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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccc2ccccc2c1 | 7 | 7 | [0.38386206 0.30585938 0.61086536 0.38476566] | [0.09168504 0.39375001 0.90469937 0.55781254] | 1H NMR | 400 MHz | CDCl3 | 8.62 (s, 1H), 8.09 (dd, 1H, J1= 8.7 Hz, J2= 1.8 Hz), 8.02-7.87 (m, 4H), 7.66-7.62 (m, 1H), 7.61-7.55 (m, 1H), 7.16-7.07 (m, 4H), 5.00 (dd, 1H, J = 7.8, 6.6 Hz), 3.68 (s, 3H), 3.15 (dd, 1H, J = 17.3, 7.9 Hz), 3.04 (dd, 1H, J = 17.3, 6.5 Hz), 1.64 (s, 6H) | null | [('s', [], '1H', 8.62, 8.62), ('dd', "['8.7Hz', '1.8Hz']", '1H', 8.09, 8.09), ('m', [], '4H', 8.02, 7.87), ('m', [], '1H', 7.66, 7.62), ('m', [], '1H', 7.61, 7.55), ('m', [], '4H', 7.16, 7.07), ('dd', ['7.8Hz', '6.6Hz'], '1H', 5.0, 5.0), ('s', [], '3H', 3.68, 3.68), ('dd', ['17.3Hz', '7.9Hz'], '1H', 3.15, 3.15), ('dd',... | 24 | 14 | 24 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccc2ccccc2c1 | 7 | 7 | [0.38386206 0.30585938 0.61086536 0.38476566] | [0.09168504 0.39375001 0.90469937 0.55781254] | 13C NMR | 75 MHz | CDCl3 | 194.1, 171.9, 166.9, 144.6, 135.8, 133.5, 132.4, 131.0, 129.8, 128.8, 128.6, 128.1, 127.8, 127.1, 126.9, 124.3, 124.1, 83.7, 52.0, 50.8, 32.9, 28.2, 28.0 | null | [(194.1, None, None), (171.9, None, None), (166.9, None, None), (144.6, None, None), (135.8, None, None), (133.5, None, None), (132.4, None, None), (131.0, None, None), (129.8, None, None), (128.8, None, None), (128.6, None, None), (128.1, None, None), (127.8, None, None), (127.1, None, None), (126.9, None, None), (124... | 25 | 22 | 23 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccsc1 | 7 | 7 | [0.40705947 0.61562501 0.5882203 0.69375001] | [0.09223736 0.70390628 0.90304235 0.86640629] | 1H NMR | 400 MHz | CDCl3 | 8.26-8.23 (m, 1H), 7.63 (d, 1H, J= 5.1 Hz), 7.36 (dd, 1H, J = 5.1, 2.8 Hz), 7.25-7.19 (m, 3H), 7.17-7.13 (m, 2H), 4.66-4.60 (m, 1H), 3.67 (s, 3H), 3.06 (dd, 1H, J = 17.4, 10.2 Hz), 2.97 (dd, 1H, J = 17.4, 6.7 Hz), 1.68 (s, 6H) | null | [('m', [], '1H', 8.26, 8.23), ('d', ['5.1Hz'], '1H', 7.63, 7.63), ('dd', ['5.1Hz', '2.8Hz'], '1H', 7.36, 7.36), ('m', [], '3H', 7.25, 7.19), ('m', [], '2H', 7.17, 7.13), ('m', [], '1H', 4.66, 4.6), ('s', [], '3H', 3.67, 3.67), ('dd', ['17.4Hz', '10.2Hz'], '1H', 3.06, 3.06), ('dd', ['17.4Hz', '6.7Hz'], '1H', 2.97, 2.97)... | 20 | 10 | 20 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccsc1 | 7 | 7 | [0.40705947 0.61562501 0.5882203 0.69375001] | [0.09223736 0.70390628 0.90304235 0.86640629] | 13C NMR | 100 MHz | CDCl3 | 187.7, 171.8, 166.7, 144.7, 141.1, 133.9, 128.2, 127.4, 127.2, 126.5, 124.1, 83.6, 52.5, 52.0, 32.5, 28.3, 28.0 | null | [(187.7, None, None), (171.8, None, None), (166.7, None, None), (144.7, None, None), (141.1, None, None), (133.9, None, None), (128.2, None, None), (127.4, None, None), (127.2, None, None), (126.5, None, None), (124.1, None, None), (83.6, None, None), (52.5, None, None), (52.0, None, None), (32.5, None, None), (28.3, N... | 19 | 16 | 17 |
10.1021_ol502148a | CCCC(=O)C(CC(=O)OC)C(=O)OC(C)(C)c1ccccc1 | 8 | 8 | [0.40650716 0.10996094 0.58877259 0.18789064] | [0.09168504 0.19814455 0.90469937 0.33710938] | 1H NMR | 300 MHz | CDCl3 | 7.38-7.29 (m, 3H), 7.28-7.21 (m, 2H), 3.96 (dd, 1H, J = 8.4, 6.4 Hz), 3.66 (s, 3H), 2.94 (dd, 1H, J = 17.5, 8.4 Hz), 2.79 (dd, 1H, J = 17.5, 6.3 Hz), 2.71-2.60 (m, 2H), 1.77 (s, 6H), 1.65 (sextet, 2H, J= 7.4 Hz), 0.92 (t, 3H, J= 7.4 Hz) | null | [('m', [], '3H', 7.38, 7.29), ('m', [], '2H', 7.28, 7.21), ('dd', ['8.4Hz', '6.4Hz'], '1H', 3.96, 3.96), ('s', [], '3H', 3.66, 3.66), ('dd', ['17.5Hz', '8.4Hz'], '1H', 2.94, 2.94), ('dd', ['17.5Hz', '6.3Hz'], '1H', 2.79, 2.79), ('m', [], '2H', 2.71, 2.6), ('s', [], '6H', 1.77, 1.77), ('hex', ['7.4Hz'], '2H', 1.65, 1.65... | 24 | 10 | 24 |
10.1021_ol502148a | CCCC(=O)C(CC(=O)OC)C(=O)OC(C)(C)c1ccccc1 | 8 | 8 | [0.40650716 0.10996094 0.58877259 0.18789064] | [0.09168504 0.19814455 0.90469937 0.33710938] | 13C NMR | 100 MHz | CDCl3 | 204.1, 171.9, 166.7, 144.7, 128.3, 127.3, 124.1, 83.5, 54.8, 51.9, 44.8, 32.1, 28.4, 28.1, 16.8, 13.5 | null | [(204.1, None, None), (171.9, None, None), (166.7, None, None), (144.7, None, None), (128.3, None, None), (127.3, None, None), (124.1, None, None), (83.5, None, None), (54.8, None, None), (51.9, None, None), (44.8, None, None), (32.1, None, None), (28.4, None, None), (28.1, None, None), (16.8, None, None), (13.5, None,... | 18 | 15 | 16 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)C(C)C | 8 | 8 | [0.41589658 0.39531253 0.57938316 0.47343753] | [0.09223736 0.48203127 0.90414703 0.62109375] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.29 (m, 5H), 4.15 (dd, 1H, J = 8.1, 6.1 Hz), 3.66 (s, 3H), 3.01-2.87 (m, 2H), 2.80 (dd, 1H, J = 17.3, 6.2 Hz), 1.76 (s, 6H), 1.18 (d, 3H, J= 7.0 Hz), 1.14 (d, 3H, J= 7.0 Hz) | null | [('m', [], '5H', 7.37, 7.29), ('dd', ['8.1Hz', '6.1Hz'], '1H', 4.15, 4.15), ('s', [], '3H', 3.66, 3.66), ('m', [], '2H', 3.01, 2.87), ('dd', ['17.3Hz', '6.2Hz'], '1H', 2.8, 2.8), ('s', [], '6H', 1.76, 1.76), ('d', ['7.0Hz'], '3H', 1.18, 1.18), ('d', ['7.0Hz'], '3H', 1.14, 1.14)] | 24 | 9 | 24 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)C(C)C | 8 | 8 | [0.41589658 0.39531253 0.57938316 0.47343753] | [0.09223736 0.48203127 0.90414703 0.62109375] | 13C NMR | 100 MHz | CDCl3 | 208.0, 171.7, 166.7, 144.7, 128.3, 127.2, 124.1, 83.5, 53.0, 51.9, 40.8, 32.2, 28.4, 28.1, 18.6, 17.7 | null | [(208.0, None, None), (171.7, None, None), (166.7, None, None), (144.7, None, None), (128.3, None, None), (127.2, None, None), (124.1, None, None), (83.5, None, None), (53.0, None, None), (51.9, None, None), (40.8, None, None), (32.2, None, None), (28.4, None, None), (28.1, None, None), (18.6, None, None), (17.7, None,... | 18 | 14 | 16 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)C1CC1 | 8 | 8 | [0.41423964 0.68007814 0.58159242 0.75820314] | [0.09168504 0.76875004 0.90469937 0.90781256] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.29 (m, 3H), 7.28-7.21 (m, 2H), 4.18-4.13 (m, 1H), 3.67 (s, 3H), 2.91 (dd, 1H, J = 17.4, 7.4 Hz), 2.83 (dd, 1H, J = 17.4, 7.2 Hz), 2.27-2.18 (m, 1H), 1.79 (s, 3H), 1.78 (s, 3H), 1.17-1.10 (m, 2H), 1.01-0.93 (m, 2H) | null | [('m', [], '3H', 7.36, 7.29), ('m', [], '2H', 7.28, 7.21), ('m', [], '1H', 4.18, 4.13), ('s', [], '3H', 3.67, 3.67), ('dd', ['17.4Hz', '7.4Hz'], '1H', 2.91, 2.91), ('dd', ['17.4Hz', '7.2Hz'], '1H', 2.83, 2.83), ('m', [], '1H', 2.27, 2.18), ('s', [], '3H', 1.79, 1.79), ('s', [], '3H', 1.78, 1.78), ('m', [], '2H', 1.17, ... | 22 | 9 | 22 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)C1CC1 | 8 | 8 | [0.41423964 0.68007814 0.58159242 0.75820314] | [0.09168504 0.76875004 0.90469937 0.90781256] | 13C NMR | 100 MHz | CDCl3 | 203.9, 171.8, 166.7, 144.9, 128.3, 127.2, 124.2, 83.5, 56.1, 51.9, 32.0, 28.5, 28.2, 20.6, 12.2, 12.1 | null | [(203.9, None, None), (171.8, None, None), (166.7, None, None), (144.9, None, None), (128.3, None, None), (127.2, None, None), (124.2, None, None), (83.5, None, None), (56.1, None, None), (51.9, None, None), (32.0, None, None), (28.5, None, None), (28.2, None, None), (20.6, None, None), (12.2, None, None), (12.1, None,... | 18 | 14 | 16 |
10.1021_ol502148a | COC(=O)CCC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccccc1 | 9 | 9 | [0.40650716 0.10976563 0.58877259 0.19765626] | [0.09168504 0.20703127 0.90469937 0.34609376] | 1H NMR | 400 MHz | CDCl3 | 8.05-8.00 (m, 2H), 7.64-7.56 (m, 1H), 7.53-7.46 (m, 2H), 7.25-7.19 (m, 3H), 7.18-7.13 (m, 2H), 4.54-4.39 (m, 1H), 3.67 (s, 3H), 2.46-2.39 (m, 2H), 2.34-2.22 (m, 2H), 1.68 (s, 3H), 1.65 (s, 3H) | null | [('m', [], '2H', 8.05, 8.0), ('m', [], '1H', 7.64, 7.56), ('m', [], '2H', 7.53, 7.46), ('m', [], '3H', 7.25, 7.19), ('m', [], '2H', 7.18, 7.13), ('m', [], '1H', 4.54, 4.39), ('s', [], '3H', 3.67, 3.67), ('m', [], '2H', 2.46, 2.39), ('m', [], '2H', 2.34, 2.22), ('s', [], '3H', 1.68, 1.68), ('s', [], '3H', 1.65, 1.65)] | 24 | 11 | 24 |
10.1021_ol502148a | COC(=O)CCC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccccc1 | 9 | 9 | [0.40650716 0.10976563 0.58877259 0.19765626] | [0.09168504 0.20703127 0.90469937 0.34609376] | 13C NMR | 100 MHz | CDCl3 | 194.8, 173.2, 167.8, 144.9, 136.3, 133.5, 128.7, 128.1, 127.1, 124.1, 83.2, 53.8, 51.6, 31.2, 28.4, 27.8, 23.6 | null | [(194.8, None, None), (173.2, None, None), (167.8, None, None), (144.9, None, None), (136.3, None, None), (133.5, None, None), (128.7, None, None), (128.1, None, None), (127.1, None, None), (124.1, None, None), (83.2, None, None), (53.8, None, None), (51.6, None, None), (31.2, None, None), (28.4, None, None), (27.8, No... | 22 | 17 | 17 |
10.1021_ol5026519 | C(=O)(OCC)c1ccccc1C#N | 1 | 1 | [0.13639937 0.54765628 0.24142825 0.59453128] | [0.114979 0.63203129 0.88555939 0.83046876] | 1H NMR | 600 MHz | CDCl3 | 1.45 (t, J = 7.2 Hz, 3H), 4.47 (q, J = 7.2 Hz, 2H), 7.65-7.68 (m, 2H), 7.80-7.81 (m, 1H), 8.14-8.16 (m, 1H) | null | [('t', ['7.2Hz'], '3H', 1.45, 1.45), ('q', ['7.2Hz'], '2H', 4.47, 4.47), ('m', [], '2H', 7.68, 7.65), ('m', [], '1H', 7.81, 7.8), ('m', [], '1H', 8.16, 8.14)] | 9 | 6 | 9 |
10.1021_ol5026519 | C(=O)(OCC)c1ccccc1C#N | 1 | 1 | [0.13639937 0.54765628 0.24142825 0.59453128] | [0.114979 0.63203129 0.88555939 0.83046876] | 13C NMR | 150 MHz | CDCl3 | 14.1, 62.3, 112.9, 117.5, 131.1, 132.4, 132.5, 132.7, 134.7, 164.0 | null | [(14.1, None, None), (62.3, None, None), (112.9, None, None), (117.5, None, None), (131.1, None, None), (132.4, None, None), (132.5, None, None), (132.7, None, None), (134.7, None, None), (164.0, None, None)] | 10 | 10 | 10 |
10.1021_ol5026519 | C(=O)(OC)c1ccccc1C#N | 2 | 2 | [0.13653756 0.27109377 0.24764707 0.31796877] | [0.11553178 0.3542969 0.88555939 0.43750004] | 1H NMR | 600 MHz | CDCl3 | 4.00 (s, 3H), 7.66-7.69 (m, 2H), 7.80-7.82 (m, 1H), 8.13-8.15 (m, 1H) | null | [('s', [], '3H', 4.0, 4.0), ('m', [], '2H', 7.69, 7.66), ('m', [], '1H', 7.82, 7.8), ('m', [], '1H', 8.15, 8.13)] | 7 | 5 | 7 |
10.1021_ol5026519 | C(=O)(OC)c1ccccc1C#N | 2 | 2 | [0.13653756 0.27109377 0.24764707 0.31796877] | [0.11553178 0.3542969 0.88555939 0.43750004] | 13C NMR | 150 MHz | CDCl3 | 52.8, 112.9, 117.5, 131.1, 132.38, 132.44, 132.7, 134.8, 164.5 | null | [(52.8, None, None), (112.9, None, None), (117.5, None, None), (131.1, None, None), (132.38, None, None), (132.44, None, None), (132.7, None, None), (134.8, None, None), (164.5, None, None)] | 9 | 9 | 9 |
10.1021_ol5026519 | C(=O)(OC(C)C)c1ccccc1C#N | 2 | 2 | [0.13681396 0.47578129 0.24902903 0.52265629] | [0.114979 0.56093751 0.886665 0.71171878] | 1H NMR | 600 MHz | CDCl3 | 1.05 (t, J = 7.2 Hz, 3H), 1.85 (m, J = 7.2 Hz, 2H), 4.37 (t, J = 6.6 Hz, 2H), 7.65-7.69 (m, 2H), 7.80-7.81 (m, 1H), 8.14-8.16 (m, 1H) | null | [('t', ['7.2Hz'], '3H', 1.05, 1.05), ('m', ['7.2Hz'], '2H', 1.85, 1.85), ('t', ['6.6Hz'], '2H', 4.37, 4.37), ('m', [], '2H', 7.69, 7.65), ('m', [], '1H', 7.81, 7.8), ('m', [], '1H', 8.16, 8.14)] | 11 | 6 | 11 |
10.1021_ol5026519 | C(=O)(OC(C)C)c1ccccc1C#N | 2 | 2 | [0.13681396 0.47578129 0.24902903 0.52265629] | [0.114979 0.56093751 0.886665 0.71171878] | 13C NMR | 150 MHz | CDCl3 | 10.5, 21.9, 67.9, 112.9, 117.6, 131.2, 132.4, 132.5, 132.7, 134.8, 164.1 | null | [(10.5, None, None), (21.9, None, None), (67.9, None, None), (112.9, None, None), (117.6, None, None), (131.2, None, None), (132.4, None, None), (132.5, None, None), (132.7, None, None), (134.8, None, None), (164.1, None, None)] | 11 | 10 | 11 |
10.1021_ol5026519 | C(=O)(OC(C)C)c1ccccc1C#N | 2 | 3 | [0.13695215 0.7519532 0.24640331 0.79804692] | [0.11608456 0.14941407 0.886665 0.30097659] | 1H NMR | 600 MHz | CDCl3 | 1.43 (d, J = 6.6 Hz, 6H), 5.32 (m, J = 6.6 Hz, 1H), 7.64-7.68 (m, 2H), 7.79-7.80 (m, 1H), 8.12-8.14 (m, 1H) | null | [('d', ['6.6Hz'], '6H', 1.43, 1.43), ('m', ['6.6Hz'], '1H', 5.32, 5.32), ('m', [], '2H', 7.68, 7.64), ('m', [], '1H', 7.8, 7.79), ('m', [], '1H', 8.14, 8.12)] | 11 | 6 | 11 |
10.1021_ol5026519 | C(=O)(OC(C)C)c1ccccc1C#N | 2 | 3 | [0.13695215 0.7519532 0.24640331 0.79804692] | [0.11608456 0.14941407 0.886665 0.30097659] | 13C NMR | 150 MHz | CDCl3 | 21.7, 70.4, 112.9, 117.6, 131.1, 132.3, 132.4, 133.1, 134.7, 163.6 | null | [(21.7, None, None), (70.4, None, None), (112.9, None, None), (117.6, None, None), (131.1, None, None), (132.3, None, None), (132.4, None, None), (133.1, None, None), (134.7, None, None), (163.6, None, None)] | 11 | 10 | 10 |
10.1021_ol5026519 | C(=O)(OC(C)(C)C)c1ccccc1C#N | 3 | 3 | [0.13653756 0.34023439 0.25262213 0.38632815] | [0.11553178 0.42421876 0.886665 0.53046879] | 1H NMR | 600 MHz | CDCl3 | 0.98 (t, J = 7.2 Hz, 3H), 1.46-1.55 (m, 2H), 1.78-1.83 (m, 2H), 4.42 (t, J = 6.6 Hz, 2H), 7.65-7.69 (m, 2H), 7.80-7.81 (m, 1H), 8.14-8.16 (m, 1H) | null | [('t', ['7.2Hz'], '3H', 0.98, 0.98), ('m', [], '2H', 1.55, 1.46), ('m', [], '2H', 1.83, 1.78), ('t', ['6.6Hz'], '2H', 4.42, 4.42), ('m', [], '2H', 7.69, 7.65), ('m', [], '1H', 7.81, 7.8), ('m', [], '1H', 8.16, 8.14)] | 13 | 5 | 13 |
10.1021_ol5026519 | C(=O)(OC(C)(C)C)c1ccccc1C#N | 3 | 3 | [0.13653756 0.34023439 0.25262213 0.38632815] | [0.11553178 0.42421876 0.886665 0.53046879] | 13C NMR | 150 MHz | CDCl3 | 13.7, 19.2, 30.5, 66.1, 112.9, 117.6, 131.2, 132.4, 132.5, 132.7, 134.8, 164.1 | null | [(13.7, None, None), (19.2, None, None), (30.5, None, None), (66.1, None, None), (112.9, None, None), (117.6, None, None), (131.2, None, None), (132.4, None, None), (132.5, None, None), (132.7, None, None), (134.8, None, None), (164.1, None, None)] | 12 | 10 | 12 |
10.1021_ol5026519 | C(=O)(OCc1ccccc1)c1ccccc1C#N | 3 | 3 | [0.13598478 0.56875001 0.24571233 0.61562501] | [0.11553178 0.65312503 0.886665 0.82734379] | 1H NMR | 600 MHz | CDCl3 | 5.45 (s, 2H), 7.36-7.42 (m, 3H), 7.50-7.51 (m, 2H), 7.65-7.67 (m, 2H), 7.81-7.82 (m, 1H), 8.15-8.17 (m, 1H) | null | [('s', [], '2H', 5.45, 5.45), ('m', [], '3H', 7.42, 7.36), ('m', [], '2H', 7.51, 7.5), ('m', [], '2H', 7.67, 7.65), ('m', [], '1H', 7.82, 7.81), ('m', [], '1H', 8.17, 8.15)] | 11 | 8 | 11 |
10.1021_ol5026519 | C(=O)(OCc1ccccc1)c1ccccc1C#N | 3 | 3 | [0.13598478 0.56875001 0.24571233 0.61562501] | [0.11553178 0.65312503 0.886665 0.82734379] | 13C NMR | 150 MHz | CDCl3 | 67.8, 113.1, 117.5, 128.6, 128.66, 128.72, 131.2, 132.39, 132.42, 132.7, 134.8, 135.1, 163.8 | null | [(67.8, None, None), (113.1, None, None), (117.5, None, None), (128.6, None, None), (128.66, None, None), (128.72, None, None), (131.2, None, None), (132.39, None, None), (132.42, None, None), (132.7, None, None), (134.8, None, None), (135.1, None, None), (163.8, None, None)] | 15 | 13 | 13 |
10.1021_ol5026519 | C(=O)(OCC)c1cc(C)c(C)cc1C#N | 4 | 4 | [0.12962776 0.17968752 0.25510964 0.22539064] | [0.11553178 0.26289063 0.88611219 0.41406254] | 1H NMR | 600 MHz | CDCl3 | 1.44 (t, J = 7.2 Hz, 3H), 2.34 (s, 3H), 2.36 (s, 3H), 4.44 (q, J = 7.2 Hz, 2H), 7.54 (s, 1H), 7.89 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.44, 1.44), ('s', [], '3H', 2.34, 2.34), ('s', [], '3H', 2.36, 2.36), ('q', ['7.2Hz'], '2H', 4.44, 4.44), ('s', [], '1H', 7.54, 7.54), ('s', [], '1H', 7.89, 7.89)] | 13 | 6 | 13 |
10.1021_ol5026519 | C(=O)(OCC)c1cc(C)c(C)cc1C#N | 4 | 4 | [0.12962776 0.17968752 0.25510964 0.22539064] | [0.11553178 0.26289063 0.88611219 0.41406254] | 13C NMR | 150 MHz | CDCl3 | 14.1, 19.6, 20.0, 62.0, 110.1, 117.9, 130.0, 132.2, 135.6, 142.1, 142.3, 164.3 | null | [(14.1, None, None), (19.6, None, None), (20.0, None, None), (62.0, None, None), (110.1, None, None), (117.9, None, None), (130.0, None, None), (132.2, None, None), (135.6, None, None), (142.1, None, None), (142.3, None, None), (164.3, None, None)] | 12 | 12 | 12 |
10.1021_ol5026519 | C(#N)c1ccc2ccccc2c1C(=O)OCC | 4 | 4 | [0.12714024 0.45859377 0.25068739 0.52265629] | [0.11553178 0.57343754 0.88611219 0.72500001] | 1H NMR | 600 MHz | CDCl3 | 1.50 (t, J = 7.2 Hz, 3H), 4.54 (q, J = 7.2 Hz, 2H), 7.71-7.78 (m, 2H), 7.95-7.98 (m, 1H), 8.12 (s, 2H), 8.46-8.49 (m, 1H) | null | [('t', ['7.2Hz'], '3H', 1.5, 1.5), ('q', ['7.2Hz'], '2H', 4.54, 4.54), ('m', [], '2H', 7.78, 7.71), ('m', [], '1H', 7.98, 7.95), ('s', [], '2H', 8.12, 8.12), ('m', [], '1H', 8.49, 8.46)] | 11 | 8 | 11 |
10.1021_ol5026519 | C(#N)c1ccc2ccccc2c1C(=O)OCC | 4 | 4 | [0.12714024 0.45859377 0.25068739 0.52265629] | [0.11553178 0.57343754 0.88611219 0.72500001] | 13C NMR | 150 MHz | CDCl3 | 14.1, 62.4, 111.4, 115.9, 125.6, 126.7, 128.5, 129.2, 129.3, 132.5, 132.7, 132.8, 134.5, 164.6 | null | [(14.1, None, None), (62.4, None, None), (111.4, None, None), (115.9, None, None), (125.6, None, None), (126.7, None, None), (128.5, None, None), (129.2, None, None), (129.3, None, None), (132.5, None, None), (132.7, None, None), (132.8, None, None), (134.5, None, None), (164.6, None, None)] | 14 | 14 | 14 |
10.1021_ol5026519 | C1(C#N)(OCC)OC(=NC23CC4CC(CC(C4)C2)C3)c2ccccc21 | 5 | 5 | [0.15643777 0.16640626 0.31094081 0.25703126] | [0.11553178 0.31054688 0.886665 0.44101565] | 1H NMR | 300 MHz | CDCl3 | 1.33 (t, J = 7.2 Hz, 3H), 1.72 (s, 6H), 2.05 (s, 6H), 2.12 (s, 3H), 4.00 (m, 2H), 7.56-7.62 (m, 3H), 7.82-7.84 (m, 1H) | null | [('t', ['7.2Hz'], '3H', 1.33, 1.33), ('s', [], '6H', 1.72, 1.72), ('s', [], '6H', 2.05, 2.05), ('s', [], '3H', 2.12, 2.12), ('m', [], '2H', 4.0, 4.0), ('m', [], '3H', 7.62, 7.56), ('m', [], '1H', 7.84, 7.82)] | 24 | 9 | 24 |
10.1021_ol5026519 | C1(C#N)(OCC)OC(=NC23CC4CC(CC(C4)C2)C3)c2ccccc21 | 5 | 5 | [0.15643777 0.16640626 0.31094081 0.25703126] | [0.11553178 0.31054688 0.886665 0.44101565] | 13C NMR | 150 MHz | CDCl3 | 14.9, 29.7, 36.5, 42.6, 55.7, 63.5, 98.9, 114.8, 122.5, 124.1, 131.6, 131.7, 132.3, 139.1 | null | [(14.9, None, None), (29.7, None, None), (36.5, None, None), (42.6, None, None), (55.7, None, None), (63.5, None, None), (98.9, None, None), (114.8, None, None), (122.5, None, None), (124.1, None, None), (131.6, None, None), (131.7, None, None), (132.3, None, None), (139.1, None, None)] | 21 | 15 | 14 |
10.1021_ol5026519 | C(=O)(OCC)c1ccccc1/C(C#N)=N/C1CCCCC1 | 5 | 5 | [0.13874869 0.48046879 0.2636778 0.57265626] | [0.114979 0.6171875 0.88555939 0.76875004] | 1H NMR | 300 MHz | CDCl3 | 1.25-1.31 (m, 1H), 1.39 (t, J = 6.6 Hz, 3H), 1.42-1.88 (m, 9H), 3.81-3.88 (m, 1H), 4.39 (q, J = 7.2 Hz, 2H), 7.54-7.62 (m, 3H), 7.92-7.94 (m, 1H) | null | [('m', [], '1H', 1.31, 1.25), ('t', ['6.6Hz'], '3H', 1.39, 1.39), ('m', [], '9H', 1.88, 1.42), ('m', [], '1H', 3.88, 3.81), ('q', ['7.2Hz'], '2H', 4.39, 4.39), ('m', [], '3H', 7.62, 7.54), ('m', [], '1H', 7.94, 7.92)] | 20 | 10 | 20 |
10.1021_ol5026519 | C(=O)(OCC)c1ccccc1/C(C#N)=N/C1CCCCC1 | 5 | 5 | [0.13874869 0.48046879 0.2636778 0.57265626] | [0.114979 0.6171875 0.88555939 0.76875004] | 13C NMR | 150 MHz | CDCl3 | 14.1, 24.1, 25.3, 33.1, 61.8, 67.5, 110.2, 129.9, 130.2, 130.3, 130.7, 132.3, 135.7, 139.8, 166.4 | null | [(14.1, None, None), (24.1, None, None), (25.3, None, None), (33.1, None, None), (61.8, None, None), (67.5, None, None), (110.2, None, None), (129.9, None, None), (130.2, None, None), (130.3, None, None), (130.7, None, None), (132.3, None, None), (135.7, None, None), (139.8, None, None), (166.4, None, None)] | 17 | 15 | 15 |
10.1039_d3ob00705g | C#CCCOC(=O)C(C)(C)CCCOc1cc(C)ccc1C | 2 | 2 | [0.07842937 0.43515627 0.37557727 0.48671876] | [0.07622009 0.48984377 0.91795502 0.52812503] | 1H NMR | 400 MHz | CDCl3 | 7.02 (d, J=7.88Hz, 1H), 6.70 (d, J=7.33Hz, 1H), 6.64 (s, 1H), 4.22 (t, J=6.4Hz, 2H), 3.96(m,2H), 2.56(td,J=6.8Hz, 2.5Hz, 2H), 2.35(s,3H), 2.21(s,3H), 2.00(t, J=2.6Hz,1H), 1.77(m, 4H), 1.26 (s, 6H) | null | [('d', ['7.88Hz'], '1H', 7.02, 7.02), ('d', ['7.33Hz'], '1H', 6.7, 6.7), ('s', [], '1H', 6.64, 6.64), ('t', ['6.4Hz'], '2H', 4.22, 4.22), ('m', [], '2H', 3.96, 3.96), ('td', ['6.8Hz', '2.5Hz'], '2H', 2.56, 2.56), ('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 2.21, 2.21), ('t', ['2.6Hz'], '1H', 2.0, 2.0), ('m', [], '4H',... | 26 | 12 | 26 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1ccccc1 | 4 | 4 | [0.07863649 0.14921876 0.20684366 0.20175782] | [0.07677241 0.23125001 0.41258267 0.24414064] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.37 (m, 2H), 7.36-7.28 (m, 2H), 7.25-7.19 (m, 1H), 6.32 (d, J = 16.3 Hz, 1H), 6.27 (dd, J = 16.1 Hz, 0.7Hz, 1H), 1.16 (s, 9H) | null | [('m', [], '2H', 7.42, 7.37), ('m', [], '2H', 7.36, 7.28), ('m', [], '1H', 7.25, 7.19), ('d', ['16.3Hz'], '1H', 6.32, 6.32), ('dd', ['16.1Hz', '0.7Hz'], '1H', 6.27, 6.27), ('s', [], '9H', 1.16, 1.16)] | 16 | 6 | 16 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1ccccc1 | 4 | 4 | [0.07863649 0.14921876 0.20684366 0.20175782] | [0.07677241 0.23125001 0.41258267 0.24414064] | 13C NMR | 100 MHz | CDCl3 | 141.9, 138.0, 128.5, 126.7, 126.0, 124.5, 33.4, 29.5 | null | [(141.9, None, None), (138.0, None, None), (128.5, None, None), (126.7, None, None), (126.0, None, None), (124.5, None, None), (33.4, None, None), (29.5, None, None)] | 12 | 8 | 8 |
10.1039_d3ob00705g | COc1ccc(/C=C/C(C)(C)C)cc1 | 4 | 4 | [0.07842937 0.39960938 0.24881994 0.45664065] | [0.07566777 0.50859378 0.90414703 0.54609379] | 1H NMR | 400 MHz | CDCl3 | 7.32 (d, J = 9.4 Hz, 2H), 6.86 (d, J = 9.6 Hz, 2H), 6.26 (d, J = 15.5 Hz, 1H), 6.13 (d, J = 15.1 Hz, 1H), 3.84 (s, 3H), 1.15 (s, 9H) | null | [('d', ['9.4Hz'], '2H', 7.32, 7.32), ('d', ['9.6Hz'], '2H', 6.86, 6.86), ('d', ['15.5Hz'], '1H', 6.26, 6.26), ('d', ['15.1Hz'], '1H', 6.13, 6.13), ('s', [], '3H', 3.84, 3.84), ('s', [], '9H', 1.15, 1.15)] | 18 | 6 | 18 |
10.1039_d3ob00705g | COc1ccc(/C=C/C(C)(C)C)cc1 | 4 | 4 | [0.07842937 0.39960938 0.24881994 0.45664065] | [0.07566777 0.50859378 0.90414703 0.54609379] | 13C NMR | 100 MHz | CDCl3 | 158.6, 139.8, 130.8, 127.1, 123.8, 113.9, 55.3, 33.3, 29.7 | null | [(158.6, None, None), (139.8, None, None), (130.8, None, None), (127.1, None, None), (123.8, None, None), (113.9, None, None), (55.3, None, None), (33.3, None, None), (29.7, None, None)] | 13 | 9 | 9 |
10.1039_d3ob00705g | COc1cccc(/C=C/C(C)(C)C)c1 | 4 | 4 | [0.07815321 0.65312503 0.20711982 0.73125003] | [0.07732473 0.76796876 0.89033904 0.80703126] | 1H NMR | 400 MHz | CDCl3 | 7.25 (t, 1H, J = 7.7 Hz), 7.01 (d, 1H, J = 7.7 Hz) , 6.95 (t, 1H, J = 2.0 Hz), 6.79(dd, 1H, J=8.2Hz, 2.2Hz), 6.33 (d, 1H, J = 15.8 Hz),6.28(d, 1H, J=15.8Hz), 3.88 (s, 3H), 1.21 (s, 9H) | null | [('t', ['7.7Hz'], '1H', 7.25, 7.25), ('d', ['7.7Hz'], '1H', 7.01, 7.01), ('t', ['2.0Hz'], '1H', 6.95, 6.95), ('dd', ['8.2Hz', '2.2Hz'], '1H', 6.79, 6.79), ('d', ['15.8Hz'], '1H', 6.33, 6.33), ('d', ['15.8Hz'], '1H', 6.28, 6.28), ('s', [], '3H', 3.88, 3.88), ('s', [], '9H', 1.21, 1.21)] | 18 | 8 | 18 |
10.1039_d3ob00705g | COc1cccc(/C=C/C(C)(C)C)c1 | 4 | 4 | [0.07815321 0.65312503 0.20711982 0.73125003] | [0.07732473 0.76796876 0.89033904 0.80703126] | 13C NMR | 100 MHz | CDCl3 | 159.8, 142.2, 139.6, 129.5, 124.5, 118.7, 112.5, 111.3, 55.3, 33.4, 29.6 | null | [(159.8, None, None), (142.2, None, None), (139.6, None, None), (129.5, None, None), (124.5, None, None), (118.7, None, None), (112.5, None, None), (111.3, None, None), (55.3, None, None), (33.4, None, None), (29.6, None, None)] | 13 | 11 | 11 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1ccc(C(C)(C)C)cc1 | 5 | 5 | [0.07829129 0.08764649 0.24868185 0.15722656] | [0.07608201 0.17636719 0.53298835 0.1897461 ] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.32 (m, 4H), 6.35 (d, J = 16.2 Hz, 1H), 6.27 (d, J = 16.2 Hz, 1H), 1.35 (s, 9H), 1.16 (s, 9H) | null | [('m', [], '4H', 7.38, 7.32), ('d', ['16.2Hz'], '1H', 6.35, 6.35), ('d', ['16.2Hz'], '1H', 6.27, 6.27), ('s', [], '9H', 1.35, 1.35), ('s', [], '9H', 1.16, 1.16)] | 24 | 6 | 24 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1ccc(C(C)(C)C)cc1 | 5 | 5 | [0.07829129 0.08764649 0.24868185 0.15722656] | [0.07608201 0.17636719 0.53298835 0.1897461 ] | 13C NMR | 100 MHz | CDCl3 | 149.8, 141.2, 135.3, 125.7, 125.4, 124.2, 34.5, 33.3, 31.3, 29.6 | null | [(149.8, None, None), (141.2, None, None), (135.3, None, None), (125.7, None, None), (125.4, None, None), (124.2, None, None), (34.5, None, None), (33.3, None, None), (31.3, None, None), (29.6, None, None)] | 16 | 10 | 10 |
10.1039_d3ob00705g | CCCCc1ccc(/C=C/C(C)(C)C)cc1 | 5 | 5 | [0.07891265 0.34492188 0.29052007 0.3980469 ] | [0.07511545 0.45859377 0.91464108 0.49609379] | 1H NMR | 400 MHz | CDCl3 | 7.29 (d, J = 7.7Hz, 2H), 7.11 (d, J = 7.6Hz, 2H) , 6.28 (d, J = 16.3 Hz, 1H), 6.21 (t, J = 16.3 Hz, 1H), 2.58 (t, J = 7.4 Hz, 2H), 1.59 (m, 2H), 1.32 (m, 2H), 1.11(s, 9H), 0.91(t, J = 7.4Hz,3H) | null | [('d', ['7.7Hz'], '2H', 7.29, 7.29), ('d', ['7.6Hz'], '2H', 7.11, 7.11), ('d', ['16.3Hz'], '1H', 6.28, 6.28), ('t', ['16.3Hz'], '1H', 6.21, 6.21), ('t', ['7.4Hz'], '2H', 2.58, 2.58), ('m', [], '2H', 1.59, 1.59), ('m', [], '2H', 1.32, 1.32), ('s', [], '9H', 1.11, 1.11), ('t', ['7.4Hz'], '3H', 0.91, 0.91)] | 24 | 9 | 24 |
10.1039_d3ob00705g | CCCCc1ccc(/C=C/C(C)(C)C)cc1 | 5 | 5 | [0.07891265 0.34492188 0.29052007 0.3980469 ] | [0.07511545 0.45859377 0.91464108 0.49609379] | 13C NMR | 100 MHz | CDCl3 | 140.9, 135.5, 128.6, 125.9, 124.4, 119.5, 35.4, 33.7, 31.7, 29.7, 22.4,14.0 | null | [(140.9, None, None), (135.5, None, None), (128.6, None, None), (125.9, None, None), (124.4, None, None), (119.5, None, None), (35.4, None, None), (33.7, None, None), (31.7, None, None), (29.7, None, None), (22.4, None, None), (14.0, None, None)] | 16 | 12 | 12 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1ccc(-c2ccccc2)cc1 | 5 | 5 | [0.07787705 0.61523438 0.27063657 0.69414065] | [0.07622009 0.73437507 0.90911788 0.77343757] | 13C NMR | 100 MHz | CDCl3 | 142.1, 141.0, 139.5, 137.2, 128.8, 127.2, 127.1, 127.0, 126.5, 124.1, 33.5, 30.0 | null | [(142.1, None, None), (141.0, None, None), (139.5, None, None), (137.2, None, None), (128.8, None, None), (127.2, None, None), (127.1, None, None), (127.0, None, None), (126.5, None, None), (124.1, None, None), (33.5, None, None), (30.0, None, None)] | 18 | 12 | 12 |
10.1039_d3ob00705g | C(#N)c1ccc(/C=C/C(C)(C)C)cc1 | 6 | 6 | [0.07939593 0.08789063 0.24509179 0.14492188] | [0.07622009 0.19960939 0.88260659 0.23789065] | 1H NMR | 400 MHz | CDCl3 | 7.58 (d, J = 8.4 Hz, 2H), 7.44 (d, J = 8.4 Hz, 2H), 6.42 (d, J = 15.4 Hz, 1H), 6.32 (d, J = 15.4 Hz, 1H), 1.13 (s, 9H) | null | [('d', ['8.4Hz'], '2H', 7.58, 7.58), ('d', ['8.4Hz'], '2H', 7.44, 7.44), ('d', ['15.4Hz'], '1H', 6.42, 6.42), ('d', ['15.4Hz'], '1H', 6.32, 6.32), ('s', [], '9H', 1.13, 1.13)] | 15 | 5 | 15 |
10.1039_d3ob00705g | C(#N)c1ccc(/C=C/C(C)(C)C)cc1 | 6 | 6 | [0.07939593 0.08789063 0.24509179 0.14492188] | [0.07622009 0.19960939 0.88260659 0.23789065] | 13C NMR | 100 MHz | CDCl3 | 145.9, 142.7, 132.3, 126.5, 123.5, 119.2, 109.9, 33.8, 29.3 | null | [(145.9, None, None), (142.7, None, None), (132.3, None, None), (126.5, None, None), (123.5, None, None), (119.2, None, None), (109.9, None, None), (33.8, None, None), (29.3, None, None)] | 13 | 9 | 9 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1cccc(C#N)c1 | 6 | 6 | [0.07842937 0.34296876 0.20656749 0.41835939] | [0.07732473 0.46484379 0.92126895 0.50234376] | 1H NMR | 400 MHz | CDCl3 | 7.64 (s, 1H), 7.56 (d, J = 7.7 Hz, 1H), 7.47 (d, J = 7.8 Hz, 1H), 7.39 (t, J = 7.7 Hz, 1H), 6.33 (d, J = 16.2 Hz, 1H), 6.27 (dd, J = 16.2 Hz, 1H), 1.13(s,9H) | null | [('s', [], '1H', 7.64, 7.64), ('d', ['7.7Hz'], '1H', 7.56, 7.56), ('d', ['7.8Hz'], '1H', 7.47, 7.47), ('t', ['7.7Hz'], '1H', 7.39, 7.39), ('d', ['16.2Hz'], '1H', 6.33, 6.33), ('dd', ['16.2Hz'], '1H', 6.27, 6.27), ('s', [], '9H', 1.13, 1.13)] | 15 | 7 | 15 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1cccc(C#N)c1 | 6 | 6 | [0.07842937 0.34296876 0.20656749 0.41835939] | [0.07732473 0.46484379 0.92126895 0.50234376] | 13C NMR | 100 MHz | CDCl3 | 144.7, 139.4, 130.4, 130.1, 129.6, 129.3, 122.8, 119.0, 112.6, 33.7, 29.4 | null | [(144.7, None, None), (139.4, None, None), (130.4, None, None), (130.1, None, None), (129.6, None, None), (129.3, None, None), (122.8, None, None), (119.0, None, None), (112.6, None, None), (33.7, None, None), (29.4, None, None)] | 13 | 11 | 11 |
10.1039_d3ob00705g | C(#N)c1ccccc1/C=C/C(C)(C)C | 6 | 6 | [0.07842937 0.62187503 0.20684366 0.67968757] | [0.07677241 0.73671876 0.91132714 0.77421878] | 1H NMR | 400 MHz | CDCl3 | 7.65 (t, J = 8.4Hz, 2H), 7.55 (dd, J = 7.6 Hz, 1H), 7.30 (m, 1H), 6.70 (d, J = 16.1Hz, 1H), 6.48 (d, J = 16.1Hz, 1H), 1.20(s,9H) | null | [('t', ['8.4Hz'], '2H', 7.65, 7.65), ('dd', ['7.6Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 7.3, 7.3), ('d', ['16.1Hz'], '1H', 6.7, 6.7), ('d', ['16.1Hz'], '1H', 6.48, 6.48), ('s', [], '9H', 1.2, 1.2)] | 15 | 7 | 15 |
10.1039_d3ob00705g | C(#N)c1ccccc1/C=C/C(C)(C)C | 6 | 6 | [0.07842937 0.62187503 0.20684366 0.67968757] | [0.07677241 0.73671876 0.91132714 0.77421878] | 13C NMR | 100 MHz | CDCl3 | 147.3, 141.5, 133.0, 132.6, 128.1, 126.9, 125.4, 121.0, 110.8, 34.0, 29.4 | null | [(147.3, None, None), (141.5, None, None), (133.0, None, None), (132.6, None, None), (128.1, None, None), (126.9, None, None), (125.4, None, None), (121.0, None, None), (110.8, None, None), (34.0, None, None), (29.4, None, None)] | 13 | 11 | 11 |
10.1039_d3ob00705g | CSc1ccc(/C=C/C(C)(C)C)cc1 | 7 | 7 | [0.07870553 0.08774414 0.24881994 0.14511719] | [0.07732473 0.19765626 0.92126895 0.23554688] | 1H NMR | 400 MHz | CDCl3 | 7.33 (d, J = 8.2 Hz, 2H), 7.24 (d, J = 8.1 Hz, 2H), 6.31 (d, J = 16.5 Hz, 1H), 6.26 (d, J = 16.1 Hz, 1H), 2.52 (s, 3H), 1.15 (s, 9H) | null | [('d', ['8.2Hz'], '2H', 7.33, 7.33), ('d', ['8.1Hz'], '2H', 7.24, 7.24), ('d', ['16.5Hz'], '1H', 6.31, 6.31), ('d', ['16.1Hz'], '1H', 6.26, 6.26), ('s', [], '3H', 2.52, 2.52), ('s', [], '9H', 1.15, 1.15)] | 18 | 6 | 18 |
10.1039_d3ob00705g | CSc1ccc(/C=C/C(C)(C)C)cc1 | 7 | 7 | [0.07870553 0.08774414 0.24881994 0.14511719] | [0.07732473 0.19765626 0.92126895 0.23554688] | 13C NMR | 100 MHz | CDCl3 | 141.5, 136.4, 135.2, 126.9, 126.4, 123.9, 33.4, 29.6, 16.2 | null | [(141.5, None, None), (136.4, None, None), (135.2, None, None), (126.9, None, None), (126.4, None, None), (123.9, None, None), (33.4, None, None), (29.6, None, None), (16.2, None, None)] | 13 | 9 | 9 |
10.1039_d3ob00705g | CC(=O)c1ccc(/C=C/C(C)(C)C)cc1 | 7 | 7 | [0.07808417 0.34140627 0.24937225 0.41562502] | [0.07677241 0.42656253 0.53519761 0.43906252] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 8.6 Hz, 2H), 7.47 (d, J = 8.4 Hz, 2H), 6.46 (d, J = 16.4 Hz, 1H), 6.39 (d, J = 16.2 Hz, 1H), 2.63 (s, 3H), 1.18 (s, 9H) | null | [('d', ['8.6Hz'], '2H', 7.93, 7.93), ('d', ['8.4Hz'], '2H', 7.47, 7.47), ('d', ['16.4Hz'], '1H', 6.46, 6.46), ('d', ['16.2Hz'], '1H', 6.39, 6.39), ('s', [], '3H', 2.63, 2.63), ('s', [], '9H', 1.18, 1.18)] | 18 | 6 | 18 |
10.1039_d3ob00705g | CC(=O)c1ccc(/C=C/C(C)(C)C)cc1 | 7 | 7 | [0.07808417 0.34140627 0.24937225 0.41562502] | [0.07677241 0.42656253 0.53519761 0.43906252] | 13C NMR | 100 MHz | CDCl3 | 197.7, 145.0, 142.9, 135.4, 128.8, 126.1, 123.9, 33.7, 29.4, 26.6 | null | [(197.7, None, None), (145.0, None, None), (142.9, None, None), (135.4, None, None), (128.8, None, None), (126.1, None, None), (123.9, None, None), (33.7, None, None), (29.4, None, None), (26.6, None, None)] | 14 | 10 | 10 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1ccc(Br)cc1 | 7 | 7 | [0.07953401 0.59492192 0.24108746 0.65195318] | [0.07622009 0.71328126 0.91685034 0.75078128] | 1H NMR | 400 MHz | CDCl3 | 7.43 (d, J = 8.4 Hz, 2H), 7.25 (d, J = 8.4 Hz, 2H), 6.26 (s, 2H), 1.15 (s, 9H) | null | [('d', ['8.4Hz'], '2H', 7.43, 7.43), ('d', ['8.4Hz'], '2H', 7.25, 7.25), ('s', [], '2H', 6.26, 6.26), ('s', [], '9H', 1.15, 1.15)] | 15 | 5 | 15 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1ccc(Br)cc1 | 7 | 7 | [0.07953401 0.59492192 0.24108746 0.65195318] | [0.07622009 0.71328126 0.91685034 0.75078128] | 13C NMR | 100 MHz | CDCl3 | 142.7, 137.0, 131.5, 127.6, 123.5, 120.3, 33.5, 29.5 | null | [(142.7, None, None), (137.0, None, None), (131.5, None, None), (127.6, None, None), (123.5, None, None), (120.3, None, None), (33.5, None, None), (29.5, None, None)] | 12 | 8 | 8 |
10.1039_d3ob00705g | CC(C)(C)C=Cc1ccc(C(=O)c2ccccc2)cc1 | 7 | 8 | [0.07842937 0.83437501 0.29079621 0.90937504] | [0.07622009 0.08857423 0.58601099 0.10214844] | 1H NMR | 400 MHz | CDCl3 | 7.81 (m, 4H), 7.62 (m , 1H), 7.51 (m, 4H), 6.46 (d, J = 16.2 Hz, 1H), 6.40 (d, J = 16.2 Hz, 1H), 1.18 (s,9H) | null | [('m', [], '4H', 7.81, 7.81), ('m', [], '1H', 7.62, 7.62), ('m', [], '4H', 7.51, 7.51), ('d', ['16.2Hz'], '1H', 6.46, 6.46), ('d', ['16.2Hz'], '1H', 6.4, 6.4), ('s', [], '9H', 1.18, 1.18)] | 20 | 8 | 20 |
10.1039_d3ob00705g | CC(C)(C)C=Cc1ccc(C(=O)c2ccccc2)cc1 | 7 | 8 | [0.07842937 0.83437501 0.29079621 0.90937504] | [0.07622009 0.08857423 0.58601099 0.10214844] | 13C NMR | 100 MHz | CDCl3 | 196.4, 144.9, 142.4, 138.0, 135.7, 132.3, 130.7, 130.0, 128.3, 125.9, 124.0, 33.8, 29.5 | null | [(196.4, None, None), (144.9, None, None), (142.4, None, None), (138.0, None, None), (135.7, None, None), (132.3, None, None), (130.7, None, None), (130.0, None, None), (128.3, None, None), (125.9, None, None), (124.0, None, None), (33.8, None, None), (29.5, None, None)] | 19 | 13 | 13 |
10.1039_d3ob00705g | Cc1cc(C)cc(/C=C/C(C)(C)C)c1 | 8 | 8 | [0.07787705 0.29531251 0.22727947 0.36406253] | [0.07649625 0.38164065 0.53050287 0.39414065] | 1H NMR | 400 MHz | CDCl3 | 7.03 (s, 2H), 6.88 (s, 1H) , 6.28(s, 2H) , 2.34 (s, 6H), 1.15 (s, 9H) | null | [('s', [], '2H', 7.03, 7.03), ('s', [], '1H', 6.88, 6.88), ('s', [], '2H', 6.28, 6.28), ('s', [], '6H', 2.34, 2.34), ('s', [], '9H', 1.15, 1.15)] | 20 | 6 | 20 |
10.1039_d3ob00705g | Cc1cc(C)cc(/C=C/C(C)(C)C)c1 | 8 | 8 | [0.07787705 0.29531251 0.22727947 0.36406253] | [0.07649625 0.38164065 0.53050287 0.39414065] | 13C NMR | 100 MHz | CDCl3 | 141.5, 138.0, 137.9, 128.5, 124.6, 123.9, 33.3, 29.6,21.3 | null | [(141.5, None, None), (138.0, None, None), (137.9, None, None), (128.5, None, None), (124.6, None, None), (123.9, None, None), (33.3, None, None), (29.6, None, None), (21.3, None, None)] | 14 | 9 | 9 |
10.1039_d3ob00705g | Cn1ncc2cc(/C=C/C(C)(C)C)ccc21 | 8 | 8 | [0.07932689 0.52578126 0.24937225 0.58984379] | [0.07732473 0.64609381 0.92126895 0.68359382] | 1H NMR | 400 MHz | CDCl3 | 7.96 (s, 1H), 7.66 (s, 1H), 7.54 (dd, J = 8.7, 1.3 Hz, 1H), 7.35 (d, J = 8.8Hz, 1H), 6.45 (d, J = 16.1Hz, 1H), 6.27 (d, J = 16.1Hz, 1H), 4.09(s, 3H), 1.18(s,9H) | null | [('s', [], '1H', 7.96, 7.96), ('s', [], '1H', 7.66, 7.66), ('dd', ['8.7Hz', '1.3Hz'], '1H', 7.54, 7.54), ('d', ['8.8Hz'], '1H', 7.35, 7.35), ('d', ['16.1Hz'], '1H', 6.45, 6.45), ('d', ['16.1Hz'], '1H', 6.27, 6.27), ('s', [], '3H', 4.09, 4.09), ('s', [], '9H', 1.18, 1.18)] | 18 | 8 | 18 |
10.1039_d3ob00705g | Cn1ncc2cc(/C=C/C(C)(C)C)ccc21 | 8 | 8 | [0.07932689 0.52578126 0.24937225 0.58984379] | [0.07732473 0.64609381 0.92126895 0.68359382] | 13C NMR | 100 MHz | CDCl3 | 140.6, 139.4, 132.9, 131.0, 124.8, 124.6, 124.5, 118.4, 109.0, 35.7, 33.4, 29.8 | null | [(140.6, None, None), (139.4, None, None), (132.9, None, None), (131.0, None, None), (124.8, None, None), (124.6, None, None), (124.5, None, None), (118.4, None, None), (109.0, None, None), (35.7, None, None), (33.4, None, None), (29.8, None, None)] | 14 | 12 | 12 |
10.1039_d3ob00705g | COc1cc(/C=C/C(C)(C)C)ccn1 | 8 | 8 | [0.07856745 0.80312501 0.24923419 0.85468754] | [0.07677241 0.89375004 0.51586642 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 8.08 (d, J = 5.4Hz, 1H), 6.90(dd, J = 1.3Hz, 5.4Hz, 1H), 6.67 (s, 1H), 6.46 (d, J = 16.2 Hz, 1H), 6.22 (d, J = 16.2 Hz, 1H), 3.95(s, 3H), 1.15 (s, 9H) | null | [('d', ['5.4Hz'], '1H', 8.08, 8.08), ('dd', ['1.3Hz', '5.4Hz'], '1H', 6.9, 6.9), ('s', [], '1H', 6.67, 6.67), ('d', ['16.2Hz'], '1H', 6.46, 6.46), ('d', ['16.2Hz'], '1H', 6.22, 6.22), ('s', [], '3H', 3.95, 3.95), ('s', [], '9H', 1.15, 1.15)] | 17 | 7 | 17 |
10.1039_d3ob00705g | COc1cc(/C=C/C(C)(C)C)ccn1 | 8 | 8 | [0.07856745 0.80312501 0.24923419 0.85468754] | [0.07677241 0.89375004 0.51586642 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 164.9, 148.4, 146.7, 146.4, 122.7, 114.2, 107.8, 55.5, 33.7, 29.3 | null | [(164.9, None, None), (148.4, None, None), (146.7, None, None), (146.4, None, None), (122.7, None, None), (114.2, None, None), (107.8, None, None), (55.5, None, None), (33.7, None, None), (29.3, None, None)] | 12 | 10 | 10 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1ccc2ccccc2c1 | 9 | 9 | [0.07856745 0.24531251 0.24895802 0.3203125 ] | [0.07732473 0.35703127 0.92126895 0.39453129] | 1H NMR | 400 MHz | CDCl3 | 7.82 (t, J = 7.4 Hz, 3H), 7.74 (s, 1H), 7.65 (dd, J = 8.5 Hz, 1.8Hz, 1H), 7.49-7.36 (m, 2H), 6.48 (d, J = 16.2Hz, 1H), 6.39 (d, J = 16.2Hz, 1H), 1.16 (s, 9H) | null | [('t', ['7.4Hz'], '3H', 7.82, 7.82), ('s', [], '1H', 7.74, 7.74), ('dd', ['8.5Hz', '1.8Hz'], '1H', 7.65, 7.65), ('m', [], '2H', 7.49, 7.36), ('d', ['16.2Hz'], '1H', 6.48, 6.48), ('d', ['16.2Hz'], '1H', 6.39, 6.39), ('s', [], '9H', 1.16, 1.16)] | 18 | 10 | 18 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1ccc2ccccc2c1 | 9 | 9 | [0.07856745 0.24531251 0.24895802 0.3203125 ] | [0.07732473 0.35703127 0.92126895 0.39453129] | 13C NMR | 100 MHz | CDCl3 | 142.2, 135.4, 133.6, 132.5, 127.9, 127.7, 127.5, 126.0, 125.5, 125.3, 124.6, 123.5, 33.4, 29.6 | null | [(142.2, None, None), (135.4, None, None), (133.6, None, None), (132.5, None, None), (127.9, None, None), (127.7, None, None), (127.5, None, None), (126.0, None, None), (125.5, None, None), (125.3, None, None), (124.6, None, None), (123.5, None, None), (33.4, None, None), (29.6, None, None)] | 16 | 14 | 14 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1ccc2c(c1)-c1ccccc1C2 | 9 | 9 | [0.07842937 0.52343754 0.27284583 0.57656251] | [0.07677241 0.63906251 0.92292587 0.67656253] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 7.4 Hz, 1H), 7.74 (d, J = 7.4 Hz, 1H), 7.61 (m, 1H), 7.56 (d, J = 7.8Hz, 1H), 7.40 (m, 2H), 7.33 (m, 1H), 6.43 (d, J = 16.1 Hz, 1H), 6.36 (d, J = 16.1 Hz, 1H), 3.92 (s, 2H), 1.18(s,9H) | null | [('d', ['7.4Hz'], '1H', 7.79, 7.79), ('d', ['7.4Hz'], '1H', 7.74, 7.74), ('m', [], '1H', 7.61, 7.61), ('d', ['7.8Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.4, 7.4), ('m', [], '1H', 7.33, 7.33), ('d', ['16.1Hz'], '1H', 6.43, 6.43), ('d', ['16.1Hz'], '1H', 6.36, 6.36), ('s', [], '2H', 3.92, 3.92), ('s', [], '9H', 1.18, 1... | 20 | 11 | 20 |
10.1039_d3ob00705g | CC(C)(C)/C=C/c1ccc2c(c1)-c1ccccc1C2 | 9 | 9 | [0.07842937 0.52343754 0.27284583 0.57656251] | [0.07677241 0.63906251 0.92292587 0.67656253] | 13C NMR | 100 MHz | CDCl3 | 143.7, 143.4, 141.7, 141.5, 140.6, 136.8, 126.8, 126.4, 125.2, 125.1, 124.9, 122.4,120.0, 119.8, 36.9, 33.5, 29.7 | null | [(143.7, None, None), (143.4, None, None), (141.7, None, None), (141.5, None, None), (140.6, None, None), (136.8, None, None), (126.8, None, None), (126.4, None, None), (125.2, None, None), (125.1, None, None), (124.9, None, None), (122.4, None, None), (120.0, None, None), (119.8, None, None), (36.9, None, None), (33.5... | 19 | 17 | 17 |
10.1039_d3ob00705g | CC(C)(C)C=Cc1ccc(CCO)cc1 | 9 | 9 | [0.08029345 0.82031257 0.2874823 0.89531253] | [0.07718665 0.91093753 0.51918036 0.92343756] | 1H NMR | 400 MHz | CDCl3 | 7.35 (d, J = 7.9 Hz, 2H), 7.20 (d, J = 1.8 Hz, 2H), 6.32(d, J = 16.3Hz, 1H), 6.26(d, J = 16.3Hz, 1H), 3.88 (t, J = 6.2Hz, 2H), 2.88 (t, J = 6.8Hz, 2H), 1.15 (s, 9H) | null | [('d', ['7.9Hz'], '2H', 7.35, 7.35), ('d', ['1.8Hz'], '2H', 7.2, 7.2), ('d', ['16.3Hz'], '1H', 6.32, 6.32), ('d', ['16.3Hz'], '1H', 6.26, 6.26), ('t', ['6.2Hz'], '2H', 3.88, 3.88), ('t', ['6.8Hz'], '2H', 2.88, 2.88), ('s', [], '9H', 1.15, 1.15)] | 20 | 8 | 19 |
10.1039_d3ob00705g | CC(C)(C)C=Cc1ccc(CCO)cc1 | 9 | 9 | [0.08029345 0.82031257 0.2874823 0.89531253] | [0.07718665 0.91093753 0.51918036 0.92343756] | 13C NMR | 100 MHz | CDCl3 | 141.7, 136.9, 136.5, 129.2, 126.3, 124.1, 36.8, 38.9, 33.4, 29.7 | null | [(141.7, None, None), (136.9, None, None), (136.5, None, None), (129.2, None, None), (126.3, None, None), (124.1, None, None), (36.8, None, None), (38.9, None, None), (33.4, None, None), (29.7, None, None)] | 14 | 10 | 10 |
10.1039_d3ob00705g | COc1ccc(/C=C/[Si](C)(C)C)cc1 | 10 | 10 | [0.07822225 0.23515626 0.24992459 0.29257815] | [0.07677241 0.35585939 0.92016427 0.3933594 ] | 1H NMR | 400 MHz | CDCl3 | 7.37 (d, J = 8.7 Hz, 2H), 6.86 (d, J = 8.7Hz, 2H), 6.82(d, J = 19.8Hz, 1H), 6.32 (d, J = 20.0 Hz, 1H), 3.81 (s, 3H), 0.14(s, 9H) | null | [('d', ['8.7Hz'], '2H', 7.37, 7.37), ('d', ['8.7Hz'], '2H', 6.86, 6.86), ('d', ['19.8Hz'], '1H', 6.82, 6.82), ('d', ['20.0Hz'], '1H', 6.32, 6.32), ('s', [], '3H', 3.81, 3.81), ('s', [], '9H', 0.14, 0.14)] | 18 | 6 | 18 |
10.1039_d3ob00705g | COc1ccc(/C=C/[Si](C)(C)C)cc1 | 10 | 10 | [0.07822225 0.23515626 0.24992459 0.29257815] | [0.07677241 0.35585939 0.92016427 0.3933594 ] | 13C NMR | 100 MHz | CDCl3 | 159.6, 143.0, 131.4, 127.6, 126.7, 114.0, 55.4,-1.0 | null | [(159.6, None, None), (143.0, None, None), (131.4, None, None), (127.6, None, None), (126.7, None, None), (114.0, None, None), (55.4, None, None), (-1.0, None, None)] | 12 | 8 | 8 |
10.1039_d3ob00705g | CCCC/C=C/c1ccc(OC)cc1 | 10 | 10 | [0.07842937 0.52343754 0.2902439 0.56562504] | [0.07732473 0.62265631 0.92071661 0.66015625] | 1H NMR | 400 MHz | CDCl3 | 7.28 (d, J = 9.1 Hz, 2H), 6.81 (d, J = 8.7 Hz, 2H), 6.30 (d, J = 15.8 Hz, 1H), 6.08 (dt, J = 15.8, 6.9 Hz, 1H), 3.80 (s, 3H), 2.17 (m, 2H), 1.44-1.31 (m, 4H), 0.90 (td, J = 7.2 Hz, 2.7Hz, 3H) | null | [('d', ['9.1Hz'], '2H', 7.28, 7.28), ('d', ['8.7Hz'], '2H', 6.81, 6.81), ('d', ['15.8Hz'], '1H', 6.3, 6.3), ('dt', ['15.8Hz', '6.9Hz'], '1H', 6.08, 6.08), ('s', [], '3H', 3.8, 3.8), ('m', [], '2H', 2.17, 2.17), ('m', [], '4H', 1.44, 1.31), ('td', ['7.2Hz', '2.7Hz'], '3H', 0.9, 0.9)] | 18 | 9 | 18 |
10.1039_d3ob00705g | CCCC/C=C/c1ccc(OC)cc1 | 10 | 10 | [0.07842937 0.52343754 0.2902439 0.56562504] | [0.07732473 0.62265631 0.92071661 0.66015625] | 13C NMR | 100 MHz | CDCl3 | 158.6, 130.9, 129.9, 129.1, 127.0, 113.9, 55.3, 32.7, 31.7, 22.3, 14.0 | null | [(158.6, None, None), (130.9, None, None), (129.9, None, None), (129.1, None, None), (127.0, None, None), (113.9, None, None), (55.3, None, None), (32.7, None, None), (31.7, None, None), (22.3, None, None), (14.0, None, None)] | 13 | 11 | 11 |
10.1039_d3ob00705g | COc1ccc(/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)cc1 | 10 | 10 | [0.07822225 0.79140626 0.31233668 0.86171876] | [0.07622009 0.89765629 0.55673805 0.91171881] | 1H NMR | 400 MHz | CDCl3 | 7.31 (d, J = 8.2 Hz, 2H), 6.87 (d, J = 8.3 Hz, 2H), 6.36 (d, J = 16.0 Hz, 1H), 6.02 (dd, J = 16.0 Hz, 7.0Hz, 1H), 4.15(d, J = 12.0Hz, 2H), 3.83(s, 3H), 2.80(t, J = 12.6 Hz, 2H), 2.34-2.22(m, 1H), 1.77(d, J = 12.6Hz, 2H), 1.50(s, 9H), 1.45-1.35(m, 2H), 13 | null | [('d', ['8.2Hz'], '2H', 7.31, 7.31), ('d', ['8.3Hz'], '2H', 6.87, 6.87), ('d', ['16.0Hz'], '1H', 6.36, 6.36), ('dd', ['16.0Hz', '7.0Hz'], '1H', 6.02, 6.02), ('d', ['12.0Hz'], '2H', 4.15, 4.15), ('s', [], '3H', 3.83, 3.83), ('t', ['12.6Hz'], '2H', 2.8, 2.8), ('m', [], '1H', 2.34, 2.22), ('d', ['12.6Hz'], '2H', 1.77, 1.7... | 27 | 9 | 27 |
10.1039_d3ob00705g | COc1ccc(/C=C/CC2CCCCC2)cc1 | 11 | 11 | [0.07836033 0.28203126 0.28996775 0.32421875] | [0.07622009 0.38515626 0.92016427 0.42265628] | 1H NMR | 400 MHz | CDCl3 | 7.32 (d, J = 8.9 Hz, 2H), 6.88 (d, J = 8.6 Hz, 2H), 6.34(d, J = 16.0Hz, 1H), 6.05-6.17(m,1H), 3.84 (s, 3H), 2.12 (t, J = 6.8 Hz, 2H), 1.84-1.75 (m, 4H), 1.44-1.36 (m, 1H), 1.34-1.20(m, 4H), 1.05-0.95 (m, 2H) | null | [('d', ['8.9Hz'], '2H', 7.32, 7.32), ('d', ['8.6Hz'], '2H', 6.88, 6.88), ('d', ['16.0Hz'], '1H', 6.34, 6.34), ('m', [], '1H', 6.17, 6.05), ('s', [], '3H', 3.84, 3.84), ('t', ['6.8Hz'], '2H', 2.12, 2.12), ('m', [], '4H', 1.84, 1.75), ('m', [], '1H', 1.44, 1.36), ('m', [], '4H', 1.34, 1.2), ('m', [], '2H', 1.05, 0.95)] | 22 | 10 | 22 |
10.1039_d3ob00705g | COc1ccc(/C=C/CCCc2ccccc2)cc1 | 11 | 11 | [0.07787705 0.57617191 0.33194403 0.61914062] | [0.07732473 0.67851565 0.91850736 0.71601567] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.24 (m, 4H), 7.22-7.16 (m, 3H),6.84(d, J = 8.4Hz, 2H), 6.35 (d, J = 16.1 Hz, 1H), 6.09 (dt, J = 16.1, 6.7 Hz, 1H), 3.80 (s, 3H), 2.67 (t, J = 7.5 Hz, 2H), 2.23 (q, J = 7.0 Hz, 2H), 1.80 (p, J = 7.5 Hz, 2H) | null | [('m', [], '4H', 7.34, 7.24), ('m', [], '3H', 7.22, 7.16), ('d', ['8.4Hz'], '2H', 6.84, 6.84), ('d', ['16.1Hz'], '1H', 6.35, 6.35), ('dt', ['16.1Hz', '6.7Hz'], '1H', 6.09, 6.09), ('s', [], '3H', 3.8, 3.8), ('t', ['7.5Hz'], '2H', 2.67, 2.67), ('q', ['7.0Hz'], '2H', 2.23, 2.23), ('p', ['7.5Hz'], '2H', 1.8, 1.8)] | 20 | 11 | 20 |
10.1039_d3ob00705g | COc1ccc(/C=C/CCCc2ccccc2)cc1 | 11 | 11 | [0.07787705 0.57617191 0.33194403 0.61914062] | [0.07732473 0.67851565 0.91850736 0.71601567] | 13C NMR | 100 MHz | CDCl3 | 158.7, 142.5, 130.7, 129.6, 128.6, 128.5, 128.4, 127.1, 125.8, 114.0, 55.4, 35.5, 32.6, 31.3 | null | [(158.7, None, None), (142.5, None, None), (130.7, None, None), (129.6, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (127.1, None, None), (125.8, None, None), (114.0, None, None), (55.4, None, None), (35.5, None, None), (32.6, None, None), (31.3, None, None)] | 18 | 14 | 14 |
10.1039_d3ob00705g | COc1ccc(/C=C/COC2CCCCO2)cc1 | 12 | 12 | [0.07842937 0.3746094 0.31206053 0.44101565] | [0.07622009 0.49804691 0.90249011 0.53632817] | 1H NMR | 400 MHz | CDCl3 | 7.34 (d, J = 7.9Hz, 2H), 6.85 (d, J = 7.9Hz, 2H), 6.57(d, J = 15.8Hz, 1H), 6.57(dt, J = 15.8Hz, 6.5Hz, 1H), 4.71(t, J = 4.0Hz, 1H), 4.39 (dd, J = 12.6Hz, 5.7Hz, 1H), 4.14 (dd, J = 12.4Hz, 6.8Hz, 1H), 3.95-3.86(m, 1H), 3.81 (s, 3H), 3.54 (m, 1H), 1.85-1.55 (m, 6H) | null | [('d', ['7.9Hz'], '2H', 7.34, 7.34), ('d', ['7.9Hz'], '2H', 6.85, 6.85), ('d', ['15.8Hz'], '1H', 6.57, 6.57), ('dt', ['15.8Hz', '6.5Hz'], '1H', 6.57, 6.57), ('t', ['4.0Hz'], '1H', 4.71, 4.71), ('dd', ['12.6Hz', '5.7Hz'], '1H', 4.39, 4.39), ('dd', ['12.4Hz', '6.8Hz'], '1H', 4.14, 4.14), ('m', [], '1H', 3.95, 3.86), ('s'... | 20 | 11 | 20 |
10.1039_d3ob00705g | COc1ccc(/C=C/COC2CCCCO2)cc1 | 12 | 12 | [0.07842937 0.3746094 0.31206053 0.44101565] | [0.07622009 0.49804691 0.90249011 0.53632817] | 13C NMR | 100 MHz | CDCl3 | 159.3, 132.2, 129.6, 127.8, 123.7, 114.0, 97.8, 67.9, 62.3, 55.3, 30.7, 25.5,19.6 | null | [(159.3, None, None), (132.2, None, None), (129.6, None, None), (127.8, None, None), (123.7, None, None), (114.0, None, None), (97.8, None, None), (67.9, None, None), (62.3, None, None), (55.3, None, None), (30.7, None, None), (25.5, None, None), (19.6, None, None)] | 15 | 13 | 13 |
10.1039_d3ob00705g | C/C=C/c1ccc(OC)cc1 | 12 | 12 | [0.07822225 0.68906256 0.22783179 0.73125003] | [0.07787705 0.79570315 0.92126895 0.83281253] | 1H NMR | 400 MHz | CDCl3 | 7.25 (d, J = 8.6 Hz, 2H), 6.83 (d, J = 8.6 Hz, 2H), 6.34 (d, J = 15.8 Hz, 1H), 6.09 (dq, J = 15.7, 6.6 Hz, 1H), 3.77 (s, 3H), 1.85 (dd, J = 6.6 Hz, 1.4Hz, 3H) | null | [('d', ['8.6Hz'], '2H', 7.25, 7.25), ('d', ['8.6Hz'], '2H', 6.83, 6.83), ('d', ['15.8Hz'], '1H', 6.34, 6.34), ('dq', ['15.7Hz', '6.6Hz'], '1H', 6.09, 6.09), ('s', [], '3H', 3.77, 3.77), ('dd', ['6.6Hz', '1.4Hz'], '3H', 1.85, 1.85)] | 12 | 6 | 12 |
10.1039_d3ob00705g | C/C=C/c1ccc(OC)cc1 | 12 | 12 | [0.07822225 0.68906256 0.22783179 0.73125003] | [0.07787705 0.79570315 0.92126895 0.83281253] | 13C NMR | 100 MHz | CDCl3 | 158.6, 130.9, 130.4, 127.0, 123.6, 114.0, 55.4, 18.5 | null | [(158.6, None, None), (130.9, None, None), (130.4, None, None), (127.0, None, None), (123.6, None, None), (114.0, None, None), (55.4, None, None), (18.5, None, None)] | 10 | 8 | 8 |
10.1039_d3ob00705g | CCOC(=O)/C=C/c1ccc(C#N)cc1 | 13 | 13 | [0.08036249 0.08935548 0.28831078 0.15029297] | [0.07622009 0.20898439 0.90359469 0.24609377] | 1H NMR | 400 MHz | CDCl3 | 7.74-7.60 (m, 5H), 6.54 (d, J = 16.1Hz, 1H), 4.31 (q, J = 7.0Hz, 2H),1.38(t, J = 7.0Hz, 3H) | null | [('m', [], '5H', 7.74, 7.6), ('d', ['16.1Hz'], '1H', 6.54, 6.54), ('q', ['7.0Hz'], '2H', 4.31, 4.31), ('t', ['7.0Hz'], '3H', 1.38, 1.38)] | 11 | 6 | 11 |
10.1039_d3ob00705g | CCOC(=O)/C=C/c1ccc(C#N)cc1 | 13 | 13 | [0.08036249 0.08935548 0.28831078 0.15029297] | [0.07622009 0.20898439 0.90359469 0.24609377] | 13C NMR | 100 MHz | CDCl3 | 166.2, 144.2, 138.8, 132.7, 128.4, 121.9, 118.4, 113.4, 61.0, 14.3 | null | [(166.2, None, None), (144.2, None, None), (138.8, None, None), (132.7, None, None), (128.4, None, None), (121.9, None, None), (118.4, None, None), (113.4, None, None), (61.0, None, None), (14.3, None, None)] | 12 | 10 | 10 |
10.1039_d3ob00705g | C(#N)/C=C/c1ccccc1 | 13 | 13 | [0.07842937 0.3777344 0.20187278 0.4167969 ] | [0.07622009 0.47109376 0.92126895 0.50859378] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.37 (m, 6H), 5.87 (d, J = 16.6Hz, 1H) | null | [('m', [], '6H', 7.46, 7.37), ('d', ['16.6Hz'], '1H', 5.87, 5.87)] | 7 | 5 | 7 |
10.1039_d3ob00705g | C(#N)/C=C/c1ccccc1 | 13 | 13 | [0.07842937 0.3777344 0.20187278 0.4167969 ] | [0.07622009 0.47109376 0.92126895 0.50859378] | 13C NMR | 100 MHz | CDCl3 | 150.7, 133.6, 131.3, 129.2, 127.5, 118.3, 96.4 | null | [(150.7, None, None), (133.6, None, None), (131.3, None, None), (129.2, None, None), (127.5, None, None), (118.3, None, None), (96.4, None, None)] | 9 | 7 | 7 |
10.1039_d3ob00705g | CC(=O)/C=C/c1ccccc1 | 14 | 14 | [0.07815321 0.08984376 0.20684366 0.14550782] | [0.07787705 0.20390626 0.92126895 0.24140626] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.49 (m, 3H), 7.42-7.38 (m, 3H), 6.72 (d, J = 16.2 Hz, 1H), 2.39 (s, 3H) | null | [('m', [], '3H', 7.58, 7.49), ('m', [], '3H', 7.42, 7.38), ('d', ['16.2Hz'], '1H', 6.72, 6.72), ('s', [], '3H', 2.39, 2.39)] | 10 | 6 | 10 |
10.1039_d3ob00705g | CC(=O)/C=C/c1ccccc1 | 14 | 14 | [0.07815321 0.08984376 0.20684366 0.14550782] | [0.07787705 0.20390626 0.92126895 0.24140626] | 13C NMR | 100 MHz | CDCl3 | 198.5, 143.5, 134.5, 130.6, 129.0, 128.3, 127.1, 27.6 | null | [(198.5, None, None), (143.5, None, None), (134.5, None, None), (130.6, None, None), (129.0, None, None), (128.3, None, None), (127.1, None, None), (27.6, None, None)] | 10 | 8 | 8 |
10.1039_d3ob00705g | CC(=O)OC/C=C/c1ccccc1 | 14 | 14 | [0.07842937 0.32421875 0.24854379 0.37968753] | [0.07566777 0.42851565 0.92126895 0.46601563] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.41 (m, 2H), 7.39-7.34 (m, 2H), 7.31-7.27(m,1H), 6.70 (d, J = 16.0 Hz, 1H), 6.32 (dt, J = 16.0 Hz, 6.4Hz, 1H), 4.77(dd, J = 6.4Hz, 1.3Hz, 2H), 2.14 (s, 3H) | null | [('m', [], '2H', 7.46, 7.41), ('m', [], '2H', 7.39, 7.34), ('m', [], '1H', 7.31, 7.27), ('d', ['16.0Hz'], '1H', 6.7, 6.7), ('dt', ['16.0Hz', '6.4Hz'], '1H', 6.32, 6.32), ('dd', ['6.4Hz', '1.3Hz'], '2H', 4.77, 4.77), ('s', [], '3H', 2.14, 2.14)] | 12 | 7 | 12 |
10.1039_d3ob00705g | CC(=O)OC/C=C/c1ccccc1 | 14 | 14 | [0.07842937 0.32421875 0.24854379 0.37968753] | [0.07566777 0.42851565 0.92126895 0.46601563] | 13C NMR | 100 MHz | CDCl3 | 170.9, 136.3, 134.3, 128.7, 128.2, 126.7, 123.2, 65.2, 21.1 | null | [(170.9, None, None), (136.3, None, None), (134.3, None, None), (128.7, None, None), (128.2, None, None), (126.7, None, None), (123.2, None, None), (65.2, None, None), (21.1, None, None)] | 11 | 9 | 9 |
10.1039_d3ob00705g | C(=C/c1ccccc1)\c1ccccc1 | 14 | 14 | [0.07877457 0.57109378 0.22783179 0.6328125 ] | [0.07677241 0.67578132 0.92347821 0.71328126] | 1H NMR | 400 MHz | CDCl3 | 7.61 (d, J = 7.6Hz, 4H),7.35(t, J = 7.6Hz, 4H), 7.25(t, J = 7.2Hz, 2H), 7.11(s, 2H) | null | [('d', ['7.6Hz'], '4H', 7.61, 7.61), ('t', ['7.6Hz'], '4H', 7.35, 7.35), ('t', ['7.2Hz'], '2H', 7.25, 7.25), ('s', [], '2H', 7.11, 7.11)] | 12 | 4 | 12 |
10.1039_d3ob00705g | C(=C/c1ccccc1)\c1ccccc1 | 14 | 14 | [0.07877457 0.57109378 0.22783179 0.6328125 ] | [0.07677241 0.67578132 0.92347821 0.71328126] | 13C NMR | 100 MHz | CDCl3 | 137.4, 128.8, 127.7, 126.6 | null | [(137.4, None, None), (128.8, None, None), (127.7, None, None), (126.6, None, None)] | 14 | 5 | 4 |
10.1039_d3ob00705g | Brc1ccc(/C=C/c2ccccc2)cc1 | 14 | 14 | [0.07842937 0.81328128 0.25848553 0.87734376] | [0.07711761 0.90156254 0.32724932 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.46(m, 4H),7.39-7.33(m, 4H), 7.29-7.25(m, 1H), 7.10(d, J = 16.2 Hz, 1H), 7.03(d, J = 16.2 Hz, 1H) | null | [('m', [], '4H', 7.62, 7.46), ('m', [], '4H', 7.39, 7.33), ('m', [], '1H', 7.29, 7.25), ('d', ['16.2Hz'], '1H', 7.1, 7.1), ('d', ['16.2Hz'], '1H', 7.03, 7.03)] | 11 | 7 | 11 |
10.1039_d3ob00705g | Brc1ccc(/C=C/c2ccccc2)cc1 | 14 | 14 | [0.07842937 0.81328128 0.25848553 0.87734376] | [0.07711761 0.90156254 0.32724932 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 137.0, 136.3, 131.8, 129.5, 128.8, 128.0, 127.9, 127.5, 126.6, 121.4 | null | [(137.0, None, None), (136.3, None, None), (131.8, None, None), (129.5, None, None), (128.8, None, None), (128.0, None, None), (127.9, None, None), (127.5, None, None), (126.6, None, None), (121.4, None, None)] | 14 | 10 | 10 |
10.1039_d3ob00705g | Cc1ccc(/C=C/c2ccc(Br)cc2)cc1 | 15 | 15 | [0.07870553 0.24804689 0.27919751 0.31367188] | [0.07732473 0.35839847 0.92292587 0.39433597] | 1H NMR | 400 MHz | CDCl3 | 7.46(d, J = 8.3 Hz, 2H),7.42-7.33(m, 4H), 7.17(d, J = 7.9 Hz, 2H), 7.07(d, J = 16.2 Hz, 1H), 6.98(d, J = 16.2 Hz, 1H), 2.36(s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.46, 7.46), ('m', [], '4H', 7.42, 7.33), ('d', ['7.9Hz'], '2H', 7.17, 7.17), ('d', ['16.2Hz'], '1H', 7.07, 7.07), ('d', ['16.2Hz'], '1H', 6.98, 6.98), ('s', [], '3H', 2.36, 2.36)] | 13 | 7 | 13 |
10.1039_d3ob00705g | Cc1ccc(/C=C/c2ccc(Br)cc2)cc1 | 15 | 15 | [0.07870553 0.24804689 0.27919751 0.31367188] | [0.07732473 0.35839847 0.92292587 0.39433597] | 13C NMR | 100 MHz | CDCl3 | 137.9, 136.5, 134.2, 131.8, 129.5, 129.4, 127.9, 126.5, 126.4, 121.1, 21.4 | null | [(137.9, None, None), (136.5, None, None), (134.2, None, None), (131.8, None, None), (129.5, None, None), (129.4, None, None), (127.9, None, None), (126.5, None, None), (126.4, None, None), (121.1, None, None), (21.4, None, None)] | 15 | 11 | 11 |
10.1039_d3ob00705g | CCC(=O)c1ccc(/C=C/c2ccccc2)cc1 | 15 | 15 | [0.07842937 0.51875004 0.29079621 0.60000001] | [0.07677241 0.64921878 0.92237353 0.68671879] | 1H NMR | 400 MHz | CDCl3 | 8.03(d, J = 8.1 Hz, 2H),7.56-7.52(m, 4H), 7.40-7.35(m, 2H), 7.32-7.27(m, 1H), 7.22(d, J = 16.3 Hz, 1H), 7.12(d, J = 16.3 Hz, 1H), 4.38(q, J = 7.12 Hz, 2H), 1.40(t, J = 7.1 Hz, 3H) | null | [('d', ['8.1Hz'], '2H', 8.03, 8.03), ('m', [], '4H', 7.56, 7.52), ('m', [], '2H', 7.4, 7.35), ('m', [], '1H', 7.32, 7.27), ('d', ['16.3Hz'], '1H', 7.22, 7.22), ('d', ['16.3Hz'], '1H', 7.12, 7.12), ('q', ['7.12Hz'], '2H', 4.38, 4.38), ('t', ['7.1Hz'], '3H', 1.4, 1.4)] | 16 | 9 | 16 |
10.1039_d3ob00705g | CCC(=O)c1ccc(/C=C/c2ccccc2)cc1 | 15 | 15 | [0.07842937 0.51875004 0.29079621 0.60000001] | [0.07677241 0.64921878 0.92237353 0.68671879] | 13C NMR | 100 MHz | CDCl3 | 166.5, 141.8, 136.8, 131.2, 130.1, 129.3, 128.9, 128.3, 127.7, 126.9, 126.4, 61.0, 14 | null | [(166.5, None, None), (141.8, None, None), (136.8, None, None), (131.2, None, None), (130.1, None, None), (129.3, None, None), (128.9, None, None), (128.3, None, None), (127.7, None, None), (126.9, None, None), (126.4, None, None), (61.0, None, None), (14.0, None, None)] | 17 | 13 | 13 |
10.1039_d3ob00705g | C(=C/c1ccc2ccccc2c1)\c1ccccc1 | 15 | 16 | [0.07794609 0.83906254 0.27008423 0.90156254] | [0.07511545 0.0881836 0.28831078 0.10195313] | 1H NMR | 400 MHz | CDCl3 | 7.91-7.79(m, 4H),7.77-7.73(m, 1H), 7.56(d, J = 7.6 Hz, 2H), 7.53-7.42(m, 2H), 7.38(t, J = 7.4 Hz, 2H), 7.31-7.23(m, 3H) | null | [('m', [], '4H', 7.91, 7.79), ('m', [], '1H', 7.77, 7.73), ('d', ['7.6Hz'], '2H', 7.56, 7.56), ('m', [], '2H', 7.53, 7.42), ('t', ['7.4Hz'], '2H', 7.38, 7.38), ('m', [], '3H', 7.31, 7.23)] | 14 | 12 | 14 |
10.1039_d3ob00705g | C(=C/c1ccc2ccccc2c1)\c1ccccc1 | 15 | 16 | [0.07794609 0.83906254 0.27008423 0.90156254] | [0.07511545 0.0881836 0.28831078 0.10195313] | 13C NMR | 100 MHz | CDCl3 | 137.4, 134.9, 133.8, 133.1, 129.1, 128.8, 128.8, 128.4, 128.1, 127.8, 127.7, 126.7, 126.6, 126.4, 126.0, 123.6 | null | [(137.4, None, None), (134.9, None, None), (133.8, None, None), (133.1, None, None), (129.1, None, None), (128.8, None, None), (128.8, None, None), (128.4, None, None), (128.1, None, None), (127.8, None, None), (127.7, None, None), (126.7, None, None), (126.6, None, None), (126.4, None, None), (126.0, None, None), (123... | 18 | 16 | 16 |
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