.orglett.9b01397 | OCC#Cc1cc(Br)ccn1 | 1 | 2 | [0.58932493 0.81484376 0.7693811 0.86796878] | [0.08837112 0.04550782 0.90801331 0.28964846] | 13C NMR | 125 MHz | CDCl3 | 150.5, 143.9, 133.0, 130.4, 126.7, 89.4, 83.6, 51.3 | null | [(150.5, None, None), (143.9, None, None), (133.0, None, None), (130.4, None, None), (126.7, None, None), (89.4, None, None), (83.6, None, None), (51.3, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.9b01397 | OCCCc1ccccn1 | 2 | 2 | [0.64069065 0.61835942 0.7876076 0.65507815] | [0.08726648 0.70390628 0.90690863 0.91484378] | 1H NMR | 500 MHz | CDCl3 | 8.50 (d, J = 4.6 Hz, 1H), 7.61 (td, J = 7.6, 1.5 Hz, 1H), 7.19 (d, J = 7.6 Hz, 1H), 7.13 (dd, J = 7.0, 5.2 Hz, 1H), 4.12 (br, 1H), 3.72 (t, J = 5.8 Hz, 2H), 2.98 (t, J = 6.7 Hz, 2H), 1.96-2.04 (m, 2H) | null | [('d', ['4.6Hz'], '1H', 8.5, 8.5), ('td', ['7.6Hz', '1.5Hz'], '1H', 7.61, 7.61), ('d', ['7.6Hz'], '1H', 7.19, 7.19), ('dd', ['7.0Hz', '5.2Hz'], '1H', 7.13, 7.13), ('br', [], '1H', 4.12, 4.12), ('t', ['5.8Hz'], '2H', 3.72, 3.72), ('t', ['6.7Hz'], '2H', 2.98, 2.98), ('m', [], '2H', 2.04, 1.96)] | 11 | 8 | 11 |
10.1021_acs.orglett.9b01397 | OCC#Cc1ccc(Br)cn1 | 3 | 3 | [0.58766796 0.28574221 0.76882876 0.34238283] | [0.0878188 0.37714844 0.90746097 0.68671879] | 1H NMR | 500 MHz | CDCl3 | 8.62 (s, 1H), 7.78 (dd, J = 8.4, 2.0 Hz, 1H), 7.31 (d, J = 8.2 Hz, 1H), 4.51 (s, 2H), 3.27 (br, 1H) | null | [('s', [], '1H', 8.62, 8.62), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.78, 7.78), ('d', ['8.2Hz'], '1H', 7.31, 7.31), ('s', [], '2H', 4.51, 4.51), ('br', [], '1H', 3.27, 3.27)] | 6 | 5 | 6 |
10.1021_acs.orglett.9b01397 | O(C)c1ccc(-c2cc(OC)c(OC)cc2-c2ccnc(CCCO)c2)cc1OC | 4 | 4 | [0.09306584 0.11171876 0.33028706 0.24101564] | [0.08837112 0.26289063 0.90801331 0.47500001] | 1H NMR | 500 MHz | CDCl3 | 8.35 (d, J = 4.9 Hz, 1H), 6.95 (s, 2H), 6.91 (d, J = 10.1 Hz, 2H), 6.76-6.81 (m, 1H), 6.69-6.75 (m, 1H), 6.54 (s, 1H), 3.96 (s, 6H), 3.87 (s, 3H), 3.62 (s, 3H), 3.59 (t, J = 5.8 Hz, 2H), 2.83 (t, J = 6.7 Hz, 2H), 1.81-1.88 (m, 2H) | null | [('d', ['4.9Hz'], '1H', 8.35, 8.35), ('s', [], '2H', 6.95, 6.95), ('d', ['10.1Hz'], '2H', 6.91, 6.91), ('m', [], '1H', 6.81, 6.76), ('m', [], '1H', 6.75, 6.69), ('s', [], '1H', 6.54, 6.54), ('s', [], '6H', 3.96, 3.96), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.62, 3.62), ('t', ['5.8Hz'], '2H', 3.59, 3.59), ('t', [... | 27 | 16 | 26 |
10.1021_acs.orglett.9b01397 | O(C)c1ccc(-c2cc(OC)c(OC)cc2-c2ccnc(CCCO)c2)cc1OC | 4 | 4 | [0.09306584 0.11171876 0.33028706 0.24101564] | [0.08837112 0.26289063 0.90801331 0.47500001] | 13C NMR | 125 MHz | CDCl3 | 161.1, 150.6, 149.3, 148.5, 148.5, 148.2, 133.4, 130.1, 124.5, 122.4, 122.2, 113.7, 113.6, 113.0, 111.1, 62.3, 56.4, 56.3, 56.1, 55.9, 35.4, 31.7 | null | [(161.1, None, None), (150.6, None, None), (149.3, None, None), (148.5, None, None), (148.5, None, None), (148.2, None, None), (133.4, None, None), (130.1, None, None), (124.5, None, None), (122.4, None, None), (122.2, None, None), (113.7, None, None), (113.6, None, None), (113.0, None, None), (111.1, None, None), (62.... | 24 | 24 | 22 |
10.1021_acs.orglett.9b01397 | O(C)c1cc(-c2ccnc(CCCO)c2)c(-c2cccc(OC)c2OC)cc1OC | 5 | 5 | [0.09306584 0.11171876 0.33056323 0.22382813] | [0.08837112 0.24570315 0.90801331 0.45859377] | 1H NMR | 500 MHz | CDCl3 | 8.29 (d, J = 4.9 Hz, 1H), 6.89-6.98 (m, 5H), 6.84 (d, J = 8.2 Hz, 1H), 6.62 (d, J = 7.6 Hz, 1H), 3.95 (s, 3H), 3.91 (s, 3H), 3.82 (s, 3H), 3.54 (t, J = 5.7 Hz, 2H), 3.50 (s, 3H), 2.81 (t, J = 6.7 Hz, 2H), 1.77-1.86 (m, 2H) | null | [('d', ['4.9Hz'], '1H', 8.29, 8.29), ('m', [], '5H', 6.98, 6.89), ('d', ['8.2Hz'], '1H', 6.84, 6.84), ('d', ['7.6Hz'], '1H', 6.62, 6.62), ('s', [], '3H', 3.95, 3.95), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.82, 3.82), ('t', ['5.7Hz'], '2H', 3.54, 3.54), ('s', [], '3H', 3.5, 3.5), ('t', ['6.7Hz'], '2H', 2.81, 2.8... | 27 | 16 | 26 |
10.1021_acs.orglett.9b01397 | O(C)c1cc(-c2ccnc(CCCO)c2)c(-c2cccc(OC)c2OC)cc1OC | 5 | 5 | [0.09306584 0.11171876 0.33056323 0.22382813] | [0.08837112 0.24570315 0.90801331 0.45859377] | 13C NMR | 125 MHz | CDCl3 | 160.8, 152.9, 150.3, 148.8, 148.6, 148.3, 146.6, 134.9, 130.9, 129.6, 123.9, 123.8, 123.6, 121.8, 114.3, 112.4, 111.8, 62.1, 60.4, 56.2, 56.2, 55.9, 35.2, 31.6 | null | [(160.8, None, None), (152.9, None, None), (150.3, None, None), (148.8, None, None), (148.6, None, None), (148.3, None, None), (146.6, None, None), (134.9, None, None), (130.9, None, None), (129.6, None, None), (123.9, None, None), (123.8, None, None), (123.6, None, None), (121.8, None, None), (114.3, None, None), (112... | 24 | 24 | 24 |
10.1021_acs.orglett.9b01397 | O(C)c1ccc(-c2cc(OC)c(OC)cc2C2=CCN3CCCC3C2)cc1OC | 6 | 6 | [0.09354912 0.67890629 0.28582536 0.80859382] | [0.08837112 0.82812507 0.90690863 0.90937504] | 1H NMR | 500 MHz | CDCl3 | 6.97 (s, 1 H), 6.94 (d, J = 8.2 Hz, 1H), 6.89 (d, J = 8.2 Hz, 1H), 6.82 (s, 1H), 6.81 (s, 1H), 5.74 (d, J = 2.8 Hz, 1H), 3.92 (s, 3H), 3.89 (s, 3H), 3.89 (s, 3H), 3.88 (s, 3H), 3.67 (d, J = 14.7 Hz, 1H), 3.25 (m, 1H), 2.93 (d, J = 13.4 Hz, 1H), 2.17-2.27 (m, 1H), 2.12 (m, 1H), 1.98 (m, 2H), 1.85 (m, 2H), 1.73 (m, 1H), ... | null | [('s', [], '1H', 6.97, 6.97), ('d', ['8.2Hz'], '1H', 6.94, 6.94), ('d', ['8.2Hz'], '1H', 6.89, 6.89), ('s', [], '1H', 6.82, 6.82), ('s', [], '1H', 6.81, 6.81), ('d', ['2.8Hz'], '1H', 5.74, 5.74), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.88, 3.88), ('d', ['... | 29 | 16 | 29 |
10.1021_acs.orglett.9b01397 | O(C)c1cccc(-c2cc(OC)c(OC)cc2C2=CCN3CCCC3C2)c1 | 7 | 7 | [0.09306584 0.17724611 0.28582536 0.28984376] | [0.08837112 0.30898439 0.90801331 0.45546876] | 1H NMR | 500 MHz | CDCl3 | 7.25-7.29 (t, J = 7.8 Hz, 1H), 6.94-7.01 (m, 2H), 6.82-6.86 (m, 2H), 6.82 (s, 1H), 5.71 (d, J = 3.1 Hz, 1H), 3.89 (s, 6H), 3.82 (s, 3H), 3.57-3.66 (m, 1H), 3.21 (m, 1H), 2.89 (m, 1H), 2.17 (m, 1H), 1.90-2.11 (m, 3H), 1.82 (m, 2H), 1.71 (m, 1 H), 1.29-1.37 (m, 1 H) | null | [('t', ['7.8Hz'], '1H', 7.29, 7.25), ('m', [], '2H', 7.01, 6.94), ('m', [], '2H', 6.86, 6.82), ('s', [], '1H', 6.82, 6.82), ('d', ['3.1Hz'], '1H', 5.71, 5.71), ('s', [], '6H', 3.89, 3.89), ('s', [], '3H', 3.82, 3.82), ('m', [], '1H', 3.66, 3.57), ('m', [], '1H', 3.21, 3.21), ('m', [], '1H', 2.89, 2.89), ('m', [], '1H',... | 27 | 16 | 27 |
10.1021_acs.orglett.9b01397 | O(C)c1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CCCN1C3 | 8 | 8 | [0.09354912 0.40703128 0.28692998 0.51953129] | [0.0878188 0.54218754 0.90746097 0.81953129] | 1H NMR | 500 MHz | CDCl3 | 7.90 (s, 1H), 7.89 (d, J = 2.1 Hz, 1H), 7.81 (d, J = 8.9 Hz, 1H), 7.30 (s, 1H), 7.20 (dd, J = 8.9, 2.1 Hz, 1H), 4.69 (d, J = 14.7 Hz, 1H), 4.10 (s, 3H), 4.06 (s, 3H), 4.01 (s, 3H), 3.69 (d, J = 15.0 Hz, 1H), 3.46 (t, J = 8.1 Hz, 1H), 3.33 (dd, J = 15.6, 2.1 Hz, 1H), 2.85-2.94 (m, 1H), 2.41-2.55 (m, 2H), 2.20-2.28 (m, 1... | null | [('s', [], '1H', 7.9, 7.9), ('d', ['2.1Hz'], '1H', 7.89, 7.89), ('d', ['8.9Hz'], '1H', 7.81, 7.81), ('s', [], '1H', 7.3, 7.3), ('dd', ['8.9Hz', '2.1Hz'], '1H', 7.2, 7.2), ('d', ['14.7Hz'], '1H', 4.69, 4.69), ('s', [], '3H', 4.1, 4.1), ('s', [], '3H', 4.06, 4.06), ('s', [], '3H', 4.01, 4.01), ('d', ['15.0Hz'], '1H', 3.6... | 25 | 14 | 25 |
10.1021_acs.orglett.9b01397 | O(C)c1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CCCN1C3 | 8 | 8 | [0.09354912 0.40703128 0.28692998 0.51953129] | [0.0878188 0.54218754 0.90746097 0.81953129] | 13C NMR | 125 MHz | CDCl3 | 157.6, 149.5, 148.5, 130.3, 127.2, 126.7, 125.7, 124.4, 124.2, 123.7, 115.0, 104.8, 104.1, 103.9, 60.4, 56.1, 56.0, 55.7, 55.2, 53.9, 33.8, 31.4, 21.7 | null | [(157.6, None, None), (149.5, None, None), (148.5, None, None), (130.3, None, None), (127.2, None, None), (126.7, None, None), (125.7, None, None), (124.4, None, None), (124.2, None, None), (123.7, None, None), (115.0, None, None), (104.8, None, None), (104.1, None, None), (103.9, None, None), (60.4, None, None), (56.1... | 23 | 23 | 23 |
10.1021_acs.orglett.9b01397 | O(C)c1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)CN1CCCC1C3 | 9 | 9 | [0.093342 0.07871094 0.28665381 0.19179689] | [0.08837112 0.21328126 0.90690863 0.49140629] | 1H NMR | 500 MHz | CDCl3 | 9.33 (s, 1H), 7.66 (d, J = 9.2 Hz, 1H), 7.33 (s, 1H), 7.29 (d, J = 9.2 Hz, 1H), 4.67 (d, J = 15.0 Hz, 1H), 4.07 (s, 6H), 4.04 (s, 3H), 3.92 (s, 3H), 3.69 (d, J=14.7 Hz, 1H), 3.44-3.50 (m, 1H), 3.34 (dd, J = 15.7, 2.3 Hz, 1H), 2.88-2.97 (m, 1H), 2.43-2.54 (m, 2H), 2.21-2.29 (m, 1H), 2.00-2.08 (m, 1H), 1.88-1.98 (m, 1H),... | null | [('s', [], '1H', 9.33, 9.33), ('d', ['9.2Hz'], '1H', 7.66, 7.66), ('s', [], '1H', 7.33, 7.33), ('d', ['9.2Hz'], '1H', 7.29, 7.29), ('d', ['15.0Hz'], '1H', 4.67, 4.67), ('s', [], '6H', 4.07, 4.07), ('s', [], '3H', 4.04, 4.04), ('s', [], '3H', 3.92, 3.92), ('d', ['14.7Hz'], '1H', 3.69, 3.69), ('m', [], '1H', 3.5, 3.44), ... | 27 | 14 | 27 |
10.1021_acs.orglett.9b01397 | O(C)c1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)CN1CCCC1C3 | 9 | 9 | [0.093342 0.07871094 0.28665381 0.19179689] | [0.08837112 0.21328126 0.90690863 0.49140629] | 13C NMR | 125 MHz | CDCl3 | 150.7, 148.8, 147.9, 146.4, 126.6, 125.9, 123.7, 123.4, 119.0, 112.2, 109.3, 103.6, 60.4, 60.2, 56.6, 55.9, 55.3, 54.4, 34.1, 31.4, 21.8 | null | [(150.7, None, None), (148.8, None, None), (147.9, None, None), (146.4, None, None), (126.6, None, None), (125.9, None, None), (123.7, None, None), (123.4, None, None), (119.0, None, None), (112.2, None, None), (109.3, None, None), (103.6, None, None), (60.4, None, None), (60.2, None, None), (56.6, None, None), (55.9, ... | 24 | 24 | 21 |
10.1021_acs.orglett.9b01397 | O(C)c1cccc(-c2cc(OC)c(OC)cc2-c2ccc(CCCO)nc2)c1 | 10 | 10 | [0.093342 0.0788086 0.33028706 0.19169923] | [0.08671416 0.21367189 0.90967022 0.45820313] | 1H NMR | 500 MHz | CDCl3 | 8.39 (s, 1H), 7.37 (d, J = 7.5 Hz, 1H), 7.15 (t, J = 7.9 Hz, 1H), 7.05 (d, J = 7.8 Hz, 1H), 6.96 (s, 1H), 6.89 (s, 1H), 6.77 (dd, J = 7.9, 2.1 Hz, 1H), 6.68 (d, J = 7.5 Hz, 1H), 6.66 (d, J = 2.3 Hz, 1H), 3.96 (s, 3H), 3.95 (s, 3H), 3.70 (t, J = 5.7 Hz, 2H), 3.68 (s, 3H), 2.99 (t, J = 6.4 Hz, 2H), 2.03 (br, 1 H), 1.94-2... | null | [('s', [], '1H', 8.39, 8.39), ('d', ['7.5Hz'], '1H', 7.37, 7.37), ('t', ['7.9Hz'], '1H', 7.15, 7.15), ('d', ['7.8Hz'], '1H', 7.05, 7.05), ('s', [], '1H', 6.96, 6.96), ('s', [], '1H', 6.89, 6.89), ('dd', ['7.9Hz', '2.1Hz'], '1H', 6.77, 6.77), ('d', ['7.5Hz'], '1H', 6.68, 6.68), ('d', ['2.3Hz'], '1H', 6.66, 6.66), ('s', ... | 25 | 16 | 25 |
10.1021_acs.orglett.9b01397 | O(C)c1cccc(-c2cc(OC)c(OC)cc2-c2ccc(CCCO)nc2)c1 | 10 | 10 | [0.093342 0.0788086 0.33028706 0.19169923] | [0.08671416 0.21367189 0.90967022 0.45820313] | 13C NMR | 125 MHz | CDCl3 | 159.4, 159.2, 149.2, 148.8, 148.7, 142.3, 138.1, 134.8, 133.5, 129.3, 129.0, 122.7, 122.3, 115.8, 113.8, 113.4, 112.5, 62.6, 56.3, 56.3, 55.3, 35.2, 31.5 | null | [(159.4, None, None), (159.2, None, None), (149.2, None, None), (148.8, None, None), (148.7, None, None), (142.3, None, None), (138.1, None, None), (134.8, None, None), (133.5, None, None), (129.3, None, None), (129.0, None, None), (122.7, None, None), (122.3, None, None), (115.8, None, None), (113.8, None, None), (113... | 23 | 23 | 23 |
10.1021_acs.orglett.9b01397 | O(C)c1cc(-c2ccc(CCCO)nc2)c(-c2cccc(OC)c2OC)cc1OC | 10 | 10 | [0.09354912 0.54296879 0.33056323 0.65546879] | [0.08837112 0.67734381 0.91022256 0.92265628] | 1H NMR | 500 MHz | CDCl3 | 8.32 (d, J = 1.8 Hz, 1H), 7.38 (dd, J = 8.1, 2.3 Hz, 1H), 6.99 (d, J = 8.2 Hz, 1H), 6.94 (s, 1H), 6.92 (t, J = 7.9 Hz, 1H), 6.90 (s, 1H), 6.82 (dd, J = 8.2, 1.2 Hz, 1H), 6.61 (dd, J = 7.6, 1.2 Hz, 1H), 4.12 (br, 1H), 3.95 (s, 3H), 3.91 (s, 3H), 3.82 (s, 3H), 3.67 (t, J = 5.8 Hz, 2H), 3.50 (s, 3H), 2.90 (t, J = 6.7 Hz, ... | null | [('d', ['1.8Hz'], '1H', 8.32, 8.32), ('dd', ['8.1Hz', '2.3Hz'], '1H', 7.38, 7.38), ('d', ['8.2Hz'], '1H', 6.99, 6.99), ('s', [], '1H', 6.94, 6.94), ('t', ['7.9Hz'], '1H', 6.92, 6.92), ('s', [], '1H', 6.9, 6.9), ('dd', ['8.2Hz', '1.2Hz'], '1H', 6.82, 6.82), ('dd', ['7.6Hz', '1.2Hz'], '1H', 6.61, 6.61), ('br', [], '1H', ... | 27 | 16 | 27 |
10.1021_acs.orglett.9b01397 | O(C)c1cc(-c2ccc(CCCO)nc2)c(-c2cccc(OC)c2OC)cc1OC | 10 | 10 | [0.09354912 0.54296879 0.33056323 0.65546879] | [0.08837112 0.67734381 0.91022256 0.92265628] | 13C NMR | 125 MHz | CDCl3 | 159.0, 153.0, 148.9, 148.6, 148.4, 146.7, 137.4, 135.0, 134.9, 129.9, 129.6, 124.1, 123.7, 122.3, 114.4, 112.9, 111.7, 62.6, 60.4, 56.2, 55.9, 35.3, 31.5 | null | [(159.0, None, None), (153.0, None, None), (148.9, None, None), (148.6, None, None), (148.4, None, None), (146.7, None, None), (137.4, None, None), (135.0, None, None), (134.9, None, None), (129.9, None, None), (129.6, None, None), (124.1, None, None), (123.7, None, None), (122.3, None, None), (114.4, None, None), (112... | 24 | 24 | 23 |
10.1021_acs.orglett.9b01397 | O(C)c1cccc(-c2cc(OC)c(OC)cc2C2=CCC3CCCN3C2)c1 | 11 | 11 | [0.093342 0.6640625 0.2861015 0.77656254] | [0.08837112 0.79609379 0.90967022 0.91015632] | 1H NMR | 500 MHz | CDCl3 | 7.23-7.28 (t, J = 7.6 Hz, 1H), 6.97 (d, J = 7.6 Hz, 1H), 6.95 (d, J = 1.8 Hz, 1H), 6.82-6.85 (m, 1H), 6.82 (s, 1H), 6.81 (s, 1H), 5.66 (d, J = 4.3 Hz, 1H), 3.89 (s, 3H), 3.88 (s, 3H), 3.81 (s, 3H), 3.36 (d, J = 15.6 Hz, 1H), 3.07 (t, J = 8.1 Hz, 1H), 2.58 (d, J = 15.6 Hz, 1H), 2.24-2.34 (m, 1H), 1.91-2.10 (m, 4H), 1.77... | null | [('t', ['7.6Hz'], '1H', 7.28, 7.23), ('d', ['7.6Hz'], '1H', 6.97, 6.97), ('d', ['1.8Hz'], '1H', 6.95, 6.95), ('m', [], '1H', 6.85, 6.82), ('s', [], '1H', 6.82, 6.82), ('s', [], '1H', 6.81, 6.81), ('d', ['4.3Hz'], '1H', 5.66, 5.66), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.81, 3.81), (... | 27 | 16 | 27 |
10.1021_acs.orglett.9b01397 | O(C)c1cccc(-c2cc(OC)c(OC)cc2C2=CCC3CCCN3C2)c1 | 11 | 11 | [0.093342 0.6640625 0.2861015 0.77656254] | [0.08837112 0.79609379 0.90967022 0.91015632] | 13C NMR | 125 MHz | CDCl3 | 159.3, 148.0, 147.9, 143.3, 137.5, 133.1, 132.5, 129.1, 125.8, 121.9, 114.9, 113.2, 112.8, 112.3, 59.2, 56.3, 56.1, 56.1, 55.4, 54.3, 32.8, 30.6, 21.4 | null | [(159.3, None, None), (148.0, None, None), (147.9, None, None), (143.3, None, None), (137.5, None, None), (133.1, None, None), (132.5, None, None), (129.1, None, None), (125.8, None, None), (121.9, None, None), (114.9, None, None), (113.2, None, None), (112.8, None, None), (112.3, None, None), (59.2, None, None), (56.3... | 23 | 23 | 23 |
10.1021_acs.orglett.9b01397 | O(C)c1cc(C2=CCC3CCCN3C2)c(-c2cccc(OC)c2OC)cc1OC | 12 | 12 | [0.09341104 0.24277346 0.28665381 0.35527347] | [0.0878188 0.37421876 0.90967022 0.55390629] | 1H NMR | 500 MHz | CDCl3 | 7.01 (t, J = 7.9 Hz, 1H), 6.79-6.91 (m, 4H), 5.54 (br, 1H), 3.90 (s, 6H), 3.85 (s, 3H), 3.58 (s, 3H), 3.15 (br, 1H), 2.76 (br, 1H), 1.82-2.25 (m, 7H), 1.74 (br, 1H), 1.45 (br, 1H) | null | [('t', ['7.9Hz'], '1H', 7.01, 7.01), ('m', [], '4H', 6.91, 6.79), ('br', [], '1H', 5.54, 5.54), ('s', [], '6H', 3.9, 3.9), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 3.58, 3.58), ('br', [], '1H', 3.15, 3.15), ('br', [], '1H', 2.76, 2.76), ('m', [], '7H', 2.25, 1.82), ('br', [], '1H', 1.74, 1.74), ('br', [], '1H', 1.4... | 29 | 16 | 29 |
10.1021_acs.orglett.9b01397 | O(C)c1cc(C2=CCC3CCCN3C2)c(-c2cccc(OC)c2OC)cc1OC | 12 | 12 | [0.09341104 0.24277346 0.28665381 0.35527347] | [0.0878188 0.37421876 0.90967022 0.55390629] | 13C NMR | 125 MHz | CDCl3 | 152.9, 148.1, 147.4, 146.8, 136.0, 128.7, 125.3, 123.9, 123.4, 113.8, 112.1, 111.3, 60.6, 56.1, 56.0, 54.1, 31.1, 30.4, 21.3 | null | [(152.9, None, None), (148.1, None, None), (147.4, None, None), (146.8, None, None), (136.0, None, None), (128.7, None, None), (125.3, None, None), (123.9, None, None), (123.4, None, None), (113.8, None, None), (112.1, None, None), (111.3, None, None), (60.6, None, None), (56.1, None, None), (56.0, None, None), (54.1, ... | 24 | 24 | 19 |
10.1021_acs.orglett.9b01397 | O(C)c1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCC1C3 | 13 | 13 | [0.09327295 0.72890626 0.28665381 0.84218751] | [0.0878188 0.86328132 0.90690863 0.91171881] | 1H NMR | 500 MHz | CDCl3 | 7.87-7.99 (m, 3H), 7.22 (d, J = 9.2 Hz, 1H), 7.17 (s, 1H), 4.62 (d, J = 14.7 Hz, 1H), 4.11 (s, 3H), 4.06 (s, 3H), 4.02 (s, 3H), 3.68 (d, J = 14.7 Hz, 1H), 3.49 (t, J = 8.2 Hz, 1H), 3.4 (d, J = 15.0 Hz, 1H), 2.91-3.00 (m, 1H), 2.44-2.55 (m, 2H), 2.20-2.28 (m, 1H), 2.00-2.08 (m, 1H), 1.88-1.97 (m, 1H), 1.72-1.82 (m, 1H) | null | [('m', [], '3H', 7.99, 7.87), ('d', ['9.2Hz'], '1H', 7.22, 7.22), ('s', [], '1H', 7.17, 7.17), ('d', ['14.7Hz'], '1H', 4.62, 4.62), ('s', [], '3H', 4.11, 4.11), ('s', [], '3H', 4.06, 4.06), ('s', [], '3H', 4.02, 4.02), ('d', ['14.7Hz'], '1H', 3.68, 3.68), ('t', ['8.2Hz'], '1H', 3.49, 3.49), ('d', ['15.0Hz'], '1H', 3.4,... | 25 | 14 | 25 |
10.1021_acs.orglett.9b01397 | O(C)c1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCC1C3 | 13 | 13 | [0.09327295 0.72890626 0.28665381 0.84218751] | [0.0878188 0.86328132 0.90690863 0.91171881] | 13C NMR | 125 MHz | CDCl3 | 157.7, 149.6, 148.4, 130.5, 127.2, 125.8, 125.7, 125.4, 125.3, 123.5, 114.9, 104.8, 104.1, 103.3, 60.4, 56.2, 56.1, 55.7, 55.3, 54.1, 33.7, 31.4, 21.8 | null | [(157.7, None, None), (149.6, None, None), (148.4, None, None), (130.5, None, None), (127.2, None, None), (125.8, None, None), (125.7, None, None), (125.4, None, None), (125.3, None, None), (123.5, None, None), (114.9, None, None), (104.8, None, None), (104.1, None, None), (103.3, None, None), (60.4, None, None), (56.2... | 23 | 23 | 23 |
10.1021_acs.orglett.9b01397 | O(C)c1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)CC1CCCN1C3 | 14 | 14 | [0.093342 0.34062503 0.28665381 0.45390628] | [0.08837112 0.47656254 0.90801331 0.75078128] | 1H NMR | 500 MHz | CDCl3 | 9.33 (s, 1H), 7.66 (d, J = 9.2 Hz, 1H), 7.33 (s, 1H), 7.29 (d, J = 9.2 Hz, 1H), 4.67 (d, J = 15.0 Hz, 1H), 4.07 (s, 6H), 4.04 (s, 3H), 3.92 (s, 3H), 3.69 (d, J=14.7 Hz, 1H), 3.44-3.50 (m, 1H), 3.34 (dd, J = 15.7, 2.3 Hz, 1H), 2.88-2.97 (m, 1H), 2.43-2.54 (m, 2H), 2.21-2.29 (m, 1H), 2.00-2.08 (m, 1H), 1.88-1.98 (m, 1H),... | null | [('s', [], '1H', 9.33, 9.33), ('d', ['9.2Hz'], '1H', 7.66, 7.66), ('s', [], '1H', 7.33, 7.33), ('d', ['9.2Hz'], '1H', 7.29, 7.29), ('d', ['15.0Hz'], '1H', 4.67, 4.67), ('s', [], '6H', 4.07, 4.07), ('s', [], '3H', 4.04, 4.04), ('s', [], '3H', 3.92, 3.92), ('d', ['14.7Hz'], '1H', 3.69, 3.69), ('m', [], '1H', 3.5, 3.44), ... | 27 | 14 | 27 |
10.1021_acs.orglett.9b01397 | O(C)c1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)CC1CCCN1C3 | 14 | 14 | [0.093342 0.34062503 0.28665381 0.45390628] | [0.08837112 0.47656254 0.90801331 0.75078128] | 13C NMR | 125 MHz | CDCl3 | 150.7, 148.8, 147.9, 146.4, 126.6, 125.9, 123.7, 123.4, 119.0, 112.2, 109.3, 103.6, 60.4, 60.2, 56.6, 55.9, 55.3, 54.4, 34.1, 31.4, 21.8 | null | [(150.7, None, None), (148.8, None, None), (147.9, None, None), (146.4, None, None), (126.6, None, None), (125.9, None, None), (123.7, None, None), (123.4, None, None), (119.0, None, None), (112.2, None, None), (109.3, None, None), (103.6, None, None), (60.4, None, None), (60.2, None, None), (56.6, None, None), (55.9, ... | 24 | 24 | 21 |
10.1021_acscatal.1c00908 | CC(C)(C)[Si](C)(C)Oc1c(CC=C)cccc1 | 3 | 3 | [0.60534217 0.34062503 0.69150403 0.37500004] | [0.13918451 0.40156251 0.85609524 0.56250004] | 1H NMR | 400 MHz | CDCl3 | 0.23 (s, 6H), 1.02 (s, 9H), 3.37 (d, J = 6.8 Hz, 2H), 5.01-5.07 (m, 2H), 5.93-6.03 (m, 1H), 6.79 (dd, J = 8.0, 1.2 Hz, 1H), 6.90 (td, J = 7.4, 1.2 Hz, 1H), 7.09 (td, J = 7.8, 1.9 Hz, 1H), 7.14 (dd, J = 7.6, 1.6 Hz, 1H) | null | [('s', [], '6H', 0.23, 0.23), ('s', [], '9H', 1.02, 1.02), ('d', ['6.8Hz'], '2H', 3.37, 3.37), ('m', [], '2H', 5.07, 5.01), ('m', [], '1H', 6.03, 5.93), ('dd', ['8.0Hz', '1.2Hz'], '1H', 6.79, 6.79), ('td', ['7.4Hz', '1.2Hz'], '1H', 6.9, 6.9), ('td', ['7.8Hz', '1.9Hz'], '1H', 7.09, 7.09), ('dd', ['7.6Hz', '1.6Hz'], '1H'... | 24 | 9 | 24 |
10.1021_acscatal.1c00908 | CC(C)(C)[Si](C)(C)Oc1c(CC=C)cccc1 | 3 | 3 | [0.60534217 0.34062503 0.69150403 0.37500004] | [0.13918451 0.40156251 0.85609524 0.56250004] | 13C NMR | 100 MHz | CDCl3 | -4.0 (CH3), 18.4 (C), 26.0 (CH3), 34.6 (CH2), 115.6 (CH2), 118.6 (CH), 121.2 (CH), 127.2 (CH), 130.3 (CH), 130.8 (C), 137.2 (CH), 153.5 (C) | null | [(-4.0, None, None), (18.4, None, None), (26.0, None, None), (34.6, None, None), (115.6, None, None), (118.6, None, None), (121.2, None, None), (127.2, None, None), (130.3, None, None), (130.8, None, None), (137.2, None, None), (153.5, None, None)] | 15 | 12 | 12 |
10.1021_acscatal.1c00908 | CC(C)(C)[Si](C)(C)Oc1c(C(OC)=O)cc(CC=C)cc1OC | 4 | 4 | [0.58435402 0.16484376 0.72906176 0.22695314] | [0.14028915 0.26289063 0.85719987 0.34023439] | 1H NMR | 400 MHz | CDCl3 | 0.14 (s, 6H), 0.97 (s, 9H), 3.32 (d, J = 6.8 Hz, 2H), 3.78 (s, 3H), 3.85 (s, 3H), 5.04-5.12 (m, 2H), 5.94 (ddt, J = 17.3, 10.0, 6.9 Hz, 1H), 6.78 (d, J =2.0 Hz, 1H), 7.08 (d, J = 1.6 Hz, 1H) | null | [('s', [], '6H', 0.14, 0.14), ('s', [], '9H', 0.97, 0.97), ('d', ['6.8Hz'], '2H', 3.32, 3.32), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 3.85, 3.85), ('m', [], '2H', 5.12, 5.04), ('ddt', ['17.3Hz', '10.0Hz', '6.9Hz'], '1H', 5.94, 5.94), ('d', ['2.0Hz'], '1H', 6.78, 6.78), ('d', ['1.6Hz'], '1H', 7.08, 7.08)] | 28 | 9 | 28 |
10.1021_acscatal.1c00908 | CC(C)(C)[Si](C)(C)Oc1c(C(OC)=O)cc(CC=C)cc1OC | 4 | 4 | [0.58435402 0.16484376 0.72906176 0.22695314] | [0.14028915 0.26289063 0.85719987 0.34023439] | 13C NMR | 100 MHz | CDCl3 | -4.2 (CH3), 18.8 (C), 25.8 (CH3), 39.8 (CH2), 52.0 (CH3), 55.3 (CH3), 115.2 (CH), 116.2 (CH2), 122.0 (CH), 123.6 (C), 132.6 (C), 137.2 (CH), 143.1 (C), 151.1 (C), 167.8 (C) | null | [(-4.2, None, None), (18.8, None, None), (25.8, None, None), (39.8, None, None), (52.0, None, None), (55.3, None, None), (115.2, None, None), (116.2, None, None), (122.0, None, None), (123.6, None, None), (132.6, None, None), (137.2, None, None), (143.1, None, None), (151.1, None, None), (167.8, None, None)] | 18 | 15 | 15 |
10.1021_acscatal.1c00908 | C=C1CCCc2cc(OC)ccc21 | 4 | 4 | [0.59705738 0.52500002 0.70862595 0.57343754] | [0.13918451 0.60468754 0.85775221 0.80937503] | 1H NMR | 400 MHz | CDCl3 | 1.87 (quin, J = 6.2 Hz, 2H), 2.50-2.54 (m, 2H), 2.82 (t, J = 6.2 Hz, 2H), 3.80 (s, 3H), 4.84 (d, J = 1.6 Hz, 1H), 5.34 (d, J = 0.8 Hz, 1H), 6.62 (d, J = 2.8 Hz, 1H), 6.73 (dd, J = 8.8, 2.8 Hz, 1H), 7.59 (d, J = 8.8 Hz, 1H) | null | [('p', ['6.2Hz'], '2H', 1.87, 1.87), ('m', [], '2H', 2.54, 2.5), ('t', ['6.2Hz'], '2H', 2.82, 2.82), ('s', [], '3H', 3.8, 3.8), ('d', ['1.6Hz'], '1H', 4.84, 4.84), ('d', ['0.8Hz'], '1H', 5.34, 5.34), ('d', ['2.8Hz'], '1H', 6.62, 6.62), ('dd', ['8.8Hz', '2.8Hz'], '1H', 6.73, 6.73), ('d', ['8.8Hz'], '1H', 7.59, 7.59)] | 14 | 8 | 14 |
10.1021_acscatal.1c00908 | C=C1CCCc2cc(OC)ccc21 | 4 | 4 | [0.59705738 0.52500002 0.70862595 0.57343754] | [0.13918451 0.60468754 0.85775221 0.80937503] | 13C NMR | 100 MHz | CDCl3 | 23.9 (CH2), 31.0 (CH2), 33.6 (CH2), 55.3 (CH3), 105.8 (CH2), 112.7 (CH), 113.2 (CH), 125.7 (CH), 127.7 (C), 138.9 (C), 143.1 (C), 159.2 (C) | null | [(23.9, None, None), (31.0, None, None), (33.6, None, None), (55.3, None, None), (105.8, None, None), (112.7, None, None), (113.2, None, None), (125.7, None, None), (127.7, None, None), (138.9, None, None), (143.1, None, None), (159.2, None, None)] | 12 | 12 | 12 |
10.1021_acscatal.1c00908 | C=C1CCOc2ccccc21 | 5 | 5 | [0.6064468 0.21445313 0.6771437 0.26210939] | [0.14028915 0.29453127 0.85609524 0.34843753] | 1H NMR | 400 MHz | CDCl3 | 2.69 (t, J = 5.6 Hz, 2H), 4.25 (t, J = 5.8 Hz, 2H), 4.89 (s, 1H), 5.52 (s, 1H), 6.84 (d, J = 8.4 Hz, 1H), 6.89 (t, J = 7.6 Hz, 1H), 7.17 (td, J = 7.7, 1.8 Hz, 1H), 7.57 (dd, J = 8.0, 1.6 Hz, 1H) | null | [('t', ['5.6Hz'], '2H', 2.69, 2.69), ('t', ['5.8Hz'], '2H', 4.25, 4.25), ('s', [], '1H', 4.89, 4.89), ('s', [], '1H', 5.52, 5.52), ('d', ['8.4Hz'], '1H', 6.84, 6.84), ('t', ['7.6Hz'], '1H', 6.89, 6.89), ('td', ['7.7Hz', '1.8Hz'], '1H', 7.17, 7.17), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.57, 7.57)] | 10 | 7 | 10 |
10.1021_acscatal.1c00908 | C=C1CCOc2ccccc21 | 5 | 5 | [0.6064468 0.21445313 0.6771437 0.26210939] | [0.14028915 0.29453127 0.85609524 0.34843753] | 13C NMR | 100 MHz | CDCl3 | 31.7 (CH2), 66.9 (CH2), 107.2 (CH2), 117.5 (CH), 120.7 (CH), 121.9 (C), 124.7 (CH), 129.6 (CH), 137.2 (C), 154.7 (C) | null | [(31.7, None, None), (66.9, None, None), (107.2, None, None), (117.5, None, None), (120.7, None, None), (121.9, None, None), (124.7, None, None), (129.6, None, None), (137.2, None, None), (154.7, None, None)] | 10 | 10 | 10 |
10.1021_acscatal.1c00908 | C/C=C/c1ccc(OC)c(OC)c1 | 9 | 9 | [0.42915225 0.19892579 0.56667981 0.23632814] | [0.14028915 0.26308595 0.85609524 0.29707032] | 1H NMR | 400 MHz | CDCl3 | 1.87 (dd, J = 6.6, 1.4 Hz, 3H), 3.87 (s, 3H), 3.89 (s, 3H), 6.11 (dq, J = 15.7, 6.5 Hz, 1H), 6.34 (dd, J = 15.4, 1.8 Hz, 1H), 6.80 (d, J = 8.4 Hz, 1H), 6.86 (dd, J = 8.4, 2.0 Hz, 1H), 6.90 (d, J = 2.0 Hz, 1H) | null | [('dd', ['6.6Hz', '1.4Hz'], '3H', 1.87, 1.87), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.89, 3.89), ('dq', ['15.7Hz', '6.5Hz'], '1H', 6.11, 6.11), ('dd', ['15.4Hz', '1.8Hz'], '1H', 6.34, 6.34), ('d', ['8.4Hz'], '1H', 6.8, 6.8), ('dd', ['8.4Hz', '2.0Hz'], '1H', 6.86, 6.86), ('d', ['2.0Hz'], '1H', 6.9, 6.9)] | 14 | 8 | 14 |
10.1021_acscatal.1c00908 | C/C=C/c1ccc(OC)c(OC)c1 | 9 | 9 | [0.42915225 0.19892579 0.56667981 0.23632814] | [0.14028915 0.26308595 0.85609524 0.29707032] | 13C NMR | 100 MHz | CDCl3 | 18.5 (CH3), 55.8 (CH3), 56.0 (CH3), 108.5 (CH), 111.2 (CH), 118.7 (CH), 123.9 (CH), 130.7 (CH), 131.2 (C), 148.2 (C), 149.0 (C) | null | [(18.5, None, None), (55.8, None, None), (56.0, None, None), (108.5, None, None), (111.2, None, None), (118.7, None, None), (123.9, None, None), (130.7, None, None), (131.2, None, None), (148.2, None, None), (149.0, None, None)] | 11 | 11 | 11 |
10.1021_acscatal.1c00908 | O(c1ccc(/C=C/C)cc1OC)[Si](C(C)(C)C)(C)C | 9 | 9 | [0.42362906 0.46562503 0.57109837 0.50390629] | [0.13973684 0.53046879 0.85499062 0.56406252] | 1H NMR | 400 MHz | CDCl3 | 0.16 (s, 6H), 1.00 (s, 9H), 1.86 (dd, J = 6.4, 2.0 Hz, 3H), 3.81 (s, 3H), 6.10 (dq, J = 15.6, 6.7 Hz, 1H), 6.33 (dd, J = 15.4, 1.8 Hz, 1H), 6.76-6.82 (m, 2H), 6.86 (s, 1H) | null | [('s', [], '6H', 0.16, 0.16), ('s', [], '9H', 1.0, 1.0), ('dd', ['6.4Hz', '2.0Hz'], '3H', 1.86, 1.86), ('s', [], '3H', 3.81, 3.81), ('dq', ['15.6Hz', '6.7Hz'], '1H', 6.1, 6.1), ('dd', ['15.4Hz', '1.8Hz'], '1H', 6.33, 6.33), ('m', [], '2H', 6.82, 6.76), ('s', [], '1H', 6.86, 6.86)] | 26 | 9 | 26 |
10.1021_acscatal.1c00908 | O(c1ccc(/C=C/C)cc1OC)[Si](C(C)(C)C)(C)C | 9 | 9 | [0.42362906 0.46562503 0.57109837 0.50390629] | [0.13973684 0.53046879 0.85499062 0.56406252] | 13C NMR | 100 MHz | CDCl3 | -4.51 (CH3), 18.5 (CH3), 18.6 (C), 25.9 (CH3), 55.5 (CH3), 109.5 (CH), 118.8 (CH), 121.0 (CH), 123.9 (CH), 130.9 (CH), 132.1 (C), 144.3 (C), 151.1 (C) | null | [(-4.51, None, None), (18.5, None, None), (18.6, None, None), (25.9, None, None), (55.5, None, None), (109.5, None, None), (118.8, None, None), (121.0, None, None), (123.9, None, None), (130.9, None, None), (132.1, None, None), (144.3, None, None), (151.1, None, None)] | 16 | 13 | 13 |
10.1021_acscatal.1c00908 | Cc1ccc(S(=O)(=O)Oc2c(OC)cc(/C=C/C)cc2)cc1 | 9 | 9 | [0.42970459 0.72187504 0.56667981 0.75625001] | [0.14028915 0.78632817 0.85609524 0.84218751] | 1H NMR | 400 MHz | CDCl3 | 1.87 (dd, J = 6.6, 1.4 Hz, 3H), 2.44 (s, 3H), 3.55 (s, 3H), 6.18 (dq, J = 15.7, 6.6 Hz, 1H), 6.32 (dd, J = 15.6, 1.6 Hz, 1H), 6.77 (d, J = 2.0 Hz, 1H), 6.83 (dd, J = 8.4, 2.0 Hz, 1H), 7.04 (d, J = 8.4 Hz, 1H), 7.29 (d, J = 8.0 Hz, 2H), 7.74 (d, J = 8.4 Hz, 2H) | null | [('dd', ['6.6Hz', '1.4Hz'], '3H', 1.87, 1.87), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 3.55, 3.55), ('dq', ['15.7Hz', '6.6Hz'], '1H', 6.18, 6.18), ('dd', ['15.6Hz', '1.6Hz'], '1H', 6.32, 6.32), ('d', ['2.0Hz'], '1H', 6.77, 6.77), ('dd', ['8.4Hz', '2.0Hz'], '1H', 6.83, 6.83), ('d', ['8.4Hz'], '1H', 7.04, 7.04), ('d... | 18 | 10 | 18 |
10.1021_acscatal.1c00908 | Cc1ccc(S(=O)(=O)Oc2c(OC)cc(/C=C/C)cc2)cc1 | 9 | 9 | [0.42970459 0.72187504 0.56667981 0.75625001] | [0.14028915 0.78632817 0.85609524 0.84218751] | 13C NMR | 100 MHz | CDCl3 | 18.5 (CH3), 21.8 (CH3), 55.5 (CH3), 109.8 (CH), 118.2 (CH), 124.0 (CH), 127.1 (CH), 128.7 (CH), 129.4 (CH), 130.2 (CH), 133.3 (C), 137.2 (C), 138.1 (C), 145.0 (C), 151.8 (C) | null | [(18.5, None, None), (21.8, None, None), (55.5, None, None), (109.8, None, None), (118.2, None, None), (124.0, None, None), (127.1, None, None), (128.7, None, None), (129.4, None, None), (130.2, None, None), (133.3, None, None), (137.2, None, None), (138.1, None, None), (145.0, None, None), (151.8, None, None)] | 17 | 15 | 15 |
10.1021_acscatal.1c00908 | C/C=C/c1ccc(OC)cc1 | 10 | 10 | [0.43025691 0.26328127 0.56612752 0.30039065] | [0.14084148 0.32714844 0.85388599 0.36113284] | 1H NMR | 400 MHz | CDCl3 | 1.86 (dd, J = 6.6, 1.8 Hz, 3H), 3.80 (s, 3H), 6.10 (dq, J = 15.8, 6.5 Hz, 1H), 6.35 (dd, J = 15.8, 1.0 Hz, 1H), 6.84 (d, J = 8.8 Hz, 2H), 7.26 (d, J = 8.8 Hz, 2H) | null | [('dd', ['6.6Hz', '1.8Hz'], '3H', 1.86, 1.86), ('s', [], '3H', 3.8, 3.8), ('dq', ['15.8Hz', '6.5Hz'], '1H', 6.1, 6.1), ('dd', ['15.8Hz', '1.0Hz'], '1H', 6.35, 6.35), ('d', ['8.8Hz'], '2H', 6.84, 6.84), ('d', ['8.8Hz'], '2H', 7.26, 7.26)] | 12 | 6 | 12 |
10.1021_acscatal.1c00908 | C/C=C/c1ccc(OC)cc1 | 10 | 10 | [0.43025691 0.26328127 0.56612752 0.30039065] | [0.14084148 0.32714844 0.85388599 0.36113284] | 13C NMR | 100 MHz | CDCl3 | 18.6 (CH3), 55.4 (CH3), 114.0 (CH), 123.6 (CH), 127.0 (CH), 130.4 (CH), 130.9 (C), 158.7 (C) | null | [(18.6, None, None), (55.4, None, None), (114.0, None, None), (123.6, None, None), (127.0, None, None), (130.4, None, None), (130.9, None, None), (158.7, None, None)] | 10 | 8 | 8 |
10.1021_acscatal.1c00908 | O(c1ccccc1/C=C/C)[Si](C(C)(C)C)(C)C | 10 | 10 | [0.44737878 0.50703129 0.54790096 0.54296879] | [0.13973684 0.57265626 0.85664758 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 0.20 (s, 6H), 1.02 (s, 9H), 1.88 (dd, J = 6.6, 1.8 Hz, 3H), 6.14 (dq, J = 15.8, 6.7 Hz, 1H), 6.70 (dd, J = 15.8, 1.4 Hz, 1H), 6.77 (dd, J = 8.0, 1.2 Hz, 1H), 6.90 (t, J = 7.6 Hz, 1H), 7.07 (dt, J = 7.8, 1.6 Hz, 1H), 7.41 (d, J = 2.0 Hz, 1H) | null | [('s', [], '6H', 0.2, 0.2), ('s', [], '9H', 1.02, 1.02), ('dd', ['6.6Hz', '1.8Hz'], '3H', 1.88, 1.88), ('dq', ['15.8Hz', '6.7Hz'], '1H', 6.14, 6.14), ('dd', ['15.8Hz', '1.4Hz'], '1H', 6.7, 6.7), ('dd', ['8.0Hz', '1.2Hz'], '1H', 6.77, 6.77), ('t', ['7.6Hz'], '1H', 6.9, 6.9), ('dt', ['7.8Hz', '1.6Hz'], '1H', 7.07, 7.07),... | 24 | 9 | 24 |
10.1021_acscatal.1c00908 | O(c1ccccc1/C=C/C)[Si](C(C)(C)C)(C)C | 10 | 10 | [0.44737878 0.50703129 0.54790096 0.54296879] | [0.13973684 0.57265626 0.85664758 0.60703127] | 13C NMR | 100 MHz | CDCl3 | -4.1 (CH3), 18.5 (CH3), 19.0 (CH3), 26.0 (CH), 119.7 (CH), 121.5 (CH), 125.7 (CH), 126.2 (CH), 126.4 (CH), 127.6 (CH), 129.6 (C), 152.4 (C) | null | [(-4.1, None, None), (18.5, None, None), (19.0, None, None), (26.0, None, None), (119.7, None, None), (121.5, None, None), (125.7, None, None), (126.2, None, None), (126.4, None, None), (127.6, None, None), (129.6, None, None), (152.4, None, None)] | 15 | 12 | 12 |
10.1021_acscatal.1c00908 | C/C=C/c1ccc(OCC(=O)O)c(OC)c1 | 11 | 11 | [0.40650716 0.1560547 0.58877259 0.20683595] | [0.13973684 0.2203125 0.85775221 0.31875001] | 1H NMR | 400 MHz | CDCl3 | 1.88 (dd, J = 6.8, 1.6 Hz, 3H), 3.91 (s, 3H), 4.65 (s, 2H), 6.16 (dq, J = 15.7, 6.5 Hz, 1H), 6.34 (dd, J = 15.8, 1.8 Hz, 1H), 6.87 (d, J = 1.6 Hz, 2H), 6.91 (s, 1H) | null | [('dd', ['6.8Hz', '1.6Hz'], '3H', 1.88, 1.88), ('s', [], '3H', 3.91, 3.91), ('s', [], '2H', 4.65, 4.65), ('dq', ['15.7Hz', '6.5Hz'], '1H', 6.16, 6.16), ('dd', ['15.8Hz', '1.8Hz'], '1H', 6.34, 6.34), ('d', ['1.6Hz'], '2H', 6.87, 6.87), ('s', [], '1H', 6.91, 6.91)] | 14 | 9 | 13 |
10.1021_acscatal.1c00908 | C/C=C/c1ccc(OCC(=O)O)c(OC)c1 | 11 | 11 | [0.40650716 0.1560547 0.58877259 0.20683595] | [0.13973684 0.2203125 0.85775221 0.31875001] | 13C NMR | 100 MHz | CDCl3 | 18.6 (CH3), 56.0 (CH3), 68.8 (CH2), 109.4 (CH), 117.4 (CH), 119.1 (CH), 125.8 (CH), 130.3 (CH), 134.6 (C), 146.2 (C), 150.0 (C), 171.2 (C) | null | [(18.6, None, None), (56.0, None, None), (68.8, None, None), (109.4, None, None), (117.4, None, None), (119.1, None, None), (125.8, None, None), (130.3, None, None), (134.6, None, None), (146.2, None, None), (150.0, None, None), (171.2, None, None)] | 12 | 12 | 12 |
10.1021_acscatal.1c00908 | CC(C)(C)[Si](C)(C)Oc1c(C(OC)=O)cc(/C=C/C)cc1OC | 11 | 11 | [0.42141977 0.47304689 0.57330763 0.53632817] | [0.14028915 0.56171879 0.85609524 0.59609376] | 1H NMR | 400 MHz | CDCl3 | 0.14 (s, 6H), 0.96 (s, 9H), 1.86 (dd, J = 6.4, 2.0 Hz, 3H), 3.81 (s, 3H), 3.86 (s, 3H), 6.13 (dq, J = 15.6, 6.6 Hz, 1H), 6.31 (dd, J = 15.6, 2.0 Hz, 1H), 6.95 (d, J = 1.6 Hz, 1H), 7.22 (d, J = 2.4 Hz, 1H) | null | [('s', [], '6H', 0.14, 0.14), ('s', [], '9H', 0.96, 0.96), ('dd', ['6.4Hz', '2.0Hz'], '3H', 1.86, 1.86), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.86, 3.86), ('dq', ['15.6Hz', '6.6Hz'], '1H', 6.13, 6.13), ('dd', ['15.6Hz', '2.0Hz'], '1H', 6.31, 6.31), ('d', ['1.6Hz'], '1H', 6.95, 6.95), ('d', ['2.4Hz'], '1H', 7.22... | 28 | 9 | 28 |
10.1021_acscatal.1c00908 | CC(C)(C)[Si](C)(C)Oc1c(C(OC)=O)cc(/C=C/C)cc1OC | 11 | 11 | [0.42141977 0.47304689 0.57330763 0.53632817] | [0.14028915 0.56171879 0.85609524 0.59609376] | 13C NMR | 100 MHz | CDCl3 | -4.2 (CH3), 18.5 (CH3), 18.9 (C), 25.8 (CH3), 52.1 (CH3), 55.3 (CH3), 111.7 (CH), 120.2 (CH), 123.7 (C), 125.0 (CH), 130.1 (CH), 131.0 (C), 143.9 (C), 151.2 (C), 167.8 (C) | null | [(-4.2, None, None), (18.5, None, None), (18.9, None, None), (25.8, None, None), (52.1, None, None), (55.3, None, None), (111.7, None, None), (120.2, None, None), (123.7, None, None), (125.0, None, None), (130.1, None, None), (131.0, None, None), (143.9, None, None), (151.2, None, None), (167.8, None, None)] | 18 | 15 | 15 |
10.1021_acscatal.1c00908 | C/C=C/c1ccc2c(c1)OCO2 | 11 | 11 | [0.43412313 0.77578126 0.56115661 0.81015631] | [0.14028915 0.84062503 0.85609524 0.87500007] | 1H NMR | 400 MHz | CDCl3 | 1.86 (dd, J = 6.6, 1.8 Hz, 3H), 5.94 (s, 2H), 6.07 (dq, J = 15.7, 6.5 Hz, 1H), 6.32 (dd, J = 15.8, 1.8 Hz, 1H), 6.72-6.79 (m, 2H), 6.89 (s, 1H) | null | [('dd', ['6.6Hz', '1.8Hz'], '3H', 1.86, 1.86), ('s', [], '2H', 5.94, 5.94), ('dq', ['15.7Hz', '6.5Hz'], '1H', 6.07, 6.07), ('dd', ['15.8Hz', '1.8Hz'], '1H', 6.32, 6.32), ('m', [], '2H', 6.79, 6.72), ('s', [], '1H', 6.89, 6.89)] | 10 | 7 | 10 |
10.1021_acscatal.1c00908 | C/C=C/c1ccc2c(c1)OCO2 | 11 | 11 | [0.43412313 0.77578126 0.56115661 0.81015631] | [0.14028915 0.84062503 0.85609524 0.87500007] | 13C NMR | 100 MHz | CDCl3 | 18.5 (CH3), 101.0 (CH2), 105.4 (CH), 108.3 (CH), 120.2 (CH), 124.1 (CH), 130.6 (CH), 132.6 (C), 146.6 (C), 148.0 (C) | null | [(18.5, None, None), (101.0, None, None), (105.4, None, None), (108.3, None, None), (120.2, None, None), (124.1, None, None), (130.6, None, None), (132.6, None, None), (146.6, None, None), (148.0, None, None)] | 10 | 10 | 10 |
10.1021_acscatal.1c00908 | C/C=C/c1ccc(O)c(OC)c1 | 12 | 12 | [0.42970459 0.2730469 0.56557518 0.30781251] | [0.14084148 0.33750002 0.85499062 0.39375001] | 1H NMR | 400 MHz | CDCl3 | 1.86 (dd, J = 6.4, 2.0 Hz, 3H), 3.90 (s, 3H), 5.57 (s, 1H), 6.08 (dq, J = 15.7, 6.5 Hz, 1H), 6.33 (dd, J = 15.8, 1.4 Hz, 1H), 6.81-6.89 (m, 3H) | null | [('dd', ['6.4Hz', '2.0Hz'], '3H', 1.86, 1.86), ('s', [], '3H', 3.9, 3.9), ('s', [], '1H', 5.57, 5.57), ('dq', ['15.7Hz', '6.5Hz'], '1H', 6.08, 6.08), ('dd', ['15.8Hz', '1.4Hz'], '1H', 6.33, 6.33), ('m', [], '3H', 6.89, 6.81)] | 12 | 8 | 12 |
10.1021_acscatal.1c00908 | C/C=C/c1ccc(O)c(OC)c1 | 12 | 12 | [0.42970459 0.2730469 0.56557518 0.30781251] | [0.14084148 0.33750002 0.85499062 0.39375001] | 13C NMR | 100 MHz | CDCl3 | 18.5 (CH3), 55.9 (CH3), 108.0 (CH), 114.5 (CH), 119.4 (CH), 123.5 (CH), 130.7 (C), 130.8 (CH), 144.8 (C), 146.7 (C) | null | [(18.5, None, None), (55.9, None, None), (108.0, None, None), (114.5, None, None), (119.4, None, None), (123.5, None, None), (130.7, None, None), (130.8, None, None), (144.8, None, None), (146.7, None, None)] | 10 | 10 | 10 |
10.1021_acscatal.1c00908 | C/C=C/c1cc(OC)c(O)c(C(=O)NCCO)c1 | 12 | 12 | [0.39822237 0.55937503 0.59595275 0.62343751] | [0.14084148 0.65859376 0.85609524 0.73359379] | 1H NMR | 400 MHz | CDCl3 | 1.87 (dd, J = 6.4, 1.2 Hz, 3H), 2.20 (t, J = 5.0 Hz, 1H), 3.64 (q, J = 5.2 Hz, 2H), 3.86 (q, J = 5.1 Hz, 2H), 3.92 (s, 3H), 6.11 (dq, J = 15.7, 6.6 Hz, 1H), 6.31 (dd, J = 15.6, 1.6 Hz, 1H), 6.99-7.07 (m, 3H), 11.4 (s, 1H) | null | [('dd', ['6.4Hz', '1.2Hz'], '3H', 1.87, 1.87), ('t', ['5.0Hz'], '1H', 2.2, 2.2), ('q', ['5.2Hz'], '2H', 3.64, 3.64), ('q', ['5.1Hz'], '2H', 3.86, 3.86), ('s', [], '3H', 3.92, 3.92), ('dq', ['15.7Hz', '6.6Hz'], '1H', 6.11, 6.11), ('dd', ['15.6Hz', '1.6Hz'], '1H', 6.31, 6.31), ('m', [], '3H', 7.07, 6.99), ('s', [], '1H',... | 17 | 11 | 17 |
10.1021_acscatal.1c00908 | C/C=C/c1cc(OC)c(O)c(C(=O)NCCO)c1 | 12 | 12 | [0.39822237 0.55937503 0.59595275 0.62343751] | [0.14084148 0.65859376 0.85609524 0.73359379] | 13C NMR | 100 MHz | CDCl3 | 18.5 (CH3), 42.4 (CH2), 56.2 (CH3), 62.1 (CH2), 111.7 (CH), 114.7 (C), 116.0 (CH), 124.7 (CH), 129.0 (C), 130.1 (CH), 148.9 (C), 149.7 (C), 170.0 (C) | null | [(18.5, None, None), (42.4, None, None), (56.2, None, None), (62.1, None, None), (111.7, None, None), (114.7, None, None), (116.0, None, None), (124.7, None, None), (129.0, None, None), (130.1, None, None), (148.9, None, None), (149.7, None, None), (170.0, None, None)] | 13 | 13 | 13 |
10.1021_acscatal.1c00908 | COc1ccc2c(c1)CCC=C2C | 13 | 13 | [0.44351255 0.18134766 0.55287182 0.23203125] | [0.13973684 0.26289063 0.85499062 0.29726564] | 1H NMR | 400 MHz | CDCl3 | 2.04 (q, J = 1.6 Hz, 3H), 2.20-2.29 (m, 2H), 2.75 (t, J = 8.0 Hz, 2H), 3.81 (s, 3H), 5.72-5.74 (m, 1H), 6.69-6.77 (m, 2H), 7.16 (d, J = 8.0 Hz, 1H) | null | [('q', ['1.6Hz'], '3H', 2.04, 2.04), ('m', [], '2H', 2.29, 2.2), ('t', ['8.0Hz'], '2H', 2.75, 2.75), ('s', [], '3H', 3.81, 3.81), ('m', [], '1H', 5.74, 5.72), ('m', [], '2H', 6.77, 6.69), ('d', ['8.0Hz'], '1H', 7.16, 7.16)] | 14 | 8 | 14 |
10.1021_acscatal.1c00908 | COc1ccc2c(c1)CCC=C2C | 13 | 13 | [0.44351255 0.18134766 0.55287182 0.23203125] | [0.13973684 0.26289063 0.85499062 0.29726564] | 13C NMR | 100 MHz | CDCl3 | 19.5 (CH3), 23.3 (CH2), 29.0 (CH2), 55.3 (CH3), 110.9 (CH), 113.7 (CH), 123.0 (CH), 124.0 (CH), 129.2 (C), 131.9 (C), 138.2 (C), 158.5 (C) | null | [(19.5, None, None), (23.3, None, None), (29.0, None, None), (55.3, None, None), (110.9, None, None), (113.7, None, None), (123.0, None, None), (124.0, None, None), (129.2, None, None), (131.9, None, None), (138.2, None, None), (158.5, None, None)] | 12 | 12 | 12 |
10.1021_acscatal.1c00908 | CC1=CCOc2ccccc21 | 13 | 13 | [0.46367224 0.47070316 0.53215984 0.52070317] | [0.14028915 0.55156253 0.85499062 0.58593754] | 1H NMR | 400 MHz | CDCl3 | 2.02 (q, J = 1.8 Hz, 3H), 4.75 (sextet, J = 1.7 Hz, 2H), 5.58 (sextet, J = 1.8 Hz, 1H), 6.80 (dd, J = 8.0, 1.2 Hz, 1H), 6.91 (td, J = 7.4, 1.2 Hz, 1H), 6.93-7.18 (m, 2H) | null | [('q', ['1.8Hz'], '3H', 2.02, 2.02), ('hex', ['1.7Hz'], '2H', 4.75, 4.75), ('hex', ['1.8Hz'], '1H', 5.58, 5.58), ('dd', ['8.0Hz', '1.2Hz'], '1H', 6.8, 6.8), ('td', ['7.4Hz', '1.2Hz'], '1H', 6.91, 6.91), ('m', [], '2H', 7.18, 6.93)] | 10 | 7 | 10 |
10.1021_acscatal.1c00908 | CC1=CCOc2ccccc21 | 13 | 13 | [0.46367224 0.47070316 0.53215984 0.52070317] | [0.14028915 0.55156253 0.85499062 0.58593754] | 13C NMR | 100 MHz | CDCl3 | 18.1 (CH3), 65.5 (CH2), 115.8 (CH), 118.5 (CH), 121.2 (CH), 123.6 (CH), 124.4 (C), 129.1 (CH), 130.3 (C), 154.3 (C) | null | [(18.1, None, None), (65.5, None, None), (115.8, None, None), (118.5, None, None), (121.2, None, None), (123.6, None, None), (124.4, None, None), (129.1, None, None), (130.3, None, None), (154.3, None, None)] | 10 | 10 | 10 |
10.1021_acscatal.1c00908 | CCC(c1ccc(OC)cc1)c1ccc(OC)c(OC)c1 | 14 | 14 | [0.42970459 0.18320313 0.56612752 0.27382814] | [0.13973684 0.30546878 0.85499062 0.36015628] | 1H NMR | 400 MHz | CDCl3 | 0.89 (t, J = 7.4 Hz, 3H), 2.01 (quin, J = 7.4 Hz, 2H), 3.68 (t, J = 7.8, 1H), 3.77 (s, 3H), 3.83 (s, 3H), 3.84 (s, 3H), 6.71 (s, 1H), 6.78-6.84 (m, 4H), 7.12-7.16 (m, 2H) | null | [('t', ['7.4Hz'], '3H', 0.89, 0.89), ('p', ['7.4Hz'], '2H', 2.01, 2.01), ('t', "['7.8Hz']", '1H', 3.68, 3.68), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 3.84, 3.84), ('s', [], '1H', 6.71, 6.71), ('m', [], '4H', 6.84, 6.78), ('m', [], '2H', 7.16, 7.12)] | 22 | 11 | 22 |
10.1021_acscatal.1c00908 | CCC(c1ccc(OC)cc1)c1ccc(OC)c(OC)c1 | 14 | 14 | [0.42970459 0.18320313 0.56612752 0.27382814] | [0.13973684 0.30546878 0.85499062 0.36015628] | 13C NMR | 100 MHz | CDCl3 | 12.9 (CH3), 29.0 (CH2), 52.0 (CH), 55.3 (CH3), 55.89 (CH3), 55.94 (CH3), 111.1 (CH), 111.4 (CH), 113.8 (CH), 119.6 (CH), 128.7 (CH), 137.6 (C), 138.3 (C), 147.3 (C), 148.9 (C), 157.9 (C) | null | [(12.9, None, None), (29.0, None, None), (52.0, None, None), (55.3, None, None), (55.89, None, None), (55.94, None, None), (111.1, None, None), (111.4, None, None), (113.8, None, None), (119.6, None, None), (128.7, None, None), (137.6, None, None), (138.3, None, None), (147.3, None, None), (148.9, None, None), (157.9, ... | 18 | 16 | 16 |
10.1021_acscatal.1c00908 | CCC(c1ccc(C(OC)=O)cc1)c1ccc(OC)c(OC)c1 | 14 | 14 | [0.42970459 0.55703126 0.56612752 0.64765629] | [0.13973684 0.67968757 0.85609524 0.73437507] | 1H NMR | 400 MHz | CDCl3 | 0.90 (t, J = 7.2 Hz, 3H), 2.06 (quin, J = 7.5 Hz, 2H), 3.79 (t, J = 7.8, 1H), 3.82 (s, 3H), 3.84 (s, 3H), 3.89 (s, 3H), 6.69 (d, J = 1.2 Hz, 1H), 6.76-6.81 (m, 2H), 7.28-7.31 (m, 2H), 7.93-7.96 (m, 2H) | null | [('t', ['7.2Hz'], '3H', 0.9, 0.9), ('p', ['7.5Hz'], '2H', 2.06, 2.06), ('t', "['7.8Hz']", '1H', 3.79, 3.79), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.89, 3.89), ('d', ['1.2Hz'], '1H', 6.69, 6.69), ('m', [], '2H', 6.81, 6.76), ('m', [], '2H', 7.31, 7.28), ('m', [], '2H', 7.96, 7.93)] | 22 | 11 | 22 |
10.1021_acscatal.1c00908 | CCC(c1ccc(C(OC)=O)cc1)c1ccc(OC)c(OC)c1 | 14 | 14 | [0.42970459 0.55703126 0.56612752 0.64765629] | [0.13973684 0.67968757 0.85609524 0.73437507] | 13C NMR | 100 MHz | CDCl3 | 12.8 (CH3), 28.6 (CH2), 52.1 (CH3), 52.8 (CH), 55.9 (CH3), 111.2 (CH), 111.4 (CH), 119.8 (CH), 127.9 (CH), 128.1 (C), 129.8 (CH), 136.9 (C), 147.6 (C), 149.0 (C), 150.9 (C), 167.1 (C) | null | [(12.8, None, None), (28.6, None, None), (52.1, None, None), (52.8, None, None), (55.9, None, None), (111.2, None, None), (111.4, None, None), (119.8, None, None), (127.9, None, None), (128.1, None, None), (129.8, None, None), (136.9, None, None), (147.6, None, None), (149.0, None, None), (150.9, None, None), (167.1, N... | 19 | 17 | 16 |
10.1021_acscatal.1c00908 | CCC(c1ccc(OC)c(OC)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 15 | 15 | [0.42749531 0.15722656 0.56888912 0.23535158] | [0.13973684 0.26289063 0.85609524 0.34023439] | 1H NMR | 400 MHz | CDCl3 | 0.92 (t, J = 7.4 Hz, 3H), 2.00-2.16 (m, 2H), 3.85 (s, 3H), 3.87 (s, 3H), 3.85-3.88 (m, 1H), 6.68 (d, J = 2.0 Hz, 1H), 6.77 (dd, J = 8.2, 1.8 Hz, 1H), 6.83 (d, J = 8.0 Hz, 1H), 7.66 (s, 2H), 7.70 (s, 1H) | null | [('t', ['7.4Hz'], '3H', 0.92, 0.92), ('m', [], '2H', 2.16, 2.0), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 3.87, 3.87), ('m', [], '1H', 3.88, 3.85), ('d', ['2.0Hz'], '1H', 6.68, 6.68), ('dd', ['8.2Hz', '1.8Hz'], '1H', 6.77, 6.77), ('d', ['8.0Hz'], '1H', 6.83, 6.83), ('s', [], '2H', 7.66, 7.66), ('s', [], '1H', 7.7, ... | 18 | 10 | 18 |
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