Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_d1ob01799c | CCc1cc(-c2ccccc2)ccn1 | 11 | 11 | [0.1502309 0.61406253 0.2388782 0.70625004] | [0.14802163 0.72421881 0.84725811 0.79296882] | 1H NMR | 400 MHz | CDCl3 | 8.57 (d, J = 5.2 Hz, 1H), 7.65-7.61 (m, 2H), 7.51-7.40 (m, 3H), 7.38 (s, 1H), 7.33 (d, J = 5.2 Hz, 1H), 2.89 (q, J = 7.6 Hz, 2H), 1.36 (t, J = 7.6 Hz, 3H) | null | [('d', ['5.2Hz'], '1H', 8.57, 8.57), ('m', [], '2H', 7.65, 7.61), ('m', [], '3H', 7.51, 7.4), ('s', [], '1H', 7.38, 7.38), ('d', ['5.2Hz'], '1H', 7.33, 7.33), ('q', ['7.6Hz'], '2H', 2.89, 2.89), ('t', ['7.6Hz'], '3H', 1.36, 1.36)] | 13 | 8 | 13 |
10.1039_d1ob01799c | CCc1cc(-c2ccccc2)ccn1 | 11 | 11 | [0.1502309 0.61406253 0.2388782 0.70625004] | [0.14802163 0.72421881 0.84725811 0.79296882] | 13C NMR | 100 MHz | CDCl3 | 164.0, 149.6, 148.9, 138.6, 129.0, 128.9, 127.1, 120.1, 119.1, 31.5, 14.0 | null | [(164.0, None, None), (149.6, None, None), (148.9, None, None), (138.6, None, None), (129.0, None, None), (128.9, None, None), (127.1, None, None), (120.1, None, None), (119.1, None, None), (31.5, None, None), (14.0, None, None)] | 13 | 11 | 11 |
10.1039_d1ob01799c | CCc1cc(CC)c2cc(Br)ccc2n1 | 12 | 12 | [0.15078323 0.11718751 0.31261285 0.18359377] | [0.14857395 0.19550782 0.84781045 0.26464846] | 1H NMR | 400 MHz | CDCl3 | 8.10 (s, 1H), 7.90 (d, J = 8.9 Hz, 1H), 7.71 (d, J = 8.9 Hz, 1H), 7.16 (s, 1H), 3.01 (q, J = 7.5 Hz, 2H), 2.94 (q, J = 7.6 Hz, 2H), 1.39-1.35 (m, 6H) | null | [('s', [], '1H', 8.1, 8.1), ('d', ['8.9Hz'], '1H', 7.9, 7.9), ('d', ['8.9Hz'], '1H', 7.71, 7.71), ('s', [], '1H', 7.16, 7.16), ('q', ['7.5Hz'], '2H', 3.01, 3.01), ('q', ['7.6Hz'], '2H', 2.94, 2.94), ('m', [], '6H', 1.39, 1.35)] | 14 | 8 | 14 |
10.1039_d1ob01799c | CCc1cc(CC)c2cc(Br)ccc2n1 | 12 | 12 | [0.15078323 0.11718751 0.31261285 0.18359377] | [0.14857395 0.19550782 0.84781045 0.26464846] | 13C NMR | 100 MHz | CDCl3 | 164.3, 149.1, 146.5, 132.2, 131.3, 127.3, 125.7, 120.2, 119.4, 32.3, 25.0, 14.0, 13.9 | null | [(164.3, None, None), (149.1, None, None), (146.5, None, None), (132.2, None, None), (131.3, None, None), (127.3, None, None), (125.7, None, None), (120.2, None, None), (119.4, None, None), (32.3, None, None), (25.0, None, None), (14.0, None, None), (13.9, None, None)] | 13 | 13 | 13 |
10.1039_d1ob01799c | CCc1cc(CC)c2ccc3ccccc3c2n1 | 12 | 12 | [0.14995474 0.41210941 0.299081 0.49882815] | [0.14802163 0.51093754 0.84781045 0.57968752] | 1H NMR | 400 MHz | CDCl3 | 9.40 (d, J = 8.1 Hz, 1H), 7.88-7.84 (m, 2H), 7.75-7.61 (m, 3H), 7.23 (s, 1H), 3.12-3.01 (m, 4H), 1.47 (t, J = 7.6 Hz, 3H), 1.38 (t, J = 7.5 Hz, 3H) | null | [('d', ['8.1Hz'], '1H', 9.4, 9.4), ('m', [], '2H', 7.88, 7.84), ('m', [], '3H', 7.75, 7.61), ('s', [], '1H', 7.23, 7.23), ('m', [], '4H', 3.12, 3.01), ('t', ['7.6Hz'], '3H', 1.47, 1.47), ('t', ['7.5Hz'], '3H', 1.38, 1.38)] | 17 | 11 | 17 |
10.1039_d1ob01799c | CCc1cc(CC)c2ccc3ccccc3c2n1 | 12 | 12 | [0.14995474 0.41210941 0.299081 0.49882815] | [0.14802163 0.51093754 0.84781045 0.57968752] | 13C NMR | 100 MHz | CDCl3 | 162.2, 149.7, 145.8, 133.3, 132.0, 127.7, 127.5, 126.6, 126.2, 125.0, 123.1, 121.0, 120.2, 32.1, 25.5, 14.6, 13.8 | null | [(162.2, None, None), (149.7, None, None), (145.8, None, None), (133.3, None, None), (132.0, None, None), (127.7, None, None), (127.5, None, None), (126.6, None, None), (126.2, None, None), (125.0, None, None), (123.1, None, None), (121.0, None, None), (120.2, None, None), (32.1, None, None), (25.5, None, None), (14.6,... | 17 | 17 | 17 |
10.1039_d1ob01799c | CCc1ccc2cc(C#Cc3ccccc3)ccc2n1 | 12 | 12 | [0.14995474 0.72968754 0.38248127 0.81250007] | [0.14802163 0.82500003 0.84946742 0.89375004] | 1H NMR | 400 MHz | CDCl3 | 8.05-7.98 (m, 3H), 7.79 (d, J = 8.7 Hz, 1H), 7.59-7.56 (m, 2H), 7.40-7.33 (m, 4H), 3.01 (q, J = 7.6 Hz, 2H), 1.40 (t, J = 7.6 Hz, 3H) | null | [('m', [], '3H', 8.05, 7.98), ('d', ['8.7Hz'], '1H', 7.79, 7.79), ('m', [], '2H', 7.59, 7.56), ('m', [], '4H', 7.4, 7.33), ('q', ['7.6Hz'], '2H', 3.01, 3.01), ('t', ['7.6Hz'], '3H', 1.4, 1.4)] | 15 | 10 | 15 |
10.1039_d1ob01799c | CCc1ccc2cc(C#Cc3ccccc3)ccc2n1 | 12 | 12 | [0.14995474 0.72968754 0.38248127 0.81250007] | [0.14802163 0.82500003 0.84946742 0.89375004] | 13C NMR | 100 MHz | CDCl3 | 164.8, 147.2, 136.1, 132.2, 131.7, 130.9, 128.9, 128.5, 128.4, 126.5, 123.1, 121.6, 120.6, 90.2, 89.2, 32.4, 14.0 | null | [(164.8, None, None), (147.2, None, None), (136.1, None, None), (132.2, None, None), (131.7, None, None), (130.9, None, None), (128.9, None, None), (128.5, None, None), (128.4, None, None), (126.5, None, None), (123.1, None, None), (121.6, None, None), (120.6, None, None), (90.2, None, None), (89.2, None, None), (32.4,... | 19 | 17 | 17 |
10.1039_d1ob01799c | CCc1ccnc(-c2ccccc2)c1 | 13 | 13 | [0.14940243 0.60703127 0.25848553 0.69453129] | [0.14691699 0.70546876 0.84725811 0.77421878] | 1H NMR | 400 MHz | CDCl3 | 8.58 (d, J = 5.0 Hz, 1H), 7.98 (d, J = 7.0 Hz, 2H), 7.57 (s, 1H), 7.49-7.46 (m, 2H), 7.43-7.39 (m, 1H), 7.09 (d, J = 5.0 Hz, 1H), 2.72 (q, J = 7.6 Hz, 2H), 1.30 (t, J = 7.6 Hz, 3H) | null | [('d', ['5.0Hz'], '1H', 8.58, 8.58), ('d', ['7.0Hz'], '2H', 7.98, 7.98), ('s', [], '1H', 7.57, 7.57), ('m', [], '2H', 7.49, 7.46), ('m', [], '1H', 7.43, 7.39), ('d', ['5.0Hz'], '1H', 7.09, 7.09), ('q', ['7.6Hz'], '2H', 2.72, 2.72), ('t', ['7.6Hz'], '3H', 1.3, 1.3)] | 13 | 8 | 13 |
10.1039_d1ob01799c | CCc1ccnc(-c2ccccc2)c1 | 13 | 13 | [0.14940243 0.60703127 0.25848553 0.69453129] | [0.14691699 0.70546876 0.84725811 0.77421878] | 13C NMR | 100 MHz | CDCl3 | 157.4, 153.9, 149.5, 139.5, 128.9, 128.7, 127.0, 121.9, 120.4, 28.6, 14.5 | null | [(157.4, None, None), (153.9, None, None), (149.5, None, None), (139.5, None, None), (128.9, None, None), (128.7, None, None), (127.0, None, None), (121.9, None, None), (120.4, None, None), (28.6, None, None), (14.5, None, None)] | 13 | 11 | 11 |
10.1039_d1ob01799c | CCc1cccc(-c2ccccc2)n1 | 14 | 14 | [0.14940243 0.11953126 0.30101414 0.18164064] | [0.1474693 0.19550782 0.84781045 0.26464846] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 7.0 Hz, 2H), 7.68-7.65 (m, 1H), 7.53 (d, J = 7.7 Hz, 1H), 7.48-7.45 (m, 2H), 7.42-7.40 (m, 1H), 7.11 (d, J = 7.5 Hz, 1H), 2.91 (q, J = 7.6 Hz, 2H), 1.37 (t, J = 7.6 Hz, 3H) | null | [('d', ['7.0Hz'], '2H', 8.0, 8.0), ('m', [], '1H', 7.68, 7.65), ('d', ['7.7Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.48, 7.45), ('m', [], '1H', 7.42, 7.4), ('d', ['7.5Hz'], '1H', 7.11, 7.11), ('q', ['7.6Hz'], '2H', 2.91, 2.91), ('t', ['7.6Hz'], '3H', 1.37, 1.37)] | 13 | 8 | 13 |
10.1039_d1ob01799c | CCc1cccc(-c2ccccc2)n1 | 14 | 14 | [0.14940243 0.11953126 0.30101414 0.18164064] | [0.1474693 0.19550782 0.84781045 0.26464846] | 13C NMR | 100 MHz | CDCl3 | 163.4, 156.8, 139.8, 137.0, 128.7, 128.7, 127.0, 120.4, 117.8, 31.5, 13.9 | null | [(163.4, None, None), (156.8, None, None), (139.8, None, None), (137.0, None, None), (128.7, None, None), (128.7, None, None), (127.0, None, None), (120.4, None, None), (117.8, None, None), (31.5, None, None), (13.9, None, None)] | 13 | 11 | 11 |
10.1039_d1ob01799c | CCc1cc(CC)c2ccccc2n1 | 14 | 14 | [0.14995474 0.41328126 0.27781671 0.48046879] | [0.14802163 0.49218754 0.84836274 0.56093751] | 1H NMR | 400 MHz | CDCl3 | 8.05 (d, J = 8.4 Hz, 1H), 7.98 (d, J = 8.4 Hz, 1H), 7.68-7.62 (m, 1H), 7.51-7.46 (m, 1H), 7.16 (s, 1H), 3.08 (q, J = 7.5 Hz, 2H), 2.97 (q, J = 7.6 Hz, 2H), 1.41-1.36 (m, 6H) | null | [('d', ['8.4Hz'], '1H', 8.05, 8.05), ('d', ['8.4Hz'], '1H', 7.98, 7.98), ('m', [], '1H', 7.68, 7.62), ('m', [], '1H', 7.51, 7.46), ('s', [], '1H', 7.16, 7.16), ('q', ['7.5Hz'], '2H', 3.08, 3.08), ('q', ['7.6Hz'], '2H', 2.97, 2.97), ('m', [], '6H', 1.41, 1.36)] | 15 | 9 | 15 |
10.1039_d1ob01799c | CCc1cc(CC)c2ccccc2n1 | 14 | 14 | [0.14995474 0.41328126 0.27781671 0.48046879] | [0.14802163 0.49218754 0.84836274 0.56093751] | 13C NMR | 100 MHz | CDCl3 | 163.9, 150.1, 147.8, 129.4, 128.9, 126.0, 125.4, 123.2, 119.5, 32.4, 25.1, 14.2, 14.1 | null | [(163.9, None, None), (150.1, None, None), (147.8, None, None), (129.4, None, None), (128.9, None, None), (126.0, None, None), (125.4, None, None), (123.2, None, None), (119.5, None, None), (32.4, None, None), (25.1, None, None), (14.2, None, None), (14.1, None, None)] | 13 | 13 | 13 |
10.1039_c9cc02603g | C=Cc1ccccc1 | 6 | 6 | [0.11626839 0.17421877 0.19816178 0.21289064] | [0.11525736 0.23789065 0.88465084 0.33164065] | 1H NMR | 200 MHz | CDCl3 | 7.55-7.24 (m, 5 H), 6.79 (dd, J = 10.9, 17.6 Hz, 1 H), 5.82 (dd, J = 0.8, 17.6 Hz, 1 H), 5.31 (dd, J = 0.8, 10.9 Hz, 1 H) | null | [('m', [], '5H', 7.55, 7.24), ('dd', ['10.9Hz', '17.6Hz'], '1H', 6.79, 6.79), ('dd', ['0.8Hz', '17.6Hz'], '1H', 5.82, 5.82), ('dd', ['0.8Hz', '10.9Hz'], '1H', 5.31, 5.31)] | 8 | 5 | 8 |
10.1039_c9cc02603g | C=Cc1ccccc1 | 6 | 6 | [0.11626839 0.17421877 0.19816178 0.21289064] | [0.11525736 0.23789065 0.88465084 0.33164065] | 13C NMR | 50 MHz | CDCl3 | 137.5, 136.9, 128.5, 127.7, 126.2, 113.7 | null | [(137.5, None, None), (136.9, None, None), (128.5, None, None), (127.7, None, None), (126.2, None, None), (113.7, None, None)] | 8 | 6 | 6 |
10.1039_c9cc02603g | C=Cc1ccc(OC)cc1 | 6 | 6 | [0.11803769 0.6164063 0.25098806 0.66015625] | [0.11525736 0.68437503 0.8826287 0.77812503] | 1H NMR | 200 MHz | CDCl3 | 7.52-7.30 (m, 2 H), 7.01-6.84 (m, 2 H), 6.73 (dd, J = 10.9, 17.6 Hz, 1 H), 5.67 (dd, J = 0.9, 17.6 Hz, 1 H), 5.19 (dd, J = 0.9, 10.9 Hz, 1 H), 3.85 (s, 3 H) | null | [('m', [], '2H', 7.52, 7.3), ('m', [], '2H', 7.01, 6.84), ('dd', ['10.9Hz', '17.6Hz'], '1H', 6.73, 6.73), ('dd', ['0.9Hz', '17.6Hz'], '1H', 5.67, 5.67), ('dd', ['0.9Hz', '10.9Hz'], '1H', 5.19, 5.19), ('s', [], '3H', 3.85, 3.85)] | 10 | 5 | 10 |
10.1039_c9cc02603g | C=Cc1ccc(OC)cc1 | 6 | 6 | [0.11803769 0.6164063 0.25098806 0.66015625] | [0.11525736 0.68437503 0.8826287 0.77812503] | 13C NMR | 50 MHz | CDCl3 | 159.3, 136.2, 130.4, 127.3, 113.8, 111.5, 55.2 | null | [(159.3, None, None), (136.2, None, None), (130.4, None, None), (127.3, None, None), (113.8, None, None), (111.5, None, None), (55.2, None, None)] | 9 | 7 | 7 |
10.1039_c9cc02603g | C=Cc1ccc(-c2ccccc2)cc1 | 7 | 7 | [0.11626839 0.24765627 0.26084561 0.31289064] | [0.11525736 0.33828127 0.88465084 0.43242191] | 1H NMR | 200 MHz | CDCl3 | 7.84-7.30 (m, 9 H), 6.78 (dd, J = 10.9, 17.6 Hz, 1 H), 5.81 (dd, J = 0.8, 17.6 Hz, 1 H), 5.29 (d, J = 10.9 Hz, 1 H) | null | [('m', [], '9H', 7.84, 7.3), ('dd', ['10.9Hz', '17.6Hz'], '1H', 6.78, 6.78), ('dd', ['0.8Hz', '17.6Hz'], '1H', 5.81, 5.81), ('d', ['10.9Hz'], '1H', 5.29, 5.29)] | 12 | 7 | 12 |
10.1039_c9cc02603g | C=Cc1ccc(-c2ccccc2)cc1 | 7 | 7 | [0.11626839 0.24765627 0.26084561 0.31289064] | [0.11525736 0.33828127 0.88465084 0.43242191] | 13C NMR | 50 MHz | CDCl3 | 140.7, 140.6, 136.6, 136.4, 128.8, 127.3, 127.2, 126.9, 126.6, 113.9 | null | [(140.7, None, None), (140.6, None, None), (136.6, None, None), (136.4, None, None), (128.8, None, None), (127.3, None, None), (127.2, None, None), (126.9, None, None), (126.6, None, None), (113.9, None, None)] | 14 | 10 | 10 |
10.1039_c9cc02603g | CC(C)(C)c1ccc(C=C)cc1 | 7 | 7 | [0.11955423 0.49375002 0.24214155 0.53671877] | [0.11525736 0.56250004 0.88363977 0.65625 ] | 1H NMR | 200 MHz | CDCl3 | 7.55-7.59 (m, 4 H), 6.86-7.01 (m, 1 H), 5.93 (dd, J = 1.0, 17.6 Hz, 1 H), 5.41 (dd, J = 1.0, 10.9 Hz, 1 H), 1.53 (s, 9 H) | null | [('m', [], '4H', 7.59, 7.55), ('m', [], '1H', 7.01, 6.86), ('dd', ['1.0Hz', '17.6Hz'], '1H', 5.93, 5.93), ('dd', ['1.0Hz', '10.9Hz'], '1H', 5.41, 5.41), ('s', [], '9H', 1.53, 1.53)] | 16 | 5 | 16 |
10.1039_c9cc02603g | CC(C)(C)c1ccc(C=C)cc1 | 7 | 7 | [0.11955423 0.49375002 0.24214155 0.53671877] | [0.11525736 0.56250004 0.88363977 0.65625 ] | 13C NMR | 50 MHz | CDCl3 | 150.6, 136.7, 134.8, 126.0, 125.3, 112.7, 34.4, 31.2 | null | [(150.6, None, None), (136.7, None, None), (134.8, None, None), (126.0, None, None), (125.3, None, None), (112.7, None, None), (34.4, None, None), (31.2, None, None)] | 12 | 8 | 8 |
10.1039_c9cc02603g | C=Cc1ccc(F)cc1 | 7 | 7 | [0.11829045 0.71640631 0.22444853 0.75859378] | [0.11475184 0.78437505 0.88363977 0.90156255] | 1H NMR | 200 MHz | CDCl3 | 7.56-7.34 (m, 2 H), 7.19-6.93 (m, 2 H), 6.72 (dd, J = 10.9, 17.6 Hz, 1 H), 5.70 (d, J = 17.6 Hz, 1 H), 5.26 (d, J = 10.9 Hz, 1 H) | null | [('m', [], '2H', 7.56, 7.34), ('m', [], '2H', 7.19, 6.93), ('dd', ['10.9Hz', '17.6Hz'], '1H', 6.72, 6.72), ('d', ['17.6Hz'], '1H', 5.7, 5.7), ('d', ['10.9Hz'], '1H', 5.26, 5.26)] | 7 | 4 | 7 |
10.1039_c9cc02603g | C=Cc1ccc(Br)cc1 | 8 | 8 | [0.11829045 0.13066407 0.23506436 0.17441407] | [0.11525736 0.19960939 0.88465084 0.29375001] | 1H NMR | 200 MHz | CDCl3 | 7.61-7.33 (m, 2 H), 7.32-7.13 (m, 2 H), 6.64 (dd, J = 10.9, 17.6 Hz, 1 H), 5.73 (dd, J = 0.7, 17.6 Hz, 1 H), 5.34-5.16 (m, 1 H) | null | [('m', [], '2H', 7.61, 7.33), ('m', [], '2H', 7.32, 7.13), ('dd', ['10.9Hz', '17.6Hz'], '1H', 6.64, 6.64), ('dd', ['0.7Hz', '17.6Hz'], '1H', 5.73, 5.73), ('m', [], '1H', 5.34, 5.16)] | 7 | 4 | 7 |
10.1039_c9cc02603g | C=Cc1ccc(Br)cc1 | 8 | 8 | [0.11829045 0.13066407 0.23506436 0.17441407] | [0.11525736 0.19960939 0.88465084 0.29375001] | 13C NMR | 50 MHz | CDCl3 | 136.4, 135.7, 131.6, 127.7, 121.5, 114.5 | null | [(136.4, None, None), (135.7, None, None), (131.6, None, None), (127.7, None, None), (121.5, None, None), (114.5, None, None)] | 8 | 6 | 6 |
10.1039_c9cc02603g | C=Cc1cccc(Cl)c1 | 8 | 8 | [0.11829045 0.35566407 0.23253679 0.39785158] | [0.11525736 0.42265628 0.88363977 0.51796877] | 1H NMR | 200 MHz | CDCl3 | 7.38 (s, 1 H), 7.33-7.13 (m, 3 H), 6.65 (dd, J = 10.9, 17.6 Hz, 1 H), 5.75 (d, J = 17.6 Hz, 1 H), 5.29 (d, J = 10.9 Hz, 1 H) | null | [('s', [], '1H', 7.38, 7.38), ('m', [], '3H', 7.33, 7.13), ('dd', ['10.9Hz', '17.6Hz'], '1H', 6.65, 6.65), ('d', ['17.6Hz'], '1H', 5.75, 5.75), ('d', ['10.9Hz'], '1H', 5.29, 5.29)] | 7 | 6 | 7 |
10.1039_c9cc02603g | C=Cc1cccc(N)c1 | 8 | 8 | [0.11829045 0.5773438 0.24568017 0.6195313 ] | [0.11525736 0.64531253 0.8826287 0.73906253] | 1H NMR | 200 MHz | CDCl3 | 7.17 (t, J = 7.7 Hz, 1 H), 6.88 (d, J = 7.7 Hz, 1 H), 6.83-6.43 (m, 3 H), 5.76 (d, J = 17.6 Hz, 1 H), 5.27 (d, J = 10.9 Hz, 1 H), 3.61 (s, 2 H) | null | [('t', ['7.7Hz'], '1H', 7.17, 7.17), ('d', ['7.7Hz'], '1H', 6.88, 6.88), ('m', [], '3H', 6.83, 6.43), ('d', ['17.6Hz'], '1H', 5.76, 5.76), ('d', ['10.9Hz'], '1H', 5.27, 5.27), ('s', [], '2H', 3.61, 3.61)] | 9 | 7 | 9 |
10.1039_c9cc02603g | O(c1ccccc1C=C)C | 8 | 9 | [0.11626839 0.79921877 0.19892004 0.86015628] | [0.11525736 0.0928711 0.88465084 0.18740236] | 1H NMR | 200 MHz | CDCl3 | 7.47 (dd, J = 1.6, 7.6 Hz, 1 H), 7.30-7.16 (m, 1 H), 7.14-6.71 (m, 3 H), 5.73 (dd, J = 1.6, 17.7 Hz, 1 H), 5.26 (dd, J = 1.6, 11.2 Hz, 1 H), 3.82 (s, 3 H) | null | [('dd', ['1.6Hz', '7.6Hz'], '1H', 7.47, 7.47), ('m', [], '1H', 7.3, 7.16), ('m', [], '3H', 7.14, 6.71), ('dd', ['1.6Hz', '17.7Hz'], '1H', 5.73, 5.73), ('dd', ['1.6Hz', '11.2Hz'], '1H', 5.26, 5.26), ('s', [], '3H', 3.82, 3.82)] | 10 | 7 | 10 |
10.1039_c9cc02603g | O(c1ccccc1C=C)C | 8 | 9 | [0.11626839 0.79921877 0.19892004 0.86015628] | [0.11525736 0.0928711 0.88465084 0.18740236] | 13C NMR | 50 MHz | CDCl3 | 156.6, 131.6, 128.8, 126.6, 126.4, 120.5, 114.4, 110.7, 55.3 | null | [(156.6, None, None), (131.6, None, None), (128.8, None, None), (126.6, None, None), (126.4, None, None), (120.5, None, None), (114.4, None, None), (110.7, None, None), (55.3, None, None)] | 9 | 9 | 9 |
10.1039_c9cc02603g | Cc1ccccc1C=C | 9 | 9 | [0.11639477 0.24765627 0.19879367 0.30859377] | [0.11525736 0.33476566 0.88363977 0.42890626] | 1H NMR | 200 MHz | CDCl3 | 7.49 (br. s., 1 H), 7.24-7.10 (m, 3 H), 7.05-6.85 (m, 1 H), 5.65 (dd, J = 1.4, 17.4 Hz, 1 H), 5.30 (dd, J = 1.4, 11.0 Hz, 1 H), 2.37 (s, 3 H) | null | [('brs', [], '1H', 7.49, 7.49), ('m', [], '3H', 7.24, 7.1), ('m', [], '1H', 7.05, 6.85), ('dd', ['1.4Hz', '17.4Hz'], '1H', 5.65, 5.65), ('dd', ['1.4Hz', '11.0Hz'], '1H', 5.3, 5.3), ('s', [], '3H', 2.37, 2.37)] | 10 | 7 | 10 |
10.1039_c9cc02603g | C=Cc1cccc2ccccc12 | 9 | 9 | [0.11652115 0.48906253 0.20397519 0.55468754] | [0.11576287 0.58046877 0.88313423 0.67421877] | 1H NMR | 200 MHz | CDCl3 | 8.36-8.08 (m, 1 H), 8.08-7.79 (m, 2 H), 7.79-7.36 (m, 5 H), 5.86 (dd, J = 1.5, 17.3 Hz, 1 H), 5.54 (dd, J = 1.5, 10.9 Hz, 1 H) | null | [('m', [], '1H', 8.36, 8.08), ('m', [], '2H', 8.08, 7.79), ('m', [], '5H', 7.79, 7.36), ('dd', ['1.5Hz', '17.3Hz'], '1H', 5.86, 5.86), ('dd', ['1.5Hz', '10.9Hz'], '1H', 5.54, 5.54)] | 10 | 9 | 10 |
10.1039_c9cc02603g | C=Cc1cccc2ccccc12 | 9 | 9 | [0.11652115 0.48906253 0.20397519 0.55468754] | [0.11576287 0.58046877 0.88313423 0.67421877] | 13C NMR | 50 MHz | CDCl3 | 135.6, 134.3, 133.5, 131.1, 128.5, 128.1, 126.0, 125.7, 125.6, 123.7, 123.6, 117.1 | null | [(135.6, None, None), (134.3, None, None), (133.5, None, None), (131.1, None, None), (128.5, None, None), (128.1, None, None), (126.0, None, None), (125.7, None, None), (125.6, None, None), (123.7, None, None), (123.6, None, None), (117.1, None, None)] | 12 | 12 | 12 |
10.1039_c9cc02603g | C=Cc1ccc2ccccc2c1 | 9 | 9 | [0.11652115 0.73476564 0.24037225 0.77382814] | [0.11449909 0.80000005 0.88465084 0.86875006] | 1H NMR | 200 MHz | CDCl3 | 7.97-7.74 (m, 4 H), 7.74-7.62 (m, 1 H), 7.56-7.40 (m, 2 H), 6.92 (dd, J = 10.9, 17.6 Hz, 1 H), 5.90 (dd, J = 0.8, 17.6 Hz, 1 H), 5.37 (dd, J = 0.6, 10.9 Hz, 1 H) | null | [('m', [], '4H', 7.97, 7.74), ('m', [], '1H', 7.74, 7.62), ('m', [], '2H', 7.56, 7.4), ('dd', ['10.9Hz', '17.6Hz'], '1H', 6.92, 6.92), ('dd', ['0.8Hz', '17.6Hz'], '1H', 5.9, 5.9), ('dd', ['0.6Hz', '10.9Hz'], '1H', 5.37, 5.37)] | 10 | 9 | 10 |
10.1039_c9cc02603g | C=Cc1ccc2ccccc2c1 | 9 | 9 | [0.11652115 0.73476564 0.24037225 0.77382814] | [0.11449909 0.80000005 0.88465084 0.86875006] | 13C NMR | 50 MHz | CDCl3 | 136.9, 135.0, 133.1, 128.1, 128.0, 127.6, 126.3, 126.2, 125.9, 123.2, 114.1 | null | [(136.9, None, None), (135.0, None, None), (133.1, None, None), (128.1, None, None), (128.0, None, None), (127.6, None, None), (126.3, None, None), (126.2, None, None), (125.9, None, None), (123.2, None, None), (114.1, None, None)] | 12 | 12 | 11 |
10.1039_c9cc02603g | C=Cc1ccc(OC)c(OC)c1 | 10 | 10 | [0.11778494 0.19746095 0.24871325 0.24433595] | [0.11551012 0.27050783 0.88363977 0.38964848] | 1H NMR | 500 MHz | CDCl3 | 7.01-6.92 (m, 2 H), 6.83 (d, J = 8.0 Hz, 1 H), 6.66 (dd, J = 10.7, 17.5 Hz, 1 H), 5.62 (d, J = 17.5 Hz, 1 H), 5.16 (d, J = 10.7 Hz, 1 H), 3.92 (s, 3 H), 3.89 (s, 3 H) | null | [('m', [], '2H', 7.01, 6.92), ('d', ['8.0Hz'], '1H', 6.83, 6.83), ('dd', ['10.7Hz', '17.5Hz'], '1H', 6.66, 6.66), ('d', ['17.5Hz'], '1H', 5.62, 5.62), ('d', ['10.7Hz'], '1H', 5.16, 5.16), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.89, 3.89)] | 12 | 7 | 12 |
10.1039_c9cc02603g | C=Cc1ccc(OC)c(OC)c1 | 10 | 10 | [0.11778494 0.19746095 0.24871325 0.24433595] | [0.11551012 0.27050783 0.88363977 0.38964848] | 13C NMR | 126 MHz | CDCl3 | 149.0, 149.0, 136.5, 130.7, 119.4, 111.8, 111.0, 108.5, 55.9, 55.8 | null | [(149.0, None, None), (149.0, None, None), (136.5, None, None), (130.7, None, None), (119.4, None, None), (111.8, None, None), (111.0, None, None), (108.5, None, None), (55.9, None, None), (55.8, None, None)] | 10 | 10 | 10 |
10.1039_c9cc02603g | C=Cc1ccc(OCc2ccccc2)c(OC)c1 | 10 | 10 | [0.1167739 0.45156252 0.3022978 0.52031253] | [0.11525736 0.54687504 0.88363977 0.71875008] | 1H NMR | 500 MHz | CDCl3 | 7.45 (d, J = 7.6 Hz, 2 H), 7.37 (t, J = 7.4 Hz, 2 H), 7.32 (d, J = 7.2 Hz, 1 H), 7.00 (d, J = 1.9 Hz, 1 H), 6.89 (dd, J = 1.9, 8.0 Hz, 1 H), 6.84 (d, J = 8.0 Hz, 1 H), 6.65 (dd, J = 10.7, 17.5 Hz, 1 H), 5.62 (d, J = 17.5 Hz, 1 H), 5.21-5.10 (m, 3 H), 3.93 (s, 3 H) | null | [('d', ['7.6Hz'], '2H', 7.45, 7.45), ('t', ['7.4Hz'], '2H', 7.37, 7.37), ('d', ['7.2Hz'], '1H', 7.32, 7.32), ('d', ['1.9Hz'], '1H', 7.0, 7.0), ('dd', ['1.9Hz', '8.0Hz'], '1H', 6.89, 6.89), ('d', ['8.0Hz'], '1H', 6.84, 6.84), ('dd', ['10.7Hz', '17.5Hz'], '1H', 6.65, 6.65), ('d', ['17.5Hz'], '1H', 5.62, 5.62), ('m', [], ... | 16 | 10 | 16 |
10.1039_c9cc02603g | C=Cc1ccc(OCc2ccccc2)c(OC)c1 | 10 | 10 | [0.1167739 0.45156252 0.3022978 0.52031253] | [0.11525736 0.54687504 0.88363977 0.71875008] | 13C NMR | 126 MHz | CDCl3 | 149.7, 148.1, 137.1, 136.5, 131.2, 128.5, 127.8, 127.2, 119.3, 113.9, 112.0, 109.2, 77.3, 76.7, 71.0, 56.0 | null | [(149.7, None, None), (148.1, None, None), (137.1, None, None), (136.5, None, None), (131.2, None, None), (128.5, None, None), (127.8, None, None), (127.2, None, None), (119.3, None, None), (113.9, None, None), (112.0, None, None), (109.2, None, None), (77.3, None, None), (76.7, None, None), (71.0, None, None), (56.0, ... | 16 | 14 | 16 |
10.1039_c9cc02603g | C(=C/c1ccccc1)\c1ccccc1 | 10 | 11 | [0.11652115 0.76718756 0.26135112 0.83125005] | [0.11500461 0.0928711 0.88363977 0.16103516] | 1H NMR | 400 MHz | CDCl3 | 7.56-7.54 (m, 4H), 7.41-7.38 (m, 4H), 7.32-7.28 (m, 2H), 7.15 (s, 2H) | null | [('m', [], '4H', 7.56, 7.54), ('m', [], '4H', 7.41, 7.38), ('m', [], '2H', 7.32, 7.28), ('s', [], '2H', 7.15, 7.15)] | 12 | 4 | 12 |
10.1039_c9cc02603g | C(=C/c1ccccc1)\c1ccccc1 | 10 | 11 | [0.11652115 0.76718756 0.26135112 0.83125005] | [0.11500461 0.0928711 0.88363977 0.16103516] | 13C NMR | 101 MHz | CDCl3 | 137.3, 128.65 127.5, 126.5 | null | [(137.3, None, None), (128.65, None, None), (127.5, None, None), (126.5, None, None)] | 14 | 5 | 4 |
10.1039_c9cc02603g | Cc1ccc(/C=C/c2ccccc2)cc1 | 11 | 11 | [0.11652115 0.19648438 0.300023 0.26445314] | [0.11525736 0.27890627 0.88465084 0.37265627] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.45 (m, 2 H), 7.45-7.25 (m, 4 H), 7.25-7.17 (m, 2 H), 7.17-6.99 (m, 3 H), 2.32 (s, 3 H) | null | [('m', [], '2H', 7.58, 7.45), ('m', [], '4H', 7.45, 7.25), ('m', [], '2H', 7.25, 7.17), ('m', [], '3H', 7.17, 6.99), ('s', [], '3H', 2.32, 2.32)] | 14 | 8 | 14 |
10.1039_c9cc02603g | Cc1ccc(/C=C/c2ccccc2)cc1 | 11 | 11 | [0.11652115 0.19648438 0.300023 0.26445314] | [0.11525736 0.27890627 0.88465084 0.37265627] | 13C NMR | 101 MHz | CDCl3 | 137.5, 134.5, 129.4, 128.7, 128.6, 127.7, 127.4, 126.4, 126.4, 21.2 | null | [(137.5, None, None), (134.5, None, None), (129.4, None, None), (128.7, None, None), (128.6, None, None), (127.7, None, None), (127.4, None, None), (126.4, None, None), (126.4, None, None), (21.2, None, None)] | 15 | 11 | 10 |
10.1039_c9cc02603g | O(c1ccc(/C=C/c2ccccc2)cc1)C | 11 | 11 | [0.11652115 0.40859377 0.31266087 0.47734378] | [0.11525736 0.4917969 0.88363977 0.5855469 ] | 1H NMR | 200 MHz | CDCl3 | 7.52-7.23 (m, 7H), 7.12-7.00 (dd, J = 7.4, 4.8 Hz, 2H), 6.90 (m, 2H), 3.83 (s, 3H) | null | [('m', [], '7H', 7.52, 7.23), ('dd', ['7.4Hz', '4.8Hz'], '2H', 7.12, 7.0), ('m', [], '2H', 6.9, 6.9), ('s', [], '3H', 3.83, 3.83)] | 14 | 8 | 14 |
10.1039_c9cc02603g | O(c1ccc(/C=C/c2ccccc2)cc1)C | 11 | 11 | [0.11652115 0.40859377 0.31266087 0.47734378] | [0.11525736 0.4917969 0.88363977 0.5855469 ] | 13C NMR | 50 MHz | CDCl3 | 159.3, 137.6, 130.1, 128.6, 128.2, 127.7, 127.2, 126.6, 126.2, 114.1, 55.3 | null | [(159.3, None, None), (137.6, None, None), (130.1, None, None), (128.6, None, None), (128.2, None, None), (127.7, None, None), (127.2, None, None), (126.6, None, None), (126.2, None, None), (114.1, None, None), (55.3, None, None)] | 15 | 11 | 11 |
10.1039_c9cc02603g | Fc1ccc(/C=C/c2ccccc2)cc1 | 11 | 11 | [0.11652115 0.6351563 0.28915443 0.70546877] | [0.11525736 0.71875008 0.88465084 0.81250008] | 1H NMR | 200 MHz | CDCl3 | 7.52-7.44 (m, 4H), 7.39-7.35 (m, 1H), 7.33-7.29 (m, 2H), 7.09-7.00 (m, 4H) | null | [('m', [], '4H', 7.52, 7.44), ('m', [], '1H', 7.39, 7.35), ('m', [], '2H', 7.33, 7.29), ('m', [], '4H', 7.09, 7.0)] | 11 | 7 | 11 |
10.1039_c9cc02603g | Cc1ccccc1/C=C/c1ccccc1 | 12 | 12 | [0.11626839 0.30937501 0.26387869 0.37500004] | [0.11475184 0.38867191 0.8841453 0.48242191] | 1H NMR | 200 MHz | CDCl3 | 7.64-7.52 (m, 3H), 7.43-7.28 (m, 4H), 7.24-7.19 (m, 3H), 7.01 (d, J =16.1 Hz, 1H), 2.45 (s, 3H) | null | [('m', [], '3H', 7.64, 7.52), ('m', [], '4H', 7.43, 7.28), ('m', [], '3H', 7.24, 7.19), ('d', ['16.1Hz'], '1H', 7.01, 7.01), ('s', [], '3H', 2.45, 2.45)] | 14 | 10 | 14 |
10.1039_c9cc02603g | O(c1ccccc1/C=C/c1ccccc1)C | 12 | 12 | [0.11652115 0.53164064 0.26969212 0.59648441] | [0.11525736 0.62109379 0.88363977 0.7414063 ] | 1H NMR | 400 MHz | CDCl3 | 7.61 (dd, J = 1.5, 7.6 Hz, 1 H), 7.58-7.44 (m, 3 H), 7.36 (t, J = 7.6 Hz, 2 H), 7.29-7.22 (m, 2 H), 7.12 (d, J = 16.8 Hz, 1 H), 6.98 (t, J = 7.6 Hz, 1 H), 6.92 (d, J = 8.4 Hz, 1 H), 3.90 (s, 3 H) | null | [('dd', ['1.5Hz', '7.6Hz'], '1H', 7.61, 7.61), ('m', [], '3H', 7.58, 7.44), ('t', ['7.6Hz'], '2H', 7.36, 7.36), ('m', [], '2H', 7.29, 7.22), ('d', ['16.8Hz'], '1H', 7.12, 7.12), ('t', ['7.6Hz'], '1H', 6.98, 6.98), ('d', ['8.4Hz'], '1H', 6.92, 6.92), ('s', [], '3H', 3.9, 3.9)] | 14 | 10 | 14 |
10.1039_c9cc02603g | O(c1ccccc1/C=C/c1ccccc1)C | 12 | 12 | [0.11652115 0.53164064 0.26969212 0.59648441] | [0.11525736 0.62109379 0.88363977 0.7414063 ] | 13C NMR | 101 MHz | CDCl3 | 156.9, 137.9, 129.1, 128.6, 128.6, 127.3, 126.5, 126.4, 126.4, 123.5, 120.7, 110.9, 55.5 | null | [(156.9, None, None), (137.9, None, None), (129.1, None, None), (128.6, None, None), (128.6, None, None), (127.3, None, None), (126.5, None, None), (126.4, None, None), (126.4, None, None), (123.5, None, None), (120.7, None, None), (110.9, None, None), (55.5, None, None)] | 15 | 13 | 13 |
10.1039_c9cc02603g | Cc1cccc(/C=C/c2ccccc2)c1 | 12 | 13 | [0.11626839 0.80156253 0.29673715 0.86718758] | [0.11525736 0.09296876 0.88363977 0.18710938] | 1H NMR | 400 MHz | CDCl3 | 7.58 (d, J = 7.3 Hz, 2 H), 7.50-7.38 (m, 4 H), 7.38-7.28 (m, 2 H), 7.25-7.08 (m, 3 H), 2.45 (s, 3 H) | null | [('d', ['7.3Hz'], '2H', 7.58, 7.58), ('m', [], '4H', 7.5, 7.38), ('m', [], '2H', 7.38, 7.28), ('m', [], '3H', 7.25, 7.08), ('s', [], '3H', 2.45, 2.45)] | 14 | 10 | 14 |
10.1039_c9cc02603g | Cc1cccc(/C=C/c2ccccc2)c1 | 12 | 13 | [0.11626839 0.80156253 0.29673715 0.86718758] | [0.11525736 0.09296876 0.88363977 0.18710938] | 13C NMR | 101 MHz | CDCl3 | 138.2, 137.4, 137.2, 128.8, 128.6, 128.5, 128.4, 128.4, 127.5, 127.2, 126.5, 123.7, 77.3, 76.7, 21.4 | null | [(138.2, None, None), (137.4, None, None), (137.2, None, None), (128.8, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (128.4, None, None), (127.5, None, None), (127.2, None, None), (126.5, None, None), (123.7, None, None), (77.3, None, None), (76.7, None, None), (21.4, None, None)] | 15 | 13 | 15 |
10.1039_c9cc02603g | Clc1cccc(/C=C/c2ccccc2)c1 | 13 | 13 | [0.11652115 0.23554688 0.29016545 0.30390628] | [0.11424633 0.31953128 0.88465084 0.41328126] | 1H NMR | 200 MHz | CDCl3 | 7.53-7.49 (m, 3H), 7.40-7.20 (m, 6H), 7.12 (d, J =16.2 Hz, 1H), 7.01 (d, J = 16.4 Hz, 1H) | null | [('m', [], '3H', 7.53, 7.49), ('m', [], '6H', 7.4, 7.2), ('d', ['16.2Hz'], '1H', 7.12, 7.12), ('d', ['16.4Hz'], '1H', 7.01, 7.01)] | 11 | 9 | 11 |
10.1039_c9cc02603g | Clc1cccc(/C=C/c2ccccc2)c1 | 13 | 13 | [0.11652115 0.23554688 0.29016545 0.30390628] | [0.11424633 0.31953128 0.88465084 0.41328126] | 13C NMR | 50 MHz | CDCl3 | 139.2, 136.8, 134.6, 130.1, 129.8, 128.7, 128.0, 127.5, 127.2, 126.6, 126.3, 124.7 | null | [(139.2, None, None), (136.8, None, None), (134.6, None, None), (130.1, None, None), (129.8, None, None), (128.7, None, None), (128.0, None, None), (127.5, None, None), (127.2, None, None), (126.6, None, None), (126.3, None, None), (124.7, None, None)] | 14 | 12 | 12 |
10.1039_c9cc02603g | C(=C/c1cccc2ccccc12)\c1ccccc1 | 13 | 13 | [0.11626839 0.67031252 0.27803311 0.73906253] | [0.11576287 0.75937506 0.88313423 0.85312506] | 1H NMR | 200 MHz | CDCl3 | 8.15 (d, J = 8.0 Hz, 1H), 7.83-7.67 (m, 4H), 7.55-7.41 (m, 4H), 7.33 (t, J = 7.6 Hz, 2H), 7.28-7.22 (m, 1H), 7.18-7.01 (m, 2H) | null | [('d', ['8.0Hz'], '1H', 8.15, 8.15), ('m', [], '4H', 7.83, 7.67), ('m', [], '4H', 7.55, 7.41), ('t', ['7.6Hz'], '2H', 7.33, 7.33), ('m', [], '1H', 7.28, 7.22), ('m', [], '2H', 7.18, 7.01)] | 14 | 12 | 14 |
10.1039_c9cc02603g | C(=C/c1cccc2ccccc12)\c1ccccc1 | 13 | 13 | [0.11626839 0.67031252 0.27803311 0.73906253] | [0.11576287 0.75937506 0.88313423 0.85312506] | 13C NMR | 126 MHz | CDCl3 | 137.6, 135.0, 133.7, 131.8, 131.4, 129.0, 128.7, 128.6, 128.0, 127.8, 126.7, 126.1, 125.8, 125.7, 123.8, 123.6 | null | [(137.6, None, None), (135.0, None, None), (133.7, None, None), (131.8, None, None), (131.4, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (128.0, None, None), (127.8, None, None), (126.7, None, None), (126.1, None, None), (125.8, None, None), (125.7, None, None), (123.8, None, None), (123... | 18 | 16 | 16 |
10.1039_c9cc02603g | C(=C/c1ccc2ccccc2c1)\c1ccccc1 | 14 | 14 | [0.11626839 0.13085938 0.30179229 0.19609376] | [0.11525736 0.22070314 0.88363977 0.33867191] | 1H NMR | 400 MHz | CDCl3 | 7.92-7.78 (m, 4 H), 7.77-7.70 (m, 1 H), 7.57 (d, J = 7.6 Hz, 2 H), 7.46 (ddd, J = 1.5, 6.3, 8.2 Hz, 2 H), 7.39 (t, J = 7.6 Hz, 2 H), 7.33-7.24 (m, 3 H) | null | [('m', [], '4H', 7.92, 7.78), ('m', [], '1H', 7.77, 7.7), ('d', ['7.6Hz'], '2H', 7.57, 7.57), ('ddd', ['1.5Hz', '6.3Hz', '8.2Hz'], '2H', 7.46, 7.46), ('t', ['7.6Hz'], '2H', 7.39, 7.39), ('m', [], '3H', 7.33, 7.24)] | 14 | 12 | 14 |
10.1039_c9cc02603g | C(=C/c1ccc2ccccc2c1)\c1ccccc1 | 14 | 14 | [0.11626839 0.13085938 0.30179229 0.19609376] | [0.11525736 0.22070314 0.88363977 0.33867191] | 13C NMR | 101 MHz | CDCl3 | 137.3, 134.8, 133.7, 133.0, 129.0, 128.8, 128.7, 128.3, 128.0, 127.7, 126.6, 126.5, 126.3, 125.9, 123.5 | null | [(137.3, None, None), (134.8, None, None), (133.7, None, None), (133.0, None, None), (129.0, None, None), (128.8, None, None), (128.7, None, None), (128.3, None, None), (128.0, None, None), (127.7, None, None), (126.6, None, None), (126.5, None, None), (126.3, None, None), (125.9, None, None), (123.5, None, None)] | 18 | 16 | 15 |
10.1039_c9cc02603g | O(c1ccc(/C=C/c2ccccc2)cc1OC)C | 14 | 14 | [0.11652115 0.40234379 0.31190259 0.47187505] | [0.11626839 0.49726567 0.8826287 0.64257816] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 7.6 Hz, 2 H), 7.37 (t, J = 8.0 Hz, 2 H), 7.31-7.21 (m, 1 H), 7.13-7.05 (m, 3 H), 7.04-6.95 (m, 1 H), 6.88 (d, J = 8.4 Hz, 1 H), 3.97 (s, 3 H), 3.92 (s, 3 H) | null | [('d', ['7.6Hz'], '2H', 7.52, 7.52), ('t', ['8.0Hz'], '2H', 7.37, 7.37), ('m', [], '1H', 7.31, 7.21), ('m', [], '3H', 7.13, 7.05), ('m', [], '1H', 7.04, 6.95), ('d', ['8.4Hz'], '1H', 6.88, 6.88), ('s', [], '3H', 3.97, 3.97), ('s', [], '3H', 3.92, 3.92)] | 16 | 10 | 16 |
10.1039_c9cc02603g | O(c1ccc(/C=C/c2ccccc2)cc1OC)C | 14 | 14 | [0.11652115 0.40234379 0.31190259 0.47187505] | [0.11626839 0.49726567 0.8826287 0.64257816] | 13C NMR | 101 MHz | CDCl3 | 149.1, 148.9, 137.5, 130.4, 128.6, 128.4, 127.2, 126.8, 126.2, 119.8, 111.2, 108.7, 55.9, 55.8 | null | [(149.1, None, None), (148.9, None, None), (137.5, None, None), (130.4, None, None), (128.6, None, None), (128.4, None, None), (127.2, None, None), (126.8, None, None), (126.2, None, None), (119.8, None, None), (111.2, None, None), (108.7, None, None), (55.9, None, None), (55.8, None, None)] | 16 | 14 | 14 |
10.1039_c9cc02603g | O(c1c(OC)cc(/C=C/c2ccccc2)cc1OC)C | 15 | 15 | [0.11702666 0.19619142 0.3124081 0.28359377] | [0.11525736 0.30898439 0.88363977 0.4292969 ] | 1H NMR | 200 MHz | CDCl3 | 7.45-7.56 (m, 2 H), 7.24-7.42 (m, 3 H), 7.02 (s, 2 H), 6.74 (s, 2 H), 3.92 (s, 6 H), 3.87 (s, 3 H) | null | [('m', [], '2H', 7.56, 7.45), ('m', [], '3H', 7.42, 7.24), ('s', [], '2H', 7.02, 7.02), ('s', [], '2H', 6.74, 6.74), ('s', [], '6H', 3.92, 3.92), ('s', [], '3H', 3.87, 3.87)] | 18 | 8 | 18 |
10.1039_c9cc02603g | O(c1c(OC)cc(/C=C/c2ccccc2)cc1OC)C | 15 | 15 | [0.11702666 0.19619142 0.3124081 0.28359377] | [0.11525736 0.30898439 0.88363977 0.4292969 ] | 13C NMR | 50 MHz | CDCl3 | 153.4, 138.0, 137.2, 133.1, 128.7, 128.2, 127.6, 126.5, 103.6, 61.0, 56.2 | null | [(153.4, None, None), (138.0, None, None), (137.2, None, None), (133.1, None, None), (128.7, None, None), (128.2, None, None), (127.6, None, None), (126.5, None, None), (103.6, None, None), (61.0, None, None), (56.2, None, None)] | 17 | 12 | 11 |
10.1039_c9cc02603g | COCOc1cc(C=Cc2ccccc2)cc(OCOC)c1 | 15 | 15 | [0.11702666 0.4914063 0.35284927 0.60703127] | [0.11525736 0.6195313 0.8826287 0.7414063 ] | 1H NMR | 200 MHz | CDCl3 | 7.45-7.56 (m, 2 H), 7.24-7.40 (m, 3 H), 7.05 (d, J = 2.78 Hz, 2 H), 6.87 (d, J = 2.15 Hz, 2 H), 6.61-6.72 (m, 1 H), 5.19 (s, 4 H), 3.50 (s, 6 H) | null | [('m', [], '2H', 7.56, 7.45), ('m', [], '3H', 7.4, 7.24), ('d', ['2.78Hz'], '2H', 7.05, 7.05), ('d', ['2.15Hz'], '2H', 6.87, 6.87), ('m', [], '1H', 6.72, 6.61), ('s', [], '4H', 5.19, 5.19), ('s', [], '6H', 3.5, 3.5)] | 20 | 9 | 20 |
10.1039_c9cc02603g | COCOc1cc(C=Cc2ccccc2)cc(OCOC)c1 | 15 | 15 | [0.11702666 0.4914063 0.35284927 0.60703127] | [0.11525736 0.6195313 0.8826287 0.7414063 ] | 13C NMR | 50 MHz | CDCl3 | 158.6, 139.6, 137.1, 129.4, 128.7, 128.4, 127.8, 126.6, 107.9, 104.4, 94.5, 56.1 | null | [(158.6, None, None), (139.6, None, None), (137.1, None, None), (129.4, None, None), (128.7, None, None), (128.4, None, None), (127.8, None, None), (126.6, None, None), (107.9, None, None), (104.4, None, None), (94.5, None, None), (56.1, None, None)] | 18 | 12 | 12 |
10.1039_c9cc02603g | Cc1ccc(/C=C/c2ccc(C)cc2)cc1 | 15 | 16 | [0.11829045 0.80312502 0.33465075 0.87656256] | [0.11525736 0.09291993 0.88363977 0.16093751] | 1H NMR | 200 MHz | CDCl3 | 7.50 (d, J = 8.1 Hz, 4 H), 7.23 (s, 4 H), 7.13 (s, 2 H), 2.45 (s, 6 H) | null | [('d', ['8.1Hz'], '4H', 7.5, 7.5), ('s', [], '4H', 7.23, 7.23), ('s', [], '2H', 7.13, 7.13), ('s', [], '6H', 2.45, 2.45)] | 16 | 4 | 16 |
10.1039_c9cc02603g | Cc1ccc(/C=C/c2ccc(C)cc2)cc1 | 15 | 16 | [0.11829045 0.80312502 0.33465075 0.87656256] | [0.11525736 0.09291993 0.88363977 0.16093751] | 13C NMR | 50 MHz | CDCl3 | 137.2, 134.7, 129.3, 127.6, 126.3, 21.2 | null | [(137.2, None, None), (134.7, None, None), (129.3, None, None), (127.6, None, None), (126.3, None, None), (21.2, None, None)] | 16 | 6 | 6 |
10.1039_c9cc02603g | O(c1ccc(/C=C/c2ccc(OC)cc2)cc1)C | 16 | 16 | [0.11829045 0.22187501 0.35891547 0.29687502] | [0.11626839 0.32187502 0.8826287 0.38984376] | 1H NMR | 200 MHz | CDCl3 | 7.44 (d, J = 8.8 Hz, 4 H), 6.93 (d, J = 4.0 Hz, 4 H), 6.88 (s, 2 H), 3.84 (s, 6 H) | null | [('d', ['8.8Hz'], '4H', 7.44, 7.44), ('d', ['4.0Hz'], '4H', 6.93, 6.93), ('s', [], '2H', 6.88, 6.88), ('s', [], '6H', 3.84, 3.84)] | 16 | 4 | 16 |
10.1039_c9cc02603g | O(c1ccc(/C=C/c2ccc(OC)cc2)cc1)C | 16 | 16 | [0.11829045 0.22187501 0.35891547 0.29687502] | [0.11626839 0.32187502 0.8826287 0.38984376] | 13C NMR | 50 MHz | CDCl3 | 159.0, 130.5, 127.4, 126.2, 114.1, 55.3 | null | [(159.0, None, None), (130.5, None, None), (127.4, None, None), (126.2, None, None), (114.1, None, None), (55.3, None, None)] | 16 | 6 | 6 |
10.1039_c9cc02603g | C(=C/c1ccccn1)\c1ccccc1 | 16 | 16 | [0.11652115 0.45234376 0.26185663 0.51640628] | [0.11525736 0.54140627 0.88313423 0.63671879] | 1H NMR | 400 MHz | CDCl3 | 8.59-8.61 (m, 1 H), 7.61-7.68 (m, 2 H), 7.57-7.60 (m, 2 H), 7.36-7.39 (m, 3 H), 7.27-7.32 (m, 1 H), 7.13-7.19 (m, 2 H) | null | [('m', [], '1H', 8.61, 8.59), ('m', [], '2H', 7.68, 7.61), ('m', [], '2H', 7.6, 7.57), ('m', [], '3H', 7.39, 7.36), ('m', [], '1H', 7.32, 7.27), ('m', [], '2H', 7.19, 7.13)] | 11 | 9 | 11 |
10.1039_c9cc02603g | C(=C/c1ccccn1)\c1ccccc1 | 16 | 16 | [0.11652115 0.45234376 0.26185663 0.51640628] | [0.11525736 0.54140627 0.88313423 0.63671879] | 13C NMR | 101 MHz | CDCl3 | 155.7, 149.8, 136.7, 136.7, 132.8, 128.8, 128.4, 128.0, 127.2, 122.2, 122.2 | null | [(155.7, None, None), (149.8, None, None), (136.7, None, None), (136.7, None, None), (132.8, None, None), (128.8, None, None), (128.4, None, None), (128.0, None, None), (127.2, None, None), (122.2, None, None), (122.2, None, None)] | 13 | 11 | 11 |
10.1039_c9cc02603g | C(=C/c1ccco1)\c1ccccc1 | 16 | 16 | [0.11652115 0.69687506 0.25932905 0.75781258] | [0.11475184 0.78359377 0.8826287 0.87890633] | 1H NMR | 400MHz | CDCl3 | 7.51 (d, J = 7.3 Hz, 2 H), 7.50-7.34 (m, 3 H), 7.30 (d, J = 7.3 Hz, 1 H), 7.09 (d, J = 15.9 Hz, 1 H), 6.95 (d, J = 16.5 Hz, 1 H), 6.59-6.43 (m, 1 H), 6.40 (d, J = 3.1 Hz, 1 H) | null | [('d', ['7.3Hz'], '2H', 7.51, 7.51), ('m', [], '3H', 7.5, 7.34), ('d', ['7.3Hz'], '1H', 7.3, 7.3), ('d', ['15.9Hz'], '1H', 7.09, 7.09), ('d', ['16.5Hz'], '1H', 6.95, 6.95), ('m', [], '1H', 6.59, 6.43), ('d', ['3.1Hz'], '1H', 6.4, 6.4)] | 10 | 8 | 10 |
10.1039_c9cc02603g | C(=C/c1ccco1)\c1ccccc1 | 16 | 16 | [0.11652115 0.69687506 0.25932905 0.75781258] | [0.11475184 0.78359377 0.8826287 0.87890633] | 13C NMR | 101MHz | CDCl3 | 153.3, 142.1, 137.0, 128.7, 127.6, 127.1, 126.3, 116.5, 111.6, 108.5 | null | [(153.3, None, None), (142.1, None, None), (137.0, None, None), (128.7, None, None), (127.6, None, None), (127.1, None, None), (126.3, None, None), (116.5, None, None), (111.6, None, None), (108.5, None, None)] | 12 | 10 | 10 |
10.1039_c9cc02603g | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 17 | 17 | [0.11829045 0.63437502 0.33945315 0.70625005] | [0.11475184 0.73046883 0.88363977 0.82578131] | 1H NMR | 200 MHz | DMSO-d6 | 8.59 (s, 1 H), 8.25 (s, 2 H), 6.32 (d, J = 8.6 Hz, 2 H), 5.89-5.61 (m, 4 H), 5.33 (s, 2 H), 5.17-4.95 (m, 1 H) | null | [('s', [], '1H', 8.59, 8.59), ('s', [], '2H', 8.25, 8.25), ('d', ['8.6Hz'], '2H', 6.32, 6.32), ('m', [], '4H', 5.89, 5.61), ('s', [], '2H', 5.33, 5.33), ('m', [], '1H', 5.17, 4.95)] | 12 | 8 | 12 |
10.1039_c9cc02603g | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 17 | 17 | [0.11829045 0.63437502 0.33945315 0.70625005] | [0.11475184 0.73046883 0.88363977 0.82578131] | 13C NMR | 50 MHz | DMSO-d6 | 158.6, 157.3, 139.5, 128.3, 128.0, 125.8, 115.7, 104.5, 102.0 | null | [(158.6, None, None), (157.3, None, None), (139.5, None, None), (128.3, None, None), (128.0, None, None), (125.8, None, None), (115.7, None, None), (104.5, None, None), (102.0, None, None)] | 14 | 10 | 9 |
10.1002_anie.201302157 | O=[N+]([O-])c1cccc(-c2cccc([N+](=O)[O-])c2)c1 | 1 | 1 | [0.50564849 0.71250006 0.68045764 0.78593753] | [0.11598709 0.81562504 0.88260659 0.90937504] | 1H NMR | 500 MHz | CDCl3 | 8.50 (m, 2H, C-H), 8.30 (m, 2H, C-H), 7.97 (m, 2H, C-H), 7.71 (m, 2H, C-H) | null | [('m', [], '2H', 8.5, 8.5), ('m', [], '2H', 8.3, 8.3), ('m', [], '2H', 7.97, 7.97), ('m', [], '2H', 7.71, 7.71)] | 8 | 4 | 8 |
10.1002_anie.201302157 | Nc1cccc(-c2cccc(N)c2)c1 | 2 | 2 | [0.58435402 0.24921876 0.75557311 0.32109378] | [0.11543478 0.35273438 0.88150191 0.48867189] | 1H NMR | 500 MHz | CDCl3 | 7.26 (m, 2H, C-H), 7.03 (m, 2H, C-H), 6.90-6.87 (m, 2H, C-H), 6.68 (m, 2H, C-H), 3.75 (s, 4H, NH2) | null | [('m', [], '2H', 7.26, 7.26), ('m', [], '2H', 7.03, 7.03), ('m', [], '2H', 6.9, 6.87), ('m', [], '2H', 6.68, 6.68), ('s', [], '4H', 3.75, 3.75)] | 12 | 5 | 12 |
10.1002_anie.201302157 | CC(=O)/C=C(/C)Nc1cccc(-c2cccc(/N=C(C)/C=C(/C)O)c2)c1 | 2 | 2 | [0.63185352 0.66640626 0.82847927 0.75859378] | [0.11543478 0.78828129 0.88150191 0.92421876] | 1H NMR | 500 MHz | CDCl3 | 12.55 (s, 2H, NH), 7.40 (m, 4H, C-H), 7.29 (s, 2H, C-H), 7.10 (m, 2H, C-H), 5.22 (s, 2H, CH), 2.11 (s, 6H, CH3), 2.04 (s, 6H, CH3) | null | [('s', [], '2H', 12.55, 12.55), ('m', [], '4H', 7.4, 7.4), ('s', [], '2H', 7.29, 7.29), ('m', [], '2H', 7.1, 7.1), ('s', [], '2H', 5.22, 5.22), ('s', [], '6H', 2.11, 2.11), ('s', [], '6H', 2.04, 2.04)] | 24 | 16 | 24 |
10.1002_anie.201302157 | [Cl-].[NH3+]c1cccc(-c2cccc([NH3+])c2)c1 | 3 | 3 | [0.52691281 0.25039064 0.73679422 0.32851564] | [0.11598709 0.35234378 0.88260659 0.42656253] | 1H NMR | 500 MHz | CDCl3 | 10.28 (s, 6H, NH3), 7.67-7.52 (m, 6H, C-H), 7.44-7.34 (m, 2H, C-H) | none | [('s', [], '6H', 10.28, 10.28), ('m', [], '6H', 7.67, 7.52), ('m', [], '2H', 7.44, 7.34)] | 14 | 5 | 14 |
10.1002_anie.201302157 | CC1=CC(C)=Nc2cccc(c2)-c2cccc(c2)N=C(C)C=C(C)Nc2cccc(c2)-c2cccc(c2)N1 | 3 | 3 | [0.68377158 0.53671877 0.87929265 0.65390631] | [0.11543478 0.68437503 0.88039733 0.86093756] | 1H NMR | 500 MHz | CDCl3 | 13.48 (s, 2H, NH), 7.35 (m, 4H, C-H), 7.29 (m, 8H, C-H), 7.04-6.98 (m, 4H, C-H), 4.90 (s, 2H, CH), 2.14 (s, 12H, CH3) | null | [('s', [], '2H', 13.48, 13.48), ('m', [], '4H', 7.35, 7.35), ('m', [], '8H', 7.29, 7.29), ('m', [], '4H', 7.04, 6.98), ('s', [], '2H', 4.9, 4.9), ('s', [], '12H', 2.14, 2.14)] | 32 | 12 | 32 |
10.1021_acs.orglett.0c00056 | CCOC(=O)CC(=O)O[K] | 1 | 1 | [0.42086746 0.47851566 0.57551694 0.51992189] | [0.11488246 0.53515629 0.87874031 0.56640629] | 1H NMR | 300 MHz | CDCl3 | 4.08 (q, J = 7.24 Hz, 2H, C2HH), 3.19 (s, 2H, C4HH), 1.16 (t, J = 7.23 Hz, 3H, C1HHH) | null | [('q', ['7.24Hz'], '2H', 4.08, 4.08), ('s', [], '2H', 3.19, 3.19), ('t', ['7.23Hz'], '3H', 1.16, 1.16)] | 7 | 3 | 7 |
10.1021_acs.orglett.0c00056 | CCOC(=O)CC(=O)O[K] | 1 | 1 | [0.42086746 0.47851566 0.57551694 0.51992189] | [0.11488246 0.53515629 0.87874031 0.56640629] | 13C NMR | 75 MHz | CDCl3 | 174.1 (s, C5), 171.4 (s, C3), 60.0 (s, C2), 44.5 | null | [(174.1, 's', None), (171.4, 's', None), (60.0, 's', None), (44.5, None, None)] | 5 | 5 | 4 |
10.1002_ajoc.202200440 | C(#N)CCNC1C=CC=CC=1 | 0 | 0 | [0.1185432 0.44375002 0.26084561 0.50625002] | [0.23051473 0.44375002 0.8826287 0.54062502] | 1H NMR | 400 MHz | CDCl3 | 7.22 (t, J = 6.3 Hz, 2H), 6.79 (t, J = 5.9 Hz, 1H), 6.63 (d, J = 6.2 Hz, 2H), 3.98 (br s, 1H), 3.53 (t, J = 5.2 Hz, 2H), 2.64 (t, J = 5.2 Hz, 2H) | null | [('t', ['6.3Hz'], '2H', 7.22, 7.22), ('t', ['5.9Hz'], '1H', 6.79, 6.79), ('d', ['6.2Hz'], '2H', 6.63, 6.63), ('brs', [], '1H', 3.98, 3.98), ('t', ['5.2Hz'], '2H', 3.53, 3.53), ('t', ['5.2Hz'], '2H', 2.64, 2.64)] | 10 | 6 | 10 |
10.1002_ajoc.202200440 | [C-]#[N+]CCN(c1ccccc1)CC[N+]#[C-] | 0 | 0 | [0.1167739 0.58906255 0.25932905 0.65859377] | [0.27171418 0.58867191 0.8826287 0.6816407 ] | 1H NMR | 400 MHz | CDCl3 | 7.31 (t, J = 8.0 Hz, 2H), 6.88 (t, J = 7.4 Hz, 1H), 6.63 (d, J = 8.0 Hz, 2H), 3.78 (t, J = 6.6 Hz, 4H), 2.63 (t, J = 6.7 Hz, 4H) | null | [('t', ['8.0Hz'], '2H', 7.31, 7.31), ('t', ['7.4Hz'], '1H', 6.88, 6.88), ('d', ['8.0Hz'], '2H', 6.63, 6.63), ('t', ['6.6Hz'], '4H', 3.78, 3.78), ('t', ['6.7Hz'], '4H', 2.63, 2.63)] | 13 | 5 | 13 |
10.1002_ajoc.202200440 | [C-]#[N+]CCN(c1ccccc1)CC[N+]#[C-] | 0 | 0 | [0.1167739 0.58906255 0.25932905 0.65859377] | [0.27171418 0.58867191 0.8826287 0.6816407 ] | 13C NMR | 100 MHz | CDCl3 | 144.8, 130.1, 119.4, 118.2, 113.6, 48.1, 3 | null | [(144.8, None, None), (130.1, None, None), (119.4, None, None), (118.2, None, None), (113.6, None, None), (48.1, None, None), (3.0, None, None)] | 12 | 7 | 7 |
10.1002_ajoc.202200440 | COc1ccccc1NCCC#N | 1 | 1 | [0.11803769 0.81562505 0.27196692 0.86562502] | [0.28713236 0.81640633 0.88465084 0.89453133] | 1H NMR | 400 MHz | CDCl3 | 6.89 (t, J = 6.0 Hz, 1H), 6.81 (d, J = 6.1 Hz, 1H), 6.74 (t, J = 6.1 Hz, 1H), 7.58 (d, J = 6.2 Hz, 1H), 4.56 (br s, 1H), 3.86 (s, 3H), 3.55 (t, J = 5.3 Hz, 2H), 2.64 (t, J = 5.3 Hz, 2H) | null | [('t', ['6.0Hz'], '1H', 6.89, 6.89), ('d', ['6.1Hz'], '1H', 6.81, 6.81), ('t', ['6.1Hz'], '1H', 6.74, 6.74), ('d', ['6.2Hz'], '1H', 7.58, 7.58), ('brs', [], '1H', 4.56, 4.56), ('s', [], '3H', 3.86, 3.86), ('t', ['5.3Hz'], '2H', 3.55, 3.55), ('t', ['5.3Hz'], '2H', 2.64, 2.64)] | 12 | 8 | 12 |
10.1002_ajoc.202200440 | COc1ccccc1NCCC#N | 1 | 1 | [0.11803769 0.81562505 0.27196692 0.86562502] | [0.28713236 0.81640633 0.88465084 0.89453133] | 13C NMR | 100 MHz | CDCl3 | 147.2, 136.2, 121.3, 118.4, 117.9, 110.0, 109.8, 55.6, 39.7, 18.2 | null | [(147.2, None, None), (136.2, None, None), (121.3, None, None), (118.4, None, None), (117.9, None, None), (110.0, None, None), (109.8, None, None), (55.6, None, None), (39.7, None, None), (18.2, None, None)] | 10 | 10 | 10 |
10.1002_ajoc.202200440 | C(#N)CCNC1C(F)=CC=CC=1 | 2 | 2 | [0.11727941 0.15761719 0.27196692 0.20703127] | [0.28814341 0.15878908 0.8826287 0.23476564] | 1H NMR | 400 MHz | CDCl3 | 6.97-7.07 (m, 2H), 6.64-6.76 (m, 1H), 4.24 (br s, 1H), 3.57 (q, J = 6.7 Hz, 2H), 2.66 (t, J = 6.6 Hz, 2H) | null | [('m', [], '2H', 7.07, 6.97), ('m', [], '1H', 6.76, 6.64), ('brs', [], '1H', 4.24, 4.24), ('q', ['6.7Hz'], '2H', 3.57, 3.57), ('t', ['6.6Hz'], '2H', 2.66, 2.66)] | 9 | 7 | 8 |
10.1002_ajoc.202200440 | C(#N)CCNC1C(F)=CC=CC=1 | 2 | 2 | [0.11727941 0.15761719 0.27196692 0.20703127] | [0.28814341 0.15878908 0.8826287 0.23476564] | 13C NMR | 100 MHz | CDCl3 | 151.8 (d, JC-F = 237.6 Hz), 134.8 (d, JC-F = 11.4 Hz), 124.8 (d, JC-F = 3.3 Hz), 118.3 (d, JC-F = 6.9 Hz), 118.0, 115.2 (d, JC-F = 18.4 Hz), 112.1 (d, JC-F = 3.0 Hz), 39.7, 18.4 | null | [(151.8, 'd', 237.6), (134.8, 'd', 11.4), (124.8, 'd', 3.3), (118.3, 'd', 6.9), (118.0, None, None), (115.2, 'd', 18.4), (112.1, 'd', 3.0), (39.7, None, None), (18.4, None, None)] | 9 | 9 | 9 |
10.1002_ajoc.202200440 | N#CCCNc1cccc(Cl)c1 | 2 | 2 | [0.12359835 0.3667969 0.3106388 0.41210941] | [0.32504597 0.36406253 0.88212326 0.44140629] | 1H NMR | 400 MHz | CDCl3 | 7.10 (t, J = 8.0 Hz, 1H), 6.72 (d, J = 7.9 Hz, 1H), 6.58 (s, 1H), 6.48 (dd, J = 8.2 Hz, 1.5 Hz, 1H), 3.96 (br s, 1H), 3.46 (t, J = 6.5 Hz, 2H), 2.61 (t, J = 6.4 Hz, 2H) | null | [('t', ['8.0Hz'], '1H', 7.1, 7.1), ('d', ['7.9Hz'], '1H', 6.72, 6.72), ('s', [], '1H', 6.58, 6.58), ('dd', ['8.2Hz', '1.5Hz'], '1H', 6.48, 6.48), ('brs', [], '1H', 3.96, 3.96), ('t', ['6.5Hz'], '2H', 3.46, 3.46), ('t', ['6.4Hz'], '2H', 2.61, 2.61)] | 9 | 7 | 9 |
10.1002_ajoc.202200440 | C(CCN(CCC#N)c1cc(C)cc(C)c1)#N | 2 | 2 | [0.11829045 0.69765627 0.27879137 0.78203128] | [0.29623164 0.69531258 0.8826287 0.79140627] | 1H NMR | 400 MHz | CDCl3 | 6.54 (s, 1H), 6.33 (s, 2H), 3.75 (t, J = 6.4 Hz, 4H), 2.62 (t, J = 6.4 Hz, 4H), 2.30 (s, 6H) | null | [('s', [], '1H', 6.54, 6.54), ('s', [], '2H', 6.33, 6.33), ('t', ['6.4Hz'], '4H', 3.75, 3.75), ('t', ['6.4Hz'], '4H', 2.62, 2.62), ('s', [], '6H', 2.3, 2.3)] | 17 | 5 | 17 |
10.1002_ajoc.202200440 | C(CCN(CCC#N)c1cc(C)cc(C)c1)#N | 2 | 2 | [0.11829045 0.69765627 0.27879137 0.78203128] | [0.29623164 0.69531258 0.8826287 0.79140627] | 13C NMR | 100 MHz | CDCl3 | 144.9, 139.8, 121.4, 118.3, 111.7, 48.2, 21.8, 16.5 | null | [(144.9, None, None), (139.8, None, None), (121.4, None, None), (118.3, None, None), (111.7, None, None), (48.2, None, None), (21.8, None, None), (16.5, None, None)] | 14 | 8 | 8 |
10.1002_ajoc.202200440 | Cc1ccc(NCCC#N)cc1 | 3 | 3 | [0.11652115 0.10292969 0.29041821 0.14804688] | [0.30608916 0.09296876 0.8826287 0.18867188] | 1H NMR | 400 MHz | CDCl3 | 7.02 (d, J = 6.4 Hz, 2H), 6.56 (d, J = 6.7 Hz, 2H), 3.51 (t, J = 5.2 Hz, 2H), 2.63 (t, J = 5.2 Hz, 2H), 2.25 (s, 3H) | null | [('d', ['6.4Hz'], '2H', 7.02, 7.02), ('d', ['6.7Hz'], '2H', 6.56, 6.56), ('t', ['5.2Hz'], '2H', 3.51, 3.51), ('t', ['5.2Hz'], '2H', 2.63, 2.63), ('s', [], '3H', 2.25, 2.25)] | 12 | 6 | 11 |
10.1002_ajoc.202200440 | Cc1ccc(NCCC#N)cc1 | 3 | 3 | [0.11652115 0.10292969 0.29041821 0.14804688] | [0.30608916 0.09296876 0.8826287 0.18867188] | 13C NMR | 100 MHz | CDCl3 | 143.9, 130.0, 127.8, 118.5, 113.3, 40.1, 20.4, 18.0 | null | [(143.9, None, None), (130.0, None, None), (127.8, None, None), (118.5, None, None), (113.3, None, None), (40.1, None, None), (20.4, None, None), (18.0, None, None)] | 10 | 8 | 8 |
10.1002_ajoc.202200440 | CCCCc1ccc(N(CCC#N)CCC#N)cc1 | 3 | 3 | [0.12890626 0.59531252 0.3503217 0.66093753] | [0.3670037 0.58984379 0.8826287 0.68515631] | 1H NMR | 400 MHz | CDCl3 | 7.12 (d, J = 8.5 Hz, 2H), 6.66 (d, J = 8.6 Hz, 2H), 2.72 (t, J = 6.7 Hz, 4H), 2.60 (t, J = 6.7 Hz, 4H), 2.54 (t, J = 7.8 Hz, 2H), 1.56 (p, J = 7.8 Hz, 2H), 1.35 (h, J = 7.5 Hz, 2H), 0.93 (t, J = 7.3 Hz , 3H) | null | [('d', ['8.5Hz'], '2H', 7.12, 7.12), ('d', ['8.6Hz'], '2H', 6.66, 6.66), ('t', ['6.7Hz'], '4H', 2.72, 2.72), ('t', ['6.7Hz'], '4H', 2.6, 2.6), ('t', ['7.8Hz'], '2H', 2.54, 2.54), ('p', ['7.8Hz'], '2H', 1.56, 1.56), ('hept', ['7.5Hz'], '2H', 1.35, 1.35), ('t', ['7.3Hz'], '3H', 0.93, 0.93)] | 21 | 8 | 21 |
10.1002_ajoc.202200440 | CCCCc1ccc(N(CCC#N)CCC#N)cc1 | 3 | 3 | [0.12890626 0.59531252 0.3503217 0.66093753] | [0.3670037 0.58984379 0.8826287 0.68515631] | 13C NMR | 100 MHz | CDCl3 | 142.8, 134.3, 129.9, 118.4, 114.4, 48.4, 34.6, 33.8, 22.4, 16.5, 14.0 | null | [(142.8, None, None), (134.3, None, None), (129.9, None, None), (118.4, None, None), (114.4, None, None), (48.4, None, None), (34.6, None, None), (33.8, None, None), (22.4, None, None), (16.5, None, None), (14.0, None, None)] | 16 | 11 | 11 |
10.1002_ajoc.202200440 | N#CCCNc1ccc(Cl)cc1 | 4 | 4 | [0.1185432 0.37226563 0.30280334 0.42226564] | [0.3022978 0.36406253 0.88363977 0.46015626] | 1H NMR | 400 MHz | CDCl3 | 6.15 (dd, J = 6.8 Hz, 2.0 Hz, 2H), 6.53 (dd, J = 6.8 Hz, 2.0 Hz, 2H), 4.07 (s, 1H), 3.47 (t, J = 6.2 Hz, 2H), 2.62 (t, J = 6.5 Hz, 2H) | null | [('dd', ['6.8Hz', '2.0Hz'], '2H', 6.15, 6.15), ('dd', ['6.8Hz', '2.0Hz'], '2H', 6.53, 6.53), ('s', [], '1H', 4.07, 4.07), ('t', ['6.2Hz'], '2H', 3.47, 3.47), ('t', ['6.5Hz'], '2H', 2.62, 2.62)] | 9 | 5 | 9 |
10.1002_ajoc.202200440 | N#CCCNc1ccc(Cl)cc1 | 4 | 4 | [0.1185432 0.37226563 0.30280334 0.42226564] | [0.3022978 0.36406253 0.88363977 0.46015626] | 13C NMR | 100 MHz | CDCl3 | 144.9, 129.4, 123.2, 118.2, 114.2, 39.9, 18.1 | null | [(144.9, None, None), (129.4, None, None), (123.2, None, None), (118.2, None, None), (114.2, None, None), (39.9, None, None), (18.1, None, None)] | 9 | 7 | 7 |
10.1002_ajoc.202200440 | N#CCCNc1ccc(Br)cc1 | 4 | 4 | [0.1268842 0.51757816 0.31443016 0.56757817] | [0.32681529 0.50937502 0.8826287 0.60546879] | 1H NMR | 400 MHz | CDCl3 | 7.16 (d, J = 8.8 Hz, 2H), 6.37 (d, J = 8.8 Hz, 2H), 3.94 (s, 1H), 3.35 (q, J = 6.2 Hz, 2H), 2.50 (t, J = 6.4 Hz, 2H) | null | [('d', ['8.8Hz'], '2H', 7.16, 7.16), ('d', ['8.8Hz'], '2H', 6.37, 6.37), ('s', [], '1H', 3.94, 3.94), ('q', ['6.2Hz'], '2H', 3.35, 3.35), ('t', ['6.4Hz'], '2H', 2.5, 2.5)] | 9 | 5 | 9 |
10.1002_ajoc.202200440 | N#CCCNc1ccc(Br)cc1 | 4 | 4 | [0.1268842 0.51757816 0.31443016 0.56757817] | [0.32681529 0.50937502 0.8826287 0.60546879] | 13C NMR | 100 MHz | CDCl3 | 145.3, 132.3, 118.2, 114.7, 110.3, 39.8, 18.1 | null | [(145.3, None, None), (132.3, None, None), (118.2, None, None), (114.7, None, None), (110.3, None, None), (39.8, None, None), (18.1, None, None)] | 9 | 7 | 7 |
10.1002_ajoc.202200440 | N#CCCNc1cccc([N+](=O)[O-])c1 | 5 | 5 | [0.11803769 0.34414064 0.31645223 0.39062504] | [0.33288145 0.33945315 0.8826287 0.41445314] | 1H NMR | 400 MHz | CDCl3 | 7.60 (dd, J = 7.0 Hz, 1.1 Hz, 1H), 7.41 (s, 1H), 6.33 (t, J = 6.1 Hz, 1H), 6.92 (dd, J = 8.2 Hz, 1.7 Hz, 1H), 4.46 (s, 1H), 3.59 (q, J = 6.4 Hz, 2H), 2.71 (t, J = 6.3 Hz, 2H) | null | [('dd', ['7.0Hz', '1.1Hz'], '1H', 7.6, 7.6), ('s', [], '1H', 7.41, 7.41), ('t', ['6.1Hz'], '1H', 6.33, 6.33), ('dd', ['8.2Hz', '1.7Hz'], '1H', 6.92, 6.92), ('s', [], '1H', 4.46, 4.46), ('q', ['6.4Hz'], '2H', 3.59, 3.59), ('t', ['6.3Hz'], '2H', 2.71, 2.71)] | 9 | 7 | 9 |
10.1002_ajoc.202200440 | N#CCCNc1cccc([N+](=O)[O-])c1 | 5 | 5 | [0.11803769 0.34414064 0.31645223 0.39062504] | [0.33288145 0.33945315 0.8826287 0.41445314] | 13C NMR | 100 MHz | CDCl3 | 149.6, 147.3, 130.3, 119.3, 117.9, 113.3, 106.4, 39.6, 18.2 | null | [(149.6, None, None), (147.3, None, None), (130.3, None, None), (119.3, None, None), (117.9, None, None), (113.3, None, None), (106.4, None, None), (39.6, None, None), (18.2, None, None)] | 9 | 9 | 9 |
10.1002_ajoc.202200440 | CC(=O)c1cccc(NCCC#N)c1 | 5 | 5 | [0.11702666 0.48984377 0.31114431 0.5539063 ] | [0.32858458 0.48437504 0.8826287 0.58046877] | 1H NMR | 400 MHz | CDCl3 | 7.34 (t, J = 7.6 Hz, 1H), 7.28 (d, J = 7.7 Hz, 1H), 7.19 (s, 1H), 6.83 (dd, J = 5.6 Hz, 1.5 Hz, 1H), 4.19 (br s, 1H), 3.58 (q, J = 6.4 Hz, 2H), 2.67 (t, J = 6.0 Hz, 2H), 2.58 (s, 3H) | null | [('t', ['7.6Hz'], '1H', 7.34, 7.34), ('d', ['7.7Hz'], '1H', 7.28, 7.28), ('s', [], '1H', 7.19, 7.19), ('dd', ['5.6Hz', '1.5Hz'], '1H', 6.83, 6.83), ('brs', [], '1H', 4.19, 4.19), ('q', ['6.4Hz'], '2H', 3.58, 3.58), ('t', ['6.0Hz'], '2H', 2.67, 2.67), ('s', [], '3H', 2.58, 2.58)] | 12 | 8 | 12 |
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