Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
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10.1002_chem.201503474 | Cc1ccc2[nH]c(-c3ccccc3)cc2c1 | 3 | 3 | [0.12068181 0.41328126 0.29493861 0.46171878] | [0.11709173 0.49726567 0.87929265 0.63476562] | 13C NMR | 75 MHz | CDCl3 | 137.9, 135.1, 132.5, 129.5, 129.5, 129.0, 127.6, 125.1, 124.0, 120.3, 110.5, 99.5, 21.5 | null | [(137.9, None, None), (135.1, None, None), (132.5, None, None), (129.5, None, None), (129.5, None, None), (129.0, None, None), (127.6, None, None), (125.1, None, None), (124.0, None, None), (120.3, None, None), (110.5, None, None), (99.5, None, None), (21.5, None, None)] | 15 | 13 | 13 |
10.1002_chem.201503474 | O(c1ccc(-c2cc3cc(C)ccc3[nH]2)cc1)C | 3 | 3 | [0.12068181 0.66796882 0.34823744 0.71484382] | [0.11764406 0.75156256 0.87929265 0.86406253] | 1H NMR | 300 MHz | DMSO-d6 | 11.29 (s, 1H), 7.76 (d, J = 8.7 Hz, 2H), 7.27-7.24 (m, 2H), 7.01 (d, J = 8.7 Hz, 2H), 6.88 (d, J = 8.4 Hz, 1H), 6.65 (d, J = 1.2 Hz, 1H), 3.79 (s, 3H), 2.35 (s, 3H) | null | [('s', [], '1H', 11.29, 11.29), ('d', ['8.7Hz'], '2H', 7.76, 7.76), ('m', [], '2H', 7.27, 7.24), ('d', ['8.7Hz'], '2H', 7.01, 7.01), ('d', ['8.4Hz'], '1H', 6.88, 6.88), ('d', ['1.2Hz'], '1H', 6.65, 6.65), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 2.35, 2.35)] | 15 | 9 | 15 |
10.1002_chem.201503474 | O(c1ccc(-c2cc3cc(C)ccc3[nH]2)cc1)C | 3 | 3 | [0.12068181 0.66796882 0.34823744 0.71484382] | [0.11764406 0.75156256 0.87929265 0.86406253] | 13C NMR | 75 MHz | DMSO-d6 | 158.7, 137.8, 135.3, 129.2, 127.7, 126.3, 125.1, 122.7, 119.4, 114.4, 110.8, 96.9, 55.2, 21.3 | null | [(158.7, None, None), (137.8, None, None), (135.3, None, None), (129.2, None, None), (127.7, None, None), (126.3, None, None), (125.1, None, None), (122.7, None, None), (119.4, None, None), (114.4, None, None), (110.8, None, None), (96.9, None, None), (55.2, None, None), (21.3, None, None)] | 16 | 14 | 14 |
10.1002_chem.201503474 | Cc1ccc(-c2cc3cc(C)ccc3[nH]2)cc1 | 4 | 4 | [0.11681558 0.15351563 0.31703139 0.20195314] | [0.11709173 0.24335938 0.87984499 0.38046877] | 1H NMR | 300 MHz | CDCl3 | 8.21 (br. s, 1H), 7.55 (d, J = 8.1 Hz, 2H), 7.40 (s, 1H), 7.29-7.23 (m, 3H), 7.00 (d, J = 8.7 Hz, 1H), 6.70 (s, 1H), 2.44 (s, 3H), 2.39 (s, 3H) | null | [('brs', [], '1H', 8.21, 8.21), ('d', ['8.1Hz'], '2H', 7.55, 7.55), ('s', [], '1H', 7.4, 7.4), ('m', [], '3H', 7.29, 7.23), ('d', ['8.7Hz'], '1H', 7.0, 7.0), ('s', [], '1H', 6.7, 6.7), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.39, 2.39)] | 15 | 9 | 15 |
10.1002_chem.201503474 | Cc1ccc(-c2cc3cc(C)ccc3[nH]2)cc1 | 4 | 4 | [0.11681558 0.15351563 0.31703139 0.20195314] | [0.11709173 0.24335938 0.87984499 0.38046877] | 13C NMR | 75 MHz | CDCl3 | 138.1, 137.5, 135.0, 129.6, 129.5, 129.3, 124.9, 123.7, 120.1, 110.4, 98.9, 21.5, 21.2 | null | [(138.1, None, None), (137.5, None, None), (135.0, None, None), (129.6, None, None), (129.5, None, None), (129.3, None, None), (124.9, None, None), (123.7, None, None), (120.1, None, None), (110.4, None, None), (98.9, None, None), (21.5, None, None), (21.2, None, None)] | 16 | 14 | 13 |
10.1002_chem.201503474 | Cc1ccc(-c2cc3ccccc3[nH]2)cc1C | 4 | 4 | [0.12040566 0.40742188 0.30211877 0.45820313] | [0.11764406 0.49726567 0.87984499 0.65820312] | 1H NMR | 300 MHz | CDCl3 | 8.31 (br. s, 1H), 7.61 (d, J = 7.8 Hz, 1H), 7.45 (s, 1H), 7.42-7.38 (m, 2H), 7.22-7.10 (m, 3H), 6.78 (d, J = 1.5 Hz, 1H), 2.34 (s, 3H), 2.30 (s, 3H) | null | [('brs', [], '1H', 8.31, 8.31), ('d', ['7.8Hz'], '1H', 7.61, 7.61), ('s', [], '1H', 7.45, 7.45), ('m', [], '2H', 7.42, 7.38), ('m', [], '3H', 7.22, 7.1), ('d', ['1.5Hz'], '1H', 6.78, 6.78), ('s', [], '3H', 2.34, 2.34), ('s', [], '3H', 2.3, 2.3)] | 15 | 11 | 15 |
10.1002_chem.201503474 | Cc1ccc(-c2cc3ccccc3[nH]2)cc1C | 4 | 4 | [0.12040566 0.40742188 0.30211877 0.45820313] | [0.11764406 0.49726567 0.87984499 0.65820312] | 13C NMR | 75 MHz | CDCl3 | 138.1, 137.2, 136.6, 136.4, 130.2, 129.9, 129.3, 126.4, 122.6, 122.0, 120.4, 120.1, 110.8, 99.2, 19.9, 19.6 | null | [(138.1, None, None), (137.2, None, None), (136.6, None, None), (136.4, None, None), (130.2, None, None), (129.9, None, None), (129.3, None, None), (126.4, None, None), (122.6, None, None), (122.0, None, None), (120.4, None, None), (120.1, None, None), (110.8, None, None), (99.2, None, None), (19.9, None, None), (19.6,... | 16 | 16 | 16 |
10.1002_chem.201503474 | CC(C)Cc1ccc(-c2cc3ccccc3[nH]2)cc1 | 4 | 4 | [0.12040566 0.68281254 0.33884802 0.73203131] | [0.11764406 0.77500006 0.87929265 0.88906251] | 1H NMR | 300 MHz | CDCl3 | 8.30 (br. s,1H), 7.63-7.56 (m, 3H), 7.39 (dd, J = 7.8 Hz, 1.2 Hz, 1H), 7.25-7.11 (m, 4H), 6.79 (d, J = 1.2 Hz, 1H), 2.51 (d, J = 7.2 Hz, 2H), 1.94-1.85 (m, 1H), 0.93 (d, J = 6.6 Hz, 6H) | null | [('brs', [], '1H', 8.3, 8.3), ('m', [], '3H', 7.63, 7.56), ('dd', ['7.8Hz', '1.2Hz'], '1H', 7.39, 7.39), ('m', [], '4H', 7.25, 7.11), ('d', ['1.2Hz'], '1H', 6.79, 6.79), ('d', ['7.2Hz'], '2H', 2.51, 2.51), ('m', [], '1H', 1.94, 1.85), ('d', ['6.6Hz'], '6H', 0.93, 0.93)] | 19 | 11 | 19 |
10.1002_chem.201503474 | CC(C)Cc1ccc(-c2cc3ccccc3[nH]2)cc1 | 4 | 4 | [0.12040566 0.68281254 0.33884802 0.73203131] | [0.11764406 0.77500006 0.87929265 0.88906251] | 13C NMR | 75 MHz | CDCl3 | 141.5, 138.1, 136.7, 129.7, 129.3, 124.9, 122.1, 120.5, 120.1, 110.8, 99.4, 45.1, 30.2, 22.4 | null | [(141.5, None, None), (138.1, None, None), (136.7, None, None), (129.7, None, None), (129.3, None, None), (124.9, None, None), (122.1, None, None), (120.5, None, None), (120.1, None, None), (110.8, None, None), (99.4, None, None), (45.1, None, None), (30.2, None, None), (22.4, None, None)] | 18 | 15 | 14 |
10.1002_chem.201503474 | CC(C)(C)c1ccc(-c2cc3ccccc3[nH]2)cc1 | 5 | 5 | [0.12040566 0.15175782 0.32586852 0.20039063] | [0.11764406 0.24335938 0.88205425 0.38027345] | 1H NMR | 300 MHz | CDCl3 | 8.32 (br. s, 1H), 7.63-7.59 (m, 3H), 7.48-7.45 (m, 2H), 7.40 (d, J = 8.1 Hz, 1H), 7.21-7.11 (m, 2H), 6.80 (d, J = 1.2 Hz, 1H), 1.36 (s, 9H) | null | [('brs', [], '1H', 8.32, 8.32), ('m', [], '3H', 7.63, 7.59), ('m', [], '2H', 7.48, 7.45), ('d', ['8.1Hz'], '1H', 7.4, 7.4), ('m', [], '2H', 7.21, 7.11), ('d', ['1.2Hz'], '1H', 6.8, 6.8), ('s', [], '9H', 1.36, 1.36)] | 19 | 9 | 19 |
10.1002_chem.201503474 | CC(C)(C)c1ccc(-c2cc3ccccc3[nH]2)cc1 | 5 | 5 | [0.12040566 0.15175782 0.32586852 0.20039063] | [0.11764406 0.24335938 0.88205425 0.38027345] | 13C NMR | 75 MHz | CDCl3 | 150.8, 137.9, 136.6, 129.5, 129.3, 125.9, 124.8, 122.1, 120.5, 120.1, 110.8, 99.5, 34.6, 31.2 | null | [(150.8, None, None), (137.9, None, None), (136.6, None, None), (129.5, None, None), (129.3, None, None), (125.9, None, None), (124.8, None, None), (122.1, None, None), (120.5, None, None), (120.1, None, None), (110.8, None, None), (99.5, None, None), (34.6, None, None), (31.2, None, None)] | 18 | 14 | 14 |
10.1002_chem.201503474 | Cc1ccc2cc(-c3ccccc3)[nH]c2c1 | 5 | 5 | [0.12095797 0.40859376 0.29576709 0.45546876] | [0.11709173 0.49765627 0.88039733 0.63515626] | 1H NMR | 300 MHz | CDCl3 | 8.24 (br. s, 1H), 7.66 (d, J = 7.2 Hz, 2H), 7.47-7.41 (m, 3H), 7.34-7.28 (m, 2H), 7.03 (d, J = 8.4 Hz, 1H), 6.76 (d, J = 1.5 Hz, 1H), 2.46 (s, 3H) | null | [('brs', [], '1H', 8.24, 8.24), ('d', ['7.2Hz'], '2H', 7.66, 7.66), ('m', [], '3H', 7.47, 7.41), ('m', [], '2H', 7.34, 7.28), ('d', ['8.4Hz'], '1H', 7.03, 7.03), ('d', ['1.5Hz'], '1H', 6.76, 6.76), ('s', [], '3H', 2.46, 2.46)] | 13 | 9 | 13 |
10.1002_chem.201503474 | Cc1ccc2cc(-c3ccccc3)[nH]c2c1 | 5 | 5 | [0.12095797 0.40859376 0.29576709 0.45546876] | [0.11709173 0.49765627 0.88039733 0.63515626] | 13C NMR | 75 MHz | CDCl3 | 138.0, 135.2, 132.5, 129.6, 129.5, 129.0, 127.6, 125.1, 124.0, 120.3, 110.6, 99.6, 21.5 | null | [(138.0, None, None), (135.2, None, None), (132.5, None, None), (129.6, None, None), (129.5, None, None), (129.0, None, None), (127.6, None, None), (125.1, None, None), (124.0, None, None), (120.3, None, None), (110.6, None, None), (99.6, None, None), (21.5, None, None)] | 15 | 13 | 13 |
10.1002_chem.201503474 | Clc1ccc2[nH]c(-c3ccccc3)cc2c1 | 5 | 5 | [0.12648117 0.65937504 0.31537444 0.71093757] | [0.11819637 0.75156256 0.87929265 0.88906251] | 1H NMR | 300 MHz | CDCl3 | 8.34 (br. s, 1H), 7.66 (d, J = 7.2 Hz, 2H), 7.59 (s, 1H), 7.48-7.43 (m, 2H), 7.38-7.31 (m, 2H), 7.15 (dd, J = 8.7 Hz, 1.8 Hz, 1H), 6.77 (s, 1H) | null | [('brs', [], '1H', 8.34, 8.34), ('d', ['7.2Hz'], '2H', 7.66, 7.66), ('s', [], '1H', 7.59, 7.59), ('m', [], '2H', 7.48, 7.43), ('m', [], '2H', 7.38, 7.31), ('dd', ['8.7Hz', '1.8Hz'], '1H', 7.15, 7.15), ('s', [], '1H', 6.77, 6.77)] | 10 | 8 | 10 |
10.1002_chem.201503474 | Clc1ccc2[nH]c(-c3ccccc3)cc2c1 | 5 | 5 | [0.12648117 0.65937504 0.31537444 0.71093757] | [0.11819637 0.75156256 0.87929265 0.88906251] | 13C NMR | 75 MHz | CDCl3 | 139.2, 135.1, 131.8, 130.3, 129.1, 128.1, 125.8, 125.2, 122.6, 120.7, 120.0, 111.8, 99.6 | null | [(139.2, None, None), (135.1, None, None), (131.8, None, None), (130.3, None, None), (129.1, None, None), (128.1, None, None), (125.8, None, None), (125.2, None, None), (122.6, None, None), (120.7, None, None), (120.0, None, None), (111.8, None, None), (99.6, None, None)] | 14 | 12 | 13 |
10.1002_chem.201503474 | Brc1ccc2[nH]c(-c3ccccc3)cc2c1 | 6 | 6 | [0.12123413 0.16972657 0.31095588 0.22109376] | [0.11764406 0.26718752 0.87874031 0.40546876] | 1H NMR | 600 MHz | CDCl3 | 8.37 (br. s, 1H), 7.75 (s, 1H), 7.66-7.64 (m, 2H), 7.47-7.44 (m, 2H), 7.35 (t, J = 7.8 Hz, 1H), 7.26 (d, J = 7.8 Hz, 2H), 6.76 (d, J = 2.4 Hz, 1H) | null | [('brs', [], '1H', 8.37, 8.37), ('s', [], '1H', 7.75, 7.75), ('m', [], '2H', 7.66, 7.64), ('m', [], '2H', 7.47, 7.44), ('t', ['7.8Hz'], '1H', 7.35, 7.35), ('d', ['7.8Hz'], '2H', 7.26, 7.26), ('d', ['2.4Hz'], '1H', 6.76, 6.76)] | 10 | 8 | 10 |
10.1002_chem.201503474 | Brc1ccc2[nH]c(-c3ccccc3)cc2c1 | 6 | 6 | [0.12123413 0.16972657 0.31095588 0.22109376] | [0.11764406 0.26718752 0.87874031 0.40546876] | 13C NMR | 150 MHz | CDCl3 | 139.1, 135.3, 131.8, 130.9, 129.1, 128.1, 125.2, 125.1, 123.0, 113.4, 112.2, 99.4 | null | [(139.1, None, None), (135.3, None, None), (131.8, None, None), (130.9, None, None), (129.1, None, None), (128.1, None, None), (125.2, None, None), (125.1, None, None), (123.0, None, None), (113.4, None, None), (112.2, None, None), (99.4, None, None)] | 14 | 12 | 12 |
10.1002_chem.201503474 | Fc1ccc2[nH]c(-c3ccccc3)cc2c1 | 6 | 6 | [0.12095797 0.42109376 0.30156646 0.47265629] | [0.11709173 0.52109377 0.88039733 0.70859381] | 1H NMR | 600 MHz | CDCl3 | 8.32 (br. s, 1H), 7.65 (d, J = 7.2 Hz, 2H), 7.45 (t, J = 7.8 Hz, 2H), 7.35 (t, J = 7.8 Hz, 1H), 7.32-7.30 (m, 1H), 7.27 (dd, J = 9.6 Hz, 2.4 Hz, 1H), 6.94 (dt, J = 9.0 Hz, 2.4 Hz, 1H), 6.79 (d, J = 1.8 Hz, 1H) | null | [('brs', [], '1H', 8.32, 8.32), ('d', ['7.2Hz'], '2H', 7.65, 7.65), ('t', ['7.8Hz'], '2H', 7.45, 7.45), ('t', ['7.8Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.32, 7.3), ('dd', ['9.6Hz', '2.4Hz'], '1H', 7.27, 7.27), ('dt', ['9.0Hz', '2.4Hz'], '1H', 6.94, 6.94), ('d', ['1.8Hz'], '1H', 6.79, 6.79)] | 10 | 8 | 10 |
10.1002_chem.201503474 | Fc1ccc2[nH]c(-c3ccccc3)cc2c1 | 6 | 6 | [0.12095797 0.42109376 0.30156646 0.47265629] | [0.11709173 0.52109377 0.88039733 0.70859381] | 13C NMR | 150 MHz | CDCl3 | 158.1 (d, JCF = 233.1 Hz), 139.6, 133.3, 132.0, 129.6 (d, JCF = 10.3 Hz), 129.1, 128.0, 125.2, 111.4 (d, JCF = 9.6 Hz), 110.6 (d, JCF = 26.2 Hz), 105.4 (d, JCF = 23.4 Hz), 100.0 (d, JCF = 4.6 Hz) | null | [(158.1, 'd', 233.1), (139.6, None, None), (133.3, None, None), (132.0, None, None), (129.6, 'd', 10.3), (129.1, None, None), (128.0, None, None), (125.2, None, None), (111.4, 'd', 9.6), (110.6, 'd', 26.2), (105.4, 'd', 23.4), (100.0, 'd', 4.6)] | 14 | 12 | 12 |
10.1002_chem.201503474 | CC(C)c1ccc2[nH]c(-c3ccccc3)cc2c1 | 6 | 6 | [0.12068181 0.73984381 0.31620293 0.80546878] | [0.11764406 0.85312506 0.87763573 0.89375004] | 1H NMR | 300 MHz | CDCl3 | 8.25 (br. s, 1H), 7.65 (d, J = 7.2 Hz, 2H ), 7.48-7.41 (m, 3H), 7.34-7.29 (m, 2H), 7.1(dd, J = 8.4 Hz, 1.5 Hz, 1H), 6.78 (d, J = 1.2 Hz, 1H), 3.08-2.95 (m, 1H), 1.32(d, J = 6.9 Hz, 6H) | null | [('brs', [], '1H', 8.25, 8.25), ('d', ['7.2Hz'], '2H', 7.65, 7.65), ('m', [], '3H', 7.48, 7.41), ('m', [], '2H', 7.34, 7.29), ('dd', ['8.4Hz', '1.5Hz'], '1H', 7.1, 7.1), ('d', ['1.2Hz'], '1H', 6.78, 6.78), ('m', [], '1H', 3.08, 2.95), ('d', ['6.9Hz'], '6H', 1.32, 1.32)] | 17 | 10 | 17 |
10.1002_chem.201503474 | CC(C)c1ccc2[nH]c(-c3ccccc3)cc2c1 | 6 | 6 | [0.12068181 0.73984381 0.31620293 0.80546878] | [0.11764406 0.85312506 0.87763573 0.89375004] | 13C NMR | 75 MHz | CDCl3 | 140.9, 138.0, 135.4,132.5, 129.3, 128.9, 127.5, 125.1, 121.6, 117.5, 110.6, 99.8, 34.2, 24.6 | null | [(140.9, None, None), (138.0, None, None), (135.4, None, None), (132.5, None, None), (129.3, None, None), (128.9, None, None), (127.5, None, None), (125.1, None, None), (121.6, None, None), (117.5, None, None), (110.6, None, None), (99.8, None, None), (34.2, None, None), (24.6, None, None)] | 17 | 14 | 14 |
10.1002_chem.201503474 | FC(C1C=C(C2C=C3C(NC(=C3)C3C=CC=CC=3)=CC=2)C=CC=1)(F)F | 7 | 7 | [0.12206261 0.22226563 0.38165278 0.29492189] | [0.11709173 0.34355472 0.87818797 0.57968752] | 1H NMR | 300 MHz | CDCl3 | 8.45 (br. s, 1H), 7.93-7.84 (m, 3H), 7.72 (d, J = 7.8 Hz, 2H), 7.59-7.45 (m, 6H), 7.40-7.35 (m, 1H), 6.91 (s, 1H) | null | [('brs', [], '1H', 8.45, 8.45), ('m', [], '3H', 7.93, 7.84), ('d', ['7.8Hz'], '2H', 7.72, 7.72), ('m', [], '6H', 7.59, 7.45), ('m', [], '1H', 7.4, 7.35), ('s', [], '1H', 6.91, 6.91)] | 14 | 12 | 14 |
10.1002_chem.201503474 | FC(C1C=C(C2C=C3C(NC(=C3)C3C=CC=CC=3)=CC=2)C=CC=1)(F)F | 7 | 7 | [0.12206261 0.22226563 0.38165278 0.29492189] | [0.11709173 0.34355472 0.87818797 0.57968752] | 13C NMR | 75 MHz | CDCl3 | 143.2, 137.8 (d, JCF = 171.8 Hz), 132.2 (d, JCF = 16.3 Hz), 131.0 (d, JCF = 31.9 Hz), 130.5, 129.8, 129.1, 128.0, 126.1, 125.2, 124.0 (d, JCF = 4.0 Hz), 123.0 (d, JCF = 3.2 Hz), 122.5, 122.0, 119.3, 111.3, 100.3 | null | [(143.2, None, None), (137.8, 'd', 171.8), (132.2, 'd', 16.3), (131.0, 'd', 31.9), (130.5, None, None), (129.8, None, None), (129.1, None, None), (128.0, None, None), (126.1, None, None), (125.2, None, None), (124.0, 'd', 4.0), (123.0, 'd', 3.2), (122.5, None, None), (122.0, None, None), (119.3, None, None), (111.3, No... | 21 | 19 | 17 |
10.1002_chem.201503474 | Brc1ccccc1-c1cc2ccccc2[nH]1 | 7 | 7 | [0.12095797 0.76640628 0.27477897 0.81953129] | [0.11819637 0.86171876 0.87708339 0.90234382] | 1H NMR | 600 MHz | CDCl3 | 8.64 (br. s, 1H), 7.73-7.72 (m, 2H), 7.62 (dd, J = 7.8 Hz, 1.8 Hz, 1H), 7.44 (dd, J = 8.4 Hz, 0.6 Hz, 1H), 7.40 (dt, J = 7.8 Hz, 1.2 Hz, 1H), 7.28 (dt, J = 7.2 Hz, 1.2 Hz, 1H), 7.23 (dt, J = 7.8 Hz, 1.8 Hz, 1H), 7.20 (dt, J = 8.4 Hz, 1.2 Hz, 1H), 6.87 (dd, J = 2.4 Hz, 0.6 Hz, 1H) | null | [('brs', [], '1H', 8.64, 8.64), ('m', [], '2H', 7.73, 7.72), ('dd', ['7.8Hz', '1.8Hz'], '1H', 7.62, 7.62), ('dd', ['8.4Hz', '0.6Hz'], '1H', 7.44, 7.44), ('dt', ['7.8Hz', '1.2Hz'], '1H', 7.4, 7.4), ('dt', ['7.2Hz', '1.2Hz'], '1H', 7.28, 7.28), ('dt', ['7.8Hz', '1.8Hz'], '1H', 7.23, 7.23), ('dt', ['8.4Hz', '1.2Hz'], '1H'... | 10 | 10 | 10 |
10.1002_chem.201503474 | Brc1ccccc1-c1cc2ccccc2[nH]1 | 7 | 7 | [0.12095797 0.76640628 0.27477897 0.81953129] | [0.11819637 0.86171876 0.87708339 0.90234382] | 13C NMR | 150 MHz | CDCl3 | 136.3, 134.0, 133.5, 131.4, 129.2, 128.2, 127.7, 122.6, 121.4, 120.8, 120.2, 111.1, 103.6 | null | [(136.3, None, None), (134.0, None, None), (133.5, None, None), (131.4, None, None), (129.2, None, None), (128.2, None, None), (127.7, None, None), (122.6, None, None), (121.4, None, None), (120.8, None, None), (120.2, None, None), (111.1, None, None), (103.6, None, None)] | 14 | 14 | 13 |
10.1002_chem.201503474 | c1ccc(-c2ccccc2-c2cc3ccccc3[nH]2)cc1 | 8 | 8 | [0.12095797 0.27578126 0.2745028 0.35468751] | [0.11764406 0.41601566 0.87818797 0.64960942] | 1H NMR | 300 MHz | CDCl3 | 7.71-7.69 (m, 1H), 7.57-7.50 (m, 2H), 7.45-7.37 (m, 3H), 7.34-7.28(m, 5H), 7.06-7.02 (m, 3H), 6.56 (d, J = 2.1 Hz, 1H) | null | [('m', [], '1H', 7.71, 7.69), ('m', [], '2H', 7.57, 7.5), ('m', [], '3H', 7.45, 7.37), ('m', [], '5H', 7.34, 7.28), ('m', [], '3H', 7.06, 7.02), ('d', ['2.1Hz'], '1H', 6.56, 6.56)] | 15 | 13 | 15 |
10.1002_chem.201503474 | c1ccc(-c2ccccc2-c2cc3ccccc3[nH]2)cc1 | 8 | 8 | [0.12095797 0.27578126 0.2745028 0.35468751] | [0.11764406 0.41601566 0.87818797 0.64960942] | 13C NMR | 75 MHz | CDCl3 | 141.0, 139.5, 137.7, 136.2, 131.0, 131.0, 129.9, 129.2, 128.5, 128.3, 127.9, 127.8, 127.4, 121.8, 120.4, 119.8, 110.7, 102.3 | null | [(141.0, None, None), (139.5, None, None), (137.7, None, None), (136.2, None, None), (131.0, None, None), (131.0, None, None), (129.9, None, None), (129.2, None, None), (128.5, None, None), (128.3, None, None), (127.9, None, None), (127.8, None, None), (127.4, None, None), (121.8, None, None), (120.4, None, None), (119... | 20 | 18 | 18 |
10.1002_chem.201503474 | O(c1ccc(-c2ccccc2-c2cc3ccccc3[nH]2)cc1)C | 8 | 9 | [0.12123413 0.80781254 0.27422663 0.90625007] | [0.1187487 0.14414063 0.88039733 0.23320314] | 1H NMR | 600 MHz | CDCl3 | 7.71-7.70 (m, 1H), 7.58 (d, J = 7.2 Hz, 2H), 7.42-7.37 (m, 3H), 7.24 (d, J = 8.4 Hz, 2H), 7.13-7.07 (m, 3H), 6.88 (d, J = 6.6 Hz, 2H), 6.60 (d, J = 2.4 Hz, 1H), 3.82 (s, 3H) | null | [('m', [], '1H', 7.71, 7.7), ('d', ['7.2Hz'], '2H', 7.58, 7.58), ('m', [], '3H', 7.42, 7.37), ('d', ['8.4Hz'], '2H', 7.24, 7.24), ('m', [], '3H', 7.13, 7.07), ('d', ['6.6Hz'], '2H', 6.88, 6.88), ('d', ['2.4Hz'], '1H', 6.6, 6.6), ('s', [], '3H', 3.82, 3.82)] | 17 | 13 | 17 |
10.1002_chem.201503474 | O(c1ccc(-c2ccccc2-c2cc3ccccc3[nH]2)cc1)C | 8 | 9 | [0.12123413 0.80781254 0.27422663 0.90625007] | [0.1187487 0.14414063 0.88039733 0.23320314] | 13C NMR | 150 MHz | CDCl3 | 159.0, 139.1, 137.9, 136.2, 133.2, 131.1, 131.0, 130.4, 130.0, 128.4, 127.9, 127.5, 121.8, 120.3, 119.7, 113.9, 110.7, 102.2, 55.3 | null | [(159.0, None, None), (139.1, None, None), (137.9, None, None), (136.2, None, None), (133.2, None, None), (131.1, None, None), (131.0, None, None), (130.4, None, None), (130.0, None, None), (128.4, None, None), (127.9, None, None), (127.5, None, None), (121.8, None, None), (120.3, None, None), (119.7, None, None), (113... | 21 | 19 | 19 |
10.1002_chem.201503474 | c1ccc2[nH]c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2c1 | 9 | 9 | [0.12095797 0.38984376 0.305985 0.46015626] | [0.11764406 0.49921879 0.87708339 0.56328128] | 1H NMR | 600 MHz | CDCl3 | 8.35 (br. s, 1H), 7.64 (d, J = 7.8 Hz, 1H), 7.41 (dd, J = 8.4 Hz, 1.2 Hz, 1H), 7.20 (dt, J = 7.2 Hz, 1.2 Hz, 1H), 7.13 (dt, J = 7.8 Hz, 1.2 Hz, 1H), 6.84 (dd, J = 2.4 Hz, 1.2 Hz, 1H) | null | [('brs', [], '1H', 8.35, 8.35), ('d', ['7.8Hz'], '1H', 7.64, 7.64), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.41, 7.41), ('dt', ['7.2Hz', '1.2Hz'], '1H', 7.2, 7.2), ('dt', ['7.8Hz', '1.2Hz'], '1H', 7.13, 7.13), ('dd', ['2.4Hz', '1.2Hz'], '1H', 6.84, 6.84)] | 11 | 9 | 6 |
10.1002_chem.201503474 | O=S(=O)(C(F)(F)F)[O-].Cc1ccc([I+]c2c(C)cc(C)cc2C)cc1 | 11 | 11 | [0.1187487 0.61367189 0.29272935 0.66914067] | [0.11709173 0.71054693 0.8295839 0.74960943] | 1H NMR | 600 MHz | DMSO-d6 | 7.86 (d, J = 8.4 Hz, 2H), 7.30 (d, J = 7.8 Hz, 2H), 7.20 (s, 2H), 2.59 (s, 6H), 2.32 (s, 3H), 2.29 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.86, 7.86), ('d', ['7.8Hz'], '2H', 7.3, 7.3), ('s', [], '2H', 7.2, 7.2), ('s', [], '6H', 2.59, 2.59), ('s', [], '3H', 2.32, 2.32), ('s', [], '3H', 2.29, 2.29)] | 18 | 6 | 18 |
10.1002_chem.201503474 | O=S(=O)(C(F)(F)F)[O-].Cc1ccc([I+]c2c(C)cc(C)cc2C)cc1 | 11 | 11 | [0.1187487 0.61367189 0.29272935 0.66914067] | [0.11709173 0.71054693 0.8295839 0.74960943] | 13C NMR | 150 MHz | DMSO-d6 | 143.4, 142.7, 141.9, 134.9, 132.9, 130.1, 123.1, 120.0, 111.3, 26.7, 21.2, 20.9 | null | [(143.4, None, None), (142.7, None, None), (141.9, None, None), (134.9, None, None), (132.9, None, None), (130.1, None, None), (123.1, None, None), (120.0, None, None), (111.3, None, None), (26.7, None, None), (21.2, None, None), (20.9, None, None)] | 17 | 12 | 12 |
10.1002_chem.201503474 | O(C)C1C=CC([I+]C2C(C)=CC(C)=CC=2C)=CC=1.[B-](F)(F)(F)F | 12 | 12 | [0.12896661 0.24707033 0.3308394 0.30996095] | [0.11819637 0.36601565 0.87818797 0.4792969 ] | 1H NMR | 300 MHz | DMSO-d6 | 7.93 (d, J = 9.0 Hz, 2H), 7.19 (s, 2H), 7.04 (d, J = 9.0 Hz, 2H), 3.78 (s, 3H), 2.60 (s, 6H), 2.28 (s, 3H) | null | [('d', ['9.0Hz'], '2H', 7.93, 7.93), ('s', [], '2H', 7.19, 7.19), ('d', ['9.0Hz'], '2H', 7.04, 7.04), ('s', [], '3H', 3.78, 3.78), ('s', [], '6H', 2.6, 2.6), ('s', [], '3H', 2.28, 2.28)] | 18 | 6 | 18 |
10.1002_chem.201503474 | O(C)C1C=CC([I+]C2C(C)=CC(C)=CC=2C)=CC=1.[B-](F)(F)(F)F | 12 | 12 | [0.12896661 0.24707033 0.3308394 0.30996095] | [0.11819637 0.36601565 0.87818797 0.4792969 ] | 13C NMR | 75 MHz | DMSO-d6 | 161.7, 142.9, 141.3, 136.6, 129.7, 123.0, 117.5, 103.4, 55.7, 26.2, 20.5 | null | [(161.7, None, None), (142.9, None, None), (141.3, None, None), (136.6, None, None), (129.7, None, None), (123.0, None, None), (117.5, None, None), (103.4, None, None), (55.7, None, None), (26.2, None, None), (20.5, None, None)] | 16 | 11 | 11 |
10.1002_chem.201503474 | c1ccc2c(c1)[nH]c1c3ccccc3c3ccccc3c21 | 13 | 13 | [0.12482421 0.29687502 0.27864519 0.38671879] | [0.11709173 0.42968754 0.87929265 0.49375002] | 1H NMR | 300 MHz | CDCl3 | 8.80 (br. s, 1H), 8.83-8.77 (m, 3H), 8.55 (d, J = 7.8 Hz, 1H), 8.12-8.09 (m, 1H), 7.78 (t, J = 7.5 Hz, 1H), 7.71-7.59 (m, 4H), 7.48-7.38 (m, 2H) | null | [('brs', [], '1H', 8.8, 8.8), ('m', [], '3H', 8.83, 8.77), ('d', ['7.8Hz'], '1H', 8.55, 8.55), ('m', [], '1H', 8.12, 8.09), ('t', ['7.5Hz'], '1H', 7.78, 7.78), ('m', [], '4H', 7.71, 7.59), ('m', [], '2H', 7.48, 7.38)] | 13 | 13 | 13 |
10.1002_chem.201503474 | c1ccc2c(c1)[nH]c1c3ccccc3c3ccccc3c21 | 13 | 13 | [0.12482421 0.29687502 0.27864519 0.38671879] | [0.11709173 0.42968754 0.87929265 0.49375002] | 13C NMR | 75 MHz | CDCl3 | 138.1, 133.7, 129.9, 127.3, 126.9, 126.6, 126.2, 124.7, 123.91, 123.87, 123.74, 123.67, 123.6, 122.3, 121.8, 120.7, 120.6, 112.8, 111.4 | null | [(138.1, None, None), (133.7, None, None), (129.9, None, None), (127.3, None, None), (126.9, None, None), (126.6, None, None), (126.2, None, None), (124.7, None, None), (123.91, None, None), (123.87, None, None), (123.74, None, None), (123.67, None, None), (123.6, None, None), (122.3, None, None), (121.8, None, None), ... | 20 | 20 | 19 |
10.1002_chem.201503474 | Cc1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1 | 13 | 13 | [0.12316725 0.6746094 0.31206053 0.76289067] | [0.11819637 0.82265626 0.87818797 0.88671882] | 1H NMR | 300 MHz | CD3COCD3 | 11.40 (br. s, 1H), 8.91-8.86 (m, 3H), 8.53 (dd, J = 6.6 Hz, 2.1 Hz, 1H), 8.44 (s, 1H), 7.79 (t, J = 7.8 Hz, 1H), 7.74-7.67 (m, 2H), 7.62-7.56 (m, 2H), 7.27 (d, J = 8.4 Hz, 1H), 2.62 ( s, 3H) | null | [('brs', [], '1H', 11.4, 11.4), ('m', [], '3H', 8.91, 8.86), ('dd', ['6.6Hz', '2.1Hz'], '1H', 8.53, 8.53), ('s', [], '1H', 8.44, 8.44), ('t', ['7.8Hz'], '1H', 7.79, 7.79), ('m', [], '2H', 7.74, 7.67), ('m', [], '2H', 7.62, 7.56), ('d', ['8.4Hz'], '1H', 7.27, 7.27), ('s', [], '3H', 2.62, 2.62)] | 15 | 13 | 15 |
10.1002_chem.201503474 | Fc1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1 | 14 | 14 | [0.1372514 0.26328127 0.31454596 0.35273438] | [0.11819637 0.39902346 0.87818797 0.46328126] | 1H NMR | 600 MHz | DMSO-d6 | 11.60 (s, 1H), 8.91-8.89 (m, 1H), 8.88-8.87 (m, 1H), 8.78 (dd, J = 7.8 Hz, 0.6 Hz, 1H), 8.52-8.50 (m, 1H), 8.29 (dd, J = 10.2 Hz, 2.4 Hz, 1H), 7.80-7.78 (m, 1H), 7.75-7.71 (m, 2H), 7.70-7.68 (m, 1H), 7.61-7.58 (m, 1H), 7.22 (dt, J = 9.0 Hz, 2.4 Hz, 1H) | null | [('s', [], '1H', 11.6, 11.6), ('m', [], '1H', 8.91, 8.89), ('m', [], '1H', 8.88, 8.87), ('dd', ['7.8Hz', '0.6Hz'], '1H', 8.78, 8.78), ('m', [], '1H', 8.52, 8.5), ('dd', ['10.2Hz', '2.4Hz'], '1H', 8.29, 8.29), ('m', [], '1H', 7.8, 7.78), ('m', [], '2H', 7.75, 7.71), ('m', [], '1H', 7.7, 7.68), ('m', [], '1H', 7.61, 7.58... | 12 | 12 | 12 |
10.1002_chem.201503474 | Fc1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1 | 14 | 14 | [0.1372514 0.26328127 0.31454596 0.35273438] | [0.11819637 0.39902346 0.87818797 0.46328126] | 13C NMR | 150 MHz | CD3COCD3 | 158.0 (d, JCF =231.7 Hz), 135.9, 135.4, 130.1, 129.8, 127.5, 126.9, 126.8, 126.7, 123.9, 123.7 (d, JCF = 4.5 Hz), 123.4, 122.8, 121.9, 112.5 (d, JCF = 9.3 Hz), 112.0 (d, JCF = 4.5 Hz), 111.4 (d, JCF = 25.8 Hz), 106.5 (d, JCF = 24.4 Hz) | null | [(158.0, 'd', 231.7), (135.9, None, None), (135.4, None, None), (130.1, None, None), (129.8, None, None), (127.5, None, None), (126.9, None, None), (126.8, None, None), (126.7, None, None), (123.9, None, None), (123.7, 'd', 4.5), (123.4, None, None), (122.8, None, None), (121.9, None, None), (112.5, 'd', 9.3), (112.0, ... | 20 | 20 | 18 |
10.1002_chem.201503474 | Clc1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1 | 14 | 14 | [0.12206261 0.69296881 0.30764197 0.78203128] | [0.11764406 0.83359381 0.87763573 0.89765629] | 1H NMR | 300 MHz | CD3COCD3 | 11.68 (br. s, 1H), 8.95-8.89 (m, 2H), 8.82 (d, J = 8.1 Hz, 1H), 8.59 (d, J = 2.1 Hz, 1H), 8.54-8.50 (m, 1H), 7.82 (dt, J = 8.1 Hz, 1.2 Hz, 1H), 7.79-7.70 (m, 3H), 7.63 (dt, J = 8.1 Hz, 1.2 Hz, 1H), 7.42 (dd, J = 8.4 Hz, 1.8 Hz, 1H) | null | [('brs', [], '1H', 11.68, 11.68), ('m', [], '2H', 8.95, 8.89), ('d', ['8.1Hz'], '1H', 8.82, 8.82), ('d', ['2.1Hz'], '1H', 8.59, 8.59), ('m', [], '1H', 8.54, 8.5), ('dt', ['8.1Hz', '1.2Hz'], '1H', 7.82, 7.82), ('m', [], '3H', 7.79, 7.7), ('dt', ['8.1Hz', '1.2Hz'], '1H', 7.63, 7.63), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.42... | 12 | 12 | 12 |
10.1002_chem.201503474 | Clc1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1 | 14 | 14 | [0.12206261 0.69296881 0.30764197 0.78203128] | [0.11764406 0.83359381 0.87763573 0.89765629] | 13C NMR | 150 MHz | CD3COCD3 | 137.3, 135.5, 130.2, 129.6, 127.6, 127.0, 126.9, 126.8, 125.3, 125.2, 123.9, 123.85, 123.76, 123.6, 123.5, 122.7, 122.0, 120.7, 112.9, 111.5 | null | [(137.3, None, None), (135.5, None, None), (130.2, None, None), (129.6, None, None), (127.6, None, None), (127.0, None, None), (126.9, None, None), (126.8, None, None), (125.3, None, None), (125.2, None, None), (123.9, None, None), (123.85, None, None), (123.76, None, None), (123.6, None, None), (123.5, None, None), (1... | 20 | 20 | 20 |
10.1002_chem.201503474 | Brc1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1 | 15 | 15 | [0.12979509 0.28437501 0.31703139 0.3746094 ] | [0.11764406 0.42421876 0.87818797 0.51171879] | 1H NMR | 300 MHz | DMSO-d6 | 12.61 (s, 1H), 8.91 (t, J = 8.4 Hz, 2H), 8.75 (d, J = 8.1 Hz, 1H), 8.71 (s, 1H), 8.57 (d, J = 7.5 Hz, 1H), 7.82-7.54 (m, 6H) | null | [('s', [], '1H', 12.61, 12.61), ('t', ['8.4Hz'], '2H', 8.91, 8.91), ('d', ['8.1Hz'], '1H', 8.75, 8.75), ('s', [], '1H', 8.71, 8.71), ('d', ['7.5Hz'], '1H', 8.57, 8.57), ('m', [], '6H', 7.82, 7.54)] | 12 | 12 | 12 |
10.1002_chem.201503474 | Brc1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1 | 15 | 15 | [0.12979509 0.28437501 0.31703139 0.3746094 ] | [0.11764406 0.42421876 0.87818797 0.51171879] | 13C NMR | 150 MHz | CD3COCD3 | 137.5, 135.3, 130.2, 129.6, 127.6, 127.0, 126.9, 126.8, 126.2, 126.0, 123.90, 123.86, 123.78, 123.7, 123.5, 122.6, 122.0, 113.4, 112.8, 111.4 | null | [(137.5, None, None), (135.3, None, None), (130.2, None, None), (129.6, None, None), (127.6, None, None), (127.0, None, None), (126.9, None, None), (126.8, None, None), (126.2, None, None), (126.0, None, None), (123.9, None, None), (123.86, None, None), (123.78, None, None), (123.7, None, None), (123.5, None, None), (1... | 20 | 20 | 20 |
10.1002_chem.201503474 | O(c1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1)C | 15 | 15 | [0.12316725 0.69296881 0.32476386 0.78203128] | [0.11764406 0.83281253 0.87818797 0.89843757] | 1H NMR | 300 MHz | DMSO-d6 | 12.26 (s, 1H), 8.92-8.87 (m, 2H), 8.77 (d, J = 8.1 Hz, 1H), 8.55 (d, J = 7.8 Hz, 1H), 7.99 (d, J = 1.5 Hz, 1H), 7.81-7.68 (m, 3H), 7.64-7.55 (m, 2H), 7.09 (dd, J = 8.7 Hz, 2.1 Hz, 1H), 3.967 (s, 3H) | null | [('s', [], '1H', 12.26, 12.26), ('m', [], '2H', 8.92, 8.87), ('d', ['8.1Hz'], '1H', 8.77, 8.77), ('d', ['7.8Hz'], '1H', 8.55, 8.55), ('d', ['1.5Hz'], '1H', 7.99, 7.99), ('m', [], '3H', 7.81, 7.68), ('m', [], '2H', 7.64, 7.55), ('dd', ['8.7Hz', '2.1Hz'], '1H', 7.09, 7.09), ('s', [], '3H', 3.97, 3.97)] | 15 | 13 | 15 |
10.1002_chem.201503474 | O(c1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1)C | 15 | 15 | [0.12316725 0.69296881 0.32476386 0.78203128] | [0.11764406 0.83281253 0.87818797 0.89843757] | 13C NMR | 150 MHz | CD3COCD3 | 154.7, 135.0, 133.9, 130.3, 129.8, 127.3, 126.8, 126.7, 126.2, 124.6, 123.8, 123.7, 123.5, 123.3, 123.1, 121.7, 113.3, 112.3, 112.0, 104.1, 55.3 | null | [(154.7, None, None), (135.0, None, None), (133.9, None, None), (130.3, None, None), (129.8, None, None), (127.3, None, None), (126.8, None, None), (126.7, None, None), (126.2, None, None), (124.6, None, None), (123.8, None, None), (123.7, None, None), (123.5, None, None), (123.3, None, None), (123.1, None, None), (121... | 21 | 21 | 21 |
10.1002_chem.201503474 | CC(C)c1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1 | 16 | 16 | [0.12730965 0.26210939 0.32283075 0.35078126] | [0.11819637 0.39902346 0.87929265 0.46328126] | 1H NMR | 600 MHz | CDCl3 | 8.84 (d, J = 7.2 Hz, 1H), 8.77 (d, J = 8.4 Hz, 2H), 8.71 (s, 1H), 8.40 (s, 1H), 8.00 (d, J = 7.8 Hz, 1H), 7.81 (t, J = 7.2 Hz, 1H), 7.66-7.61 (m, 3H), 7.53 (d, J = 8.4 Hz, 1H), 7.37 (d, J = 6.6 Hz, 1H), 3.29-3.22 (m, 1H), 1.50 (d, J = 6.6 Hz, 6H) | null | [('d', ['7.2Hz'], '1H', 8.84, 8.84), ('d', ['8.4Hz'], '2H', 8.77, 8.77), ('s', [], '1H', 8.71, 8.71), ('s', [], '1H', 8.4, 8.4), ('d', ['7.8Hz'], '1H', 8.0, 8.0), ('t', ['7.2Hz'], '1H', 7.81, 7.81), ('m', [], '3H', 7.66, 7.61), ('d', ['8.4Hz'], '1H', 7.53, 7.53), ('d', ['6.6Hz'], '1H', 7.37, 7.37), ('m', [], '1H', 3.29... | 19 | 14 | 19 |
10.1002_chem.201503474 | CC(C)c1ccc2[nH]c3c4ccccc4c4ccccc4c3c2c1 | 16 | 16 | [0.12730965 0.26210939 0.32283075 0.35078126] | [0.11819637 0.39902346 0.87929265 0.46328126] | 13C NMR | 150 MHz | CDCl3 | 141.3, 136.7, 134.0, 129.9, 127.3, 126.9, 126.6, 126.0, 123.9, 123.8, 123.6, 122.9, 122.4, 120.7, 119.1, 111.2, 34.7, 24.9 | null | [(141.3, None, None), (136.7, None, None), (134.0, None, None), (129.9, None, None), (127.3, None, None), (126.9, None, None), (126.6, None, None), (126.0, None, None), (123.9, None, None), (123.8, None, None), (123.6, None, None), (122.9, None, None), (122.4, None, None), (120.7, None, None), (119.1, None, None), (111... | 23 | 22 | 18 |
10.1002_chem.201503474 | Cc1ccc2c(c1)[nH]c1c3ccccc3c3ccccc3c21 | 16 | 16 | [0.12095797 0.66953131 0.29493861 0.75859378] | [0.11709173 0.80859382 0.87818797 0.87265631] | 1H NMR | 300 MHz | DMSO-d6 | 12.27 (s, 1H), 8.90 (t, J = 7.2 Hz, 2H), 8.81 (d, J = 8.1 Hz, 1H), 8.56 (d, J = 7.8 Hz, 1H), 8.38 (s, 1H), 7.80-7.68 (m, 3H), 7.62-7.55 (m, 2H), 7.26 (d, J = 8.4 Hz, 1H), 2.58 (s, 3H) | null | [('s', [], '1H', 12.27, 12.27), ('t', ['7.2Hz'], '2H', 8.9, 8.9), ('d', ['8.1Hz'], '1H', 8.81, 8.81), ('d', ['7.8Hz'], '1H', 8.56, 8.56), ('s', [], '1H', 8.38, 8.38), ('m', [], '3H', 7.8, 7.68), ('m', [], '2H', 7.62, 7.55), ('d', ['8.4Hz'], '1H', 7.26, 7.26), ('s', [], '3H', 2.58, 2.58)] | 15 | 13 | 15 |
10.1002_chem.201503474 | Cc1ccc2c(c1)[nH]c1c3ccccc3c3ccccc3c21 | 16 | 16 | [0.12095797 0.66953131 0.29493861 0.75859378] | [0.11709173 0.80859382 0.87818797 0.87265631] | 13C NMR | 75 MHz | CD3COCD3 | 137.2, 134.5, 130.3, 129.8, 129.2, 127.3, 126.8, 126.1, 125.1, 124.6, 123.8, 123.7, 123.6, 123.4, 123.0, 121.7, 121.3, 111.8, 111.4, 21.0 | null | [(137.2, None, None), (134.5, None, None), (130.3, None, None), (129.8, None, None), (129.2, None, None), (127.3, None, None), (126.8, None, None), (126.1, None, None), (125.1, None, None), (124.6, None, None), (123.8, None, None), (123.7, None, None), (123.6, None, None), (123.4, None, None), (123.0, None, None), (121... | 21 | 21 | 20 |
10.1002_chem.201503474 | O(c1cc2c(cc1OC)c1c([nH]2)c2ccccc2c2ccccc12)C | 17 | 17 | [0.12979509 0.25898438 0.33249634 0.34804689] | [0.11819637 0.39414065 0.87818797 0.48320315] | 1H NMR | 300 MHz | CD3COCD3 | 11.28 (br. s, 1H), 8.88 (d, J = 8.7 Hz, 2H), 8.83 (d, J = 8.1 Hz, 1H), 8.47 (dd, J = 7.8 Hz, 1.5 Hz, 1H), 8.09 (s, 1H), 7.77 (dt, J = 6.9 Hz, 1.2 Hz, 1H), 7.72-7.63 (m, 2H), 7.58 (dt, J = 8.1 Hz, 1.2 Hz, 1H), 7.28 (s, 1H), 4.04 (s, 3H), 3.95 (s, 3H) | null | [('brs', [], '1H', 11.28, 11.28), ('d', ['8.7Hz'], '2H', 8.88, 8.88), ('d', ['8.1Hz'], '1H', 8.83, 8.83), ('dd', ['7.8Hz', '1.5Hz'], '1H', 8.47, 8.47), ('s', [], '1H', 8.09, 8.09), ('dt', ['6.9Hz', '1.2Hz'], '1H', 7.77, 7.77), ('m', [], '2H', 7.72, 7.63), ('dt', ['8.1Hz', '1.2Hz'], '1H', 7.58, 7.58), ('s', [], '1H', 7.... | 17 | 13 | 17 |
10.1002_chem.201503474 | O(c1cc2c(cc1OC)c1c([nH]2)c2ccccc2c2ccccc12)C | 17 | 17 | [0.12979509 0.25898438 0.33249634 0.34804689] | [0.11819637 0.39414065 0.87818797 0.48320315] | 13C NMR | 75 MHz | CD3COCD3 | 149.9, 146.6, 135.0, 134.4, 131.0, 130.0, 128.1, 127.7, 126.5, 124.7, 124.6, 124.4, 124.20, 124.17, 122.3, 117.8, 113.5, 106.0, 96.4, 57.3, 56.3 | null | [(149.9, None, None), (146.6, None, None), (135.0, None, None), (134.4, None, None), (131.0, None, None), (130.0, None, None), (128.1, None, None), (127.7, None, None), (126.5, None, None), (124.7, None, None), (124.6, None, None), (124.4, None, None), (124.2, None, None), (124.17, None, None), (122.3, None, None), (11... | 22 | 22 | 21 |
10.1002_chem.201503474 | c1ccc2c(c1)c1ccccc1c1c3cc4c(cc3[nH]c21)OCO4 | 17 | 17 | [0.12206261 0.68906256 0.31067973 0.77968751] | [0.11819637 0.82812507 0.87818797 0.89375004] | 1H NMR | 300 MHz | DMSO-d6 | 12.27 (s, 1H), 8.86 (d, J = 7.8 Hz, 2H), 8.71 (d, J = 8.1 Hz, 1H), 8.49 (d, J = 7.8 Hz, 1H), 8.07 (s, 1H), 7.74 (t, J = 7.2 Hz, 2H), 7.65 (t, J = 7.8 Hz, 1H), 7.56 (t, J = 7.5 Hz, 1H), 7.22 (s, 1H), 6.11 (s, 2H) | null | [('s', [], '1H', 12.27, 12.27), ('d', ['7.8Hz'], '2H', 8.86, 8.86), ('d', ['8.1Hz'], '1H', 8.71, 8.71), ('d', ['7.8Hz'], '1H', 8.49, 8.49), ('s', [], '1H', 8.07, 8.07), ('t', ['7.2Hz'], '2H', 7.74, 7.74), ('t', ['7.8Hz'], '1H', 7.65, 7.65), ('t', ['7.5Hz'], '1H', 7.56, 7.56), ('s', [], '1H', 7.22, 7.22), ('s', [], '2H'... | 13 | 12 | 13 |
10.1002_chem.201503474 | c1ccc2c(c1)c1ccccc1c1c3cc4c(cc3[nH]c21)OCO4 | 17 | 17 | [0.12206261 0.68906256 0.31067973 0.77968751] | [0.11819637 0.82812507 0.87818797 0.89375004] | 13C NMR | 150 MHz | DMSO-d6 | 145.8, 143.4, 134.3, 133.7, 129.6, 128.8, 127.9, 127.3, 126.5, 126.1, 124.3, 124.2, 123.8, 123.7, 123.2, 122.1, 117.3, 112.2, 101.2, 100.7, 93.0 | null | [(145.8, None, None), (143.4, None, None), (134.3, None, None), (133.7, None, None), (129.6, None, None), (128.8, None, None), (127.9, None, None), (127.3, None, None), (126.5, None, None), (126.1, None, None), (124.3, None, None), (124.2, None, None), (123.8, None, None), (123.7, None, None), (123.2, None, None), (122... | 21 | 21 | 21 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccc(Br)cc1c1[nH]c3ccccc3c21)C | 18 | 18 | [0.11571093 0.65937504 0.28665381 0.76406251] | [0.11709173 0.81093751 0.87818797 0.87656256] | 1H NMR | 300 MHz | CD3COCD3 | 11.43 (br. s, 1H), 8.85 (d, J = 9.0 Hz, 1H), 8.81 (d, J = 9.0 Hz, 1H), 8.71 (d, J = 2.1 Hz, 1H), 8.57 (d, J = 7.8 Hz, 1H), 8.32 (d, J = 2.7 Hz, 1H), 7.79 (dd, J = 8.7 Hz, 2.1 Hz, 1H), 7.72 (d, J = 8.1 Hz, 1H), 7.49-7.42 (m, 2H), 7.35 (t, J = 7.2 Hz, 1H), 4.06 (s, 3H) | null | [('brs', [], '1H', 11.43, 11.43), ('d', ['9.0Hz'], '1H', 8.85, 8.85), ('d', ['9.0Hz'], '1H', 8.81, 8.81), ('d', ['2.1Hz'], '1H', 8.71, 8.71), ('d', ['7.8Hz'], '1H', 8.57, 8.57), ('d', ['2.7Hz'], '1H', 8.32, 8.32), ('dd', ['8.7Hz', '2.1Hz'], '1H', 7.79, 7.79), ('d', ['8.1Hz'], '1H', 7.72, 7.72), ('m', [], '2H', 7.49, 7.... | 14 | 12 | 14 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccc(Br)cc1c1[nH]c3ccccc3c21)C | 18 | 18 | [0.11571093 0.65937504 0.28665381 0.76406251] | [0.11709173 0.81093751 0.87818797 0.87656256] | 13C NMR | 75 MHz | CD3COCD3 | 157.6, 140.0, 132.7, 129.3, 129.0, 128.7, 127.2, 125.9, 125.6, 125.22, 125.19, 125.0, 124.8, 122.5, 121.4, 121.0, 118.1, 114.3, 112.7, 106.7, 55.9 | null | [(157.6, None, None), (140.0, None, None), (132.7, None, None), (129.3, None, None), (129.0, None, None), (128.7, None, None), (127.2, None, None), (125.9, None, None), (125.6, None, None), (125.22, None, None), (125.19, None, None), (125.0, None, None), (124.8, None, None), (122.5, None, None), (121.4, None, None), (1... | 21 | 21 | 21 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccc(F)cc1c1[nH]c3ccccc3c21)C | 19 | 19 | [0.14084148 0.29882814 0.30349957 0.41093753] | [0.11764406 0.45234376 0.87818797 0.51640628] | 1H NMR | 300 MHz | CD3COCD3 | 11.32 (br. s, 1H), 8.96-8.91 (m, 1H), 8.79 (d, J = 9.0 Hz, 1H), 8.56 (d, J = 7.8 Hz, 1H), 8.28 (d, J = 2.4 Hz, 1H), 8.21 (dd, J = 9.9 Hz, 2.7 Hz, 1H), 7.70 (d, J = 8.1 Hz, 1H), 7.49-7.41 (m, 3H), 7.35 (t, J = 7.2 Hz, 1H), 4.05 (s, 3H) | null | [('brs', [], '1H', 11.32, 11.32), ('m', [], '1H', 8.96, 8.91), ('d', ['9.0Hz'], '1H', 8.79, 8.79), ('d', ['7.8Hz'], '1H', 8.56, 8.56), ('d', ['2.4Hz'], '1H', 8.28, 8.28), ('dd', ['9.9Hz', '2.7Hz'], '1H', 8.21, 8.21), ('d', ['8.1Hz'], '1H', 7.7, 7.7), ('m', [], '3H', 7.49, 7.41), ('t', ['7.2Hz'], '1H', 7.35, 7.35), ('s'... | 14 | 12 | 14 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccc(F)cc1c1[nH]c3ccccc3c21)C | 19 | 19 | [0.14084148 0.29882814 0.30349957 0.41093753] | [0.11764406 0.45234376 0.87818797 0.51640628] | 13C NMR | 75 MHz | CD3COCD3 | 162.7 (d, JCF = 243.1 Hz), 157.6, 140.0, 133.3 (d, JCF = 3.4 Hz), 129.0, 128.0 (d, JCF = 8.9 Hz), 127.1 (d, JCF = 1.5 Hz), 126.0, 125.6 (d, JCF = 8.6 Hz), 125.0, 124.96, 124.8, 122.5, 121.1, 117.6, 115.0 (d, JCF = 22.8 Hz), 114.3, 112.7, 107.5 (d, JCF = 22.4 Hz), 106.9, 55.9 | null | [(162.7, 'd', 243.1), (157.6, None, None), (140.0, None, None), (133.3, 'd', 3.4), (129.0, None, None), (128.0, 'd', 8.9), (127.1, 'd', 1.5), (126.0, None, None), (125.6, 'd', 8.6), (125.0, None, None), (124.96, None, None), (124.8, None, None), (122.5, None, None), (121.1, None, None), (117.6, None, None), (115.0, 'd'... | 21 | 21 | 21 |
10.1002_chem.201503474 | Cc1ccc2[nH]c3c4ccccc4c4cc(C)ccc4c3c2c1 | 19 | 19 | [0.12261493 0.74609382 0.31316516 0.85859379] | [0.11930102 0.88828131 0.64897544 0.90390631] | 1H NMR | 300 MHz | CD3COCD3 | 11.30 (br. s, 1H), 8.93-8.88 (m, 1H), 8.78 (d, J = 8.4 Hz, 1H), 8.71 (s, 1H), 8.52-8.49 (m, 1H), 8.40 (s, 1H), 7.77-7.69 (m, 2H), 7.63 (dd, J = 8.4 Hz, 1.2 Hz, 1H), 7.59 (d, J = 8.1 Hz, 1H), 7.25 (d, J = 8.1 Hz, 1H), 2.64 (s, 3H), 2.61 (s, 3H) | null | [('brs', [], '1H', 11.3, 11.3), ('m', [], '1H', 8.93, 8.88), ('d', ['8.4Hz'], '1H', 8.78, 8.78), ('s', [], '1H', 8.71, 8.71), ('m', [], '1H', 8.52, 8.49), ('s', [], '1H', 8.4, 8.4), ('m', [], '2H', 7.77, 7.69), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.63, 7.63), ('d', ['8.1Hz'], '1H', 7.59, 7.59), ('d', ['8.1Hz'], '1H', 7.25... | 17 | 13 | 17 |
10.1002_chem.201503474 | Cc1ccc2[nH]c3c4ccccc4c4cc(C)ccc4c3c2c1 | 19 | 19 | [0.12261493 0.74609382 0.31316516 0.85859379] | [0.11930102 0.88828131 0.64897544 0.90390631] | 13C NMR | 75 MHz | CD3COCD3 | 138.2, 135.0, 133.6, 130.6, 130.0, 129.7, 129.0, 127.9, 127.6, 127.0, 126.0, 125.6, 124.8, 124.6, 124.5, 124.1, 122.7, 122.2, 112.9, 112.3, 21.97, 21.93 | null | [(138.2, None, None), (135.0, None, None), (133.6, None, None), (130.6, None, None), (130.0, None, None), (129.7, None, None), (129.0, None, None), (127.9, None, None), (127.6, None, None), (127.0, None, None), (126.0, None, None), (125.6, None, None), (124.8, None, None), (124.6, None, None), (124.5, None, None), (124... | 22 | 22 | 22 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccccc1c1[nH]c3ccc(C)cc3c21)C | 20 | 20 | [0.13504212 0.34960941 0.32586852 0.46210938] | [0.11819637 0.52187501 0.87818797 0.58593754] | 1H NMR | 600 MHz | CD3COCD3 | 11.22 (br. s, 1H), 8.89 (d, J = 8.4 Hz, 1H), 8.81 (d, J = 8.4 Hz, 1H), 8.48 (m, 1H), 8.37 (s, 1H), 8.34 (d, J = 3.0 Hz, 1H), 7.71 (dt, J = 7.8 Hz, 1.2 Hz, 1H), 7.67 (dt, J = 7.8 Hz, 1.8 Hz, 1H), 7.56 (d, J = 8.4 Hz, 1H), 7.44 (dd, J = 8.4 Hz, 2.4 Hz, 1H), 7.23 (dd, J = 8.4 Hz, 1.2 Hz, 1H), 4.05 (s, 3H), 2.58 (s, 3H) | null | [('brs', [], '1H', 11.22, 11.22), ('d', ['8.4Hz'], '1H', 8.89, 8.89), ('d', ['8.4Hz'], '1H', 8.81, 8.81), ('m', [], '1H', 8.48, 8.48), ('s', [], '1H', 8.37, 8.37), ('d', ['3.0Hz'], '1H', 8.34, 8.34), ('dt', ['7.8Hz', '1.2Hz'], '1H', 7.71, 7.71), ('dt', ['7.8Hz', '1.8Hz'], '1H', 7.67, 7.67), ('d', ['8.4Hz'], '1H', 7.56,... | 17 | 13 | 17 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccccc1c1[nH]c3ccc(C)cc3c21)C | 20 | 20 | [0.13504212 0.34960941 0.32586852 0.46210938] | [0.11819637 0.52187501 0.87818797 0.58593754] | 13C NMR | 75 MHz | CD3COCD3 | 157.3, 138.2, 134.3, 130.4, 129.9, 129.2, 127.8, 126.8, 126.0, 125.9, 125.5, 125.4, 125.0, 124.4, 122.7, 122.2, 117.6, 113.0, 112.3, 106.9, 55.9, 21.96 | null | [(157.3, None, None), (138.2, None, None), (134.3, None, None), (130.4, None, None), (129.9, None, None), (129.2, None, None), (127.8, None, None), (126.8, None, None), (126.0, None, None), (125.9, None, None), (125.5, None, None), (125.4, None, None), (125.0, None, None), (124.4, None, None), (122.7, None, None), (122... | 22 | 22 | 22 |
10.1002_chem.201503474 | CC(C)Cc1ccc2c(c1)c1ccccc1c1[nH]c3ccccc3c21 | 21 | 21 | [0.12730965 0.04580078 0.28140679 0.18115236] | [0.11819637 0.22265627 0.87818797 0.31132815] | 1H NMR | 600 MHz | CDCl3 | 8.90 (br. s, 1H), 8.82-8.81 (m, 1H), 8.72 (d, J = 7.8 Hz, 1H), 8.54-8.53 (m, 2H), 8.13-8.10 (m, 1H), 7.68-7.66 (m, 2H), 7.63 (d, J = 7.8 Hz, 1H), 7.58 (dd, J = 8.4 Hz, 1.8 Hz, 1H), 7.44 (t, J = 7.2 Hz, 1H), 7.39 (t, J = 7.8 Hz, 1H), 2.78 (d, J = 7.8 Hz, 2H), 2.10-2.05 (m, 1H), 1.02 (d, J = 6.6 Hz, 6H) | null | [('brs', [], '1H', 8.9, 8.9), ('m', [], '1H', 8.82, 8.81), ('d', ['7.8Hz'], '1H', 8.72, 8.72), ('m', [], '2H', 8.54, 8.53), ('m', [], '1H', 8.13, 8.1), ('m', [], '2H', 7.68, 7.66), ('d', ['7.8Hz'], '1H', 7.63, 7.63), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.58, 7.58), ('t', ['7.2Hz'], '1H', 7.44, 7.44), ('t', ['7.8Hz'], '1H'... | 21 | 15 | 21 |
10.1002_chem.201503474 | CC(C)Cc1ccc2c(c1)c1ccccc1c1[nH]c3ccccc3c21 | 21 | 21 | [0.12730965 0.04580078 0.28140679 0.18115236] | [0.11819637 0.22265627 0.87818797 0.31132815] | 13C NMR | 150 MHz | CDCl3 | 138.2, 137.0, 133.3, 129.9, 128.8, 127.9, 126.9, 126.5, 126.0, 124.8, 124.0, 123.8, 123.7, 123.5, 122.4, 121.8, 120.7, 120.5, 112.9, 111.3, 45.9, 30.6, 22.5 | null | [(138.2, None, None), (137.0, None, None), (133.3, None, None), (129.9, None, None), (128.8, None, None), (127.9, None, None), (126.9, None, None), (126.5, None, None), (126.0, None, None), (124.8, None, None), (124.0, None, None), (123.8, None, None), (123.7, None, None), (123.5, None, None), (122.4, None, None), (121... | 24 | 23 | 23 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1ccc(Br)cc1c1[nH]c3ccccc3c21 | 21 | 21 | [0.12786196 0.52500002 0.29687175 0.63125001] | [0.11764406 0.6816407 0.87708339 0.74570318] | 1H NMR | 600 MHz | CD3COCD3 | 11.46 (br. s, 1H), 8.86 (d, J = 9.0 Hz, 1H), 8.77 (d, J = 8.4 Hz, 1H), 8.71 (d, J = 1.8 Hz, 1H), 8.70 (s, 1H), 8.58 (d, J = 7.8 Hz, 1H), 7.8 (dd, J = 9.0 Hz, 2.4 Hz, 1H), 7.71 (d, J = 8.4 Hz, 1H), 7.66 (dd, J = 8.4 Hz, 1.2, 1H), 7.44 (dt, J = 6.6 Hz, 0.6 Hz, 1H), 7.35 (dt, J = 7.8 Hz, 1.2 Hz, 1H), 2.63 (s, 3H) | null | [('brs', [], '1H', 11.46, 11.46), ('d', ['9.0Hz'], '1H', 8.86, 8.86), ('d', ['8.4Hz'], '1H', 8.77, 8.77), ('d', ['1.8Hz'], '1H', 8.71, 8.71), ('s', [], '1H', 8.7, 8.7), ('d', ['7.8Hz'], '1H', 8.58, 8.58), ('dd', ['9.0Hz', '2.4Hz'], '1H', 7.8, 7.8), ('d', ['8.4Hz'], '1H', 7.71, 7.71), ('dd', "['8.4Hz', '1.2Hz']", '1H', ... | 14 | 12 | 14 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1ccc(Br)cc1c1[nH]c3ccccc3c21 | 21 | 21 | [0.12786196 0.52500002 0.29687175 0.63125001] | [0.11764406 0.6816407 0.87708339 0.74570318] | 13C NMR | 75 MHz | CD3COCD3 | 140.0, 134.2, 133.5, 130.2, 129.6, 129.3, 128.8, 127.4, 127.0, 125.5, 125.2, 125.04, 125.01, 124.6, 124.5, 122.6, 121.3, 121.2, 114.2, 112.7, 21.9 | null | [(140.0, None, None), (134.2, None, None), (133.5, None, None), (130.2, None, None), (129.6, None, None), (129.3, None, None), (128.8, None, None), (127.4, None, None), (127.0, None, None), (125.5, None, None), (125.2, None, None), (125.04, None, None), (125.01, None, None), (124.6, None, None), (124.5, None, None), (1... | 21 | 21 | 21 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1ccc(F)cc1c1[nH]c3ccccc3c21 | 22 | 22 | [0.12095797 0.15205079 0.28554919 0.25976564] | [0.11819637 0.30058595 0.87708339 0.36503909] | 1H NMR | 600 MHz | CD3COCD3 | 11.34 (br. s, 1H), 8.85 (dd, J = 9.0 Hz, 5.4 Hz, 1H), 8.68 (d, J = 7.8 Hz, 1H), 8.56 (s, 1H), 8.52 (d, J = 8.4 Hz, 1H), 8.17 (dd, J = 9.6 Hz, 2.4 Hz, 1H), 7.68 (d, J = 8.4 Hz, 1H), 7.55 (d, J = 7.8 Hz, 1H), 7.43-7.40 (m, 2H), 7.34 (t, J = 7.2 Hz, 1H), 2.58 (s, 3H) | null | [('brs', [], '1H', 11.34, 11.34), ('dd', ['9.0Hz', '5.4Hz'], '1H', 8.85, 8.85), ('d', ['7.8Hz'], '1H', 8.68, 8.68), ('s', [], '1H', 8.56, 8.56), ('d', ['8.4Hz'], '1H', 8.52, 8.52), ('dd', ['9.6Hz', '2.4Hz'], '1H', 8.17, 8.17), ('d', ['8.4Hz'], '1H', 7.68, 7.68), ('d', ['7.8Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 7.43,... | 14 | 12 | 14 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1ccc(F)cc1c1[nH]c3ccccc3c21 | 22 | 22 | [0.12095797 0.15205079 0.28554919 0.25976564] | [0.11819637 0.30058595 0.87708339 0.36503909] | 13C NMR | 150 MHz | CD3COCD3 | 161.5 (d, JCF = 240.0 Hz), 138.8, 133.1, 133.0 (d, JCF = 3.3 Hz), 128.6, 127.3, 126.6 (d, JCF = 3.6 Hz), 126.5, 126.3(d, JCF = 2.7 Hz), 124.3 (d, JCF = 8.8 Hz), 124.1, 123.9, 123.5 (d, JCF = 9.7 Hz), 121.6, 120.1, 114.1(d, JCF = 22.9 Hz), 113.1, 111.7, 111.6, 106.5 (d, JCF = 22.2 Hz), 20.9 | null | [(161.5, 'd', 240.0), (138.8, None, None), (133.1, None, None), (133.0, 'd', 3.3), (128.6, None, None), (127.3, None, None), (126.6, 'd', 3.6), (126.5, None, None), (126.3, 'd', 2.7), (124.3, 'd', 8.8), (124.1, None, None), (123.9, None, None), (123.5, 'd', 9.7), (121.6, None, None), (120.1, None, None), (114.1, 'd', 2... | 21 | 21 | 21 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1ccc(C)cc1c1[nH]c3ccccc3c21 | 22 | 22 | [0.11543478 0.61406253 0.27560743 0.71875007] | [0.11764406 0.76328131 0.87763573 0.87421879] | 1H NMR | 300 MHz | CD3COCD3 | 11.38 (br. s, 1H), 8.80 (d, J = 8.4 Hz, 1H), 8.75 (d, J = 8.4 Hz, 1H), 8.67 (s, 1H), 8.57 (d, J = 7.8 Hz, 1H), 8.32 (s, 1H), 7.71 (d, J = 7.8 Hz, 1H), 7.61 (dd, J = 8.1 Hz, 1.2 Hz, 1H), 7.55 (dd, J = 8.7 Hz, 1.5 Hz, 1H), 7.41 (dt, J = 7.2 Hz, 1.2 Hz, 1H), 7.34 (dt, J = 7.8 Hz, 1.2 Hz, 1H), 2.63 (s, 3H), 2.61 (s, 3H) | null | [('brs', [], '1H', 11.38, 11.38), ('d', ['8.4Hz'], '1H', 8.8, 8.8), ('d', ['8.4Hz'], '1H', 8.75, 8.75), ('s', [], '1H', 8.67, 8.67), ('d', ['7.8Hz'], '1H', 8.57, 8.57), ('s', [], '1H', 8.32, 8.32), ('d', ['7.8Hz'], '1H', 7.71, 7.71), ('dd', ['8.1Hz', '1.2Hz'], '1H', 7.61, 7.61), ('dd', ['8.7Hz', '1.5Hz'], '1H', 7.55, 7... | 17 | 13 | 17 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1ccc(C)cc1c1[nH]c3ccccc3c21 | 22 | 22 | [0.11543478 0.61406253 0.27560743 0.71875007] | [0.11764406 0.76328131 0.87763573 0.87421879] | 13C NMR | 75 MHz | CD3COCD3 | 139.9, 137.4, 134.8, 133.7, 129.4, 128.7, 128.6, 128.5, 128.1, 125.4, 124.8, 124.7, 124.5, 124.4, 124.1, 122.5, 122.4, 121.0, 113.2, 112.6, 21.9, 21.7 | null | [(139.9, None, None), (137.4, None, None), (134.8, None, None), (133.7, None, None), (129.4, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.1, None, None), (125.4, None, None), (124.8, None, None), (124.7, None, None), (124.5, None, None), (124.4, None, None), (124.1, None, None), (122... | 22 | 22 | 22 |
10.1002_chem.201503474 | CC(C)(C)c1ccc2c(c1)c1ccc(C(C)(C)C)cc1c1[nH]c3ccccc3c21 | 23 | 23 | [0.12095797 0.29101564 0.30432805 0.42382816] | [0.11819637 0.47656254 0.87818797 0.58984379] | 1H NMR | 300 MHz | CD3COCD3 | 11.57 (br. s, 1H), 8.90 (d, J = 9.0 Hz, 1H), 8.88 (s, 1H), 8.80 (d, J = 8.4 Hz, 1H), 8.59 (d, J = 7.2 Hz, 1H), 8.57 (s, 1H), 7.89 (dd, J = 8.4 Hz, 1.8 Hz, 1H), 7.83 (dd, J = 9.0 Hz, 2.1 Hz, 1H), 7.70 (d, J = 7.5 Hz, 1H), 7.41 (dt, J = 7.2 Hz, 1.5 Hz, 1H), 7.35 (dt, J = 7.5 Hz, 1.5 Hz, 1H), 1.55 (s, 9H), 1.52 (s, 9H) | null | [('brs', [], '1H', 11.57, 11.57), ('d', ['9.0Hz'], '1H', 8.9, 8.9), ('s', [], '1H', 8.88, 8.88), ('d', ['8.4Hz'], '1H', 8.8, 8.8), ('d', ['7.2Hz'], '1H', 8.59, 8.59), ('s', [], '1H', 8.57, 8.57), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.89, 7.89), ('dd', ['9.0Hz', '2.1Hz'], '1H', 7.83, 7.83), ('d', ['7.5Hz'], '1H', 7.7, 7.7)... | 29 | 13 | 29 |
10.1002_chem.201503474 | CC(C)(C)c1ccc2c(c1)c1ccc(C(C)(C)C)cc1c1[nH]c3ccccc3c21 | 23 | 23 | [0.12095797 0.29101564 0.30432805 0.42382816] | [0.11819637 0.47656254 0.87818797 0.58984379] | 13C NMR | 75 MHz | CD3COCD3 | 150.6, 146.8, 139.8, 135.4, 128.9, 128.6, 127.5, 125.9, 125.5, 125.2, 124.6, 124.4, 124.3, 123.8, 122.3, 120.9, 120.3, 118.8, 113.0, 112.5, 35.7, 35.6, 32.0, 31.8 | null | [(150.6, None, None), (146.8, None, None), (139.8, None, None), (135.4, None, None), (128.9, None, None), (128.6, None, None), (127.5, None, None), (125.9, None, None), (125.5, None, None), (125.2, None, None), (124.6, None, None), (124.4, None, None), (124.3, None, None), (123.8, None, None), (122.3, None, None), (120... | 28 | 24 | 24 |
10.1002_chem.201503474 | CC(C)(C)c1ccc2c(c1)c1ccc(Br)cc1c1[nH]c3ccccc3c21 | 24 | 24 | [0.13752756 0.04042969 0.30488037 0.16210938] | [0.11764406 0.20195314 0.87818797 0.29023438] | 1H NMR | 600 MHz | CDCl3 | 8.61 (br. s, 1H), 8.60 (d, J = 6.0 Hz, 1H), 8.53-8.51 (m, 2H), 8.44 (d, J = 7.8 Hz, 1H), 8.03 (d, J = 1.8 Hz, 1H), 7.82 (dd, J = 9.0 Hz, 1.8 Hz, 1H), 7.65 (dd, J = 9.0 Hz, 2.4 Hz, 1H), 7.54 (d, J = 7.8 Hz, 1H), 7.44 (dt, J = 6.6 Hz, 1.2 Hz, 1H), 7.38 (dt, J = 7.2 Hz, 0.6 Hz, 1H), 1.56 (s, 9H) | null | [('brs', [], '1H', 8.61, 8.61), ('d', ['6.0Hz'], '1H', 8.6, 8.6), ('m', [], '2H', 8.53, 8.51), ('d', ['7.8Hz'], '1H', 8.44, 8.44), ('d', ['1.8Hz'], '1H', 8.03, 8.03), ('dd', ['9.0Hz', '1.8Hz'], '1H', 7.82, 7.82), ('dd', ['9.0Hz', '2.4Hz'], '1H', 7.65, 7.65), ('d', ['7.8Hz'], '1H', 7.54, 7.54), ('dt', ['6.6Hz', '1.2Hz']... | 20 | 12 | 20 |
10.1002_chem.201503474 | CC(C)(C)c1ccc2c(c1)c1ccc(Br)cc1c1[nH]c3ccccc3c21 | 24 | 24 | [0.13752756 0.04042969 0.30488037 0.16210938] | [0.11764406 0.20195314 0.87818797 0.29023438] | 13C NMR | 150 MHz | CDCl3 | 146.4, 138.2, 131.9, 128.7, 128.5, 127.4, 126.0, 125.7, 125.5, 124.5, 124.2, 123.7, 123.6, 123.3, 121.8, 120.6, 120.3, 119.1, 113.6, 111.4, 35.0, 31.6 | null | [(146.4, None, None), (138.2, None, None), (131.9, None, None), (128.7, None, None), (128.5, None, None), (127.4, None, None), (126.0, None, None), (125.7, None, None), (125.5, None, None), (124.5, None, None), (124.2, None, None), (123.7, None, None), (123.6, None, None), (123.3, None, None), (121.8, None, None), (120... | 24 | 22 | 22 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1ccc(Br)cc1c1[nH]c3ccc(C)cc3c21 | 24 | 24 | [0.12316725 0.51093754 0.32863012 0.62343751] | [0.11709173 0.66132817 0.87818797 0.72539065] | 1H NMR | 300 MHz | CD3COCD3 | 11.35 (br. s, 1H), 8.83 (d, J = 9.0 Hz, 1H), 8.76 (d, J = 8.4 Hz, 1H), 8.68-8.66 (m, 2H), 8.39 (s, 1H), 7.78 (dd, J = 9.0 Hz, 2.1 Hz, 1H), 7.64 (d, J = 8.1 Hz, 1H), 7.60 (d, J = 8.4 Hz, 1H), 7.28 (d, J = 8.4 Hz, 1H), 2.63 (s, 3H), 2.61 (s, 3H) | null | [('brs', [], '1H', 11.35, 11.35), ('d', ['9.0Hz'], '1H', 8.83, 8.83), ('d', ['8.4Hz'], '1H', 8.76, 8.76), ('m', [], '2H', 8.68, 8.66), ('s', [], '1H', 8.39, 8.39), ('dd', ['9.0Hz', '2.1Hz'], '1H', 7.78, 7.78), ('d', ['8.1Hz'], '1H', 7.64, 7.64), ('d', ['8.4Hz'], '1H', 7.6, 7.6), ('d', ['8.4Hz'], '1H', 7.28, 7.28), ('s'... | 16 | 12 | 16 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1ccc(Br)cc1c1[nH]c3ccc(C)cc3c21 | 24 | 24 | [0.12316725 0.51093754 0.32863012 0.62343751] | [0.11709173 0.66132817 0.87818797 0.72539065] | 13C NMR | 150 MHz | CD3COCD3 | 137.3, 133.1, 132.6, 129.3, 129.2, 128.5, 128.3, 127.9, 126.4, 126.0, 125.6, 124.6, 124.3, 124.2, 123.63, 123.54, 121.4, 120.2, 112.9, 111.4, 20.94, 20.88 | null | [(137.3, None, None), (133.1, None, None), (132.6, None, None), (129.3, None, None), (129.2, None, None), (128.5, None, None), (128.3, None, None), (127.9, None, None), (126.4, None, None), (126.0, None, None), (125.6, None, None), (124.6, None, None), (124.3, None, None), (124.2, None, None), (123.63, None, None), (12... | 22 | 22 | 22 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1ccc(F)cc1c1[nH]c3ccc(C)cc3c21 | 25 | 25 | [0.12316725 0.09863282 0.32365924 0.20917969] | [0.11819637 0.25195314 0.87929265 0.31601565] | 1H NMR | 300 MHz | CD3COCD3 | 11.27 (br. s, 1H), 8.99-8.94 (m, 1H), 8.77 (d, J = 8.4 Hz, 1H), 8.66 (s, 1H), 8.40 (s, 1H), 8.21 (dd, J = 9.9 Hz, 2.7 Hz, 1H), 7.64-7.58 (m, 2H), 7.48 (dt, J = 8.7 Hz, 2.7 Hz, 1H), 7.28 (dd, J = 8.1 Hz, 1.5 Hz, 1H), 2.63 (s, 3H), 2.61 (s, 3H) | null | [('brs', [], '1H', 11.27, 11.27), ('m', [], '1H', 8.99, 8.94), ('d', ['8.4Hz'], '1H', 8.77, 8.77), ('s', [], '1H', 8.66, 8.66), ('s', [], '1H', 8.4, 8.4), ('dd', ['9.9Hz', '2.7Hz'], '1H', 8.21, 8.21), ('m', [], '2H', 7.64, 7.58), ('dt', ['8.7Hz', '2.7Hz'], '1H', 7.48, 7.48), ('dd', ['8.1Hz', '1.5Hz'], '1H', 7.28, 7.28)... | 16 | 12 | 16 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1ccc(F)cc1c1[nH]c3ccc(C)cc3c21 | 25 | 25 | [0.12316725 0.09863282 0.32365924 0.20917969] | [0.11819637 0.25195314 0.87929265 0.31601565] | 13C NMR | 75 MHz | CD3COCD3 | 162.6 (d, JCF = 242.7 Hz), 138.3, 134.3 (d, JCF = 3.4 Hz), 134.0, 130.3, 129.6, 128.5, 127.7, 127.64, 127.61, 127.3 (d, JCF = 2.0 Hz), 126.5, 125.5 (d, JCF = 8.9 Hz),125.4, 124.6 (d, JCF = 8.9 Hz), 122.5, 115.1 (d, JCF = 23.4 Hz), 113.9, 112.4, 107.5 (d, JCF = 22.0 Hz), 21.96, 21.93 | null | [(162.6, 'd', 242.7), (138.3, None, None), (134.3, 'd', 3.4), (134.0, None, None), (130.3, None, None), (129.6, None, None), (128.5, None, None), (127.7, None, None), (127.64, None, None), (127.61, None, None), (127.3, 'd', 2.0), (126.5, None, None), (125.5, 'd', 8.9), (125.4, None, None), (124.6, 'd', 8.9), (122.5, No... | 22 | 22 | 22 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccc(Br)cc1c1[nH]c3ccc(C)cc3c21)C | 25 | 25 | [0.12261493 0.54687504 0.32945857 0.65781256] | [0.11709173 0.71484382 0.87818797 0.77890631] | 1H NMR | 300 MHz | CD3COCD3 | 11.27 (br. s, 1H), 8.83 (d, J = 7.5 Hz, 1H), 8.80 (d, J = 7.5 Hz, 1H), 8.68 (d, J = 2.1 Hz, 1H), 8.38 (s, 1H), 8.30 (d, J = 2.4 Hz, 1H), 7.77 (dd, J = 9.0 Hz, 2.1 Hz, 1H), 7.60 (d, J = 8.4 Hz, 1H), 7.46 (dd, J = 8.7 Hz, 2.4 Hz, 1H ), 7.28 (dd, J = 8.1 Hz, 0.9 Hz, 1H), 4.06 (s, 3H), 2.60 (s, 3H) | null | [('brs', [], '1H', 11.27, 11.27), ('d', ['7.5Hz'], '1H', 8.83, 8.83), ('d', ['7.5Hz'], '1H', 8.8, 8.8), ('d', ['2.1Hz'], '1H', 8.68, 8.68), ('s', [], '1H', 8.38, 8.38), ('d', ['2.4Hz'], '1H', 8.3, 8.3), ('dd', ['9.0Hz', '2.1Hz'], '1H', 7.77, 7.77), ('d', ['8.4Hz'], '1H', 7.6, 7.6), ('dd', ['8.7Hz', '2.4Hz'], '1H', 7.46... | 16 | 12 | 16 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccc(Br)cc1c1[nH]c3ccc(C)cc3c21)C | 25 | 25 | [0.12261493 0.54687504 0.32945857 0.65781256] | [0.11709173 0.71484382 0.87818797 0.77890631] | 13C NMR | 75 MHz | CD3COCD3 | 157.6, 138.4, 132.9, 130.2, 129.3, 129.0, 128.7, 127.3, 126.6, 126.1, 125.8, 125.4, 125.2, 125.1, 122.3, 121.5, 118.2, 114.1, 112.4, 106.7, 55.9, 21.9 | null | [(157.6, None, None), (138.4, None, None), (132.9, None, None), (130.2, None, None), (129.3, None, None), (129.0, None, None), (128.7, None, None), (127.3, None, None), (126.6, None, None), (126.1, None, None), (125.8, None, None), (125.4, None, None), (125.2, None, None), (125.1, None, None), (122.3, None, None), (121... | 22 | 22 | 22 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccc(F)cc1c1[nH]c3ccc(C)cc3c21)C | 26 | 26 | [0.12040566 0.23007813 0.30267108 0.34101563] | [0.1187487 0.39375001 0.87874031 0.45859377] | 1H NMR | 300 MHz | CD3COCD3 | 11.17 (br. s, 1H), 8.93-8.88 (m, 1H), 8.77 (d, J = 8.7 Hz, 1H), 8.36 (s, 1H), 8.25 (d, J = 1.8 Hz, 1H), 8.17 (dd, J = 10.2 Hz, 2.4 Hz, 1H), 7.56 (d, J = 8.4 Hz, 1H), 7.47-7.40 (m, 2H), 7.26 (d, J = 8.4 Hz, 1H), 4.04 (s, 3H), 2.60 (s, 3H) | null | [('brs', [], '1H', 11.17, 11.17), ('m', [], '1H', 8.93, 8.88), ('d', ['8.7Hz'], '1H', 8.77, 8.77), ('s', [], '1H', 8.36, 8.36), ('d', ['1.8Hz'], '1H', 8.25, 8.25), ('dd', ['10.2Hz', '2.4Hz'], '1H', 8.17, 8.17), ('d', ['8.4Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.47, 7.4), ('d', ['8.4Hz'], '1H', 7.26, 7.26), ('s', [],... | 16 | 12 | 16 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccc(F)cc1c1[nH]c3ccc(C)cc3c21)C | 26 | 26 | [0.12040566 0.23007813 0.30267108 0.34101563] | [0.1187487 0.39375001 0.87874031 0.45859377] | 13C NMR | 75 MHz | CD3COCD3 | 162.6 (d, JCF = 243.0 Hz), 157.5, 138.3, 133.5 (d, JCF = 3.4 Hz), 130.1, 128.9, 127.9 (d, JCF = 8.9 Hz), 127.0, 126.5, 126.0, 125.7 (d, JCF = 8.8 Hz), 125.2, 124.9, 122.3, 117.5, 114.8 (d, JCF = 23.3 Hz), 114.0, 112.4, 107.4 (d, JCF = 22.4 Hz), 106.8, 55.9, 22.0 | null | [(162.6, 'd', 243.0), (157.5, None, None), (138.3, None, None), (133.5, 'd', 3.4), (130.1, None, None), (128.9, None, None), (127.9, 'd', 8.9), (127.0, None, None), (126.5, None, None), (126.0, None, None), (125.7, 'd', 8.8), (125.2, None, None), (124.9, None, None), (122.3, None, None), (117.5, None, None), (114.8, 'd... | 22 | 22 | 22 |
10.1002_chem.201503474 | Cc1cc2c3ccc(Br)cc3c3[nH]c4ccccc4c3c2cc1C | 27 | 27 | [0.11792022 0.26679688 0.28637767 0.37382815] | [0.11709173 0.42382816 0.87929265 0.4871094 ] | 1H NMR | 600 MHz | DMSO-d6 | 12.36 (s, 1H), 8.81 (d, J = 9.0 Hz, 1H), 8.80 (d, J = 1.8 Hz, 1H), 8.63 (s, 1H), 8.61 (d, J = 8.4 Hz, 1H), 8.54 (s, 1H), 7.79 (dd, J = 9.0 Hz, 2.4 Hz, 1H), 7.69 (d, J = 7.8 Hz, 1H), 7.44 (t, J = 7.2 Hz, 1H), 7.33 (t, J = 7.2 Hz, 1H), 2.51 (s, 3H), 2.50 (s, 3H) | null | [('s', [], '1H', 12.36, 12.36), ('d', ['9.0Hz'], '1H', 8.81, 8.81), ('d', ['1.8Hz'], '1H', 8.8, 8.8), ('s', [], '1H', 8.63, 8.63), ('d', ['8.4Hz'], '1H', 8.61, 8.61), ('s', [], '1H', 8.54, 8.54), ('dd', ['9.0Hz', '2.4Hz'], '1H', 7.79, 7.79), ('d', ['7.8Hz'], '1H', 7.69, 7.69), ('t', ['7.2Hz'], '1H', 7.44, 7.44), ('t', ... | 16 | 12 | 16 |
10.1002_chem.201503474 | Cc1cc2c3ccc(Br)cc3c3[nH]c4ccccc4c3c2cc1C | 27 | 27 | [0.11792022 0.26679688 0.28637767 0.37382815] | [0.11709173 0.42382816 0.87929265 0.4871094 ] | 13C NMR | 150 MHz | DMSO-d6 | 139.0, 137.6, 133.0, 132.9, 129.1, 128.3, 128.2, 126.6, 124.8, 124.6, 124.44, 124.38, 124.3, 124.1, 123.7, 122.1, 120.4, 120.1, 112.5, 112.2, 20.31, 20.27 | null | [(139.0, None, None), (137.6, None, None), (133.0, None, None), (132.9, None, None), (129.1, None, None), (128.3, None, None), (128.2, None, None), (126.6, None, None), (124.8, None, None), (124.6, None, None), (124.44, None, None), (124.38, None, None), (124.3, None, None), (124.1, None, None), (123.7, None, None), (1... | 22 | 22 | 22 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccccc1c1[nH]c3ccccc3c21)C | 28 | 28 | [0.13117589 0.2591797 0.28306376 0.36972658] | [0.11819637 0.42812501 0.87929265 0.49140629] | 1H NMR | 300 MHz | CD3COCD3 | 11.38 (br. s, 1H), 8.93-8.87 (m, 1H), 8.82 (d, J = 9.0 Hz, 1H), 8.58-8.51 (m, 2H), 8.37 (d, J = 2.4 Hz, 1H), 7.77-7.69 (m, 3H), 7.47 (dd, J = 9.0 Hz, 2.7 Hz, 1H), 7.41-7.31 (m, 2H), 4.07 (s, 3H) | null | [('brs', [], '1H', 11.38, 11.38), ('m', [], '1H', 8.93, 8.87), ('d', ['9.0Hz'], '1H', 8.82, 8.82), ('m', [], '2H', 8.58, 8.51), ('d', ['2.4Hz'], '1H', 8.37, 8.37), ('m', [], '3H', 7.77, 7.69), ('dd', ['9.0Hz', '2.7Hz'], '1H', 7.47, 7.47), ('m', [], '2H', 7.41, 7.31), ('s', [], '3H', 4.07, 4.07)] | 15 | 13 | 15 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1ccccc1c1[nH]c3ccccc3c21)C | 28 | 28 | [0.13117589 0.2591797 0.28306376 0.36972658] | [0.11819637 0.42812501 0.87929265 0.49140629] | 13C NMR | 75 MHz | CD3COCD3 | 157.5, 139.9, 134.1, 130.5, 129.3, 127.9, 126.9, 125.9, 125.4, 125.2, 125.1, 124.6, 124.3, 122.8, 122.3, 120.9, 117.7, 113.3, 112.6, 107.0, 55.9 | null | [(157.5, None, None), (139.9, None, None), (134.1, None, None), (130.5, None, None), (129.3, None, None), (127.9, None, None), (126.9, None, None), (125.9, None, None), (125.4, None, None), (125.2, None, None), (125.1, None, None), (124.6, None, None), (124.3, None, None), (122.8, None, None), (122.3, None, None), (120... | 21 | 21 | 21 |
10.1002_chem.201503474 | Clc1ccc2c(c1)c1ccccc1c1[nH]c3ccccc3c21 | 28 | 28 | [0.13007125 0.66718754 0.28251142 0.77734382] | [0.11764406 0.81250007 0.87708339 0.87812504] | 1H NMR | 300 MHz | CDCl3 | 8.91 (br. s, 1H), 8.70-8.67 (m, 3H), 8.46 (d, J = 7.5 Hz, 1H), 8.11-8.08 (m, 1H), 7.73-7.63 (m, 4H), 7.48 (t, J = 7.2 Hz, 1H), 7.41 (t, J = 7.5 Hz, 1H) | null | [('brs', [], '1H', 8.91, 8.91), ('m', [], '3H', 8.7, 8.67), ('d', ['7.5Hz'], '1H', 8.46, 8.46), ('m', [], '1H', 8.11, 8.08), ('m', [], '4H', 7.73, 7.63), ('t', ['7.2Hz'], '1H', 7.48, 7.48), ('t', ['7.5Hz'], '1H', 7.41, 7.41)] | 12 | 12 | 12 |
10.1002_chem.201503474 | Clc1ccc2c(c1)c1ccccc1c1[nH]c3ccccc3c21 | 28 | 28 | [0.13007125 0.66718754 0.28251142 0.77734382] | [0.11764406 0.81250007 0.87708339 0.87812504] | 13C NMR | 75 MHz | CDCl3 | 138.1, 133.7, 129.4, 128.9, 128.2, 128.1, 127.5, 127.2, 126.4, 125.0, 124.4, 124.1, 124.0, 123.3, 122.5, 121.6, 120.81, 120.77, 112.4, 111.5 | null | [(138.1, None, None), (133.7, None, None), (129.4, None, None), (128.9, None, None), (128.2, None, None), (128.1, None, None), (127.5, None, None), (127.2, None, None), (126.4, None, None), (125.0, None, None), (124.4, None, None), (124.1, None, None), (124.0, None, None), (123.3, None, None), (122.5, None, None), (121... | 20 | 20 | 20 |
10.1002_chem.201503474 | Clc1ccc2c(c1)c1ccccc1c1c3ccccc3[nH]c21 | 29 | 29 | [0.1317282 0.29609376 0.31758373 0.38593751] | [0.11764406 0.43984376 0.87818797 0.50390629] | 1H NMR | 300 MHz | CDCl3 | 8.71 (d, J = 8.1 Hz, 1H), 8.66 (br. s, 1H), 8.63 (d, J = 2.1 Hz, 1H), 8.59 (d, J = 8.4 Hz, 1H), 8.48 (d, J = 7.8 Hz, 1H), 7.86 (d, J = 8.7 Hz, 1H), 7.76 (t, J = 7.5 Hz, 1H), 7.61-7.52 (m, 3H), 7.47 (t, J = 7.2 Hz, 1H), 7.40 (t, J = 7.5 Hz, 1H) | null | [('d', ['8.1Hz'], '1H', 8.71, 8.71), ('brs', [], '1H', 8.66, 8.66), ('d', ['2.1Hz'], '1H', 8.63, 8.63), ('d', ['8.4Hz'], '1H', 8.59, 8.59), ('d', ['7.8Hz'], '1H', 8.48, 8.48), ('d', ['8.7Hz'], '1H', 7.86, 7.86), ('t', ['7.5Hz'], '1H', 7.76, 7.76), ('m', [], '3H', 7.61, 7.52), ('t', ['7.2Hz'], '1H', 7.47, 7.47), ('t', [... | 12 | 12 | 12 |
10.1002_chem.201503474 | Clc1ccc2c(c1)c1ccccc1c1c3ccccc3[nH]c21 | 29 | 29 | [0.1317282 0.29609376 0.31758373 0.38593751] | [0.11764406 0.43984376 0.87818797 0.50390629] | 13C NMR | 75 MHz | CDCl3 | 138.1, 133.0, 132.1, 131.0, 130.2, 127.8, 126.9, 125.8, 124.1, 123.8, 123.7, 123.64, 123.59, 122.1, 121.8, 120.7, 120.5, 113.0, 111.4 | null | [(138.1, None, None), (133.0, None, None), (132.1, None, None), (131.0, None, None), (130.2, None, None), (127.8, None, None), (126.9, None, None), (125.8, None, None), (124.1, None, None), (123.8, None, None), (123.7, None, None), (123.64, None, None), (123.59, None, None), (122.1, None, None), (121.8, None, None), (1... | 20 | 20 | 19 |
10.1002_chem.201503474 | Cc1ccc2[nH]c3c4cc(Br)ccc4c4ccccc4c3c2c1 | 29 | 29 | [0.12841429 0.69921882 0.32062147 0.79140626] | [0.11819637 0.85156257 0.87818797 0.89218756] | 1H NMR | 300 MHz | CDCl3 | 8.76 (d, J = 8.1 Hz, 1H), 8.72 (s, 1H), 8.67 (d, J = 8.4 Hz, 1H), 8.59 (d, J = 8.7 Hz, 1H), 8.30 (s, 1H), 8.20 (d, J = 2.1 Hz, 1H), 7.77 (t, J = 7.5 Hz, 1H), 7.71 (dd, J = 8.7 Hz, 2.1 Hz, 1H), 7.58 (t, J = 7.5 Hz, 1H), 7.51 (d, J = 8.1 Hz, 1H), 7.28 (d, J = 9.0 Hz, 1H), 2.63 (s, 3H) | null | [('d', ['8.1Hz'], '1H', 8.76, 8.76), ('s', [], '1H', 8.72, 8.72), ('d', ['8.4Hz'], '1H', 8.67, 8.67), ('d', ['8.7Hz'], '1H', 8.59, 8.59), ('s', [], '1H', 8.3, 8.3), ('d', ['2.1Hz'], '1H', 8.2, 8.2), ('t', ['7.5Hz'], '1H', 7.77, 7.77), ('dd', ['8.7Hz', '2.1Hz'], '1H', 7.71, 7.71), ('t', ['7.5Hz'], '1H', 7.58, 7.58), ('d... | 14 | 12 | 14 |
10.1002_chem.201503474 | Cc1ccc2[nH]c3c4cc(Br)ccc4c4ccccc4c3c2c1 | 29 | 29 | [0.12841429 0.69921882 0.32062147 0.79140626] | [0.11819637 0.85156257 0.87818797 0.89218756] | 13C NMR | 75 MHz | CD3COCD3 | 137.3, 133.1, 130.2, 129.5, 128.8, 128.5, 127.7, 126.2, 126.0, 125.7, 124.5, 124.3, 124.2, 123.74, 123.71, 123.68, 121.4, 120.4, 112.9, 111.5, 21.0 | null | [(137.3, None, None), (133.1, None, None), (130.2, None, None), (129.5, None, None), (128.8, None, None), (128.5, None, None), (127.7, None, None), (126.2, None, None), (126.0, None, None), (125.7, None, None), (124.5, None, None), (124.3, None, None), (124.2, None, None), (123.74, None, None), (123.71, None, None), (1... | 21 | 21 | 21 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1[nH]c3ccccc3c1c1ccccc21)C | 30 | 30 | [0.12040566 0.32890628 0.30985125 0.42109376] | [0.11709173 0.47500001 0.87818797 0.53906254] | 1H NMR | 300 MHz | CDCl3 | 8.84 (br. s, 1H), 8.76 (d, J = 8.1 Hz, 1H), 8.65 (d, J = 9.0 Hz, 2H), 8.53 (d, J = 7.8 Hz, 1H), 7.70 (t, J = 6.9 Hz, 1H), 7.62-7.54 (m, 2H), 7.46-7.35 (m, 3H), 7.28-7.24 (m, 1H), 4.00 (s, 3H) | null | [('brs', [], '1H', 8.84, 8.84), ('d', ['8.1Hz'], '1H', 8.76, 8.76), ('d', ['9.0Hz'], '2H', 8.65, 8.65), ('d', ['7.8Hz'], '1H', 8.53, 8.53), ('t', ['6.9Hz'], '1H', 7.7, 7.7), ('m', [], '2H', 7.62, 7.54), ('m', [], '3H', 7.46, 7.35), ('m', [], '1H', 7.28, 7.24), ('s', [], '3H', 4.0, 4.0)] | 15 | 13 | 15 |
10.1002_chem.201503474 | O(c1ccc2c(c1)c1[nH]c3ccccc3c1c1ccccc21)C | 30 | 30 | [0.12040566 0.32890628 0.30985125 0.42109376] | [0.11709173 0.47500001 0.87818797 0.53906254] | 13C NMR | 75 MHz | CDCl3 | 158.4, 138.1, 133.4, 128.8, 127.1, 126.3, 125.6, 124.8, 124.1, 123.9, 123.72, 123.70, 123.4, 123.0, 121.8, 120.5, 115.7, 113.3, 111.3, 102.2, 55.5 | null | [(158.4, None, None), (138.1, None, None), (133.4, None, None), (128.8, None, None), (127.1, None, None), (126.3, None, None), (125.6, None, None), (124.8, None, None), (124.1, None, None), (123.9, None, None), (123.72, None, None), (123.7, None, None), (123.4, None, None), (123.0, None, None), (121.8, None, None), (12... | 21 | 21 | 21 |
10.1002_chem.201503474 | O(c1ccc2c3ccccc3c3[nH]c4ccccc4c3c2c1)C | 30 | 31 | [0.12095797 0.72578129 0.27395048 0.83203132] | [0.11764406 0.08789063 0.87818797 0.15195314] | 1H NMR | 300 MHz | CD3COCD3 | 11.52 (s, 1H), 8.82 (d, J = 9.0 Hz, 2H), 8.57 (d, J = 7.8 Hz, 1H), 8.53-8.50 (m, 1H), 8.24 (d, J = 2.4 Hz, 1H), 7.74-7.67 (m, 3H), 7.43 (dt, J = 7.2 Hz, 1.2 Hz, 1H), 7.37 (dt, J = 8.1 Hz, 1.2 Hz, 1H), 7.24 (dd, J = 9.3 Hz, 2.7 Hz, 1H), 4.13 (s, 3H) | null | [('s', [], '1H', 11.52, 11.52), ('d', ['9.0Hz'], '2H', 8.82, 8.82), ('d', ['7.8Hz'], '1H', 8.57, 8.57), ('m', [], '1H', 8.53, 8.5), ('d', ['2.4Hz'], '1H', 8.24, 8.24), ('m', [], '3H', 7.74, 7.67), ('dt', ['7.2Hz', '1.2Hz'], '1H', 7.43, 7.43), ('dt', ['8.1Hz', '1.2Hz'], '1H', 7.37, 7.37), ('dd', ['9.3Hz', '2.7Hz'], '1H'... | 15 | 13 | 15 |
10.1002_chem.201503474 | O(c1ccc2c3ccccc3c3[nH]c4ccccc4c3c2c1)C | 30 | 31 | [0.12095797 0.72578129 0.27395048 0.83203132] | [0.11764406 0.08789063 0.87818797 0.15195314] | 13C NMR | 75 MHz | CD3COCD3 | 160.3, 139.9, 135.9, 132.6, 131.1, 127.3, 126.7, 126.3, 125.3, 124.5, 124.3, 122.79, 122.77, 122.2, 121.8, 121.2, 113.8, 112.9, 112.6, 106.1, 55.9 | null | [(160.3, None, None), (139.9, None, None), (135.9, None, None), (132.6, None, None), (131.1, None, None), (127.3, None, None), (126.7, None, None), (126.3, None, None), (125.3, None, None), (124.5, None, None), (124.3, None, None), (122.79, None, None), (122.77, None, None), (122.2, None, None), (121.8, None, None), (1... | 21 | 21 | 21 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1cc(Cl)ccc1c1[nH]c3ccccc3c21 | 31 | 31 | [0.12979509 0.35156254 0.31647907 0.45703129] | [0.11764406 0.49765627 0.87818797 0.56171879] | 1H NMR | 600 MHz | CD3COCD3 | 11.47 (br. s, 1H), 8.89 (d, J = 2.4 Hz, 1H), 8.74 (d, J = 7.8 Hz, 1H), 8.69 (s, 1H), 8.55 (d, J = 7.8 Hz, 1H), 8.50 (d, J = 8.4 Hz, 1H), 7.70-7.67 (m, 2H), 7.64 (dd, J = 8.4 Hz, 1.8 Hz, 1H), 7.41 (dt, J = 7.2 Hz, 1.2 Hz, 1H), 7.34 (dt, J = 7.2 Hz, 1.2 Hz, 1H), 2.63 (s, 3H) | null | [('brs', [], '1H', 11.47, 11.47), ('d', ['2.4Hz'], '1H', 8.89, 8.89), ('d', ['7.8Hz'], '1H', 8.74, 8.74), ('s', [], '1H', 8.69, 8.69), ('d', ['7.8Hz'], '1H', 8.55, 8.55), ('d', ['8.4Hz'], '1H', 8.5, 8.5), ('m', [], '2H', 7.7, 7.67), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.64, 7.64), ('dt', ['7.2Hz', '1.2Hz'], '1H', 7.41, 7.... | 14 | 12 | 14 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1cc(Cl)ccc1c1[nH]c3ccccc3c21 | 31 | 31 | [0.12979509 0.35156254 0.31647907 0.45703129] | [0.11764406 0.49765627 0.87818797 0.56171879] | 13C NMR | 150 MHz | CD3COCD3 | 138.9, 133.22, 133.20, 131.6, 131.0, 129.5, 128.2, 126.8, 125.9, 124.1, 123.9, 123.8, 123.6, 123.5, 123.4, 121.5, 121.4, 120.2, 112.6, 111.7, 20.8 | null | [(138.9, None, None), (133.22, None, None), (133.2, None, None), (131.6, None, None), (131.0, None, None), (129.5, None, None), (128.2, None, None), (126.8, None, None), (125.9, None, None), (124.1, None, None), (123.9, None, None), (123.8, None, None), (123.6, None, None), (123.5, None, None), (123.4, None, None), (12... | 21 | 21 | 21 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1cc(Cl)ccc1c1c3ccccc3[nH]c21 | 31 | 31 | [0.12123413 0.74921879 0.29852869 0.86171876] | [0.11819637 0.87812504 0.74673598 0.89375004] | 1H NMR | 300 MHz | CD3COCD3 | 11.53 (br. s, 1H), 8.91 (d, J = 2.1 Hz, 1H), 8.87 (d, J = 8.7 Hz, 1H), 8.78 (s, 1H), 8.56 (d, J = 7.8 Hz, 1H), 8.46 (d, J = 8.1 Hz, 1H), 7.77 (dd, J = 8.7 Hz, 2.1 Hz, 1H), 7.71 (d, J = 7.8 Hz, 1H), 7.65 (d, J = 8.1 Hz, 1H), 7.43 (dt, J = 7.2 Hz, 1.2 Hz, 1H), 7.36 (dt, J = 7.8 Hz, 1.2 Hz, 1H), 2.68 (s, 3H) | null | [('brs', [], '1H', 11.53, 11.53), ('d', ['2.1Hz'], '1H', 8.91, 8.91), ('d', ['8.7Hz'], '1H', 8.87, 8.87), ('s', [], '1H', 8.78, 8.78), ('d', ['7.8Hz'], '1H', 8.56, 8.56), ('d', ['8.1Hz'], '1H', 8.46, 8.46), ('dd', ['8.7Hz', '2.1Hz'], '1H', 7.77, 7.77), ('d', ['7.8Hz'], '1H', 7.71, 7.71), ('d', ['8.1Hz'], '1H', 7.65, 7.... | 14 | 12 | 14 |
10.1002_chem.201503474 | Cc1ccc2c(c1)c1cc(Cl)ccc1c1c3ccccc3[nH]c21 | 31 | 31 | [0.12123413 0.74921879 0.29852869 0.86171876] | [0.11819637 0.87812504 0.74673598 0.89375004] | 13C NMR | 75 MHz | CD3COCD3 | 139.8, 137.5, 130.11, 130.04, 129.7, 129.6, 129.1, 128.30, 128.26, 126.2, 124.9, 124.7, 124.3, 122.91, 122.15, 122.10, 121.3, 112.7, 112.0, 22.0 | null | [(139.8, None, None), (137.5, None, None), (130.11, None, None), (130.04, None, None), (129.7, None, None), (129.6, None, None), (129.1, None, None), (128.3, None, None), (128.26, None, None), (126.2, None, None), (124.9, None, None), (124.7, None, None), (124.3, None, None), (122.91, None, None), (122.15, None, None),... | 21 | 21 | 20 |
10.1002_chem.201503474 | Cn1c2ccccc2c2c3ccccc3c3ccccc3c21 | 32 | 32 | [0.133109 0.36347657 0.29079621 0.45859377] | [0.11819637 0.50000004 0.87818797 0.58906254] | 1H NMR | 300 MHz | CDCl3 | 8.90-8.87 (m, 2H), 8.79 (d, J = 7.8 Hz, 1H), 8.77-8.74 (m, 1H), 8.64 (d, J = 8.1 Hz, 1H), 7.77 (t, J = 7.5 Hz, 1H), 7.72-7.68 (m, 2H), 7.66-7.57 (m, 2H), 7.52 (t, J = 7.2 Hz, 1H), 7.42 (t, J = 7.2 Hz, 1H), 4.46 (s, 3H) | null | [('m', [], '2H', 8.9, 8.87), ('d', ['7.8Hz'], '1H', 8.79, 8.79), ('m', [], '1H', 8.77, 8.74), ('d', ['8.1Hz'], '1H', 8.64, 8.64), ('t', ['7.5Hz'], '1H', 7.77, 7.77), ('m', [], '2H', 7.72, 7.68), ('m', [], '2H', 7.66, 7.57), ('t', ['7.2Hz'], '1H', 7.52, 7.52), ('t', ['7.2Hz'], '1H', 7.42, 7.42), ('s', [], '3H', 4.46, 4.... | 15 | 13 | 15 |
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