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_d3sc03987k | CC(=O)n1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c2c(=O)n(C)c3ccccc3c12 | 2 | 2 | [0.09444664 0.35390626 0.29880486 0.49375002] | [0.30432805 0.3464844 0.90304235 0.38164065] | 1H NMR | 400 MHz | CDCl3 | 7.76 (dd, J = 8.0, 1.1 Hz, 1H), 7.55-7.47 (m, 2H), 7.26-7.21 (m, 5H), 7.08-7.00 (m, 2H), 7.00-6.93 (m, 2H), 3.76 (s, 3H), 2.33 (s, 3H) | null | [('dd', ['8.0Hz', '1.1Hz'], '1H', 7.76, 7.76), ('m', [], '2H', 7.55, 7.47), ('m', [], '5H', 7.26, 7.21), ('m', [], '2H', 7.08, 7.0), ('m', [], '2H', 7.0, 6.93), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 2.33, 2.33)] | 18 | 10 | 18 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c2c(=O)n(C)c3ccccc3c12 | 2 | 2 | [0.09444664 0.35390626 0.29880486 0.49375002] | [0.30432805 0.3464844 0.90304235 0.38164065] | 13C NMR | 100 MHz | CDCl3 | 176.0, 162.8 (d, 1JCF = 250.2 Hz), 162.0 (d, 1JCF = 246.3 Hz), 159.2, 138.3, 133.2, 132.8, 132.7 (d, 3JCF = 8.6 Hz, 2C), 132.6 (d, 3JCF = 8.6 Hz, 2C), 128.5 (d, 4JCF = 3.8 Hz), 126.4 (d, 4JCF = 3.8 Hz), 123.2, 122.3, 121.9, 115.9 (d, 2JCF = 22.0 Hz, 2C), 115.6, 115.1, 114.5 (d, 2JCF = 21.1 Hz, 2C), 113.4, 29.6, 29.4 | null | [(176.0, None, None), (162.8, 'd', 250.2), (162.0, 'd', 246.3), (159.2, None, None), (138.3, None, None), (133.2, None, None), (132.8, None, None), (132.7, 'd', 8.6), (132.6, 'd', 8.6), (128.5, 'd', 3.8), (126.4, 'd', 3.8), (123.2, None, None), (122.3, None, None), (121.9, None, None), (115.9, 'd', 22.0), (115.6, None,... | 26 | 22 | 21 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c2c(=O)n(C)c3ccccc3c12 | 2 | 2 | [0.09444664 0.35390626 0.29880486 0.49375002] | [0.30432805 0.3464844 0.90304235 0.38164065] | 19F NMR | 376 MHz | CDCl3 | -112.4,-116.5 | null | [(-112.4, None, None), (-116.5, None, None)] | 2 | 2 | 2 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c2c(=O)n(C)c3ccccc3c12 | 2 | 2 | [0.0947228 0.67187507 0.31647907 0.81484376] | [0.33249634 0.66640626 0.90138543 0.70234379] | 1H NMR | 400 MHz | CDCl3 | 7.77 (dd, J = 8.0, 1.1 Hz, 1H), 7.61 (d, J = 8.2 Hz, 2H), 7.57-7.49 (m, 4H), 7.42-7.36 (m, 4H), 7.31-7.27 (m, 1H), 3.77 (s, 3H), 2.35 (s, 3H) | null | [('dd', ['8.0Hz', '1.1Hz'], '1H', 7.77, 7.77), ('d', ['8.2Hz'], '2H', 7.61, 7.61), ('m', [], '4H', 7.57, 7.49), ('m', [], '4H', 7.42, 7.36), ('m', [], '1H', 7.31, 7.27), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 2.35, 2.35)] | 18 | 10 | 18 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c2c(=O)n(C)c3ccccc3c12 | 2 | 2 | [0.0947228 0.67187507 0.31647907 0.81484376] | [0.33249634 0.66640626 0.90138543 0.70234379] | 13C NMR | 100 MHz | CDCl3 | 175.6, 159.0, 138.5, 136.2, 133.7, 133.5, 132.8, 131.3, 131.1, 130.9 (q, 2JCF = 32.6 Hz, 2C), 129.2 (q, 2JCF = 32.6 Hz, 2C), 129.0, 125.7 (q, 3JCF = 3.8 Hz, 2C), 124.5 (q, 3JCF = 3.8 Hz, 2C), 124.2 (q, 1JCF = 272.2 Hz), 123.7 (q, 1JCF = 271.3 Hz), 123.5, 122.3, 122.1, 115.7, 114.9, 113.1, 29.7, 29.4 | null | [(175.6, None, None), (159.0, None, None), (138.5, None, None), (136.2, None, None), (133.7, None, None), (133.5, None, None), (132.8, None, None), (131.3, None, None), (131.1, None, None), (130.9, 'q', 32.6), (129.2, 'q', 32.6), (129.0, None, None), (125.7, 'q', 3.8), (124.5, 'q', 3.8), (124.2, 'q', 272.2), (123.7, 'q... | 28 | 24 | 24 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c2c(=O)n(C)c3ccccc3c12 | 2 | 2 | [0.0947228 0.67187507 0.31647907 0.81484376] | [0.33249634 0.66640626 0.90138543 0.70234379] | 19F NMR | 376 MHz | CDCl3 | -63.4,-63.7 | null | [(-63.4, None, None), (-63.7, None, None)] | 6 | 2 | 2 |
10.1039_d3sc03987k | CC(C)(C)C(=O)n1c(C)c(-c2ccccc2)c2c1c1c(n(C)c2=O)cccc1 | 4 | 4 | [0.09444664 0.11601563 0.27063657 0.22695314] | [0.28168296 0.11132813 0.90469937 0.14609375] | 1H NMR | 400 MHz | CDCl3 | 7.71 (d, J = 8.2 Hz, 1H), 7.51-7.43 (m, 6H), 7.41-7.35 (m, 1H), 7.18 (ddd, J = 8.0, 5.0, 3.0 Hz, 1H), 3.80 (s, 3H), 2.58 (s, 3H), 0.82 (s, 9H) | null | [('d', ['8.2Hz'], '1H', 7.71, 7.71), ('m', [], '6H', 7.51, 7.43), ('m', [], '1H', 7.41, 7.35), ('ddd', ['8.0Hz', '5.0Hz', '3.0Hz'], '1H', 7.18, 7.18), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.58, 2.58), ('s', [], '9H', 0.82, 0.82)] | 24 | 10 | 24 |
10.1039_d3sc03987k | CC(C)(C)C(=O)n1c(C)c(-c2ccccc2)c2c1c1c(n(C)c2=O)cccc1 | 4 | 4 | [0.09444664 0.11601563 0.27063657 0.22695314] | [0.28168296 0.11132813 0.90469937 0.14609375] | 13C NMR | 100 MHz | CDCl3 | 189.4, 160.6, 138.0, 133.5, 132.0, 131.0, 130.7, 128.6, 128.2, 127.9, 121.6, 121.3, 118.0, 115.4, 115.0, 114.2, 45.9, 29.0, 27.4, 10.9 | null | [(189.4, None, None), (160.6, None, None), (138.0, None, None), (133.5, None, None), (132.0, None, None), (131.0, None, None), (130.7, None, None), (128.6, None, None), (128.2, None, None), (127.9, None, None), (121.6, None, None), (121.3, None, None), (118.0, None, None), (115.4, None, None), (115.0, None, None), (114... | 24 | 20 | 20 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(C)cc2)c(C)c2c1c1c(n(C)c2=O)cccc1 | 4 | 4 | [0.09444664 0.62734376 0.25241002 0.76796876] | [0.26732263 0.62343751 0.90249011 0.78828129] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 7.8 Hz, 1H), 7.50-7.42 (m, 2H), 7.32-7.27 (m, 4H), 7.19 (ddd, J = 8.1, 5.6, 2.8 Hz, 1H), 3.80 (s, 3H), 2.44 (s, 3H), 2.43 (s, 3H), 2.21 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 7.82, 7.82), ('m', [], '2H', 7.5, 7.42), ('m', [], '4H', 7.32, 7.27), ('ddd', ['8.1Hz', '5.6Hz', '2.8Hz'], '1H', 7.19, 7.19), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 2.21, 2.21)] | 20 | 10 | 20 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(C)cc2)c(C)c2c1c1c(n(C)c2=O)cccc1 | 4 | 4 | [0.09444664 0.62734376 0.25241002 0.76796876] | [0.26732263 0.62343751 0.90249011 0.78828129] | 13C NMR | 100 MHz | CDCl3 | 176.2, 160.4, 138.6, 138.3, 133.8, 132.8, 130.2 (2C), 129.5 (2C), 128.3, 128.0, 122.6, 121.6, 119.2, 116.7, 115.3, 114.0, 29.4, 29.2, 21.4, 10.7 | null | [(176.2, None, None), (160.4, None, None), (138.6, None, None), (138.3, None, None), (133.8, None, None), (132.8, None, None), (130.2, None, None), (129.5, None, None), (128.3, None, None), (128.0, None, None), (122.6, None, None), (121.6, None, None), (119.2, None, None), (116.7, None, None), (115.3, None, None), (114... | 22 | 20 | 20 |
10.1039_d3sc03987k | C(c1ccc(-c2c(C)c3c(=O)n(C)c4ccccc4c3n2C(C)=O)cc1)(F)(F)F | 5 | 5 | [0.0947228 0.35039065 0.26041864 0.49101565] | [0.27698822 0.40937501 0.90469937 0.50937502] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 7.8 Hz, 1H), 7.75 (d, J = 8.2 Hz, 2H), 7.58-7.44 (m, 4H), 7.22 (ddd, J = 8.2, 6.6, 1.6 Hz, 1H), 3.80 (s, 3H), 2.47 (s, 3H), 2.26 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 7.8, 7.8), ('d', ['8.2Hz'], '2H', 7.75, 7.75), ('m', [], '4H', 7.58, 7.44), ('ddd', ['8.2Hz', '6.6Hz', '1.6Hz'], '1H', 7.22, 7.22), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.47, 2.47), ('s', [], '3H', 2.26, 2.26)] | 17 | 9 | 17 |
10.1039_d3sc03987k | C(c1ccc(-c2c(C)c3c(=O)n(C)c4ccccc4c3n2C(C)=O)cc1)(F)(F)F | 5 | 5 | [0.0947228 0.35039065 0.26041864 0.49101565] | [0.27698822 0.40937501 0.90469937 0.50937502] | 13C NMR | 100 MHz | CDCl3 | 175.6, 160.2, 138.5, 134.9, 133.5, 132.1, 130.7, 130.5 (q, 2JCF = 32.6 Hz, 2C), 128.5, 125.7 (q, 3JCF = 2.9 Hz, 2C), 123.9 (q, 1JCF = 272.2 Hz), 122.6, 3 | null | [(175.6, None, None), (160.2, None, None), (138.5, None, None), (134.9, None, None), (133.5, None, None), (132.1, None, None), (130.7, None, None), (130.5, 'q', 32.6), (128.5, None, None), (125.7, 'q', 2.9), (123.9, 'q', 272.2), (122.6, None, None), (3.0, None, None)] | 22 | 20 | 13 |
10.1039_d3sc03987k | C(c1ccc(-c2c(C)c3c(=O)n(C)c4ccccc4c3n2C(C)=O)cc1)(F)(F)F | 5 | 5 | [0.0947228 0.35039065 0.26041864 0.49101565] | [0.27698822 0.40937501 0.90469937 0.50937502] | 19F NMR | 376 MHz | CDCl3 | -63.6 | null | [(-63.6, None, None)] | 3 | 1 | 1 |
10.1039_d3sc03987k | CC(=O)n1c(-c2cccc(OC)c2)c(C)c2c(=O)n(C)c3ccccc3c12 | 6 | 6 | [0.0943776 0.59140627 0.28996775 0.72421881] | [0.30211877 0.58203129 0.90359469 0.76406251] | 1H NMR | 400 MHz | CDCl3 | 7.84 (dd, J = 8.5, 1.4 Hz, 1H), 7.49-7.44 (m, 2H), 7.40 (m, 1H), 7.19 (ddd, J = 8.2, 6.0, 2.3 Hz, 1H), 7.00-6.92 (m, 3H), 3.86 (s, 3H), 3.80 (s, 3H), 2.47 (s, 3H), 2.23 (s, 3H) | null | [('dd', ['8.5Hz', '1.4Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.49, 7.44), ('m', [], '1H', 7.4, 7.4), ('ddd', ['8.2Hz', '6.0Hz', '2.3Hz'], '1H', 7.19, 7.19), ('m', [], '3H', 7.0, 6.92), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.47, 2.47), ('s', [], '3H', 2.23, 2.23)] | 20 | 12 | 20 |
10.1039_d3sc03987k | CC(=O)n1c(-c2cccc(OC)c2)c(C)c2c(=O)n(C)c3ccccc3c12 | 6 | 6 | [0.0943776 0.59140627 0.28996775 0.72421881] | [0.30211877 0.58203129 0.90359469 0.76406251] | 13C NMR | 100 MHz | CDCl3 | 176.1, 160.3, 159.7, 138.3, 133.4, 132.8, 132.6, 129.9, 128.0, 122.6, 122.5, 121.6, 119.4, 116.5, 115.8, 115.3, 114.1, 113.9, 55.3, 29.3, 29.2, 10.7 | null | [(176.1, None, None), (160.3, None, None), (159.7, None, None), (138.3, None, None), (133.4, None, None), (132.8, None, None), (132.6, None, None), (129.9, None, None), (128.0, None, None), (122.6, None, None), (122.5, None, None), (121.6, None, None), (119.4, None, None), (116.5, None, None), (115.8, None, None), (115... | 22 | 22 | 22 |
10.1039_d3sc03987k | CCCc1c(-c2ccccc2)n(C(C)=O)c2c1c(=O)n(C)c1ccccc21 | 7 | 7 | [0.09465375 0.59062503 0.23390732 0.70156251] | [0.08837112 0.58203129 0.90359469 0.76562507] | 1H NMR | 400 MHz | CDCl3 | 7.78 (d, J = 7.8 Hz, 1H), 7.50-7.44 (m, 5H), 7.40-7.36 (m, 2H), 7.19 (ddd, J = 8.1, 5.6, 2.8 Hz, 1H), 3.80 (s, 3H), 2.78-2.74 (m, 2H), 2.20 (s, 3H), 1.69-1.64 (m, 2H), 0.89 (t, J = 7.3 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 7.78, 7.78), ('m', [], '5H', 7.5, 7.44), ('m', [], '2H', 7.4, 7.36), ('ddd', ['8.1Hz', '5.6Hz', '2.8Hz'], '1H', 7.19, 7.19), ('s', [], '3H', 3.8, 3.8), ('m', [], '2H', 2.78, 2.74), ('s', [], '3H', 2.2, 2.2), ('m', [], '2H', 1.69, 1.64), ('t', ['7.3Hz'], '3H', 0.89, 0.89)] | 22 | 12 | 22 |
10.1039_d3sc03987k | CCCc1c(-c2ccccc2)n(C(C)=O)c2c1c(=O)n(C)c1ccccc21 | 7 | 7 | [0.09465375 0.59062503 0.23390732 0.70156251] | [0.08837112 0.58203129 0.90359469 0.76562507] | 13C NMR | 100 MHz | CDCl3 | 176.0, 159.9, 138.3, 133.8, 133.2, 131.5, 130.5 (2C), 128.7 (2C), 128.4, 128.0, 124.4, 122.6, 121.5, 116.2, 115.3, 113.8, 29.30, 29.26, 26.8, 24.7, 14.2 | null | [(176.0, None, None), (159.9, None, None), (138.3, None, None), (133.8, None, None), (133.2, None, None), (131.5, None, None), (130.5, None, None), (128.7, None, None), (128.4, None, None), (128.0, None, None), (124.4, None, None), (122.6, None, None), (121.5, None, None), (116.2, None, None), (115.3, None, None), (113... | 23 | 21 | 21 |
10.1039_d3sc03987k | O(Cc1c(-c2ccccc2)n(C(C)=O)c2c1c(=O)n(C)c1ccccc21)c1ccccc1 | 8 | 8 | [0.0947228 0.37265627 0.266218 0.46796879] | [0.28113062 0.36718754 0.90690863 0.48789065] | 1H NMR | 400 MHz | CDCl3 | 7.81 (dd, J = 8.7, 0.9 Hz, 1H), 7.54-7.48 (m, 4H), 7.47-7.42 (m, 3H), 7.29-7.18 (m, 3H), 7.03-6.98 (m, 2H), 6.93 (ddd, J = 7.1, 7.1, 0.9 Hz, 1H), 5.31 (s, 2H), 3.80 (s, 3H), 2.27 (s, 3H) | null | [('dd', ['8.7Hz', '0.9Hz'], '1H', 7.81, 7.81), ('m', [], '4H', 7.54, 7.48), ('m', [], '3H', 7.47, 7.42), ('m', [], '3H', 7.29, 7.18), ('m', [], '2H', 7.03, 6.98), ('ddd', ['7.1Hz', '7.1Hz', '0.9Hz'], '1H', 6.93, 6.93), ('s', [], '2H', 5.31, 5.31), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.27, 2.27)] | 22 | 13 | 22 |
10.1039_d3sc03987k | O(Cc1c(-c2ccccc2)n(C(C)=O)c2c1c(=O)n(C)c1ccccc21)c1ccccc1 | 8 | 8 | [0.0947228 0.37265627 0.266218 0.46796879] | [0.28113062 0.36718754 0.90690863 0.48789065] | 13C NMR | 100 MHz | CDCl3 | 176.2, 159.6, 158.8, 138.4, 137.3, 133.0, 130.2 (2C), 130.0, 129.3 (2C), 129.2, 128.9 (2C), 128.4, 122.3, 121.8, 120.7, 117.8, 115.6, 115.5, 115.1 (2C), 113.6, 60.7, 29.5, 29.3 | null | [(176.2, None, None), (159.6, None, None), (158.8, None, None), (138.4, None, None), (137.3, None, None), (133.0, None, None), (130.2, None, None), (130.0, None, None), (129.3, None, None), (129.2, None, None), (128.9, None, None), (128.4, None, None), (122.3, None, None), (121.8, None, None), (120.7, None, None), (117... | 27 | 23 | 23 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccccc2)c(CNC(=O)OC(C)(C)C)c2c1c1c(n(C)c2=O)cccc1 | 8 | 8 | [0.0947228 0.63085938 0.28582536 0.73867189] | [0.30129029 0.62421879 0.90469937 0.65937504] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 7.8 Hz, 1H), 7.60-7.41 (m, 7H), 7.23 (ddd, J = 8.4, 5.8, 2.8 Hz, 1H), 6.60 (br s, 1H), 4.39 (d, J = 6.0 Hz, 2H), 3.84 (s, 3H), 2.20 (s, 3H), 1.43 (s, 9H) | null | [('d', ['7.8Hz'], '1H', 7.82, 7.82), ('m', [], '7H', 7.6, 7.41), ('ddd', ['8.4Hz', '5.8Hz', '2.8Hz'], '1H', 7.23, 7.23), ('brs', [], '1H', 6.6, 6.6), ('d', ['6.0Hz'], '2H', 4.39, 4.39), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 2.2, 2.2), ('s', [], '9H', 1.43, 1.43)] | 27 | 12 | 27 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccccc2)c(CNC(=O)OC(C)(C)C)c2c1c1c(n(C)c2=O)cccc1 | 8 | 8 | [0.0947228 0.63085938 0.28582536 0.73867189] | [0.30129029 0.62421879 0.90469937 0.65937504] | 13C NMR | 100 MHz | CDCl3 | 176.2, 160.2, 155.7, 138.2, 134.2, 133.4, 130.5 (2C), 130.0, 129.2, 129.0 (2C), 128.5, 122.5, 122.0, 120.1, 116.1, 115.6, 113.7, 78.6, 35.3, 29.6, 29.4, 28.5 (3C) | null | [(176.2, None, None), (160.2, None, None), (155.7, None, None), (138.2, None, None), (134.2, None, None), (133.4, None, None), (130.5, None, None), (130.0, None, None), (129.2, None, None), (129.0, None, None), (128.5, None, None), (122.5, None, None), (122.0, None, None), (120.1, None, None), (116.1, None, None), (115... | 26 | 22 | 22 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(C)cc2)c(-c2cc(Cl)cc(Cl)c2)c2c(=O)n(C)c3ccccc3c12 | 9 | 9 | [0.3046042 0.13242188 0.48631731 0.26250001] | [0.09223736 0.30195315 0.90469937 0.46640627] | 13C NMR | 100 MHz | CDCl3 | 176.2, 159.0, 139.3, 138.3, 136.2, 134.9, 133.6, 132.6, 130.5 (C2), 129.6 (C4), 128.5, 127.0, 126.7, 122.3, 121.8, 120.9, 115.6, 114.9, 113.3, 29.6, 29.5, 21.4 | null | [(176.2, None, None), (159.0, None, None), (139.3, None, None), (138.3, None, None), (136.2, None, None), (134.9, None, None), (133.6, None, None), (132.6, None, None), (130.5, None, None), (129.6, None, None), (128.5, None, None), (127.0, None, None), (126.7, None, None), (122.3, None, None), (121.8, None, None), (120... | 27 | 23 | 22 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(C)cc2)c(-c2cc(Cl)cc(Cl)c2)c2c(=O)n(C)c3ccccc3c12 | 9 | 9 | [0.3046042 0.13242188 0.48631731 0.26250001] | [0.09223736 0.30195315 0.90469937 0.46640627] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 8.2 Hz, 1H), 7.57-7.45 (m, 2H), 7.33-7.25 (m, 2H), 7.20-7.05 (m, 6H), 3.74 (s, 3H),2.39 (s, 3H), 2.31 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 7.74, 7.74), ('m', [], '2H', 7.57, 7.45), ('m', [], '2H', 7.33, 7.25), ('m', [], '6H', 7.2, 7.05), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 2.39, 2.39), ('s', [], '3H', 2.31, 2.31)] | 20 | 11 | 20 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccc(C)cc2)c(-c2cc(Cl)cc(Cl)c2)c2c(=O)n(C)c3ccccc3c12 | 9 | 9 | [0.3046042 0.13242188 0.48631731 0.26250001] | [0.09223736 0.30195315 0.90469937 0.46640627] | 13C NMR | 100 MHz | CDCl3 | 175.5, 159.1, 138.6, 137.0, 135.1, 133.7, 133.5, 131.2, 130.6 (2C), 129.3 (2C), 128.9 (2C), 128.8, 128.5 (2C), 126.2, 125.6, 122.6, 122.0, 115.7, 115.5, 113.4, 29.8, 29.5, 21.4 | null | [(175.5, None, None), (159.1, None, None), (138.6, None, None), (137.0, None, None), (135.1, None, None), (133.7, None, None), (133.5, None, None), (131.2, None, None), (130.6, None, None), (129.3, None, None), (128.9, None, None), (128.8, None, None), (128.5, None, None), (126.2, None, None), (125.6, None, None), (122... | 27 | 23 | 23 |
10.1039_d3sc03987k | Cc1ccc2c(c1)c1c(c(-c3ccccc3)c(-c3ccccc3)n1C(C)=O)c(=O)n2C | 9 | 9 | [0.09582744 0.52890627 0.2745028 0.62421879] | [0.29190087 0.51718752 0.90580395 0.65820312] | 1H NMR | 400 MHz | CDCl3 | 7.57 (s, 1H), 7.40-7.17 (m, 12H), 3.73 (s, 3H), 2.44 (s, 3H), 2.29 (s, 3H) | null | [('s', [], '1H', 7.57, 7.57), ('m', [], '12H', 7.4, 7.17), ('s', [], '3H', 3.73, 3.73), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.29, 2.29)] | 22 | 12 | 22 |
10.1039_d3sc03987k | Cc1ccc2c(c1)c1c(c(-c3ccccc3)c(-c3ccccc3)n1C(C)=O)c(=O)n2C | 9 | 9 | [0.09582744 0.52890627 0.2745028 0.62421879] | [0.29190087 0.51718752 0.90580395 0.65820312] | 13C NMR | 100 MHz | CDCl3 | 176.4, 159.1, 136.4, 134.1, 132.9, 132.6, 131.1, 131.0 (2C), 130.8 (2C), 129.5, 128.54, 128.52 (2C), 127.3 (2C), 126.8, 124.1, 122.3, 115.4, 113.5, 29.6, 29.3, 21.1 | null | [(176.4, None, None), (159.1, None, None), (136.4, None, None), (134.1, None, None), (132.9, None, None), (132.6, None, None), (131.1, None, None), (131.0, None, None), (130.8, None, None), (129.5, None, None), (128.54, None, None), (128.52, None, None), (127.3, None, None), (126.8, None, None), (124.1, None, None), (1... | 27 | 23 | 21 |
10.1039_d3sc03987k | CC(=O)n1c2c3cc(C(F)(F)F)ccc3n(C)c(=O)c2c(-c2ccccc2)c1-c1ccccc1 | 10 | 10 | [0.09582744 0.12265625 0.28002599 0.21777346] | [0.29687175 0.15351563 0.90469937 0.25234376] | 1H NMR | 400 MHz | CDCl3 | 8.16 (d, J = 0.9 Hz, 1H), 7.72 (dd, J = 8.9, 1.6 Hz, 1H), 7.55 (d, J = 9.2 Hz, 1H), 7.37-7.30 (m, 3H), 7.28-7.23 (m, 7H), 3.77 (s, 3H), 2.27 (s, 3H) | null | [('d', ['0.9Hz'], '1H', 8.16, 8.16), ('dd', ['8.9Hz', '1.6Hz'], '1H', 7.72, 7.72), ('d', ['9.2Hz'], '1H', 7.55, 7.55), ('m', [], '3H', 7.37, 7.3), ('m', [], '7H', 7.28, 7.23), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 2.27, 2.27)] | 19 | 11 | 19 |
10.1039_d3sc03987k | CC(=O)n1c2c3cc(C(F)(F)F)ccc3n(C)c(=O)c2c(-c2ccccc2)c1-c1ccccc1 | 10 | 10 | [0.09582744 0.12265625 0.28002599 0.21777346] | [0.29687175 0.15351563 0.90469937 0.25234376] | 13C NMR | 100 MHz | CDCl3 | 175.9, 159.1, 140.2, 135.1, 132.4, 131.9, 130.9 (2C), 130.6 (2C), 128.9, 128.7 (2C), 127.4 (2C), 127.0, 124.6, 124.4, 124.1 (q, 1JCF = 272.2 Hz), 123.7 (q, 2JCF = 32.6 Hz), 120.0, 119.9 (q, 3JCF = 3.8 Hz), 116.1, 115.7, 113.5, 29.6, 29.5 | null | [(175.9, None, None), (159.1, None, None), (140.2, None, None), (135.1, None, None), (132.4, None, None), (131.9, None, None), (130.9, None, None), (130.6, None, None), (128.9, None, None), (128.7, None, None), (127.4, None, None), (127.0, None, None), (124.6, None, None), (124.4, None, None), (124.1, 'q', 272.2), (123... | 27 | 23 | 23 |
10.1039_d3sc03987k | CC(=O)n1c2c3cc(C(F)(F)F)ccc3n(C)c(=O)c2c(-c2ccccc2)c1-c1ccccc1 | 10 | 10 | [0.09582744 0.12265625 0.28002599 0.21777346] | [0.29687175 0.15351563 0.90469937 0.25234376] | 19F NMR | 376 MHz | CDCl3 | -62.7 | null | [(-62.7, None, None)] | 3 | 1 | 1 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccccc2)c(-c2ccccc2)c2c1c1c(n(C)c2=O)ccc(F)c1 | 10 | 10 | [0.09582744 0.37402347 0.26179944 0.46953128] | [0.27892136 0.40937501 0.90414703 0.48750004] | 1H NMR | 400 MHz | CDCl3 | 7.56 (dd, J = 10.3, 6.0 Hz, 1H), 7.41 (dd, J = 9.2, 5.0 Hz, 1H), 7.36-7.30 (m, 3H), 7.25-7.19 (m, 8H), 3.74 (s, 3H), 2.25 (s, 3H) | null | [('dd', ['10.3Hz', '6.0Hz'], '1H', 7.56, 7.56), ('dd', ['9.2Hz', '5.0Hz'], '1H', 7.41, 7.41), ('m', [], '3H', 7.36, 7.3), ('m', [], '8H', 7.25, 7.19), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 2.25, 2.25)] | 19 | 11 | 19 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccccc2)c(-c2ccccc2)c2c1c1c(n(C)c2=O)ccc(F)c1 | 10 | 10 | [0.09582744 0.37402347 0.26179944 0.46953128] | [0.27892136 0.40937501 0.90414703 0.48750004] | 19F NMR | 376 MHz | CDCl3 | -121.1 | null | [(-121.1, None, None)] | 1 | 1 | 1 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccccc2)c(-c2ccccc2)c2c1c1c(n(C)c2=O)cc(Br)cc1 | 11 | 11 | [0.09582744 0.11933594 0.27063657 0.21406251] | [0.2874823 0.11152344 0.90580395 0.14570313] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 2.3 Hz, 1H), 7.57 (dd, J = 9.2, 2.3 Hz, 1H), 7.37-7.31 (m, 3H), 7.28-7.23 (m, 8H), 3.82 (s, 3H), 2.26 (s, 3H) | null | [('d', ['2.3Hz'], '1H', 7.95, 7.95), ('dd', ['9.2Hz', '2.3Hz'], '1H', 7.57, 7.57), ('m', [], '3H', 7.37, 7.31), ('m', [], '8H', 7.28, 7.23), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 2.26, 2.26)] | 19 | 11 | 19 |
10.1039_d3sc03987k | CC(=O)n1c(-c2ccccc2)c(-c2ccccc2)c2c1c1c(n(C)c2=O)cc(Br)cc1 | 11 | 11 | [0.09582744 0.11933594 0.27063657 0.21406251] | [0.2874823 0.11152344 0.90580395 0.14570313] | 13C NMR | 100 MHz | CDCl3 | 175.9, 158.8, 137.1, 134.9, 132.5, 131.3, 130.9 (2C), 130.7, 130.6 (2C), 128.8, 128.7, 128.6 (2C), 127.4 (2C), 126.9, 124.9, 124.2, 117.0, 116.0, 115.2, 114.7, 29.50, 29.46 | null | [(175.9, None, None), (158.8, None, None), (137.1, None, None), (134.9, None, None), (132.5, None, None), (131.3, None, None), (130.9, None, None), (130.7, None, None), (130.6, None, None), (128.8, None, None), (128.7, None, None), (128.6, None, None), (127.4, None, None), (126.9, None, None), (124.9, None, None), (124... | 26 | 22 | 22 |
10.1039_d3sc03987k | COc1ccc2c3c(c(-c4ccccc4)c(-c4ccccc4)n3C(C)=O)c(=O)n(C)c2c1 | 11 | 11 | [0.09610359 0.33164065 0.2874823 0.44375001] | [0.09168504 0.32519531 0.90469937 0.50937502] | 1H NMR | 400 MHz | CDCl3 | 7.78 (d, J = 8.7 Hz, 1H), 7.36-7.19 (m, 10H), 6.92 (d, J = 2.3 Hz, 1H), 6.83 (dd, J = 8.7, 2.3 Hz, 1H), 3.93 (s, 3H), 3.71 (s, 3H), 2.25 (s, 3H) | null | [('d', ['8.7Hz'], '1H', 7.78, 7.78), ('m', [], '10H', 7.36, 7.19), ('d', ['2.3Hz'], '1H', 6.92, 6.92), ('dd', ['8.7Hz', '2.3Hz'], '1H', 6.83, 6.83), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.71, 3.71), ('s', [], '3H', 2.25, 2.25)] | 22 | 12 | 22 |
10.1039_d3sc03987k | COc1ccc2c3c(c(-c4ccccc4)c(-c4ccccc4)n3C(C)=O)c(=O)n(C)c2c1 | 11 | 11 | [0.09610359 0.33164065 0.2874823 0.44375001] | [0.09168504 0.32519531 0.90469937 0.50937502] | 13C NMR | 100 MHz | CDCl3 | 176.5, 159.7, 159.4, 140.1, 133.33, 133.28, 133.0, 131.0 (2C), 130.6 (2C), 128.5 (2C), 128.4, 127.3 (2C), 126.7, 124.0, 123.8, 113.6, 108.4, 107.5, 100.4, 55.5, 29.5, 29.4 | null | [(176.5, None, None), (159.7, None, None), (159.4, None, None), (140.1, None, None), (133.33, None, None), (133.28, None, None), (133.0, None, None), (131.0, None, None), (130.6, None, None), (128.5, None, None), (128.4, None, None), (127.3, None, None), (126.7, None, None), (124.0, None, None), (123.8, None, None), (1... | 27 | 23 | 22 |
10.1039_d3sc03987k | C1(C=CC=CC=1)/C=C(\C1C2C(=CC(N(C)C=2C=CC=1)=O)NC(=O)C)/C1C=CC=CC=1 | 12 | 12 | [0.09562032 0.13808594 0.23363115 0.2419922 ] | [0.08837112 0.1326172 0.90469937 0.38125001] | 1H NMR | 400 MHz | CDCl3 | 9.32 (br s, 1H), 7.72 (br s, 1H), 7.54 (dd, J = 8.5, 7.6 Hz, 1H), 7.42 (dd, J = 8.5, 1.1 Hz, 1H), 7.30-7.22 (m, 8H), 7.19-7.15 (m, 2H), 7.01 (dd, J = 7.3, 0.9 Hz, 1H), 6.87 (s, 1H), 3.74 (s, 3H), 2.01 (s, 3H) | null | [('brs', [], '1H', 9.32, 9.32), ('brs', [], '1H', 7.72, 7.72), ('dd', ['8.5Hz', '7.6Hz'], '1H', 7.54, 7.54), ('dd', ['8.5Hz', '1.1Hz'], '1H', 7.42, 7.42), ('m', [], '8H', 7.3, 7.22), ('m', [], '2H', 7.19, 7.15), ('dd', ['7.3Hz', '0.9Hz'], '1H', 7.01, 7.01), ('s', [], '1H', 6.87, 6.87), ('s', [], '3H', 3.74, 3.74), ('s'... | 22 | 14 | 22 |
10.1039_d3sc03987k | C1(C=CC=CC=1)/C=C(\C1C2C(=CC(N(C)C=2C=CC=1)=O)NC(=O)C)/C1C=CC=CC=1 | 12 | 12 | [0.09562032 0.13808594 0.23363115 0.2419922 ] | [0.08837112 0.1326172 0.90469937 0.38125001] | 13C NMR | 100 MHz | CDCl3 | 168.1, 162.4, 142.3, 142.1, 141.5, 140.1, 138.1, 135.4, 132.2, 129.6, 129.3 (2C), 129.2 (2C), 128.8 (2C), 128.6 (2C), 128.3, 126.4, 114.8, 113.3, 109.9, 30.0, 25.5 | null | [(168.1, None, None), (162.4, None, None), (142.3, None, None), (142.1, None, None), (141.5, None, None), (140.1, None, None), (138.1, None, None), (135.4, None, None), (132.2, None, None), (129.6, None, None), (129.3, None, None), (129.2, None, None), (128.8, None, None), (128.6, None, None), (128.3, None, None), (126... | 26 | 22 | 21 |
10.1039_d3sc03987k | C1(C=CC=CC=1)C1C2=C3C(=CC=C2)N(C)C(=O)C(C)=C3N(C(=O)C)C=1C1C=CC=CC=1 | 13 | 13 | [0.09568935 0.46132814 0.23487386 0.56679689] | [0.0905804 0.45312504 0.90414703 0.72343753] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.33 (m, 4H), 7.25-7.20 (m, 3H), 7.20-7.14 (m, 5H), 6.85 (d, J = 7.8 Hz, 1H), 3.76 (s, 3H), 2.31 (s, 3H), 1.87 (s, 3H) | null | [('m', [], '4H', 7.42, 7.33), ('m', [], '3H', 7.25, 7.2), ('m', [], '5H', 7.2, 7.14), ('d', ['7.8Hz'], '1H', 6.85, 6.85), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 2.31, 2.31), ('s', [], '3H', 1.87, 1.87)] | 22 | 12 | 22 |
10.1039_d3sc03987k | C1(C=CC=CC=1)C1C2=C3C(=CC=C2)N(C)C(=O)C(C)=C3N(C(=O)C)C=1C1C=CC=CC=1 | 13 | 13 | [0.09568935 0.46132814 0.23487386 0.56679689] | [0.0905804 0.45312504 0.90414703 0.72343753] | 13C NMR | 100 MHz | CDCl3 | 169.2, 162.9, 139.8, 138.0, 137.0, 136.2, 136.0, 131.2, 130.4 (2C), 130.2, 129.5, 129.2 (2C), 128.7 (2C), 128.1 (2C), 127.9, 127.6, 124.9, 119.6, 116.7, 112.7, 30.0, 25.5, 15.6 | null | [(169.2, None, None), (162.9, None, None), (139.8, None, None), (138.0, None, None), (137.0, None, None), (136.2, None, None), (136.0, None, None), (131.2, None, None), (130.4, None, None), (130.2, None, None), (129.5, None, None), (129.2, None, None), (128.7, None, None), (128.1, None, None), (127.9, None, None), (127... | 27 | 23 | 23 |
10.1039_d3sc03987k | Cn1c(=O)cc(Cl)c2ccccc21 | 14 | 14 | [0.0947228 0.39628909 0.20794829 0.47578129] | [0.09168504 0.38867191 0.90359469 0.6171875 ] | 1H NMR | 400 MHz | CDCl3 | 8.03 (dd, J = 8.2, 1.4 Hz, 1H), 7.65 (ddd, J = 8.6, 7.2, 1.4 Hz, 1H), 7.41 (d, J = 8.7 Hz, 1H), 7.33 (ddd, J = 7.6, 7.6, 0.9 Hz, 1H), 6.91 (s, 1H), 3.72 (s, 3H) | null | [('dd', ['8.2Hz', '1.4Hz'], '1H', 8.03, 8.03), ('ddd', ['8.6Hz', '7.2Hz', '1.4Hz'], '1H', 7.65, 7.65), ('d', ['8.7Hz'], '1H', 7.41, 7.41), ('ddd', ['7.6Hz', '7.6Hz', '0.9Hz'], '1H', 7.33, 7.33), ('s', [], '1H', 6.91, 6.91), ('s', [], '3H', 3.72, 3.72)] | 8 | 6 | 8 |
10.1039_d3sc03987k | Cn1c(=O)cc(Cl)c2ccccc21 | 14 | 14 | [0.0947228 0.39628909 0.20794829 0.47578129] | [0.09168504 0.38867191 0.90359469 0.6171875 ] | 13C NMR | 100 MHz | CDCl3 | 160.9, 144.2, 139.7, 131.8, 126.2, 122.6, 121.0, 119.2, 114.3, 29.5 | null | [(160.9, None, None), (144.2, None, None), (139.7, None, None), (131.8, None, None), (126.2, None, None), (122.6, None, None), (121.0, None, None), (119.2, None, None), (114.3, None, None), (29.5, None, None)] | 10 | 10 | 10 |
10.1039_d3sc03987k | N(=[N+]=[N-])c1c2c(cccc2)[n](C)c(=O)c1 | 14 | 14 | [0.0947228 0.67890629 0.20794829 0.75859378] | [0.07787705 0.66640626 0.90304235 0.85234378] | 1H NMR | 400 MHz | CDCl3 | 7.85 (dd, J = 8.2, 1.4 Hz, 1H), 7.63 (ddd, J = 8.5, 7.1, 1.4 Hz, 1H), 7.37 (d, J = 8.2 Hz, 1H), 7.25-7.23 (m, 1H), 6.48 (s, 1H), 3.71 (s, 3H) | null | [('dd', ['8.2Hz', '1.4Hz'], '1H', 7.85, 7.85), ('ddd', ['8.5Hz', '7.1Hz', '1.4Hz'], '1H', 7.63, 7.63), ('d', ['8.2Hz'], '1H', 7.37, 7.37), ('m', [], '1H', 7.25, 7.23), ('s', [], '1H', 6.48, 6.48), ('s', [], '3H', 3.71, 3.71)] | 8 | 6 | 8 |
10.1039_d3sc03987k | N(=[N+]=[N-])c1c2c(cccc2)[n](C)c(=O)c1 | 14 | 14 | [0.0947228 0.67890629 0.20794829 0.75859378] | [0.07787705 0.66640626 0.90304235 0.85234378] | 13C NMR | 100 MHz | CDCl3 | 161.8, 148.4, 140.0, 131.9, 123.9, 122.0, 115.8, 114.2, 106.6, 29.3 | null | [(161.8, None, None), (148.4, None, None), (140.0, None, None), (131.9, None, None), (123.9, None, None), (122.0, None, None), (115.8, None, None), (114.2, None, None), (106.6, None, None), (29.3, None, None)] | 10 | 10 | 10 |
10.1039_d3sc03987k | Cn1c(=O)cc(N)c2ccccc21 | 15 | 15 | [0.0947228 0.37988285 0.20794829 0.45937501] | [0.07180154 0.36738282 0.90469937 0.57382815] | 1H NMR | 400 MHz | CDCl3 | 7.59 (td, J = 7.9, 1.1 Hz, 1H),7.55 (d, J = 7.8 Hz, 1H), 7.37 (d, J = 8.7 Hz, 1H), 7.23 (m, 1H), 5.93 (s, 1H), 4.48 (br s, 2H), 3.67 (s, 3H) | null | [('td', ['7.9Hz', '1.1Hz'], '1H', 7.59, 7.59), ('d', ['7.8Hz'], '1H', 7.55, 7.55), ('d', ['8.7Hz'], '1H', 7.37, 7.37), ('m', [], '1H', 7.23, 7.23), ('s', [], '1H', 5.93, 5.93), ('brs', [], '2H', 4.48, 4.48), ('s', [], '3H', 3.67, 3.67)] | 10 | 7 | 10 |
10.1039_d3sc03987k | Cn1c(=O)cc(N)c2ccccc21 | 15 | 15 | [0.0947228 0.37988285 0.20794829 0.45937501] | [0.07180154 0.36738282 0.90469937 0.57382815] | 13C NMR | 100 MHz | DMSO-d6 | 162.1, 152.0, 140.1, 130.7, 123.0, 120.5, 114.72, 114.67, 93.3, 28.1 | null | [(162.1, None, None), (152.0, None, None), (140.1, None, None), (130.7, None, None), (123.0, None, None), (120.5, None, None), (114.72, None, None), (114.67, None, None), (93.3, None, None), (28.1, None, None)] | 10 | 10 | 10 |
10.1039_d3sc03987k | CC(C)(C)OC(=O)Nc1cc(=O)n(C)c2ccccc12 | 16 | 16 | [0.09479184 0.22265627 0.20850062 0.30195315] | [0.08726648 0.21679689 0.90469937 0.48750004] | 1H NMR | 400 MHz | CDCl3 | 7.65-7.51 (m, 2H), 7.45-7.36 (m, 2H), 7.30-7.22 (m, 1H), 6.93 (br s, 1H), 3.69 (s, 3H), 1.56 (s, 9H) | null | [('m', [], '2H', 7.65, 7.51), ('m', [], '2H', 7.45, 7.36), ('m', [], '1H', 7.3, 7.22), ('brs', [], '1H', 6.93, 6.93), ('s', [], '3H', 3.69, 3.69), ('s', [], '9H', 1.56, 1.56)] | 18 | 8 | 18 |
10.1039_d3sc03987k | CC(C)(C)OC(=O)Nc1cc(=O)n(C)c2ccccc12 | 16 | 16 | [0.09479184 0.22265627 0.20850062 0.30195315] | [0.08726648 0.21679689 0.90469937 0.48750004] | 13C NMR | 100 MHz | CD3OD | 162.9, 151.9, 142.1, 140.1, 131.0, 121.8, 121.0, 115.1, 106.7, 82.1, 29.3, 28.7, 28.3 (3C) | null | [(162.9, None, None), (151.9, None, None), (142.1, None, None), (140.1, None, None), (131.0, None, None), (121.8, None, None), (121.0, None, None), (115.1, None, None), (106.7, None, None), (82.1, None, None), (29.3, None, None), (28.7, None, None), (28.3, None, None)] | 15 | 13 | 13 |
10.1039_d3sc03987k | CC(=O)Nc1c2c(cccc2)n(C)c(=O)c1 | 16 | 16 | [0.0943776 0.65976568 0.20822446 0.73867189] | [0.09223736 0.64531253 0.90249011 0.80859382] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.46 (m, 4H), 7.42 (d, J = 8.7 Hz, 1H), 7.32-7.27 (m, 1H), 3.71 (s, 3H), 2.32 (s, 3H) | null | [('m', [], '4H', 7.66, 7.46), ('d', ['8.7Hz'], '1H', 7.42, 7.42), ('m', [], '1H', 7.32, 7.27), ('s', [], '3H', 3.71, 3.71), ('s', [], '3H', 2.32, 2.32)] | 12 | 8 | 12 |
10.1039_d3sc03987k | CC(=O)Nc1c2c(cccc2)n(C)c(=O)c1 | 16 | 16 | [0.0943776 0.65976568 0.20822446 0.73867189] | [0.09223736 0.64531253 0.90249011 0.80859382] | 13C NMR | 100 MHz | CDCl3 | 171.7, 161.8, 146.7, 140.5, 131.9, 123.4, 123.0, 122.6, 118.4, 115.1, 29.7, 26.3 | null | [(171.7, None, None), (161.8, None, None), (146.7, None, None), (140.5, None, None), (131.9, None, None), (123.4, None, None), (123.0, None, None), (122.6, None, None), (118.4, None, None), (115.1, None, None), (29.7, None, None), (26.3, None, None)] | 12 | 12 | 12 |
10.1039_d3sc03987k | CC(C)(C)C(=O)Nc1c2c(cccc2)n(C)c(=O)c1 | 17 | 17 | [0.09444664 0.22695314 0.20711982 0.30625002] | [0.08671416 0.21757814 0.90414703 0.44531254] | 1H NMR | 400 MHz | CDCl3 | 7.78 (br s, 1H), 7.64-7.59 (m, 2H), 7.48-7.41 (m, 2H), 7.31-7.26 (m, 1H), 3.71 (s, 3H), 1.41 (s, 9H) | null | [('brs', [], '1H', 7.78, 7.78), ('m', [], '2H', 7.64, 7.59), ('m', [], '2H', 7.48, 7.41), ('m', [], '1H', 7.31, 7.26), ('s', [], '3H', 3.71, 3.71), ('s', [], '9H', 1.41, 1.41)] | 18 | 8 | 18 |
10.1039_d3sc03987k | CC(C)(C)C(=O)Nc1c2c(cccc2)n(C)c(=O)c1 | 17 | 17 | [0.09444664 0.22695314 0.20711982 0.30625002] | [0.08671416 0.21757814 0.90414703 0.44531254] | 13C NMR | 100 MHz | CDCl3 | 176.7, 162.7, 140.9, 140.2, 131.0, 121.8, 120.2, 115.6, 115.2, 109.9, 40.5, 29.3, 27.6 (3C) | null | [(176.7, None, None), (162.7, None, None), (140.9, None, None), (140.2, None, None), (131.0, None, None), (121.8, None, None), (120.2, None, None), (115.6, None, None), (115.2, None, None), (109.9, None, None), (40.5, None, None), (29.3, None, None), (27.6, None, None)] | 15 | 13 | 13 |
10.1039_d3sc03987k | C=CC(=O)Nc1ccc(C)cc1C#N | 18 | 18 | [0.09582744 0.12226563 0.26152329 0.18554689] | [0.08726648 0.10937501 0.90525171 0.38046877] | 1H NMR | 400 MHz | CDCl3 | 8.37 (d, J = 8.2 Hz, 1H), 7.63 (br s, 1H), 7.46-7.36 (m, 2H), 6.49 (dd, J = 16.9, 0.9 Hz, 1H), 6.31 (ddd, J = 17.2, 10.3, 0.9 Hz, 1H), 5.87 (dd, J = 10.0, 0.9 Hz, 1H), 2.35 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 8.37, 8.37), ('brs', [], '1H', 7.63, 7.63), ('m', [], '2H', 7.46, 7.36), ('dd', ['16.9Hz', '0.9Hz'], '1H', 6.49, 6.49), ('ddd', ['17.2Hz', '10.3Hz', '0.9Hz'], '1H', 6.31, 6.31), ('dd', ['10.0Hz', '0.9Hz'], '1H', 5.87, 5.87), ('s', [], '3H', 2.35, 2.35)] | 10 | 7 | 10 |
10.1039_d3sc03987k | C=CC(=O)Nc1ccc(C)cc1C#N | 18 | 18 | [0.09582744 0.12226563 0.26152329 0.18554689] | [0.08726648 0.10937501 0.90525171 0.38046877] | 13C NMR | 100 MHz | CDCl3 | 163.5, 137.9, 135.1, 134.4, 132.2, 130.5, 129.2, 121.3, 116.5, 101.9, 20.5 | null | [(163.5, None, None), (137.9, None, None), (135.1, None, None), (134.4, None, None), (132.2, None, None), (130.5, None, None), (129.2, None, None), (121.3, None, None), (116.5, None, None), (101.9, None, None), (20.5, None, None)] | 11 | 11 | 11 |
10.1039_d3sc03987k | C=CC(=O)N(C)c1ccc(C)cc1C#N | 18 | 18 | [0.09610359 0.43632815 0.26235178 0.5105469 ] | [0.27947368 0.43164066 0.90469937 0.5308594 ] | 1H NMR | 400 MHz | CDCl3 | 7.55 (s, 1H), 7.47 (dd, J = 8.2, 1.4 Hz, 1H), 7.20 (d, J = 7.8 Hz, 1H), 6.42 (d, J = 16.9 Hz, 1H), 5.90 (dd, J = 16.7, 10.3 Hz, 1H), 5.57 (d, J = 10.1 Hz, 1H), 3.37 (s, 3H), 2.44 (s, 3H) | null | [('s', [], '1H', 7.55, 7.55), ('dd', ['8.2Hz', '1.4Hz'], '1H', 7.47, 7.47), ('d', ['7.8Hz'], '1H', 7.2, 7.2), ('d', ['16.9Hz'], '1H', 6.42, 6.42), ('dd', ['16.7Hz', '10.3Hz'], '1H', 5.9, 5.9), ('d', ['10.1Hz'], '1H', 5.57, 5.57), ('s', [], '3H', 3.37, 3.37), ('s', [], '3H', 2.44, 2.44)] | 12 | 7 | 12 |
10.1039_d3sc03987k | C=CC(=O)N(C)c1ccc(C)cc1C#N | 18 | 18 | [0.09610359 0.43632815 0.26235178 0.5105469 ] | [0.27947368 0.43164066 0.90469937 0.5308594 ] | 13C NMR | 100 MHz | CDCl3 | 165.4, 143.4, 139.1, 135.0, 134.2, 129.2, 128.8, 127.4, 115.8, 112.2, 36.9, 20.8 | null | [(165.4, None, None), (143.4, None, None), (139.1, None, None), (135.0, None, None), (134.2, None, None), (129.2, None, None), (128.8, None, None), (127.4, None, None), (115.8, None, None), (112.2, None, None), (36.9, None, None), (20.8, None, None)] | 12 | 12 | 12 |
10.1039_d3sc03987k | CC(=O)Nc1c2c(ccc(C)c2)n(C)c(=O)c1 | 19 | 19 | [0.09637975 0.12246094 0.24688682 0.20078125] | [0.08616185 0.1109375 0.90469937 0.38125001] | 1H NMR | 400 MHz | DMSO-d6 | 9.79 (br s, 1H), 7.92 (s, 1H), 7.50-7.41 (m, 2H), 7.24 (s, 1H), 3.55 (s, 3H), 2.41 (s, 3H), 2.22 (s, 3H) | null | [('brs', [], '1H', 9.79, 9.79), ('s', [], '1H', 7.92, 7.92), ('m', [], '2H', 7.5, 7.41), ('s', [], '1H', 7.24, 7.24), ('s', [], '3H', 3.55, 3.55), ('s', [], '3H', 2.41, 2.41), ('s', [], '3H', 2.22, 2.22)] | 14 | 8 | 14 |
10.1039_d3sc03987k | CC(=O)Nc1c2c(ccc(C)c2)n(C)c(=O)c1 | 19 | 19 | [0.09637975 0.12246094 0.24688682 0.20078125] | [0.08616185 0.1109375 0.90469937 0.38125001] | 13C NMR | 100 MHz | DMSO-d6 | 170.0, 162.1, 161.5, 142.6, 141.6, 124.9, 109.1, 108.9, 106.0, 99.1, 55.6, 29.0, 24.3 | null | [(170.0, None, None), (162.1, None, None), (161.5, None, None), (142.6, None, None), (141.6, None, None), (124.9, None, None), (109.1, None, None), (108.9, None, None), (106.0, None, None), (99.1, None, None), (55.6, None, None), (29.0, None, None), (24.3, None, None)] | 13 | 13 | 13 |
10.1039_d3sc03987k | CC(=O)Nc1c2c(ccc(C(F)(F)F)c2)n(C)c(=O)c1 | 20 | 20 | [0.09582744 0.11621095 0.2518577 0.19570314] | [0.27008423 0.11132813 0.90414703 0.20976564] | 1H NMR | 400 MHz | DMSO-d6 | 10.06 (s, 1H), 8.52 (s, 1H), 7.96 (d, J = 9.2 Hz, 1H), 7.73 (d, J = 8.7 Hz, 1H), 7.39 (s, 1H), 3.62 (s, 3H), 2.25 (s, 3H) | null | [('s', [], '1H', 10.06, 10.06), ('s', [], '1H', 8.52, 8.52), ('d', ['9.2Hz'], '1H', 7.96, 7.96), ('d', ['8.7Hz'], '1H', 7.73, 7.73), ('s', [], '1H', 7.39, 7.39), ('s', [], '3H', 3.62, 3.62), ('s', [], '3H', 2.25, 2.25)] | 11 | 7 | 11 |
10.1039_d3sc03987k | CC(=O)Nc1c2c(ccc(C(F)(F)F)c2)n(C)c(=O)c1 | 20 | 20 | [0.09582744 0.11621095 0.2518577 0.19570314] | [0.27008423 0.11132813 0.90414703 0.20976564] | 13C NMR | 100 MHz | DMSO-d6 | 170.3, 161.6, 142.1 (q, 3JCF = 3.8 Hz), 127.20, 127.17, 124.4 (q, 1JCF = 271.5 Hz), 121.9 (q, 2JCF = 32.6 Hz), 120.9, 116.2, 115.1, 109.6, 29.2, 24.4 | null | [(170.3, None, None), (161.6, None, None), (142.1, 'q', 3.8), (127.2, None, None), (127.17, None, None), (124.4, 'q', 271.5), (121.9, 'q', 32.6), (120.9, None, None), (116.2, None, None), (115.1, None, None), (109.6, None, None), (29.2, None, None), (24.4, None, None)] | 13 | 13 | 13 |
10.1039_d3sc03987k | CC(=O)Nc1c2c(ccc(C(F)(F)F)c2)n(C)c(=O)c1 | 20 | 20 | [0.09582744 0.11621095 0.2518577 0.19570314] | [0.27008423 0.11132813 0.90414703 0.20976564] | 19F NMR | 376 MHz | DMSO-d6 | -62.6 | null | [(-62.6, None, None)] | 3 | 1 | 1 |
10.1039_d3sc03987k | C=CC(=O)N(C)c1ccc(F)cc1C#N | 20 | 20 | [0.09555127 0.56796877 0.24799145 0.63906251] | [0.26566569 0.55976567 0.90414703 0.6589844 ] | 1H NMR | 400 MHz | CDCl3 | 7.47 (dd, J = 7.3, 2.3 Hz, 1H), 7.43-7.36 (m, 1H), 7.36-7.30 (m, 1H), 6.45 (d, J = 16.9 Hz, 1H), 5.87 (dd, J = 16.5, 10.5 Hz, 1H), 5.62 (d, J = 10.5 Hz, 1H), 3.38 (s, 3H) | null | [('dd', ['7.3Hz', '2.3Hz'], '1H', 7.47, 7.47), ('m', [], '1H', 7.43, 7.36), ('m', [], '1H', 7.36, 7.3), ('d', ['16.9Hz'], '1H', 6.45, 6.45), ('dd', ['16.5Hz', '10.5Hz'], '1H', 5.87, 5.87), ('d', ['10.5Hz'], '1H', 5.62, 5.62), ('s', [], '3H', 3.38, 3.38)] | 9 | 6 | 9 |
10.1039_d3sc03987k | C=CC(=O)N(C)c1ccc(F)cc1C#N | 20 | 20 | [0.09555127 0.56796877 0.24799145 0.63906251] | [0.26566569 0.55976567 0.90414703 0.6589844 ] | 13C NMR | 100 MHz | CDCl3 | 165.3, 161.0 (d, 1JCF = 253.0 Hz), 142.4, 131.5 (d, 3JCF = 8.6 Hz), 129.5, 127.0, 121.8 (d, 2JCF = 22.0 Hz), 120.7 (d, 2JCF = 25.9 Hz), 114.5, 114.1 (d, 3JCF = 9.6 Hz), 37.0 | null | [(165.3, None, None), (161.0, 'd', 253.0), (142.4, None, None), (131.5, 'd', 8.6), (129.5, None, None), (127.0, None, None), (121.8, 'd', 22.0), (120.7, 'd', 25.9), (114.5, None, None), (114.1, 'd', 9.6), (37.0, None, None)] | 11 | 11 | 11 |
10.1039_d3sc03987k | C=CC(=O)N(C)c1ccc(F)cc1C#N | 20 | 20 | [0.09555127 0.56796877 0.24799145 0.63906251] | [0.26566569 0.55976567 0.90414703 0.6589844 ] | 19F NMR | 376 MHz | CDCl3 | -110.6 | null | [(-110.6, None, None)] | 1 | 1 | 1 |
10.1039_d3sc03987k | C=CC(=O)Nc1cc(Br)ccc1C#N | 21 | 21 | [0.09617264 0.34023439 0.2573809 0.41601566] | [0.09168504 0.3230469 0.90469937 0.46640627] | 1H NMR | 400 MHz | CDCl3 | 8.48 (d, J = 9.6 Hz, 1H), 7.75-7.69 (m, 2H), 7.65 (br s, 1H), 6.51 (dd, J = 16.9, 0.9 Hz, 1H), 6.31 (dd, J = 16.9, 10.1 Hz, 1H), 5.91 (d, J = 10.5 Hz, 1H) | null | [('d', ['9.6Hz'], '1H', 8.48, 8.48), ('m', [], '2H', 7.75, 7.69), ('brs', [], '1H', 7.65, 7.65), ('dd', ['16.9Hz', '0.9Hz'], '1H', 6.51, 6.51), ('dd', ['16.9Hz', '10.1Hz'], '1H', 6.31, 6.31), ('d', ['10.5Hz'], '1H', 5.91, 5.91)] | 7 | 6 | 7 |
10.1039_d3sc03987k | C=CC(=O)Nc1cc(Br)ccc1C#N | 21 | 21 | [0.09617264 0.34023439 0.2573809 0.41601566] | [0.09168504 0.3230469 0.90469937 0.46640627] | 13C NMR | 100 MHz | CDCl3 | 163.5, 139.5, 137.4, 134.4, 130.2, 129.9, 122.6, 116.4, 115.0, 103.4 | null | [(163.5, None, None), (139.5, None, None), (137.4, None, None), (134.4, None, None), (130.2, None, None), (129.9, None, None), (122.6, None, None), (116.4, None, None), (115.0, None, None), (103.4, None, None)] | 10 | 10 | 10 |
10.1039_d3sc03987k | C=CC(=O)N(C)c1cc(Br)ccc1C#N | 21 | 21 | [0.09610359 0.52890627 0.2573809 0.59921877] | [0.27560743 0.51757816 0.90414703 0.61601565] | 1H NMR | 400 MHz | CDCl3 | 7.87 (d, J = 2.3 Hz, 1H), 7.79 (dd, J = 8.2, 2.3 Hz, 1H), 7.20 (d, J = 8.7 Hz, 1H), 6.45 (dd, J = 16.9, 1.4 Hz, 1H), 5.89 (br s, 1H), 5.63 (d, J = 8.7 Hz, 1H), 3.38 (s, 3H) | null | [('d', ['2.3Hz'], '1H', 7.87, 7.87), ('dd', ['8.2Hz', '2.3Hz'], '1H', 7.79, 7.79), ('d', ['8.7Hz'], '1H', 7.2, 7.2), ('dd', ['16.9Hz', '1.4Hz'], '1H', 6.45, 6.45), ('brs', [], '1H', 5.89, 5.89), ('d', ['8.7Hz'], '1H', 5.63, 5.63), ('s', [], '3H', 3.38, 3.38)] | 9 | 6 | 9 |
10.1039_d3sc03987k | C=CC(=O)N(C)c1cc(Br)ccc1C#N | 21 | 21 | [0.09610359 0.52890627 0.2573809 0.59921877] | [0.27560743 0.51757816 0.90414703 0.61601565] | 13C NMR | 100 MHz | CDCl3 | 165.1, 145.0, 137.4, 136.4, 130.8, 129.6, 127.0, 121.9, 114.4, 114.2, 36.9 | null | [(165.1, None, None), (145.0, None, None), (137.4, None, None), (136.4, None, None), (130.8, None, None), (129.6, None, None), (127.0, None, None), (121.9, None, None), (114.4, None, None), (114.2, None, None), (36.9, None, None)] | 11 | 11 | 11 |
10.1039_d3sc03987k | CC(=O)Nc1cc(=O)n(C)c2cc(Br)ccc12 | 21 | 21 | [0.09575839 0.70625004 0.24274443 0.78593753] | [0.25986633 0.70937501 0.90469937 0.80781254] | 1H NMR | 400 MHz | DMSO-d6 | 9.82 (s, 1H), 8.31 (d, J = 1.8 Hz, 1H), 7.75 (dd, J = 9.2, 2.3 Hz, 1H), 7.45 (d, J = 8.7 Hz, 1H), 7.27 (s, 1H), 3.51 (s, 3H), 2.17 (s, 3H) | null | [('s', [], '1H', 9.82, 9.82), ('d', ['1.8Hz'], '1H', 8.31, 8.31), ('dd', ['9.2Hz', '2.3Hz'], '1H', 7.75, 7.75), ('d', ['8.7Hz'], '1H', 7.45, 7.45), ('s', [], '1H', 7.27, 7.27), ('s', [], '3H', 3.51, 3.51), ('s', [], '3H', 2.17, 2.17)] | 11 | 7 | 11 |
10.1039_d3sc03987k | CC(=O)Nc1cc(=O)n(C)c2cc(Br)ccc12 | 21 | 21 | [0.09575839 0.70625004 0.24274443 0.78593753] | [0.25986633 0.70937501 0.90469937 0.80781254] | 13C NMR | 100 MHz | DMSO-d6 | 170.2, 161.3, 141.5, 138.9, 133.5, 125.3, 117.4, 116.8, 113.9, 109.4, 29.0, 24.4 | null | [(170.2, None, None), (161.3, None, None), (141.5, None, None), (138.9, None, None), (133.5, None, None), (125.3, None, None), (117.4, None, None), (116.8, None, None), (113.9, None, None), (109.4, None, None), (29.0, None, None), (24.4, None, None)] | 12 | 12 | 12 |
10.1039_d3sc03987k | C=CC(=O)Nc1cc(OC)ccc1C#N | 22 | 22 | [0.09610359 0.11875 0.27339817 0.18242189] | [0.29079621 0.10957032 0.90469937 0.20996096] | 1H NMR | 400 MHz | CDCl3 | 8.22 (d, J = 2.3 Hz, 1H), 7.69 (br s, 1H), 7.49 (d, J = 8.7 Hz, 1H), 6.71 (dd, J = 8.7, 2.8 Hz, 1H), 6.50 (dd, J = 16.9, 0.9 Hz, 1H), 6.31 (dd, J = 16.9, 10.1 Hz, 1H), 5.89 (dd, J = 10.1, 0.9 Hz, 1H), 3.89 (s, 3H) | null | [('d', ['2.3Hz'], '1H', 8.22, 8.22), ('brs', [], '1H', 7.69, 7.69), ('d', ['8.7Hz'], '1H', 7.49, 7.49), ('dd', ['8.7Hz', '2.8Hz'], '1H', 6.71, 6.71), ('dd', ['16.9Hz', '0.9Hz'], '1H', 6.5, 6.5), ('dd', ['16.9Hz', '10.1Hz'], '1H', 6.31, 6.31), ('dd', ['10.1Hz', '0.9Hz'], '1H', 5.89, 5.89), ('s', [], '3H', 3.89, 3.89)] | 10 | 7 | 10 |
10.1039_d3sc03987k | C=CC(=O)Nc1cc(OC)ccc1C#N | 22 | 22 | [0.09610359 0.11875 0.27339817 0.18242189] | [0.29079621 0.10957032 0.90469937 0.20996096] | 13C NMR | 100 MHz | CDCl3 | 164.1, 163.7, 142.3, 133.3, 130.5, 129.5, 116.8, 111.6, 105.5, 93.1, 55.7 | null | [(164.1, None, None), (163.7, None, None), (142.3, None, None), (133.3, None, None), (130.5, None, None), (129.5, None, None), (116.8, None, None), (111.6, None, None), (105.5, None, None), (93.1, None, None), (55.7, None, None)] | 11 | 11 | 11 |
10.1039_d3sc03987k | COc1ccc2c(NC(C)=O)cc(=O)n(C)c2c1 | 22 | 22 | [0.09582744 0.50390629 0.25848553 0.58359377] | [0.09223736 0.49531254 0.90414703 0.63671875] | 1H NMR | 400 MHz | DMSO-d6 | 9.77 (s, 1H), 8.01 (d, J = 8.7 Hz, 1H), 7.10 (s, 1H), 6.96-6.89 (m, 2H), 3.90 (s, 3H), 3.56 (s, 3H), 2.20 (s, 3H) | null | [('s', [], '1H', 9.77, 9.77), ('d', ['8.7Hz'], '1H', 8.01, 8.01), ('s', [], '1H', 7.1, 7.1), ('m', [], '2H', 6.96, 6.89), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 3.56, 3.56), ('s', [], '3H', 2.2, 2.2)] | 14 | 8 | 14 |
10.1039_d3sc03987k | COc1ccc2c(NC(C)=O)cc(=O)n(C)c2c1 | 22 | 22 | [0.09582744 0.50390629 0.25848553 0.58359377] | [0.09223736 0.49531254 0.90414703 0.63671875] | 13C NMR | 100 MHz | DMSO-d6 | 170.0, 162.0, 161.5, 142.6, 141.6, 124.9, 109.1, 108.9, 106.0, 99.1, 55.6, 28.9, 24.3 | null | [(170.0, None, None), (162.0, None, None), (161.5, None, None), (142.6, None, None), (141.6, None, None), (124.9, None, None), (109.1, None, None), (108.9, None, None), (106.0, None, None), (99.1, None, None), (55.6, None, None), (28.9, None, None), (24.3, None, None)] | 13 | 13 | 13 |
10.1039_d3sc03987k | Cc1c(O)c2ccccc2n(C)c1=O | 23 | 23 | [0.0947228 0.38789063 0.21733774 0.46679691] | [0.23445963 0.38867191 0.90469937 0.48789065] | 1H NMR | 400 MHz | DMSO-d6 | 10.08 (s, 1H), 7.95 (dd, J = 8.2, 1.4 Hz, 1H), 7.53 (t, J = 7.8 Hz, 1H), 7.42 (d, J = 8.2 Hz, 1H), 7.21 (t, J = 7.6 Hz, 1H), 3.56 (s, 3H), 2.03 (s, 3H) | null | [('s', [], '1H', 10.08, 10.08), ('dd', ['8.2Hz', '1.4Hz'], '1H', 7.95, 7.95), ('t', ['7.8Hz'], '1H', 7.53, 7.53), ('d', ['8.2Hz'], '1H', 7.42, 7.42), ('t', ['7.6Hz'], '1H', 7.21, 7.21), ('s', [], '3H', 3.56, 3.56), ('s', [], '3H', 2.03, 2.03)] | 11 | 7 | 11 |
10.1039_d3sc03987k | Cc1c(O)c2ccccc2n(C)c1=O | 23 | 23 | [0.0947228 0.38789063 0.21733774 0.46679691] | [0.23445963 0.38867191 0.90469937 0.48789065] | 13C NMR | 100 MHz | DMSO-d6 | 163.0, 155.9, 138.1, 130.0, 122.8, 121.2, 116.2, 114.1, 106.4, 29.1, 10.3 | null | [(163.0, None, None), (155.9, None, None), (138.1, None, None), (130.0, None, None), (122.8, None, None), (121.2, None, None), (116.2, None, None), (114.1, None, None), (106.4, None, None), (29.1, None, None), (10.3, None, None)] | 11 | 11 | 11 |
10.1039_d3sc03987k | O(c1c(C)c(=O)n(C)c2ccccc12)S(=O)(=O)C(F)(F)F | 23 | 23 | [0.09486087 0.62265631 0.2174758 0.70156251] | [0.08726648 0.62343751 0.90469937 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 7.81 (dd, J = 8.0, 1.1 Hz, 1H), 7.65 (ddd, J = 8.5, 7.1, 1.4 Hz, 1H), 7.44 (d, J = 8.7 Hz, 1H), 7.35 (dd, J = 7.3, 0.9 Hz, 1H), 3.78 (s, 3H), 2.34 (s, 3H) | null | [('dd', ['8.0Hz', '1.1Hz'], '1H', 7.81, 7.81), ('ddd', ['8.5Hz', '7.1Hz', '1.4Hz'], '1H', 7.65, 7.65), ('d', ['8.7Hz'], '1H', 7.44, 7.44), ('dd', ['7.3Hz', '0.9Hz'], '1H', 7.35, 7.35), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 2.34, 2.34)] | 10 | 6 | 10 |
10.1039_d3sc03987k | O(c1c(C)c(=O)n(C)c2ccccc12)S(=O)(=O)C(F)(F)F | 23 | 23 | [0.09486087 0.62265631 0.2174758 0.70156251] | [0.08726648 0.62343751 0.90469937 0.82968756] | 13C NMR | 100 MHz | CDCl3 | 162.4, 149.6, 138.1, 131.3, 123.3, 122.9, 122.7, 118.5 (q, 3JCF = 320.1 Hz), 115.7, 114.3, 30.4, 12.3 | null | [(162.4, None, None), (149.6, None, None), (138.1, None, None), (131.3, None, None), (123.3, None, None), (122.9, None, None), (122.7, None, None), (118.5, 'q', 320.1), (115.7, None, None), (114.3, None, None), (30.4, None, None), (12.3, None, None)] | 12 | 12 | 12 |
10.1039_d3sc03987k | O(c1c(C)c(=O)n(C)c2ccccc12)S(=O)(=O)C(F)(F)F | 23 | 23 | [0.09486087 0.62265631 0.2174758 0.70156251] | [0.08726648 0.62343751 0.90469937 0.82968756] | 19F NMR | 376 MHz | CDCl3 | -73.7 | null | [(-73.7, None, None)] | 3 | 1 | 1 |
10.1039_c8cc02589d | CC=C=C(c1ccccc1)C(C)O | 2 | 2 | [0.14565849 0.50078128 0.30099069 0.61093756] | [0.14317096 0.63203129 0.86123693 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 7.41 (d, J = 7.6 Hz, 2H), 7.30 (dd, J = 7.6, 7.6 Hz, 2H), 7.19 (t, J = 7.6 Hz, 1H), 5.62 (q, J = 6.8 Hz, 1H), 4.79 (q, J = 6.0 Hz, 1H), 2.20-2.03 (m, 1H), 1.83-1.75 (m, 3H), 1.44-1.34 (m, 3H) | null | [('d', ['7.6Hz'], '2H', 7.41, 7.41), ('dd', ['7.6Hz', '7.6Hz'], '2H', 7.3, 7.3), ('t', ['7.6Hz'], '1H', 7.19, 7.19), ('q', ['6.8Hz'], '1H', 5.62, 5.62), ('q', ['6.0Hz'], '1H', 4.79, 4.79), ('m', [], '1H', 2.2, 2.03), ('m', [], '3H', 1.83, 1.75), ('m', [], '3H', 1.44, 1.34)] | 14 | 8 | 14 |
10.1039_c8cc02589d | [C-]#[N+]C1=C(c2ccccc2)OC(C)(C=C)C1 | 3 | 3 | [0.15588498 0.73281251 0.29795037 0.82656251] | [0.14317096 0.84375007 0.86344805 0.88437506] | 1H NMR | 400 MHz | CDCl3 | 7.97 (dd, J = 8.0, 1.6 Hz, 2H), 7.48-7.41 (m, 3H), 6.01 (dd, J = 10.8, 17.2 Hz, 1H), 5.32 (d, J = 17.2 Hz, 1H), 5.18 (d, J = 10.8 Hz, 1H), 3.05 (d, J = 14.4 Hz, 1H), 2.92 (d, J = 14.4 Hz, 1H), 1.59 (s, 3H) | null | [('dd', ['8.0Hz', '1.6Hz'], '2H', 7.97, 7.97), ('m', [], '3H', 7.48, 7.41), ('dd', ['10.8Hz', '17.2Hz'], '1H', 6.01, 6.01), ('d', ['17.2Hz'], '1H', 5.32, 5.32), ('d', ['10.8Hz'], '1H', 5.18, 5.18), ('d', ['14.4Hz'], '1H', 3.05, 3.05), ('d', ['14.4Hz'], '1H', 2.92, 2.92), ('s', [], '3H', 1.59, 1.59)] | 13 | 7 | 13 |
10.1039_c8cc02589d | [C-]#[N+]C1=C(c2ccccc2)OC(C)(C=C)C1 | 3 | 3 | [0.15588498 0.73281251 0.29795037 0.82656251] | [0.14317096 0.84375007 0.86344805 0.88437506] | 13C NMR | 100 MHz | CDCl3 | 165.7, 140.2, 131.3, 128.6, 128.2, 127.1, 117.8, 113.7, 88.3, 78.4, 43.4, 26.1 | null | [(165.7, None, None), (140.2, None, None), (131.3, None, None), (128.6, None, None), (128.2, None, None), (127.1, None, None), (117.8, None, None), (113.7, None, None), (88.3, None, None), (78.4, None, None), (43.4, None, None), (26.1, None, None)] | 14 | 12 | 12 |
10.1039_c8cc02589d | [C-]#[N+]C(C(c1ccccc1)=O)CC=C(C)CO | 4 | 4 | [0.15560859 0.33417969 0.27556265 0.47187504] | [0.14317096 0.48945317 0.86013137 0.68632815] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 7.6 Hz, 2H), 7.66 (t, J = 7.6 Hz, 1H), 7.53 (dd, J = 7.6, 7.6 Hz, 2H), 5.52 (t, J = 7.2 Hz, 1H), 4.37 (t, J = 7.2 Hz, 1H), 4.04-4.02 (m, 2H), 2.81-2.75 (m, 2H), 1.86-1.79 (m, 1H), 1.68 (s, 3H) | null | [('d', ['7.6Hz'], '2H', 7.97, 7.97), ('t', ['7.6Hz'], '1H', 7.66, 7.66), ('dd', ['7.6Hz', '7.6Hz'], '2H', 7.53, 7.53), ('t', ['7.2Hz'], '1H', 5.52, 5.52), ('t', ['7.2Hz'], '1H', 4.37, 4.37), ('m', [], '2H', 4.04, 4.02), ('m', [], '2H', 2.81, 2.75), ('m', [], '1H', 1.86, 1.79), ('s', [], '3H', 1.68, 1.68)] | 15 | 9 | 15 |
10.1039_c8cc02589d | [C-]#[N+]C(C(c1ccccc1)=O)CC=C(C)CO | 4 | 4 | [0.15560859 0.33417969 0.27556265 0.47187504] | [0.14317096 0.48945317 0.86013137 0.68632815] | 13C NMR | 100 MHz | CDCl3 | 190.3, 140.2, 134.6, 134.0, 129.1, 128.8, 118.1, 117.1, 67.9, 39.8, 27.9, 13.9 | null | [(190.3, None, None), (140.2, None, None), (134.6, None, None), (134.0, None, None), (129.1, None, None), (128.8, None, None), (118.1, None, None), (117.1, None, None), (67.9, None, None), (39.8, None, None), (27.9, None, None), (13.9, None, None)] | 14 | 12 | 12 |
10.1039_c8cc02589d | [C-]#[N+]C(C(c1ccccc1)=O)CC=C(C)CO | 5 | 5 | [0.15560859 0.33203125 0.27943213 0.46953128] | [0.14317096 0.48750004 0.86013137 0.68281254] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 8.0 Hz, 2H), 7.66 (t, J = 7.6 Hz, 1H), 7.53 (dd, J = 8.0, 7.6 Hz, 2H), 5.36 (t, J = 8.0 Hz, 1H), 4.36 (t, J = 6.8 Hz, 1H), 4.16-4.12 (m, 2H), 2.90-2.75 (m, 2H), 1.84 (s, 3H), 1.69-1.64 (m, 1H) | null | [('d', ['8.0Hz'], '2H', 7.98, 7.98), ('t', ['7.6Hz'], '1H', 7.66, 7.66), ('dd', ['8.0Hz', '7.6Hz'], '2H', 7.53, 7.53), ('t', ['8.0Hz'], '1H', 5.36, 5.36), ('t', ['6.8Hz'], '1H', 4.36, 4.36), ('m', [], '2H', 4.16, 4.12), ('m', [], '2H', 2.9, 2.75), ('s', [], '3H', 1.84, 1.84), ('m', [], '1H', 1.69, 1.64)] | 15 | 9 | 15 |
10.1039_c8cc02589d | [C-]#[N+]C(C(c1ccccc1)=O)CC=C(C)CO | 5 | 5 | [0.15560859 0.33203125 0.27943213 0.46953128] | [0.14317096 0.48750004 0.86013137 0.68281254] | 13C NMR | 100 MHz | CDCl3 | 190.2, 140.4, 134.6, 134.0, 129.1, 128.8, 120.9, 117.4, 61.4, 40.2, 27.8, 21.6 | null | [(190.2, None, None), (140.4, None, None), (134.6, None, None), (134.0, None, None), (129.1, None, None), (128.8, None, None), (120.9, None, None), (117.4, None, None), (61.4, None, None), (40.2, None, None), (27.8, None, None), (21.6, None, None)] | 14 | 12 | 12 |
10.1039_c8cc02589d | C=C=C(C)CC(C#N)C(=O)c1ccccc1 | 6 | 6 | [0.15616138 0.12246094 0.27915575 0.24414064] | [0.14151261 0.25937502 0.86123693 0.45625001] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 8.4 Hz, 2H), 7.65 (t, J = 6.8 Hz, 1H), 7.52 (dd, J = 8.4, 6.8 Hz, 2H), 4.85-4.77 (m, 1H), 4.74-4.66 (m, 1H), 4.46 (dd, J = 8.0, 6.0 Hz, 1H), 2.78-2.67 (m, 1H), 2.60-2.50 (m, 1H), 1.78 (t, J = 2.8 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.98, 7.98), ('t', ['6.8Hz'], '1H', 7.65, 7.65), ('dd', ['8.4Hz', '6.8Hz'], '2H', 7.52, 7.52), ('m', [], '1H', 4.85, 4.77), ('m', [], '1H', 4.74, 4.66), ('dd', ['8.0Hz', '6.0Hz'], '1H', 4.46, 4.46), ('m', [], '1H', 2.78, 2.67), ('m', [], '1H', 2.6, 2.5), ('t', ['2.8Hz'], '3H', 1.78, 1.78)] | 13 | 7 | 13 |
10.1039_c8cc02589d | C=C=C(C)CC(C#N)C(=O)c1ccccc1 | 6 | 6 | [0.15616138 0.12246094 0.27915575 0.24414064] | [0.14151261 0.25937502 0.86123693 0.45625001] | 13C NMR | 100 MHz | CDCl3 | 205.4, 189.9, 134.4, 134.2, 129.0, 128.7, 117.2, 95.3, 77.9, 37.7, 32.4, 18.8 | null | [(205.4, None, None), (189.9, None, None), (134.4, None, None), (134.2, None, None), (129.0, None, None), (128.7, None, None), (117.2, None, None), (95.3, None, None), (77.9, None, None), (37.7, None, None), (32.4, None, None), (18.8, None, None)] | 14 | 12 | 12 |
10.1039_c8cc02589d | c1(C2=C(C#N)CC(c3ccccc3)(C=C)O2)ccccc1 | 7 | 7 | [0.15588498 0.1584961 0.31011163 0.26171877] | [0.14372375 0.31074219 0.86013137 0.50781254] | 1H NMR | 400 MHz | CDCl3 | 8.07 (dd, J = 8.0, 1.6 Hz, 2H), 7.53-7.45 (m, 3H), 7.45-7.30 (m, 5H), 6.19 (dd, J = 10.4, 17.6 Hz, 1H), 5.31 (d, J = 17.6 Hz, 1H), 5.27 (d, J = 10.4 Hz, 1H), 3.44 (d, J = 14.4 Hz, 1H), 3.39 (d, J = 14.4 Hz, 1H) | null | [('dd', ['8.0Hz', '1.6Hz'], '2H', 8.07, 8.07), ('m', [], '3H', 7.53, 7.45), ('m', [], '5H', 7.45, 7.3), ('dd', ['10.4Hz', '17.6Hz'], '1H', 6.19, 6.19), ('d', ['17.6Hz'], '1H', 5.31, 5.31), ('d', ['10.4Hz'], '1H', 5.27, 5.27), ('d', ['14.4Hz'], '1H', 3.44, 3.44), ('d', ['14.4Hz'], '1H', 3.39, 3.39)] | 15 | 9 | 15 |
10.1039_c8cc02589d | c1(C2=C(C#N)CC(c3ccccc3)(C=C)O2)ccccc1 | 7 | 7 | [0.15588498 0.1584961 0.31011163 0.26171877] | [0.14372375 0.31074219 0.86013137 0.50781254] | 13C NMR | 100 MHz | CDCl3 | 165.4, 142.5, 139.6, 131.5, 128.8, 128.7, 128.04, 127.98, 127.1, 125.0, 117.4, 114.7, 91.2, 78.8, 44.1 | null | [(165.4, None, None), (142.5, None, None), (139.6, None, None), (131.5, None, None), (128.8, None, None), (128.7, None, None), (128.04, None, None), (127.98, None, None), (127.1, None, None), (125.0, None, None), (117.4, None, None), (114.7, None, None), (91.2, None, None), (78.8, None, None), (44.1, None, None)] | 19 | 15 | 15 |
10.1039_c8cc02589d | C=CC1(OC(C2C=CC=CC=2)=C(C#N)C1)P(C1C=CC=CC=1)(C1C=CC=CC=1)=O | 7 | 7 | [0.15588498 0.57421879 0.3479773 0.67734381] | [0.14317096 0.72734378 0.86068413 0.89765629] | 1H NMR | 600 MHz | CDCl3 | 8.03 (dd, J = 10.8, 7.6 Hz, 2H), 7.87 (dd, J = 10.8, 7.6 Hz, 2H), 7.84 (d, J = 7.6 Hz, 2H), 7.59 (t, J = 7.6 Hz, 1H), 7.56-7.45 (m, 6H), 7.38 (ddd, J = 7.6, 7.6, 3.2 Hz, 2H), 6.20 (ddd, J = 17.2, 10.8, 3.6 Hz, 1H), 5.42 (dd, J = 17.2, 3.6 Hz, 1H), 5.33 (dd, J = 10.8, 3.6 Hz, 1H), 3.68 (dd, J = 15.0, 19.2 Hz, 1H), 3.16 ... | null | [('dd', ['10.8Hz', '7.6Hz'], '2H', 8.03, 8.03), ('dd', ['10.8Hz', '7.6Hz'], '2H', 7.87, 7.87), ('d', ['7.6Hz'], '2H', 7.84, 7.84), ('t', ['7.6Hz'], '1H', 7.59, 7.59), ('m', [], '6H', 7.56, 7.45), ('ddd', ['7.6Hz', '7.6Hz', '3.2Hz'], '2H', 7.38, 7.38), ('ddd', ['17.2Hz', '10.8Hz', '3.6Hz'], '1H', 6.2, 6.2), ('dd', ['17.... | 20 | 9 | 20 |
10.1039_c8cc02589d | C=CC1(OC(C2C=CC=CC=2)=C(C#N)C1)P(C1C=CC=CC=1)(C1C=CC=CC=1)=O | 7 | 7 | [0.15588498 0.57421879 0.3479773 0.67734381] | [0.14317096 0.72734378 0.86068413 0.89765629] | 13C NMR | 151 MHz | CDCl3 | 165.2 (d, J = 3.2 Hz), 134.5 (d, J = 3.3 Hz), 132.7 (d, J = 2.8 Hz), 132.5 (d, J = 2.8 Hz), 132.2 (d, J = 8.6 Hz), 132.0 (d, J = 8.7 Hz), 131.7, 129.0 (d, J = 91.7 Hz), 128.9, 128.7 (d, J = 11.5 Hz), 128.6 (d, J = 11.8 Hz), 128.4 (d, J = 88.5 Hz), 127.2, 126.8, 117.5 (d, J = 7.3 Hz), 116.2, 89.3 (d, J = 85.8 Hz), 80.4 ... | null | [(165.2, 'd', 3.2), (134.5, 'd', 3.3), (132.7, 'd', 2.8), (132.5, 'd', 2.8), (132.2, 'd', 8.6), (132.0, 'd', 8.7), (131.7, None, None), (129.0, 'd', 91.7), (128.9, None, None), (128.7, 'd', 11.5), (128.6, 'd', 11.8), (128.4, 'd', 88.5), (127.2, None, None), (126.8, None, None), (117.5, 'd', 7.3), (116.2, None, None), (... | 25 | 15 | 19 |
10.1039_c8cc02589d | C=CC1(OC(C2C=CC=CC=2)=C(C#N)C1)P(C1C=CC=CC=1)(C1C=CC=CC=1)=O | 7 | 7 | [0.15588498 0.57421879 0.3479773 0.67734381] | [0.14317096 0.72734378 0.86068413 0.89765629] | 31P NMR | 243 MHz | CDCl3 | 28.3 | null | [(28.3, None, None)] | 1 | 1 | 1 |
10.1039_c8cc02589d | C/C=C/C1(C)CC(C#N)=C(c2ccccc2)O1 | 8 | 8 | [0.14704045 0.30859375 0.32558955 0.42421876] | [0.14317096 0.44257813 0.6655515 0.45664065] | 1H NMR | 400 MHz | CDCl3 | 7.95 (dd, J = 8.0, 2.0 Hz, 2H), 7.48-7.40 (m, 3H), 5.77 (dq, J = 15.6, 6.0 Hz, 1H), 5.67 (dq, J = 15.6, 1.2 Hz, 1H), 3.03 (d, J = 14.8 Hz, 1H), 2.88 (d, J = 14.8 Hz, 1H), 1.74 (dd, J = 6.0, 1.2 Hz, 3H), 1.56 (s, 3H) | null | [('dd', ['8.0Hz', '2.0Hz'], '2H', 7.95, 7.95), ('m', [], '3H', 7.48, 7.4), ('dq', ['15.6Hz', '6.0Hz'], '1H', 5.77, 5.77), ('dq', ['15.6Hz', '1.2Hz'], '1H', 5.67, 5.67), ('d', ['14.8Hz'], '1H', 3.03, 3.03), ('d', ['14.8Hz'], '1H', 2.88, 2.88), ('dd', ['6.0Hz', '1.2Hz'], '3H', 1.74, 1.74), ('s', [], '3H', 1.56, 1.56)] | 15 | 8 | 15 |
10.1039_c8cc02589d | C/C=C/C1(C)CC(C#N)=C(c2ccccc2)O1 | 8 | 8 | [0.14704045 0.30859375 0.32558955 0.42421876] | [0.14317096 0.44257813 0.6655515 0.45664065] | 13C NMR | 151 MHz | CDCl3 | 165.7, 133.4, 131.2, 128.6, 128.4, 127.1, 125.3, 118.0, 88.3, 78.3, 43.7, 26.3, 17.7 | null | [(165.7, None, None), (133.4, None, None), (131.2, None, None), (128.6, None, None), (128.4, None, None), (127.1, None, None), (125.3, None, None), (118.0, None, None), (88.3, None, None), (78.3, None, None), (43.7, None, None), (26.3, None, None), (17.7, None, None)] | 15 | 13 | 13 |
10.1039_c8cc02589d | CC1(C=Cc2ccccc2)CC(C#N)=C(c2ccccc2)O1 | 8 | 8 | [0.14704045 0.72421881 0.32282564 0.84062503] | [0.14095983 0.85859379 0.85847301 0.89765629] | 1H NMR | 400 MHz | CDCl3 | 8.00 (dd, J = 8.0, 1.2 Hz, 2H), 7.51-7.43 (m, 3H), 7.39 (d, J = 7.2 Hz, 2H), 7.33 (dd, J = 7.2, 7.2 Hz, 2H), 7.26 (t, J = 7.2 Hz, 1H), 6.65 (d, J = 16.0 Hz, 1H), 6.36 (d, J = 16.0 Hz, 1H), 3.16 (d, J = 14.4 Hz, 1H), 3.01 (d, J = 14.4 Hz, 1H), 1.70 (s, 3H) | null | [('dd', ['8.0Hz', '1.2Hz'], '2H', 8.0, 8.0), ('m', [], '3H', 7.51, 7.43), ('d', ['7.2Hz'], '2H', 7.39, 7.39), ('dd', ['7.2Hz', '7.2Hz'], '2H', 7.33, 7.33), ('t', ['7.2Hz'], '1H', 7.26, 7.26), ('d', ['16.0Hz'], '1H', 6.65, 6.65), ('d', ['16.0Hz'], '1H', 6.36, 6.36), ('d', ['14.4Hz'], '1H', 3.16, 3.16), ('d', ['14.4Hz'],... | 17 | 10 | 17 |
10.1039_c8cc02589d | CC1(C=Cc2ccccc2)CC(C#N)=C(c2ccccc2)O1 | 8 | 8 | [0.14704045 0.72421881 0.32282564 0.84062503] | [0.14095983 0.85859379 0.85847301 0.89765629] | 13C NMR | 100 MHz | CDCl3 | 165.6, 135.9, 131.4, 131.3, 128.9, 128.7, 128.2, 128.1, 127.1, 126.7, 117.8, 88.4, 78.5, 43.9, 26.5 | null | [(165.6, None, None), (135.9, None, None), (131.4, None, None), (131.3, None, None), (128.9, None, None), (128.7, None, None), (128.2, None, None), (128.1, None, None), (127.1, None, None), (126.7, None, None), (117.8, None, None), (88.4, None, None), (78.5, None, None), (43.9, None, None), (26.5, None, None)] | 20 | 16 | 15 |
10.1039_c8cc02589d | c1(C2=C(C#N)CC(c3ccccc3)(C=C(C)C)O2)ccccc1 | 9 | 9 | [0.14676406 0.38691407 0.32586596 0.50390629] | [0.14372375 0.52109377 0.66444594 0.53515629] | 1H NMR | 400 MHz | CDCl3 | 8.05 (dd, J = 8.0, 2.0 Hz, 2H), 7.52-7.42 (m, 3H), 7.42-7.27 (m, 5H), 5.76 (dd, J = 1.2, 1.2 Hz, 1H), 3.42 (d, J = 14.8 Hz, 1H), 3.33 (d, J = 14.8 Hz, 1H), 1.81 (d, J = 1.2 Hz, 3H), 1.61 (d, J = 1.2 Hz, 3H) | null | [('dd', ['8.0Hz', '2.0Hz'], '2H', 8.05, 8.05), ('m', [], '3H', 7.52, 7.42), ('m', [], '5H', 7.42, 7.27), ('dd', ['1.2Hz', '1.2Hz'], '1H', 5.76, 5.76), ('d', ['14.8Hz'], '1H', 3.42, 3.42), ('d', ['14.8Hz'], '1H', 3.33, 3.33), ('d', ['1.2Hz'], '3H', 1.81, 1.81), ('d', ['1.2Hz'], '3H', 1.61, 1.61)] | 19 | 9 | 19 |
10.1039_c8cc02589d | c1(C2=C(C#N)CC(c3ccccc3)(C=C(C)C)O2)ccccc1 | 9 | 9 | [0.14676406 0.38691407 0.32586596 0.50390629] | [0.14372375 0.52109377 0.66444594 0.53515629] | 13C NMR | 100 MHz | CDCl3 | 165.5, 145.0, 140.3, 131.3, 128.7, 128.6, 128.5, 128.2, 127.6, 127.2, 124.9, 117.7, 90.7, 78.2, 48.2, 26.6, 19.8 | null | [(165.5, None, None), (145.0, None, None), (140.3, None, None), (131.3, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.2, None, None), (127.6, None, None), (127.2, None, None), (124.9, None, None), (117.7, None, None), (90.7, None, None), (78.2, None, None), (48.2, None, None), (26.6, ... | 21 | 16 | 17 |
10.1039_c8cc02589d | CC=C=C(c1ccccc1)CC(C#N)C(c1ccccc1)=O | 13 | 13 | [0.15781973 0.22871094 0.27915575 0.36738282] | [0.14151261 0.38535158 0.86344805 0.66015625] | 1H NMR | 400 MHz | CDCl3 | 8.02-7.97 (m, 2H), 7.69-7.61 (m, 1H), 7.55-7.51 (m, 2H), 7.40-7.28 (m, 4H), 7.28-7.21 (m, 1H), 5.66-5.52 (m, 1H), 4.62-4.55 (m, 1H), 3.35 (ddd, J = 15.2, 7.2, 3.6 Hz, 0.5H), 3.20 (ddd, J = 15.6, 9.2, 3.6 Hz, 0.5H), 3.09 (ddd, J = 15.6, 8.4, 2.8 Hz, 0.5H), 3.03 (ddd, J = 15.2, 7.2, 2.8 Hz, 0.5H), 1.79 (d, J = 6.8 Hz, 1.... | null | [('m', [], '2H', 8.02, 7.97), ('m', [], '1H', 7.69, 7.61), ('m', [], '2H', 7.55, 7.51), ('m', [], '4H', 7.4, 7.28), ('m', [], '1H', 7.28, 7.21), ('m', [], '1H', 5.66, 5.52), ('m', [], '1H', 4.62, 4.55), ('ddd', ['15.2Hz', '7.2Hz', '3.6Hz'], '0.5H', 3.35, 3.35), ('ddd', ['15.6Hz', '9.2Hz', '3.6Hz'], '0.5H', 3.2, 3.2), (... | 17 | 10 | 17 |
10.1039_c8cc02589d | C=CC1(C)CC2=C(CC(C)(C)CC2=O)O1 | 16 | 16 | [0.15588498 0.12753907 0.3178506 0.23925783] | [0.14372375 0.25996094 0.66389314 0.27363282] | 1H NMR | 400 MHz | CDCl3 | 5.97 (dd, J = 11.2, 17.2 Hz, 1H), 5.23 (d, J = 17.2 Hz, 1H), 5.12 (d, J = 11.2 Hz, 1H), 2.82 (d, J = 14.4 Hz, 1H), 2.67 (d, J = 14.4 Hz, 1H), 2.29 (s, 2H), 2.23 (s, 2H), 1.51 (s, 3H), 1.11 (s, 3H), 1.10 (s, 3H) | null | [('dd', ['11.2Hz', '17.2Hz'], '1H', 5.97, 5.97), ('d', ['17.2Hz'], '1H', 5.23, 5.23), ('d', ['11.2Hz'], '1H', 5.12, 5.12), ('d', ['14.4Hz'], '1H', 2.82, 2.82), ('d', ['14.4Hz'], '1H', 2.67, 2.67), ('s', [], '2H', 2.29, 2.29), ('s', [], '2H', 2.23, 2.23), ('s', [], '3H', 1.51, 1.51), ('s', [], '3H', 1.11, 1.11), ('s', [... | 18 | 7 | 18 |
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