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_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc(N3CCOCC3)cc2)cc1 | 22 | 22 | [0.05965074 0.73671877 0.33262869 0.82421883] | [0.33540903 0.72890627 0.94227949 0.84765633] | 13C NMR | 100 MHz | CDCl3 | 197.6, 157.8, 154.0, 133.5, 130.0, 129.2, 127.7, 113.8, 113.2, 66.4, 55.1, 47.4, 40.1, 29.5 | null | [(197.6, None, None), (157.8, None, None), (154.0, None, None), (133.5, None, None), (130.0, None, None), (129.2, None, None), (127.7, None, None), (113.8, None, None), (113.2, None, None), (66.4, None, None), (55.1, None, None), (47.4, None, None), (40.1, None, None), (29.5, None, None)] | 20 | 14 | 14 |
10.1021_acscatal.1c04732 | CC1=C(CCC(=O)CCc2cccs2)C(C)(C)CCC1 | 23 | 23 | [0.05946117 0.47382817 0.26160389 0.54257815] | [0.05358456 0.46562503 0.94227949 0.74296878] | 1H NMR | 400 MHz | CDCl3 | 7.11 (dd, J = 5.1, 1.1 Hz, 1H), 6.90 (dd, J = 5.1, 3.4 Hz, 1H), 6.80 (dd, J = 3.4, 1.1 Hz, 1H), 3.13 (t, J = 7.3 Hz, 2H), 2.79 (t, J = 7.4 Hz, 2H), 2.50-2.45 (m, 2H), 2.31-2.21 (m, 2H), 1.90 (t, J = 6.9 Hz, 2H), 1.58-1.56 (m, 1H), 1.55 (s, 3H), 1.43-1.39 (m, 2H), 1.09-1.07 (m, 1H), 0.97 (s, 6H) | null | [('dd', ['5.1Hz', '1.1Hz'], '1H', 7.11, 7.11), ('dd', ['5.1Hz', '3.4Hz'], '1H', 6.9, 6.9), ('dd', ['3.4Hz', '1.1Hz'], '1H', 6.8, 6.8), ('t', ['7.3Hz'], '2H', 3.13, 3.13), ('t', ['7.4Hz'], '2H', 2.79, 2.79), ('m', [], '2H', 2.5, 2.45), ('m', [], '2H', 2.31, 2.21), ('t', ['6.9Hz'], '2H', 1.9, 1.9), ('m', [], '1H', 1.58, ... | 26 | 12 | 26 |
10.1021_acscatal.1c04732 | CC1=C(CCC(=O)CCc2cccs2)C(C)(C)CCC1 | 23 | 23 | [0.05946117 0.47382817 0.26160389 0.54257815] | [0.05358456 0.46562503 0.94227949 0.74296878] | 13C NMR | 100 MHz | CDCl3 | 209.4, 143.6, 135.8, 127.7, 126.7, 124.5, 123.2, 44.2, 43.7, 39.6, 34.9, 32.6, 28.3, 24.0, 22.1, 19.7, 19.4 | null | [(209.4, None, None), (143.6, None, None), (135.8, None, None), (127.7, None, None), (126.7, None, None), (124.5, None, None), (123.2, None, None), (44.2, None, None), (43.7, None, None), (39.6, None, None), (34.9, None, None), (32.6, None, None), (28.3, None, None), (24.0, None, None), (22.1, None, None), (19.7, None,... | 18 | 17 | 17 |
10.1039_c6cc10256e | Cc1cccc(/C=C/C(O)c2ccccc2)c1 | 2 | 2 | [0.11879597 0.23515626 0.32504597 0.29375001] | [0.11551012 0.31699221 0.88363977 0.51562504] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.36 (m, 4H), 7.32-7.30 (m, 1H), 7.21-7.19 (m, 3H), 7.07-7.05 (m, 1H), 6.66 (dd, J = 15.8, 1.0 Hz, 1H), 6.38 (dd, J = 15.8, 6.5 Hz, 1H), 5.38 (d, J = 6.5 Hz, 1H), 2.33 (s, 3H), 2.07 (bs, 1H) | null | [('m', [], '4H', 7.45, 7.36), ('m', [], '1H', 7.32, 7.3), ('m', [], '3H', 7.21, 7.19), ('m', [], '1H', 7.07, 7.05), ('dd', ['15.8Hz', '1.0Hz'], '1H', 6.66, 6.66), ('dd', ['15.8Hz', '6.5Hz'], '1H', 6.38, 6.38), ('d', ['6.5Hz'], '1H', 5.38, 5.38), ('s', [], '3H', 2.33, 2.33), ('brs', [], '1H', 2.07, 2.07)] | 16 | 12 | 16 |
10.1039_c6cc10256e | C(c1ccc(/C=C/C(O)c2ccccc2)cc1)C | 2 | 2 | [0.11879597 0.5382813 0.3106388 0.59609377] | [0.11475184 0.62265627 0.88313423 0.82109378] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.43 (m, 2H), 7.40-7.36 (m, 2H), 7.33-7.28 (m, 3H), 7.15 (d, J = 8.0 Hz, 2H), 6.67 (d, J = 15.7 Hz, 1H), 6.35 (dd, J = 15.7, 6.4 Hz, 1H), 5.38 (d, J = 6.4 Hz, 1H), 2.64 (q, J = 7.3 Hz, 2H), 2.13 (s, 1H), 1.24 (t, J = 7.3 Hz, 3H) | null | [('m', [], '2H', 7.45, 7.43), ('m', [], '2H', 7.4, 7.36), ('m', [], '3H', 7.33, 7.28), ('d', ['8.0Hz'], '2H', 7.15, 7.15), ('d', ['15.7Hz'], '1H', 6.67, 6.67), ('dd', ['15.7Hz', '6.4Hz'], '1H', 6.35, 6.35), ('d', ['6.4Hz'], '1H', 5.38, 5.38), ('q', ['7.3Hz'], '2H', 2.64, 2.64), ('s', [], '1H', 2.13, 2.13), ('t', ['7.3H... | 18 | 11 | 18 |
10.1039_c6cc10256e | OC(/C=C/c1ccc2c(c1)OCO2)c1ccccc1 | 2 | 3 | [0.11702666 0.84218752 0.31114431 0.90000006] | [0.11525736 0.09121094 0.88363977 0.29121095] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.35 (m, 5H), 6.91 (s, 1H), 6.83-6.73 (m, 2H), 6.59 (d, J = 15.7 Hz, 1H), 6.21 (dd, J = 15.7, 6.6 Hz, 1H), 5.94 (s, 2H), 5.35 (d, J = 6.6 Hz, 1H), 2.04 (bs, 1H) | null | [('m', [], '5H', 7.43, 7.35), ('s', [], '1H', 6.91, 6.91), ('m', [], '2H', 6.83, 6.73), ('d', ['15.7Hz'], '1H', 6.59, 6.59), ('dd', ['15.7Hz', '6.6Hz'], '1H', 6.21, 6.21), ('s', [], '2H', 5.94, 5.94), ('d', ['6.6Hz'], '1H', 5.35, 5.35), ('brs', [], '1H', 2.04, 2.04)] | 14 | 11 | 14 |
10.1039_c6cc10256e | OC(/C=C/c1ccc2c(c1)OCO2)c1ccccc1 | 2 | 3 | [0.11702666 0.84218752 0.31114431 0.90000006] | [0.11525736 0.09121094 0.88363977 0.29121095] | 13C NMR | 100 MHz | CDCl3 | 148.1, 147.5, 143.0, 131.1, 130.4, 129.9, 128.7, 127.8, 126.4, 121.4, 108.3, 106.0, 101.1, 75.2 | null | [(148.1, None, None), (147.5, None, None), (143.0, None, None), (131.1, None, None), (130.4, None, None), (129.9, None, None), (128.7, None, None), (127.8, None, None), (126.4, None, None), (121.4, None, None), (108.3, None, None), (106.0, None, None), (101.1, None, None), (75.2, None, None)] | 16 | 14 | 14 |
10.1039_c6cc10256e | OC(/C=C/c1ccc(Cl)cc1)c1ccccc1 | 3 | 3 | [0.11753218 0.31328126 0.300023 0.36718754] | [0.11424633 0.39179688 0.8826287 0.56523441] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.36 (m, 4H), 7.33-7.26 (m, 5H), 6.64 (dd, J = 15.9, 0.9 Hz, 1H), 6.36 (dd, J = 15.9, 6.2 Hz, 1H), 5.38 (d, J = 6.2 Hz, 1H), 2.07 (s, 1H) | null | [('m', [], '4H', 7.43, 7.36), ('m', [], '5H', 7.33, 7.26), ('dd', ['15.9Hz', '0.9Hz'], '1H', 6.64, 6.64), ('dd', ['15.9Hz', '6.2Hz'], '1H', 6.36, 6.36), ('d', ['6.2Hz'], '1H', 5.38, 5.38), ('s', [], '1H', 2.07, 2.07)] | 13 | 9 | 13 |
10.1039_c6cc10256e | OC(/C=C/c1ccc(Cl)cc1)c1ccccc1 | 3 | 3 | [0.11753218 0.31328126 0.300023 0.36718754] | [0.11424633 0.39179688 0.8826287 0.56523441] | 13C NMR | 100 MHz | CDCl3 | 142.7, 135.1, 133.5, 132.2, 129.3, 128.8, 128.8, 128.0, 127.9, 126.4, 75.1 | null | [(142.7, None, None), (135.1, None, None), (133.5, None, None), (132.2, None, None), (129.3, None, None), (128.8, None, None), (128.8, None, None), (128.0, None, None), (127.9, None, None), (126.4, None, None), (75.1, None, None)] | 15 | 11 | 11 |
10.1039_c6cc10256e | OC(/C=C/c1ccc(C(F)(F)F)cc1)c1ccccc1 | 3 | 3 | [0.11829045 0.58789066 0.32454046 0.65585944] | [0.11525736 0.68046878 0.88363977 0.85390627] | 1H NMR | 400 MHz | CDCl3 | 7.56 (d, J = 8.3 Hz, 2H), 7.48-7.37 (m, 6H), 7.32 (t, J = 6.8 Hz, 1H), 6.73 (d, J = 15.8 Hz, 1H), 6.48 (dd, J = 15.8, 5.8 Hz, 1H), 5.41 (d, J = 5.8 Hz, 1H), 2.21 (s, 1H) | null | [('d', ['8.3Hz'], '2H', 7.56, 7.56), ('m', [], '6H', 7.48, 7.37), ('t', ['6.8Hz'], '1H', 7.32, 7.32), ('d', ['15.8Hz'], '1H', 6.73, 6.73), ('dd', ['15.8Hz', '5.8Hz'], '1H', 6.48, 6.48), ('d', ['5.8Hz'], '1H', 5.41, 5.41), ('s', [], '1H', 2.21, 2.21)] | 13 | 9 | 13 |
10.1039_c6cc10256e | OC(/C=C/c1ccc(C(F)(F)F)cc1)c1ccccc1 | 3 | 3 | [0.11829045 0.58789066 0.32454046 0.65585944] | [0.11525736 0.68046878 0.88363977 0.85390627] | 13C NMR | 100 MHz | CDCl3 | 142.5, 140.2, 134.2, 129.6 (q, J = 32.8 Hz), 128.9, 128.8, 128.1, 126.8, 126.5, 125.6 (q, J = 3.8 Hz), 124.3 (d, J = 271.0 Hz),74.9 | null | [(142.5, None, None), (140.2, None, None), (134.2, None, None), (129.6, 'q', 32.8), (128.9, None, None), (128.8, None, None), (128.1, None, None), (126.8, None, None), (126.5, None, None), (125.6, 'q', 3.8), (124.3, 'd', 271.0), (74.9, None, None)] | 16 | 12 | 12 |
10.1039_c6cc10256e | N#Cc1ccc(/C=C/C(O)c2ccccc2)cc1 | 4 | 4 | [0.11879597 0.09213868 0.32403495 0.16015626] | [0.11576287 0.18544923 0.88313423 0.3589844 ] | 1H NMR | 400 MHz | CDCl3 | 7.56 (d, J = 8.3 Hz, 2H), 7.44-7.36 (m, 6H), 7.33-7.30 (m, 1H), 6.71 (d, J = 15.8 Hz, 1H), 6.49 (dd, J = 15.8, 5.9 Hz, 1H), 5.40 (d, J= 5.9 Hz, 1H), 2.42 (s, 1H) | null | [('d', ['8.3Hz'], '2H', 7.56, 7.56), ('m', [], '6H', 7.44, 7.36), ('m', [], '1H', 7.33, 7.3), ('d', ['15.8Hz'], '1H', 6.71, 6.71), ('dd', ['15.8Hz', '5.9Hz'], '1H', 6.49, 6.49), ('d', ['5.9Hz'], '1H', 5.4, 5.4), ('s', [], '1H', 2.42, 2.42)] | 13 | 9 | 13 |
10.1039_c6cc10256e | N#Cc1ccc(/C=C/C(O)c2ccccc2)cc1 | 4 | 4 | [0.11879597 0.09213868 0.32403495 0.16015626] | [0.11576287 0.18544923 0.88313423 0.3589844 ] | 13C NMR | 100 MHz | CDCl3 | 142.2, 141.3, 135.6, 132.4, 128.8, 128.3, 128.1, 127.1, 126.4, 118.9, 110.8, 74.6 | null | [(142.2, None, None), (141.3, None, None), (135.6, None, None), (132.4, None, None), (128.8, None, None), (128.3, None, None), (128.1, None, None), (127.1, None, None), (126.4, None, None), (118.9, None, None), (110.8, None, None), (74.6, None, None)] | 16 | 12 | 12 |
10.1039_c6cc10256e | [N+](c1cccc(/C=C/C(O)c2ccccc2)c1)(=O)[O-] | 4 | 4 | [0.1185432 0.38085941 0.3255515 0.43945316] | [0.11525736 0.46289066 0.8826287 0.66210938] | 1H NMR | 400 MHz | CDCl3 | 8.22 (t, J = 1.9 Hz, 1H), 8.07 (ddd, J = 8.2, 2.2, 0.9 Hz, 1H), 7.67 (d, J = 7.7 Hz, 1H), 7.49-7.30 (m, 6H), 6.76 (dd, J = 15.9, 1.0 Hz, 1H), 6.52 (dd, J = 15.9, 5.8 Hz, 1H), 5.43 (dd, J = 5.8, 1.0 Hz, 1H), 2.04 (bs, 1H) | null | [('t', ['1.9Hz'], '1H', 8.22, 8.22), ('ddd', ['8.2Hz', '2.2Hz', '0.9Hz'], '1H', 8.07, 8.07), ('d', ['7.7Hz'], '1H', 7.67, 7.67), ('m', [], '6H', 7.49, 7.3), ('dd', ['15.9Hz', '1.0Hz'], '1H', 6.76, 6.76), ('dd', ['15.9Hz', '5.8Hz'], '1H', 6.52, 6.52), ('dd', ['5.8Hz', '1.0Hz'], '1H', 5.43, 5.43), ('brs', [], '1H', 2.04,... | 13 | 11 | 13 |
10.1039_c6cc10256e | [N+](c1cccc(/C=C/C(O)c2ccccc2)c1)(=O)[O-] | 4 | 4 | [0.1185432 0.38085941 0.3255515 0.43945316] | [0.11525736 0.46289066 0.8826287 0.66210938] | 13C NMR | 100 MHz | CDCl3 | 148.6, 142.2, 138.5, 134.8, 132.4, 129.5, 128.8, 128.1, 127.7, 126.4, 122.2, 121.1, 74.6 | null | [(148.6, None, None), (142.2, None, None), (138.5, None, None), (134.8, None, None), (132.4, None, None), (129.5, None, None), (128.8, None, None), (128.1, None, None), (127.7, None, None), (126.4, None, None), (122.2, None, None), (121.1, None, None), (74.6, None, None)] | 15 | 13 | 13 |
10.1039_c6cc10256e | OC(/C=C/c1ccc2ccccc2c1)c1ccccc1 | 4 | 4 | [0.11727941 0.68515631 0.31291363 0.75078128] | [0.11525736 0.77421878 0.8826287 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.80-7.75 (m, 4H), 7.59 (dd, J = 7.5, 1.7 Hz, 1H), 7.49-7.38 (m, 6H), 7.34-7.31 (m, 1H), 6.85 (d, J = 15.7, 1H), 6.52 (dd, J = 15.7, 6.5 Hz, 1H), 5.45 (d, J = 6.5 Hz, 1H), 2.05 (bs, 1H) | null | [('m', [], '4H', 7.8, 7.75), ('dd', ['7.5Hz', '1.7Hz'], '1H', 7.59, 7.59), ('m', [], '6H', 7.49, 7.38), ('m', [], '1H', 7.34, 7.31), ('d', "['15.7Hz']", '1H', 6.85, 6.85), ('dd', ['15.7Hz', '6.5Hz'], '1H', 6.52, 6.52), ('d', ['6.5Hz'], '1H', 5.45, 5.45), ('brs', [], '1H', 2.05, 2.05)] | 16 | 14 | 16 |
10.1039_c6cc10256e | OC(/C=C/c1ccc2ccccc2c1)c1ccccc1 | 4 | 4 | [0.11727941 0.68515631 0.31291363 0.75078128] | [0.11525736 0.77421878 0.8826287 0.89609381] | 13C NMR | 100 MHz | CDCl3 | 142.8, 134.0, 133.5, 133.0, 132.0, 130.6, 128.6, 128.2, 128.0, 127.7, 126.7, 126.4, 126.3, 125.9, 123.7, 75.1 | null | [(142.8, None, None), (134.0, None, None), (133.5, None, None), (133.0, None, None), (132.0, None, None), (130.6, None, None), (128.6, None, None), (128.2, None, None), (128.0, None, None), (127.7, None, None), (126.7, None, None), (126.4, None, None), (126.3, None, None), (125.9, None, None), (123.7, None, None), (75.... | 19 | 17 | 16 |
10.1039_c6cc10256e | OC(C/C=C/c1ccccc1)c1ccccc1 | 5 | 5 | [0.11980699 0.18212893 0.2851103 0.25234377] | [0.11424633 0.27617189 0.8826287 0.45000003] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.34 (m, 6H),7.30 (t, J = 7.5 Hz, 3H), 7.22 (t, J = 7.2 Hz, 1H), 6.51 (d, J = 16.0 Hz, 1H), 6.21 (dt, J = 16.0, 7.2 Hz, 1H), 4.82 (t, J = 6.2 Hz, 1H), 2.67 (t, J = 7.2 Hz, 2H), 2.08 (s, 1H) | null | [('m', [], '6H', 7.41, 7.34), ('t', ['7.5Hz'], '3H', 7.3, 7.3), ('t', ['7.2Hz'], '1H', 7.22, 7.22), ('d', ['16.0Hz'], '1H', 6.51, 6.51), ('dt', ['16.0Hz', '7.2Hz'], '1H', 6.21, 6.21), ('t', ['6.2Hz'], '1H', 4.82, 4.82), ('t', ['7.2Hz'], '2H', 2.67, 2.67), ('s', [], '1H', 2.08, 2.08)] | 16 | 11 | 16 |
10.1039_c6cc10256e | OC(C/C=C/c1ccccc1)c1ccccc1 | 5 | 5 | [0.11980699 0.18212893 0.2851103 0.25234377] | [0.11424633 0.27617189 0.8826287 0.45000003] | 13C NMR | 100 MHz | CDCl3 | 144.0, 137.3, 133.4, 128.6, 128.5, 127.6, 127.3, 126.2, 126.0, 125.9, 73.8, 43.1 | null | [(144.0, None, None), (137.3, None, None), (133.4, None, None), (128.6, None, None), (128.5, None, None), (127.6, None, None), (127.3, None, None), (126.2, None, None), (126.0, None, None), (125.9, None, None), (73.8, None, None), (43.1, None, None)] | 16 | 12 | 12 |
10.1039_c6cc10256e | CCc1ccc(/C=C/CC(O)c2ccccc2)cc1 | 5 | 5 | [0.11955423 0.51015627 0.30811123 0.58046877] | [0.11424633 0.60546879 0.8826287 0.8039063 ] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.34 (m, 4H), 7.31-7.25 (m, 3H), 7.13 (d, J = 7.9 Hz, 1H), 6.48 (d, J = 15.9 Hz, 1H), 6.15 (dt, J = 15.9, 7.3 Hz, 1H), 4.80 (t, J= 5.1 Hz, 1H), 2.68-2.60 (m, 4H), 2.07 (d, J = 2.8 Hz, 1H), 1.22 (t, J = 7.6 Hz, 3H) | null | [('m', [], '4H', 7.4, 7.34), ('m', [], '3H', 7.31, 7.25), ('d', ['7.9Hz'], '1H', 7.13, 7.13), ('d', ['15.9Hz'], '1H', 6.48, 6.48), ('dt', ['15.9Hz', '7.3Hz'], '1H', 6.15, 6.15), ('t', ['5.1Hz'], '1H', 4.8, 4.8), ('m', [], '4H', 2.68, 2.6), ('d', ['2.8Hz'], '1H', 2.07, 2.07), ('t', ['7.6Hz'], '3H', 1.22, 1.22)] | 20 | 12 | 19 |
10.1039_c6cc10256e | CCc1ccc(/C=C/CC(O)c2ccccc2)cc1 | 5 | 5 | [0.11955423 0.51015627 0.30811123 0.58046877] | [0.11424633 0.60546879 0.8826287 0.8039063 ] | 13C NMR | 100 MHz | CDCl3 | 144.0, 143.6, 134.8, 133.4, 128.5, 128.1, 127.6, 126.2, 125.9, 124.9, 73.8, 43.2, 28.6, 15.6 | null | [(144.0, None, None), (143.6, None, None), (134.8, None, None), (133.4, None, None), (128.5, None, None), (128.1, None, None), (127.6, None, None), (126.2, None, None), (125.9, None, None), (124.9, None, None), (73.8, None, None), (43.2, None, None), (28.6, None, None), (15.6, None, None)] | 18 | 14 | 14 |
10.1039_c6cc10256e | CC(C)(C)c1ccc(/C=C/CC(O)c2ccccc2)cc1 | 5 | 6 | [0.11955423 0.82656252 0.32403495 0.89531253] | [0.11525736 0.09335938 0.88363977 0.26503908] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.34 (m, 5H), 7.31-7.28 (m, 4H), 6.49 (d, J = 15.9 Hz, 1H), 6.15 (dt, J = 15.9, 7.3 Hz, 1H), 4.82-4.78 (m, 1H), 2.68-2.63 (m, 2H), 2.06 (d, J = 3.2 Hz, 1H), 1.31 (s, 9H) | null | [('m', [], '5H', 7.38, 7.34), ('m', [], '4H', 7.31, 7.28), ('d', ['15.9Hz'], '1H', 6.49, 6.49), ('dt', ['15.9Hz', '7.3Hz'], '1H', 6.15, 6.15), ('m', [], '1H', 4.82, 4.78), ('m', [], '2H', 2.68, 2.63), ('d', ['3.2Hz'], '1H', 2.06, 2.06), ('s', [], '9H', 1.31, 1.31)] | 24 | 11 | 24 |
10.1039_c6cc10256e | CC(C)(C)c1ccc(/C=C/CC(O)c2ccccc2)cc1 | 5 | 6 | [0.11955423 0.82656252 0.32403495 0.89531253] | [0.11525736 0.09335938 0.88363977 0.26503908] | 13C NMR | 100 MHz | CDCl3 | 151.0, 143.0, 133.8, 130.9, 130.4, 128.6, 127.8, 126.4, 125.6, 125.5, 75.2, 34.6, 31.3 | null | [(151.0, None, None), (143.0, None, None), (133.8, None, None), (130.9, None, None), (130.4, None, None), (128.6, None, None), (127.8, None, None), (126.4, None, None), (125.6, None, None), (125.5, None, None), (75.2, None, None), (34.6, None, None), (31.3, None, None)] | 20 | 14 | 13 |
10.1039_c6cc10256e | OC(C/C=C/c1ccc2c(c1)OCO2)c1ccccc1 | 6 | 6 | [0.11930148 0.2873047 0.30988052 0.35644535] | [0.11475184 0.38339846 0.8826287 0.58046877] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.34 (m, 4H), 7.31-7.27 (m, 1H), 6.88 (d, J = 1.3 Hz, 1H), 6.78-6.72 (m, 2H), 6.41 (d, J = 15.8 Hz, 1H), 6.02 (dt, J = 15.8, 7.2 Hz, 1H), 5.93 (s, 2H), 4.79 (dd, J = 7.2, 5.5 Hz, 1H), 2.65-2.61 (m, 2H), 2.07 (bs, 1H) | null | [('m', [], '4H', 7.4, 7.34), ('m', [], '1H', 7.31, 7.27), ('d', ['1.3Hz'], '1H', 6.88, 6.88), ('m', [], '2H', 6.78, 6.72), ('d', ['15.8Hz'], '1H', 6.41, 6.41), ('dt', ['15.8Hz', '7.2Hz'], '1H', 6.02, 6.02), ('s', [], '2H', 5.93, 5.93), ('dd', ['7.2Hz', '5.5Hz'], '1H', 4.79, 4.79), ('m', [], '2H', 2.65, 2.61), ('brs', [... | 16 | 12 | 16 |
10.1039_c6cc10256e | OC(C/C=C/c1ccc2c(c1)OCO2)c1ccccc1 | 6 | 6 | [0.11930148 0.2873047 0.30988052 0.35644535] | [0.11475184 0.38339846 0.8826287 0.58046877] | 13C NMR | 100 MHz | CDCl3 | 148.0, 147.0, 144.0, 133.0, 131.8, 128.5, 127.7, 125.9, 124.2, 120.8, 108.3, 105.6, 101.1, 73.9, 43.0 | null | [(148.0, None, None), (147.0, None, None), (144.0, None, None), (133.0, None, None), (131.8, None, None), (128.5, None, None), (127.7, None, None), (125.9, None, None), (124.2, None, None), (120.8, None, None), (108.3, None, None), (105.6, None, None), (101.1, None, None), (73.9, None, None), (43.0, None, None)] | 17 | 15 | 15 |
10.1039_c6cc10256e | OC(C/C=C/c1ccc(Cl)cc1)c1ccccc1 | 6 | 6 | [0.11955423 0.60234378 0.30962778 0.67265628] | [0.11525736 0.69843755 0.8826287 0.87031255] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.35 (m, 3H), 7.33-7.27 (m, 2H), 7.59 (s, 4H), 6.44 (d, J = 16.0 Hz, 1H), 6.19 (dt, J = 16.0, 7.3 Hz, 1H), 4.82 (d, J = 6.2 Hz, 1H), 2.68-2.64 (m, 2H), 2.03 (bs, 1H) | null | [('m', [], '3H', 7.38, 7.35), ('m', [], '2H', 7.33, 7.27), ('s', [], '4H', 7.59, 7.59), ('d', ['16.0Hz'], '1H', 6.44, 6.44), ('dt', ['16.0Hz', '7.3Hz'], '1H', 6.19, 6.19), ('d', ['6.2Hz'], '1H', 4.82, 4.82), ('m', [], '2H', 2.68, 2.64), ('brs', [], '1H', 2.03, 2.03)] | 15 | 10 | 15 |
10.1039_c6cc10256e | OC(C/C=C/c1ccc(Cl)cc1)c1ccccc1 | 6 | 6 | [0.11955423 0.60234378 0.30962778 0.67265628] | [0.11525736 0.69843755 0.8826287 0.87031255] | 13C NMR | 100 MHz | CDCl3 | 143.9, 135.8, 133.0, 132.2, 128.8, 128.6, 127.8, 127.4, 126.8, 125.9, 73.9, 43.0 | null | [(143.9, None, None), (135.8, None, None), (133.0, None, None), (132.2, None, None), (128.8, None, None), (128.6, None, None), (127.8, None, None), (127.4, None, None), (126.8, None, None), (125.9, None, None), (73.9, None, None), (43.0, None, None)] | 16 | 12 | 12 |
10.1039_c6cc10256e | [N+](c1cccc(/C=C/CC(O)c2ccccc2)c1)(=O)[O-] | 7 | 7 | [0.11879597 0.09335938 0.34880517 0.16113282] | [0.11475184 0.18671876 0.88313423 0.38515627] | 1H NMR | 400 MHz | CDCl3 | 8.18 (t, J = 1.9 Hz, 1H),8.06-8.04 (m, 1H), 7.62 (d, J = 7.9 Hz, 1H), 7.45(t, J = 7.9 Hz, 1H), 7.39-7.36 (m, 4H), 7.33-7.28 (m, 1H), 6.53 (d, J = 15.8 Hz, 1H), 6.39 (dt, J = 15.8, 7.1 Hz, 1H), 4.87-4.84 (m, 1H), 2.73-2.69 (m, 2H), 2.00 (d, J = 2.7 Hz, 1H) | null | [('t', ['1.9Hz'], '1H', 8.18, 8.18), ('m', [], '1H', 8.06, 8.04), ('d', ['7.9Hz'], '1H', 7.62, 7.62), ('t', ['7.9Hz'], '1H', 7.45, 7.45), ('m', [], '4H', 7.39, 7.36), ('m', [], '1H', 7.33, 7.28), ('d', ['15.8Hz'], '1H', 6.53, 6.53), ('dt', ['15.8Hz', '7.1Hz'], '1H', 6.39, 6.39), ('m', [], '1H', 4.87, 4.84), ('m', [], '... | 15 | 12 | 15 |
10.1039_c6cc10256e | [N+](c1cccc(/C=C/CC(O)c2ccccc2)c1)(=O)[O-] | 7 | 7 | [0.11879597 0.09335938 0.34880517 0.16113282] | [0.11475184 0.18671876 0.88313423 0.38515627] | 13C NMR | 100 MHz | CDCl3 | 148.7, 143.8, 139.2, 132.1, 131.0, 129.8, 129.5, 128.7, 128.0, 125.9, 121.9, 120.8, 73.9, 42.9 | null | [(148.7, None, None), (143.8, None, None), (139.2, None, None), (132.1, None, None), (131.0, None, None), (129.8, None, None), (129.5, None, None), (128.7, None, None), (128.0, None, None), (125.9, None, None), (121.9, None, None), (120.8, None, None), (73.9, None, None), (42.9, None, None)] | 16 | 14 | 14 |
10.1039_c6cc10256e | OC(C/C=C/c1cccc2ccccc12)c1ccccc1 | 7 | 7 | [0.11904872 0.40781252 0.32580424 0.47656254] | [0.11525736 0.50234377 0.88363977 0.70078131] | 1H NMR | 400 MHz | CDCl3 | 7.80-7.75 (m, 3H), 7.69 (s, 1H), 7.56 (d, J = 8.4 Hz, 1H), 7.47-7.36 (m, 6H), 7.32-7.29 (m, 1H), 6.67 (d, J = 15.8 Hz, 1H), 6.34 (dt, J = 15.8, 7.4 Hz, 1H), 4.86 (t, J = 6.3 Hz, 1H), 2.73 (t, J = 6.8 Hz, 2H), 2.10 (s, 1H) | null | [('m', [], '3H', 7.8, 7.75), ('s', [], '1H', 7.69, 7.69), ('d', ['8.4Hz'], '1H', 7.56, 7.56), ('m', [], '6H', 7.47, 7.36), ('m', [], '1H', 7.32, 7.29), ('d', ['15.8Hz'], '1H', 6.67, 6.67), ('dt', ['15.8Hz', '7.4Hz'], '1H', 6.34, 6.34), ('t', ['6.3Hz'], '1H', 4.86, 4.86), ('t', ['6.8Hz'], '2H', 2.73, 2.73), ('s', [], '1... | 18 | 15 | 18 |
10.1039_c6cc10256e | OC(C/C=C/c1cccc2ccccc12)c1ccccc1 | 7 | 7 | [0.11904872 0.40781252 0.32580424 0.47656254] | [0.11525736 0.50234377 0.88363977 0.70078131] | 13C NMR | 100 MHz | CDCl3 | 144.0, 134.8, 133.7, 133.6, 133.0, 128.6, 128.2, 128.0, 127.7, 126.5, 126.3, 126.0, 125.9, 125.8, 123.6, 73.9, 43.3 | null | [(144.0, None, None), (134.8, None, None), (133.7, None, None), (133.6, None, None), (133.0, None, None), (128.6, None, None), (128.2, None, None), (128.0, None, None), (127.7, None, None), (126.5, None, None), (126.3, None, None), (126.0, None, None), (125.9, None, None), (125.8, None, None), (123.6, None, None), (73.... | 20 | 18 | 17 |
10.1039_c6cc10256e | CCCCCCC(O)/C=C/c1ccccc1 | 7 | 7 | [0.11930148 0.72265633 0.37205884 0.7804688 ] | [0.11525736 0.80312502 0.8826287 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, J = 7.9 Hz, 2H), 7.31 (t, J = 7.9 Hz, 2H), 7.23 (t, J = 7.6 Hz, 1H), 6.57 (d, J = 15.9 Hz, 1H), 6.22 (dd, J = 15.9, 6.8 Hz, 1H), 4.27 (q, J = 6.8 Hz, 1H), 1.67-1.57 (m, 3H), 1.42-1.30 (m, 8H), 0.89 (t, J = 6.8 Hz, 3H) | null | [('d', ['7.9Hz'], '2H', 7.39, 7.39), ('t', ['7.9Hz'], '2H', 7.31, 7.31), ('t', ['7.6Hz'], '1H', 7.23, 7.23), ('d', ['15.9Hz'], '1H', 6.57, 6.57), ('dd', ['15.9Hz', '6.8Hz'], '1H', 6.22, 6.22), ('q', ['6.8Hz'], '1H', 4.27, 4.27), ('m', [], '3H', 1.67, 1.57), ('m', [], '8H', 1.42, 1.3), ('t', ['6.8Hz'], '3H', 0.89, 0.89)... | 22 | 13 | 22 |
10.1039_c6cc10256e | CCCCCCC(O)/C=C/c1ccccc1 | 7 | 7 | [0.11930148 0.72265633 0.37205884 0.7804688 ] | [0.11525736 0.80312502 0.8826287 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 136.9, 132.7, 130.2, 128.6, 127.6, 126.5, 73.1, 37.5, 31.9, 29.3, 25.5, 22.7, 14.1 | null | [(136.9, None, None), (132.7, None, None), (130.2, None, None), (128.6, None, None), (127.6, None, None), (126.5, None, None), (73.1, None, None), (37.5, None, None), (31.9, None, None), (29.3, None, None), (25.5, None, None), (22.7, None, None), (14.1, None, None)] | 15 | 13 | 13 |
10.1039_c6cc10256e | CC(C)C(O)C/C=C/c1ccccc1 | 8 | 8 | [0.1185432 0.18281251 0.29800093 0.2417969 ] | [0.11525736 0.26484376 0.8826287 0.41210941] | 1H NMR | 400 MHz | CDCl3 | 7.36 (d, J = 7.1 Hz, 2H), 7.30 (t, J = 7.6 Hz, 2H), 7.21 (t, J = 7.1 Hz, 1H), 6.49 (d, J = 16.0 Hz, 1H), 6.25 (dt, J = 16.0, 6.7 Hz, 1H), 3.51-3.46 (m, 1H), 2.49-2.43 (m, 1H), 2.33-2.26 (m, 1H), 1.78-1.70 (m, 1H), 0.98 (d, J = 2.8 Hz, 3H), 0.96 (d, J = 2.8 Hz, 3H) | null | [('d', ['7.1Hz'], '2H', 7.36, 7.36), ('t', ['7.6Hz'], '2H', 7.3, 7.3), ('t', ['7.1Hz'], '1H', 7.21, 7.21), ('d', ['16.0Hz'], '1H', 6.49, 6.49), ('dt', ['16.0Hz', '6.7Hz'], '1H', 6.25, 6.25), ('m', [], '1H', 3.51, 3.46), ('m', [], '1H', 2.49, 2.43), ('m', [], '1H', 2.33, 2.26), ('m', [], '1H', 1.78, 1.7), ('d', ['2.8Hz'... | 18 | 10 | 17 |
10.1039_c6cc10256e | CC(C)C(O)C/C=C/c1ccccc1 | 8 | 8 | [0.1185432 0.18281251 0.29800093 0.2417969 ] | [0.11525736 0.26484376 0.8826287 0.41210941] | 13C NMR | 100 MHz | CDCl3 | 137.4, 133.1, 128.6, 127.3, 127.0, 126.2, 76.0, 38.2, 33.3, 18.9, 17.6 | null | [(137.4, None, None), (133.1, None, None), (128.6, None, None), (127.3, None, None), (127.0, None, None), (126.2, None, None), (76.0, None, None), (38.2, None, None), (33.3, None, None), (18.9, None, None), (17.6, None, None)] | 13 | 10 | 11 |
10.1039_c6cc10256e | OC(/C=C/c1ccccc1)(c1ccccc1)c1ccccc1 | 8 | 8 | [0.1185432 0.70390628 0.28005515 0.79140627] | [0.11601563 0.81406256 0.88465084 0.88281258] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.42 (m, 6H), 7.37-7.23 (m, 9H), 6.84 (d, J = 15.7 Hz, 1H), 6.66 (d, J = 15.7 Hz, 1H), 2.44 (s, 1H) | null | [('m', [], '6H', 7.46, 7.42), ('m', [], '9H', 7.37, 7.23), ('d', ['15.7Hz'], '1H', 6.84, 6.84), ('d', ['15.7Hz'], '1H', 6.66, 6.66), ('s', [], '1H', 2.44, 2.44)] | 18 | 9 | 18 |
10.1039_c6cc10256e | OC(/C=C/c1ccccc1)(c1ccccc1)c1ccccc1 | 8 | 8 | [0.1185432 0.70390628 0.28005515 0.79140627] | [0.11601563 0.81406256 0.88465084 0.88281258] | 13C NMR | 100 MHz | CDCl3 | 146.1, 136.7, 135.3, 129.3, 128.7, 128.3, 127.8, 127.4, 127.0, 126.8, 79.5 | null | [(146.1, None, None), (136.7, None, None), (135.3, None, None), (129.3, None, None), (128.7, None, None), (128.3, None, None), (127.8, None, None), (127.4, None, None), (127.0, None, None), (126.8, None, None), (79.5, None, None)] | 21 | 11 | 11 |
10.1039_c6cc10256e | CC(=O)NC/C=C/c1ccccc1 | 9 | 9 | [0.11879597 0.46953128 0.2810662 0.50859378] | [0.11525736 0.53437505 0.88313423 0.70625005] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.28 (m, 4H), 7.25-7.21(m, 1H), 6.51 (d, J = 15.9 Hz, 1H), 6.18 (dt, J = 15.9, 6.3 Hz, 1H), 5.75 (bs, 1H), 4.02 (td, J = 6.0, 1.4 Hz, 2H), 2.01 (s, 3H) | null | [('m', [], '4H', 7.35, 7.28), ('m', [], '1H', 7.25, 7.21), ('d', ['15.9Hz'], '1H', 6.51, 6.51), ('dt', ['15.9Hz', '6.3Hz'], '1H', 6.18, 6.18), ('brs', [], '1H', 5.75, 5.75), ('td', ['6.0Hz', '1.4Hz'], '2H', 4.02, 4.02), ('s', [], '3H', 2.01, 2.01)] | 13 | 8 | 13 |
10.1039_c6cc10256e | CC(=O)NC/C=C/c1ccccc1 | 9 | 9 | [0.11879597 0.46953128 0.2810662 0.50859378] | [0.11525736 0.53437505 0.88313423 0.70625005] | 13C NMR | 100 MHz | CDCl3 | 170.1, 36.6, 132.2, 128.6, 127.8, 126.4, 125.6, 41.7, 23.3 | null | [(170.1, None, None), (36.6, None, None), (132.2, None, None), (128.6, None, None), (127.8, None, None), (126.4, None, None), (125.6, None, None), (41.7, None, None), (23.3, None, None)] | 11 | 9 | 9 |
10.1039_c6cc10256e | NC/C=C/c1ccccc1 | 9 | 9 | [0.11930148 0.72929691 0.25528495 0.7597657 ] | [0.11525736 0.7832032 0.88363977 0.90468752] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.35 (m, 2H), 7.30 (t, J = 7.6 Hz, 2H), 7.21 (tt, J = 7.6, 1.2 Hz, 1H), 6.50 (d, J = 15.8 Hz, 1H), 6.31 (dt, J = 15.8, 5.9 Hz, 1H), 3.48 (s, 2H), 1.90 (bs, 2H) | null | [('m', [], '2H', 7.37, 7.35), ('t', ['7.6Hz'], '2H', 7.3, 7.3), ('tt', ['7.6Hz', '1.2Hz'], '1H', 7.21, 7.21), ('d', ['15.8Hz'], '1H', 6.5, 6.5), ('dt', ['15.8Hz', '5.9Hz'], '1H', 6.31, 6.31), ('s', [], '2H', 3.48, 3.48), ('brs', [], '2H', 1.9, 1.9)] | 11 | 7 | 11 |
10.1039_c6cc10256e | NC/C=C/c1ccccc1 | 9 | 9 | [0.11930148 0.72929691 0.25528495 0.7597657 ] | [0.11525736 0.7832032 0.88363977 0.90468752] | 13C NMR | 100 MHz | CDCl3 | 137.2, 130.9, 129.8, 128.6, 127.4, 126.3, 44.2 | null | [(137.2, None, None), (130.9, None, None), (129.8, None, None), (128.6, None, None), (127.4, None, None), (126.3, None, None), (44.2, None, None)] | 9 | 7 | 7 |
10.1039_c6cc10256e | Cc1ccc(S(=O)(=O)NC(c2c(C)cccc2)C/C=C/c2ccccc2)cc1 | 10 | 10 | [0.1185432 0.15664063 0.29471508 0.22656252] | [0.11424633 0.25234377 0.8826287 0.4757813 ] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 8.2 Hz, 2H), 7.30-7.26 (m, 2H), 7.23-7.20 (m, 3H), 7.13-7.11 (m, 1H), 7.07-7.02 (m, 5H), 6.37 (d, J = 15.8 Hz, 1H), 5.84 (dt, J = 15.8, 7.2 Hz, 1H), 5.14 (d, J = 6.5 Hz, 1H), 4.75 (q, J = 6.8 Hz, 1H), 2.85-2.54 (m, 2H), 2.32 (s, 3H), 2.22 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.53, 7.53), ('m', [], '2H', 7.3, 7.26), ('m', [], '3H', 7.23, 7.2), ('m', [], '1H', 7.13, 7.11), ('m', [], '5H', 7.07, 7.02), ('d', ['15.8Hz'], '1H', 6.37, 6.37), ('dt', ['15.8Hz', '7.2Hz'], '1H', 5.84, 5.84), ('d', ['6.5Hz'], '1H', 5.14, 5.14), ('q', ['6.8Hz'], '1H', 4.75, 4.75), ('m', [], '2H... | 25 | 16 | 25 |
10.1039_c6cc10256e | Cc1ccc(S(=O)(=O)NC(c2c(C)cccc2)C/C=C/c2ccccc2)cc1 | 10 | 10 | [0.1185432 0.15664063 0.29471508 0.22656252] | [0.11424633 0.25234377 0.8826287 0.4757813 ] | 13C NMR | 100 MHz | CDCl3 | 143.1, 138.9, 137.5, 136.9, 134.6, 134.0, 130.5, 129.4, 128.6, 127.6, 127.2, 127.1, 126.3, 126.3, 126.0, 124.7, 53.7, 40.6, 21.5, 19.2 | null | [(143.1, None, None), (138.9, None, None), (137.5, None, None), (136.9, None, None), (134.6, None, None), (134.0, None, None), (130.5, None, None), (129.4, None, None), (128.6, None, None), (127.6, None, None), (127.2, None, None), (127.1, None, None), (126.3, None, None), (126.3, None, None), (126.0, None, None), (124... | 24 | 20 | 20 |
10.1039_c6cc10256e | CC(=O)Nc1ccccc1/C=C/c1ccccc1 | 11 | 11 | [0.11879597 0.34062503 0.26918661 0.40781252] | [0.11525736 0.43359379 0.8826287 0.60546879] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 8.1 Hz, 1H), 7.51 (t, J = 8.1 Hz, 3H), 7.38 (t, J = 7.4 Hz, 2H), 7.31-7.24 (m, 3H), 7.19 (d, J = 7.4 Hz, 1H), 7.13 (d, J = 16.4 Hz, 1H), 6.99 (d, J = 16.4 Hz, 1H), 2.22 (s, 3H) | null | [('d', ['8.1Hz'], '1H', 7.79, 7.79), ('t', ['8.1Hz'], '3H', 7.51, 7.51), ('t', ['7.4Hz'], '2H', 7.38, 7.38), ('m', [], '3H', 7.31, 7.24), ('d', ['7.4Hz'], '1H', 7.19, 7.19), ('d', ['16.4Hz'], '1H', 7.13, 7.13), ('d', ['16.4Hz'], '1H', 6.99, 6.99), ('s', [], '3H', 2.22, 2.22)] | 15 | 11 | 15 |
10.1039_c6cc10256e | CC(=O)Nc1ccccc1/C=C/c1ccccc1 | 11 | 11 | [0.11879597 0.34062503 0.26918661 0.40781252] | [0.11525736 0.43359379 0.8826287 0.60546879] | 13C NMR | 100 MHz | CDCl3 | 168.8, 137.1, 135.7, 134.7, 132.4, 130.6, 128.8, 128.4, 128.2, 126.8, 125.7, 124.5, 123.6, 24.3 | null | [(168.8, None, None), (137.1, None, None), (135.7, None, None), (134.7, None, None), (132.4, None, None), (130.6, None, None), (128.8, None, None), (128.4, None, None), (128.2, None, None), (126.8, None, None), (125.7, None, None), (124.5, None, None), (123.6, None, None), (24.3, None, None)] | 16 | 14 | 14 |
10.1039_c6cc10256e | Oc1ccccc1/C=C/c1ccccc1 | 11 | 11 | [0.11879597 0.62968753 0.26943935 0.69765627] | [0.11551012 0.72226569 0.88363977 0.89375005] | 1H NMR | 400 MHz | CDCl3 | 7.54 (dt, J = 7.7, 1.7 Hz, 3H), 7.40-7.35 (m, 3H), 7.29-7.25 (m, 1H), 7.18-7.11 (m, 2H), 6.98-6.94 (m, 1H), 6.81 (dd, J = 8.0, 0.9 Hz, 1H) | null | [('dt', ['7.7Hz', '1.7Hz'], '3H', 7.54, 7.54), ('m', [], '3H', 7.4, 7.35), ('m', [], '1H', 7.29, 7.25), ('m', [], '2H', 7.18, 7.11), ('m', [], '1H', 6.98, 6.94), ('dd', ['8.0Hz', '0.9Hz'], '1H', 6.81, 6.81)] | 12 | 10 | 11 |
10.1039_c6cc10256e | Oc1ccccc1/C=C/c1ccccc1 | 11 | 11 | [0.11879597 0.62968753 0.26943935 0.69765627] | [0.11551012 0.72226569 0.88363977 0.89375005] | 13C NMR | 100 MHz | CDCl3 | 153.1, 137.7, 130.2, 128.7, 127.7, 127.3, 126.6, 124.8, 123.1, 121.2, 116.0 | null | [(153.1, None, None), (137.7, None, None), (130.2, None, None), (128.7, None, None), (127.7, None, None), (127.3, None, None), (126.6, None, None), (124.8, None, None), (123.1, None, None), (121.2, None, None), (116.0, None, None)] | 14 | 12 | 11 |
10.1039_c6cc10256e | COCOC(/C=C/c1ccccc1)c1ccccc1 | 12 | 12 | [0.11930148 0.09160156 0.28763787 0.18984377] | [0.11424633 0.21640625 0.88363977 0.41250002] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.35 (m, 6H), 7.32-7.28 (m, 3H), 7.25-7.21 (m, 1H), 6.66 (d, J = 15.9 Hz, 1H), 6.30 (dd, J = 15.9, 7.2 Hz, 1H), 5.28 (d, J = 7.2 Hz, 1H), 4.81 (d, J = 6.8 Hz, 1H), 4.66 (d, J = 6.8 Hz, 1H), 3.42 (s, 3H) | null | [('m', [], '6H', 7.44, 7.35), ('m', [], '3H', 7.32, 7.28), ('m', [], '1H', 7.25, 7.21), ('d', ['15.9Hz'], '1H', 6.66, 6.66), ('dd', ['15.9Hz', '7.2Hz'], '1H', 6.3, 6.3), ('d', ['7.2Hz'], '1H', 5.28, 5.28), ('d', ['6.8Hz'], '1H', 4.81, 4.81), ('d', ['6.8Hz'], '1H', 4.66, 4.66), ('s', [], '3H', 3.42, 3.42)] | 18 | 11 | 18 |
10.1039_c6cc10256e | COCOC(/C=C/c1ccccc1)c1ccccc1 | 12 | 12 | [0.11930148 0.09160156 0.28763787 0.18984377] | [0.11424633 0.21640625 0.88363977 0.41250002] | 13C NMR | 100 MHz | CDCl3 | 140.9, 136.6, 131.9, 129.6, 128.6, 127.8, 127.5, 127.1, 126.7, 93.7, 78.0, 67.2, 55.6 | null | [(140.9, None, None), (136.6, None, None), (131.9, None, None), (129.6, None, None), (128.6, None, None), (127.8, None, None), (127.5, None, None), (127.1, None, None), (126.7, None, None), (93.7, None, None), (78.0, None, None), (67.2, None, None), (55.6, None, None)] | 17 | 13 | 13 |
10.1039_c6cc10256e | C(=C/c1ccccc1)\C(OCc1ccccc1)c1ccccc1 | 12 | 12 | [0.11829045 0.4371094 0.28182447 0.56132816] | [0.11424633 0.58476566 0.88363977 0.78398441] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, J = 7.0 Hz, 2H), 7.41-7.37 (m, 8H), 7.33-7.29 (m, 4H), 7.25 (d, J = 7.0 Hz, 1H), 6.65 (d, J = 15.9 Hz, 1H), 6.36 (dd, J = 15.9, 7.1 Hz, 1H), 5.03 (d, J = 7.1 Hz, 1H), 4.60 (s, 2H) | null | [('d', ['7.0Hz'], '2H', 7.45, 7.45), ('m', [], '8H', 7.41, 7.37), ('m', [], '4H', 7.33, 7.29), ('d', ['7.0Hz'], '1H', 7.25, 7.25), ('d', ['15.9Hz'], '1H', 6.65, 6.65), ('dd', ['15.9Hz', '7.1Hz'], '1H', 6.36, 6.36), ('d', ['7.1Hz'], '1H', 5.03, 5.03), ('s', [], '2H', 4.6, 4.6)] | 20 | 13 | 20 |
10.1039_c6cc10256e | C(=C/c1ccccc1)\C(OCc1ccccc1)c1ccccc1 | 12 | 12 | [0.11829045 0.4371094 0.28182447 0.56132816] | [0.11424633 0.58476566 0.88363977 0.78398441] | 13C NMR | 100 MHz | CDCl3 | 141.2, 138.5, 136.7, 133.1, 131.7, 130.4, 129.8, 128.6, 128.5, 128.3, 127.8, 127.6, 127.1, 126.7, 81.7, 70.2 | null | [(141.2, None, None), (138.5, None, None), (136.7, None, None), (133.1, None, None), (131.7, None, None), (130.4, None, None), (129.8, None, None), (128.6, None, None), (128.5, None, None), (128.3, None, None), (127.8, None, None), (127.6, None, None), (127.1, None, None), (126.7, None, None), (81.7, None, None), (70.2... | 22 | 16 | 16 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1ccccc1)CC(O)c1ccccc1 | 13 | 13 | [0.1185432 0.09335938 0.30027574 0.20859375] | [0.11475184 0.23632814 0.8826287 0.43281251] | 1H NMR | 400 MHz | CDCl3 | 7.41 (d, J = 7.2 Hz, 2H), 7.36 (t, J = 7.7 Hz, 2H), 7.33-7.27 (m, 3H), 7.21 (t, J = 7.4 Hz, 1H), 7.17 (d, J = 7.7 Hz, 2H), 6.39 (s, 1H), 4.90 (dd, J = 8.2, 5.0 Hz, 1H), 2.66-2.62 (m, 1H), 2.57-2.49 (m, 5H), 2.37-2.33 (m, 3H), 1.01 (t, J = 7.3 Hz, 3H) | null | [('d', ['7.2Hz'], '2H', 7.41, 7.41), ('t', ['7.7Hz'], '2H', 7.36, 7.36), ('m', [], '3H', 7.33, 7.27), ('t', ['7.4Hz'], '1H', 7.21, 7.21), ('d', ['7.7Hz'], '2H', 7.17, 7.17), ('s', [], '1H', 6.39, 6.39), ('dd', ['8.2Hz', '5.0Hz'], '1H', 4.9, 4.9), ('m', [], '1H', 2.66, 2.62), ('m', [], '5H', 2.57, 2.49), ('m', [], '3H',... | 24 | 14 | 24 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1ccccc1)CC(O)c1ccccc1 | 13 | 13 | [0.1185432 0.09335938 0.30027574 0.20859375] | [0.11475184 0.23632814 0.8826287 0.43281251] | 13C NMR | 100 MHz | CDCl3 | 210.9, 144.2, 138.0, 137.5, 129.7, 128.5, 128.4, 128.2, 127.5, 126.5, 125.8, 72.5, 47.5, 40.7, 35.7, 25.0, 7.7 | null | [(210.9, None, None), (144.2, None, None), (138.0, None, None), (137.5, None, None), (129.7, None, None), (128.5, None, None), (128.4, None, None), (128.2, None, None), (127.5, None, None), (126.5, None, None), (125.8, None, None), (72.5, None, None), (47.5, None, None), (40.7, None, None), (35.7, None, None), (25.0, N... | 21 | 17 | 17 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1cccc(C)c1)CC(O)c1ccccc1 | 13 | 13 | [0.11829045 0.45625001 0.34829966 0.57265627] | [0.11475184 0.59843753 0.88313423 0.79687508] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.34 (m, 2H), 7.30-7.28 (m, 2H), 7.22-7.18 (m, 1H), 7.04-6.98 (m, 3H), 6.36 (s, 1H), 4.89 (dd, J = 8.0, 4.5 Hz, 1H), 2.68-2.62 (m, 1H), 2.57-2.52 (m, 5H), 2.36-2.33 (m, 6H), 1.02 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.41, 7.34), ('m', [], '2H', 7.3, 7.28), ('m', [], '1H', 7.22, 7.18), ('m', [], '3H', 7.04, 6.98), ('s', [], '1H', 6.36, 6.36), ('dd', ['8.0Hz', '4.5Hz'], '1H', 4.89, 4.89), ('m', [], '1H', 2.68, 2.62), ('m', [], '5H', 2.57, 2.52), ('m', [], '6H', 2.36, 2.33), ('t', ['7.2Hz'], '3H', 1.02, 1.02)] | 26 | 16 | 25 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1cccc(C)c1)CC(O)c1ccccc1 | 13 | 13 | [0.11829045 0.45625001 0.34829966 0.57265627] | [0.11475184 0.59843753 0.88313423 0.79687508] | 13C NMR | 100 MHz | CDCl3 | 210.9, 144.2, 137.9, 137.9, 137.4, 130.0, 129.4, 128.5, 128.3, 127.7, 127.5, 125.9, 125.6, 72.5, 47.8, 40.9, 35.9, 25.1, 21.5, 7.9 | null | [(210.9, None, None), (144.2, None, None), (137.9, None, None), (137.9, None, None), (137.4, None, None), (130.0, None, None), (129.4, None, None), (128.5, None, None), (128.3, None, None), (127.7, None, None), (127.5, None, None), (125.9, None, None), (125.6, None, None), (72.5, None, None), (47.8, None, None), (40.9,... | 22 | 20 | 20 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1ccc(OC)cc1)CC(O)c1ccccc1 | 14 | 14 | [0.1185432 0.09340821 0.37231161 0.20820313] | [0.11424633 0.23515626 0.8826287 0.45703129] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.34 (m, 4H), 7.31-7.27 (m, 1H), 7.11 (d, J = 8.6 Hz, 2H), 6.85 (d, J = 8.6 Hz, 2H), 6.32 (s, 1H), 4.87 (dd, J = 8.7, 4.5 Hz, 1H), 3.80 (s, 3H), 2.68-2.62 (m, 1H), 2.56-2.50 (m, 4H), 2.41-2.33 (m, 3H), 2.19 (s, 1H), 1.02 (t, J = 7.2 Hz, 3H) | null | [('m', [], '4H', 7.41, 7.34), ('m', [], '1H', 7.31, 7.27), ('d', ['8.6Hz'], '2H', 7.11, 7.11), ('d', ['8.6Hz'], '2H', 6.85, 6.85), ('s', [], '1H', 6.32, 6.32), ('dd', ['8.7Hz', '4.5Hz'], '1H', 4.87, 4.87), ('s', [], '3H', 3.8, 3.8), ('m', [], '1H', 2.68, 2.62), ('m', [], '4H', 2.56, 2.5), ('m', [], '3H', 2.41, 2.33), (... | 26 | 14 | 26 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1ccc(OC)cc1)CC(O)c1ccccc1 | 14 | 14 | [0.1185432 0.09340821 0.37231161 0.20820313] | [0.11424633 0.23515626 0.8826287 0.45703129] | 13C NMR | 100 MHz | CDCl3 | 211.0, 158.3, 144.2, 136.6, 130.0, 129.8, 129.4, 128.5, 127.6, 125.9, 113.8, 72.4, 55.3, 48.0, 40.8, 35.9, 25.0, 7.8 | null | [(211.0, None, None), (158.3, None, None), (144.2, None, None), (136.6, None, None), (130.0, None, None), (129.8, None, None), (129.4, None, None), (128.5, None, None), (127.6, None, None), (125.9, None, None), (113.8, None, None), (72.4, None, None), (55.3, None, None), (48.0, None, None), (40.8, None, None), (35.9, N... | 22 | 18 | 18 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1ccc(Cl)cc1)CC(O)c1ccccc1 | 14 | 14 | [0.11879597 0.48281252 0.33465075 0.59843753] | [0.11601563 0.62500004 0.88465084 0.82343755] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.33 (m, 4H), 7.30-7.25 (m, 3H), 7.08 (d, J = 8.3 Hz, 2H), 6.29 (s, 1H), 4.88 (t, J = 6.4 Hz, 1H), 2.61-2.56 (m, 1H), 2.53-2.49 (m, 5H), 2.38-2.31 (m, 3H), 1.01 (t, J = 7.3 Hz, 3H) | null | [('m', [], '4H', 7.4, 7.33), ('m', [], '3H', 7.3, 7.25), ('d', ['8.3Hz'], '2H', 7.08, 7.08), ('s', [], '1H', 6.29, 6.29), ('t', ['6.4Hz'], '1H', 4.88, 4.88), ('m', [], '1H', 2.61, 2.56), ('m', [], '5H', 2.53, 2.49), ('m', [], '3H', 2.38, 2.31), ('t', ['7.3Hz'], '3H', 1.01, 1.01)] | 23 | 13 | 23 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1ccc(Cl)cc1)CC(O)c1ccccc1 | 14 | 14 | [0.11879597 0.48281252 0.33465075 0.59843753] | [0.11601563 0.62500004 0.88465084 0.82343755] | 13C NMR | 100 MHz | CDCl3 | 210.7, 144.1, 138.9, 136.6, 132.4, 129.9, 128.5, 128.5, 127.7, 125.9, 72.7, 47.5, 40.6, 35.9, 25.0, 7.8 | null | [(210.7, None, None), (144.1, None, None), (138.9, None, None), (136.6, None, None), (132.4, None, None), (129.9, None, None), (128.5, None, None), (128.5, None, None), (127.7, None, None), (125.9, None, None), (72.7, None, None), (47.5, None, None), (40.6, None, None), (35.9, None, None), (25.0, None, None), (7.8, Non... | 21 | 17 | 16 |
10.1039_c6cc10256e | [N+](c1cccc(/C=C(\CCC(=O)CC)CC(O)c2ccccc2)c1)(=O)[O-] | 15 | 15 | [0.11829045 0.09335938 0.34829966 0.20859375] | [0.11424633 0.23476564 0.8826287 0.45703129] | 1H NMR | 400 MHz | CDCl3 | 8.08-8.05 (m, 1H), 8.00(s, 1H), 7.48-7.47 (m, 2H), 7.41-7.35 (m, 4H), 7.32-7.29 (m, 1H), 6.36 (s, 1H), 4.93 (t, J = 6.5 Hz, 1H), 2.58-2.54 (m, 5H), 2.52-2.46 (m, 1H), 2.40 (q, J =7.3 Hz, 2H), 2.21 (s, 1H), 1.03 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 8.08, 8.05), ('s', [], '1H', 8.0, 8.0), ('m', [], '2H', 7.48, 7.47), ('m', [], '4H', 7.41, 7.35), ('m', [], '1H', 7.32, 7.29), ('s', [], '1H', 6.36, 6.36), ('t', ['6.5Hz'], '1H', 4.93, 4.93), ('m', [], '5H', 2.58, 2.54), ('m', [], '1H', 2.52, 2.46), ('q', ['7.3Hz'], '2H', 2.4, 2.4), ('s', [], '1H', 2.2... | 23 | 15 | 23 |
10.1039_c6cc10256e | [N+](c1cccc(/C=C(\CCC(=O)CC)CC(O)c2ccccc2)c1)(=O)[O-] | 15 | 15 | [0.11829045 0.09335938 0.34829966 0.20859375] | [0.11424633 0.23476564 0.8826287 0.45703129] | 13C NMR | 100 MHz | CDCl3 | 210.4, 148.3, 144.0, 141.3, 139.3, 134.7, 129.3, 128.6, 127.9, 127.3, 125.9, 123.4, 121.5, 72.9, 47.1, 40.4, 36.1, 25.1, 7.8 | null | [(210.4, None, None), (148.3, None, None), (144.0, None, None), (141.3, None, None), (139.3, None, None), (134.7, None, None), (129.3, None, None), (128.6, None, None), (127.9, None, None), (127.3, None, None), (125.9, None, None), (123.4, None, None), (121.5, None, None), (72.9, None, None), (47.1, None, None), (40.4,... | 21 | 19 | 19 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1ccsc1)CC(O)c1ccccc1 | 15 | 15 | [0.11879597 0.48281252 0.29749542 0.59843753] | [0.11475184 0.62500004 0.88212326 0.84687505] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.34 (m, 4H), 7.29-7.26 (m, 2H), 7.11-7.10 (m, 1H), 7.02 (dd, J = 5.0, 1.0 Hz, 1H), 6.32 (s, 1H), 4.86 (dd, J = 8.8, 4.3 Hz, 1H), 2.73-2.68 (m, 1H), 2.60-2.44 (m, 5H), 2.40 (q, J = 7.3 Hz, 2H), 2.28 (s, 1H), 1.04 (t, J = 7.3 Hz, 3H) | null | [('m', [], '4H', 7.4, 7.34), ('m', [], '2H', 7.29, 7.26), ('m', [], '1H', 7.11, 7.1), ('dd', ['5.0Hz', '1.0Hz'], '1H', 7.02, 7.02), ('s', [], '1H', 6.32, 6.32), ('dd', ['8.8Hz', '4.3Hz'], '1H', 4.86, 4.86), ('m', [], '1H', 2.73, 2.68), ('m', [], '5H', 2.6, 2.44), ('q', ['7.3Hz'], '2H', 2.4, 2.4), ('s', [], '1H', 2.28, ... | 22 | 14 | 22 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1ccsc1)CC(O)c1ccccc1 | 15 | 15 | [0.11879597 0.48281252 0.29749542 0.59843753] | [0.11475184 0.62500004 0.88212326 0.84687505] | 13C NMR | 100 MHz | CDCl3 | 210.9, 144.1, 138.2, 137.6, 128.5, 128.4, 127.7, 125.9, 125.3, 123.9, 122.5, 72.4, 48.3, 40.5, 36.0, 25.6, 7.9 | null | [(210.9, None, None), (144.1, None, None), (138.2, None, None), (137.6, None, None), (128.5, None, None), (128.4, None, None), (127.7, None, None), (125.9, None, None), (125.3, None, None), (123.9, None, None), (122.5, None, None), (72.4, None, None), (48.3, None, None), (40.5, None, None), (36.0, None, None), (25.6, N... | 19 | 17 | 17 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1ccccc1)CCO | 16 | 16 | [0.11829045 0.09296876 0.24466912 0.17890626] | [0.11475184 0.20507814 0.88363977 0.37773441] | 1H NMR | 400 MHz | CDCl3 | 7.31 (t, J = 7.5 Hz, 2H), 7.19 (t, J = 7.5 Hz, 3H), 6.39 (s, 1H), 3.79 (t, J = 6.4 Hz, 2H), 2.54 (s, 4H), 2.41 (td, J = 6.4, 0.8 Hz, 2H), 2.35 (q, J = 7.3 Hz, 2H), 1.79 (s, 1H), 1.00 (t, J = 7.3 Hz, 3H) | null | [('t', ['7.5Hz'], '2H', 7.31, 7.31), ('t', ['7.5Hz'], '3H', 7.19, 7.19), ('s', [], '1H', 6.39, 6.39), ('t', ['6.4Hz'], '2H', 3.79, 3.79), ('s', [], '4H', 2.54, 2.54), ('td', ['6.4Hz', '0.8Hz'], '2H', 2.41, 2.41), ('q', ['7.3Hz'], '2H', 2.35, 2.35), ('s', [], '1H', 1.79, 1.79), ('t', ['7.3Hz'], '3H', 1.0, 1.0)] | 20 | 11 | 20 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C\c1ccccc1)CCO | 16 | 16 | [0.11829045 0.09296876 0.24466912 0.17890626] | [0.11475184 0.20507814 0.88363977 0.37773441] | 13C NMR | 100 MHz | CDCl3 | 211.1, 138.1, 137.5, 128.4, 128.3, 128.2, 126.4, 60.9, 40.6, 40.2, 35.7, 24.9, 7.7 | null | [(211.1, None, None), (138.1, None, None), (137.5, None, None), (128.4, None, None), (128.3, None, None), (128.2, None, None), (126.4, None, None), (60.9, None, None), (40.6, None, None), (40.2, None, None), (35.7, None, None), (24.9, None, None), (7.7, None, None)] | 15 | 13 | 13 |
10.1039_c6cc10256e | CCC(=O)CCC(=Cc1ccccc1)CC(O)C(C)C | 16 | 16 | [0.11879597 0.3994141 0.29774817 0.51640628] | [0.11475184 0.54296879 0.88363977 0.7414063 ] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.28 (m, 2H), 7.22-7.18 (m, 3H), 6.41 (s, 1H), 3.58-3.54 (m, 1H), 2.70-2.63 (m, 1H), 2.55-2.51 (m, 2H), 2.49-2.41 (m, 2H), 2.35 (q, J = 7.3 Hz, 2H), 2.14-2.08 (m, 1H), 1.87 (bs, 1H), 1.78-1.70 (m, 1H), 1.02-0.96 (m, 9H) | null | [('m', [], '2H', 7.33, 7.28), ('m', [], '3H', 7.22, 7.18), ('s', [], '1H', 6.41, 6.41), ('m', [], '1H', 3.58, 3.54), ('m', [], '1H', 2.7, 2.63), ('m', [], '2H', 2.55, 2.51), ('m', [], '2H', 2.49, 2.41), ('q', ['7.3Hz'], '2H', 2.35, 2.35), ('m', [], '1H', 2.14, 2.08), ('brs', [], '1H', 1.87, 1.87), ('m', [], '1H', 1.78,... | 26 | 13 | 26 |
10.1039_c6cc10256e | CCC(=O)CCC(=Cc1ccccc1)CC(O)C(C)C | 16 | 16 | [0.11879597 0.3994141 0.29774817 0.51640628] | [0.11475184 0.54296879 0.88363977 0.7414063 ] | 13C NMR | 100 MHz | CDCl3 | 210.8, 139.1, 137.6, 129.2, 128.6, 128.4, 126.6, 74.0, 42.5, 40.8, 35.9, 33.6, 25.0, 18.9, 17.5, 7.8 | null | [(210.8, None, None), (139.1, None, None), (137.6, None, None), (129.2, None, None), (128.6, None, None), (128.4, None, None), (126.6, None, None), (74.0, None, None), (42.5, None, None), (40.8, None, None), (35.9, None, None), (33.6, None, None), (25.0, None, None), (18.9, None, None), (17.5, None, None), (7.8, None, ... | 18 | 15 | 16 |
10.1039_c6cc10256e | CCC(=O)CCC(=Cc1ccccc1)C(C)(O)c1ccccc1 | 16 | 17 | [0.11879597 0.76367195 0.28157171 0.87968753] | [0.11475184 0.09350587 0.88313423 0.29199221] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.51 (m, 2H), 7.35-7.31 (m, 4H), 7.27-7.22 (m, 4H), 6.79 (s, 1H), 3.47 (s, 1H), 2.53-2.46 (m, 1H), 2.37-2.23 (m, 3H), 2.08 (q, J = 7.3 Hz, 2H), 1.76 (s, 3H), 0.88 (t, J = 7.3 Hz, 3H) | null | [('m', [], '2H', 7.53, 7.51), ('m', [], '4H', 7.35, 7.31), ('m', [], '4H', 7.27, 7.22), ('s', [], '1H', 6.79, 6.79), ('s', [], '1H', 3.47, 3.47), ('m', [], '1H', 2.53, 2.46), ('m', [], '3H', 2.37, 2.23), ('q', ['7.3Hz'], '2H', 2.08, 2.08), ('s', [], '3H', 1.76, 1.76), ('t', ['7.3Hz'], '3H', 0.88, 0.88)] | 24 | 13 | 24 |
10.1039_c6cc10256e | CCC(=O)CCC(=Cc1ccccc1)C(C)(O)c1ccccc1 | 16 | 17 | [0.11879597 0.76367195 0.28157171 0.87968753] | [0.11475184 0.09350587 0.88313423 0.29199221] | 13C NMR | 100 MHz | CDCl3 | 212.6, 129.2, 128.5, 128.5, 128.3, 128.2, 127.0, 126.9, 125.9, 125.7, 125.2, 93.6, 41.1, 35.6, 29.9, 21.9, 7.8 | null | [(212.6, None, None), (129.2, None, None), (128.5, None, None), (128.5, None, None), (128.3, None, None), (128.2, None, None), (127.0, None, None), (126.9, None, None), (125.9, None, None), (125.7, None, None), (125.2, None, None), (93.6, None, None), (41.1, None, None), (35.6, None, None), (29.9, None, None), (21.9, N... | 21 | 17 | 17 |
10.1039_c6cc10256e | Cc1ccc(S(=O)(=O)NC/C(CCC(CC)=O)=C/c2ccccc2)cc1 | 17 | 17 | [0.11955423 0.3136719 0.28157171 0.40039066] | [0.11475184 0.42734377 0.8826287 0.64921878] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 8.2 Hz, 2H), 7.31-7.27 (m, 4H), 7.23-7.19 (m, 1H), 7.08 (d, J = 7.3 Hz, 2H), 6.37 (s, 1H), 4.93 (t, J = 5.6 Hz, 1H), 3.64-3.62 (m, 2H), 2.51-2.45 (m, 4H), 2.41 (s, 3H), 2.33 (q, J = 7.3 Hz, 2H), 0.99 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.77, 7.77), ('m', [], '4H', 7.31, 7.27), ('m', [], '1H', 7.23, 7.19), ('d', ['7.3Hz'], '2H', 7.08, 7.08), ('s', [], '1H', 6.37, 6.37), ('t', ['5.6Hz'], '1H', 4.93, 4.93), ('m', [], '2H', 3.64, 3.62), ('m', [], '4H', 2.51, 2.45), ('s', [], '3H', 2.41, 2.41), ('q', ['7.3Hz'], '2H', 2.33, 2.33), (... | 25 | 13 | 25 |
10.1039_c6cc10256e | Cc1ccc(S(=O)(=O)NC/C(CCC(CC)=O)=C/c2ccccc2)cc1 | 17 | 17 | [0.11955423 0.3136719 0.28157171 0.40039066] | [0.11475184 0.42734377 0.8826287 0.64921878] | 13C NMR | 100 MHz | CDCl3 | 210.9, 143.6, 137.2, 136.6, 136.2, 129.8, 129.6, 128.5, 128.4, 127.3, 127.1, 49.6, 40.3, 35.8, 22.8, 21.6, 7.8 | null | [(210.9, None, None), (143.6, None, None), (137.2, None, None), (136.6, None, None), (136.2, None, None), (129.8, None, None), (129.6, None, None), (128.5, None, None), (128.4, None, None), (127.3, None, None), (127.1, None, None), (49.6, None, None), (40.3, None, None), (35.8, None, None), (22.8, None, None), (21.6, N... | 21 | 17 | 17 |
10.1039_c6cc10256e | N#CCC/C(=C\c1ccccc1)CC(O)c1ccccc1 | 17 | 17 | [0.1185432 0.67421877 0.300023 0.76015627] | [0.11525736 0.78671881 0.88363977 0.90703128] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.38 (m, 4H), 7.36-7.29 (m, 3H), 7.27-7.25 (m, 1H), 7.17-7.15 (m, 2H), 6.51 (s, 1H), 4.90 (t, J = 6.1 Hz, 1H), 2.71-2.64 (m, 1H), 2.62-2.60 (m, 2H), 2.56-2.49 (m, 1H), 2.45-2.41 (m, 2H), 2.22 (s, 1H) | null | [('m', [], '4H', 7.41, 7.38), ('m', [], '3H', 7.36, 7.29), ('m', [], '1H', 7.27, 7.25), ('m', [], '2H', 7.17, 7.15), ('s', [], '1H', 6.51, 6.51), ('t', ['6.1Hz'], '1H', 4.9, 4.9), ('m', [], '1H', 2.71, 2.64), ('m', [], '2H', 2.62, 2.6), ('m', [], '1H', 2.56, 2.49), ('m', [], '2H', 2.45, 2.41), ('s', [], '1H', 2.22, 2.2... | 19 | 12 | 19 |
10.1039_c6cc10256e | N#CCC/C(=C\c1ccccc1)CC(O)c1ccccc1 | 17 | 17 | [0.1185432 0.67421877 0.300023 0.76015627] | [0.11525736 0.78671881 0.88363977 0.90703128] | 13C NMR | 100 MHz | CDCl3 | 143.9, 136.9, 135.4, 131.9, 128.7, 128.5, 127.9, 127.1, 125.8, 119.4, 73.4, 46.3, 26.9, 15.9 | null | [(143.9, None, None), (136.9, None, None), (135.4, None, None), (131.9, None, None), (128.7, None, None), (128.5, None, None), (127.9, None, None), (127.1, None, None), (125.8, None, None), (119.4, None, None), (73.4, None, None), (46.3, None, None), (26.9, None, None), (15.9, None, None)] | 19 | 15 | 14 |
10.1039_c6cc10256e | OC(/C(=C/c1ccccc1)c1ccccc1)c1ccccc1 | 18 | 18 | [0.11879597 0.18281251 0.28207722 0.27070313] | [0.11551012 0.29492189 0.88363977 0.4683594 ] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.26 (m, 5H), 7.23-7.21(m, 3H), 7.10-7.08 (m, 3H), 6.97-6.93 (m, 4H), 6.88 (s, 1H), 5.56 (s, 1H), 2.18 (s, 1H) | null | [('m', [], '5H', 7.35, 7.26), ('m', [], '3H', 7.23, 7.21), ('m', [], '3H', 7.1, 7.08), ('m', [], '4H', 6.97, 6.93), ('s', [], '1H', 6.88, 6.88), ('s', [], '1H', 5.56, 5.56), ('s', [], '1H', 2.18, 2.18)] | 18 | 12 | 18 |
10.1039_c6cc10256e | OC(/C(=C/c1ccccc1)c1ccccc1)c1ccccc1 | 18 | 18 | [0.11879597 0.18281251 0.28207722 0.27070313] | [0.11551012 0.29492189 0.88363977 0.4683594 ] | 13C NMR | 100 MHz | CDCl3 | 144.0, 141.8, 138.1, 136.5, 129.5, 129.4, 128.6, 128.4, 128.0, 127.8, 127.5, 127.3, 127.0, 126.9, 79.3 | null | [(144.0, None, None), (141.8, None, None), (138.1, None, None), (136.5, None, None), (129.5, None, None), (129.4, None, None), (128.6, None, None), (128.4, None, None), (128.0, None, None), (127.8, None, None), (127.5, None, None), (127.3, None, None), (127.0, None, None), (126.9, None, None), (79.3, None, None)] | 21 | 15 | 15 |
10.1039_c6cc10256e | CCc1ccc(/C(=C\c2ccccc2)C(O)c2ccccc2)cc1 | 18 | 18 | [0.11904872 0.49101566 0.28131894 0.61445317] | [0.11475184 0.64140628 0.8826287 0.83984383] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.23 (m, 5H), 7.09-7.05 (m, 3H), 7.03 (d, J = 8.1 Hz, 2H), 6.96-6.94 (m, 2H), 6.84 (d, J = 8.1 Hz, 2H), 6.80 (s, 1H), 5.53 (s, 1H), 2.59 (q, J = 7.5 Hz, 2H), 2.12 (s, 1H), 1.19 (t, J = 7.5 Hz, 3H) | null | [('m', [], '5H', 7.36, 7.23), ('m', [], '3H', 7.09, 7.05), ('d', ['8.1Hz'], '2H', 7.03, 7.03), ('m', [], '2H', 6.96, 6.94), ('d', ['8.1Hz'], '2H', 6.84, 6.84), ('s', [], '1H', 6.8, 6.8), ('s', [], '1H', 5.53, 5.53), ('q', ['7.5Hz'], '2H', 2.59, 2.59), ('s', [], '1H', 2.12, 2.12), ('t', ['7.5Hz'], '3H', 1.19, 1.19)] | 22 | 13 | 22 |
10.1039_c6cc10256e | CCc1ccc(/C(=C\c2ccccc2)C(O)c2ccccc2)cc1 | 18 | 18 | [0.11904872 0.49101566 0.28131894 0.61445317] | [0.11475184 0.64140628 0.8826287 0.83984383] | 13C NMR | 100 MHz | CDCl3 | 144.0, 143.5, 142.0, 136.7, 135.2, 129.4, 129.4, 128.4, 128.1, 128.0, 127.7, 127.3, 126.9, 126.9, 79.2, 28.6, 15.4 | null | [(144.0, None, None), (143.5, None, None), (142.0, None, None), (136.7, None, None), (135.2, None, None), (129.4, None, None), (129.4, None, None), (128.4, None, None), (128.1, None, None), (128.0, None, None), (127.7, None, None), (127.3, None, None), (126.9, None, None), (126.9, None, None), (79.2, None, None), (28.6... | 23 | 17 | 17 |
10.1039_c6cc10256e | [N+](c1cccc(/C(=C\c2ccccc2)C(O)c2ccccc2)c1)(=O)[O-] | 19 | 19 | [0.11904872 0.09169922 0.28131894 0.1879883 ] | [0.11424633 0.21523439 0.88363977 0.41289066] | 1H NMR | 400 MHz | CDCl3 | 8.08-8.05 (m, 1H), 7.87 (t, J = 1.9 Hz, 1H), 7.34-7.27 (m, 6H), 7.22-7.20 (m, 1H), 7.12-7.11 (m, 3H), 7.02 (s, 1H), 6.94-6.91 (m, 2H), 5.60 (s, 1H), 2.39 (s, 1H) | null | [('m', [], '1H', 8.08, 8.05), ('t', ['1.9Hz'], '1H', 7.87, 7.87), ('m', [], '6H', 7.34, 7.27), ('m', [], '1H', 7.22, 7.2), ('m', [], '3H', 7.12, 7.11), ('s', [], '1H', 7.02, 7.02), ('m', [], '2H', 6.94, 6.91), ('s', [], '1H', 5.6, 5.6), ('s', [], '1H', 2.39, 2.39)] | 17 | 13 | 17 |
10.1039_c6cc10256e | [N+](c1cccc(/C(=C\c2ccccc2)C(O)c2ccccc2)c1)(=O)[O-] | 19 | 19 | [0.11904872 0.09169922 0.28131894 0.1879883 ] | [0.11424633 0.21523439 0.88363977 0.41289066] | 13C NMR | 100 MHz | CDCl3 | 148.2, 141.6, 141.0, 140.0, 136.3, 135.5, 129.4, 129.2, 129.2, 128.6, 128.3, 128.2, 127.5, 126.7, 124.6, 122.3, 78.9 | null | [(148.2, None, None), (141.6, None, None), (141.0, None, None), (140.0, None, None), (136.3, None, None), (135.5, None, None), (129.4, None, None), (129.2, None, None), (129.2, None, None), (128.6, None, None), (128.3, None, None), (128.2, None, None), (127.5, None, None), (126.7, None, None), (124.6, None, None), (122... | 21 | 17 | 17 |
10.1039_c6cc10256e | OC/C(=C/c1ccccc1)c1ccccc1 | 19 | 19 | [0.11904872 0.43671876 0.25528495 0.50546877] | [0.11475184 0.52890627 0.8826287 0.7023438 ] | 13C NMR | 100 MHz | CDCl3 | 141.6, 138.6, 136.5, 129.3, 128.9, 128.8, 128.0, 127.6, 126.9, 126.6, 68.6 | null | [(141.6, None, None), (138.6, None, None), (136.5, None, None), (129.3, None, None), (128.9, None, None), (128.8, None, None), (128.0, None, None), (127.6, None, None), (126.9, None, None), (126.6, None, None), (68.6, None, None)] | 15 | 11 | 11 |
10.1039_c6cc10256e | CCCC(O)/C(=C/c1ccccc1)c1ccccc1 | 19 | 19 | [0.1185432 0.7257813 0.30406713 0.81328128] | [0.11551012 0.83750006 0.88363977 0.90625008] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.30 (m, 3H), 7.20-7.078 (m, 2H), 7.10-7.07 (m, 3H), 6.94-6.91 (m, 2H), 6.66 (s, 1H), 4.47 (s, 1H), 1.76 (s, 1H), 1.55-1.35 (m, 4H), 0.91 (t, J = 6.4 Hz, 3H) | null | [('m', [], '3H', 7.36, 7.3), ('m', [], '2H', 7.2, 7.08), ('m', [], '3H', 7.1, 7.07), ('m', [], '2H', 6.94, 6.91), ('s', [], '1H', 6.66, 6.66), ('s', [], '1H', 4.47, 4.47), ('s', [], '1H', 1.76, 1.76), ('m', [], '4H', 1.55, 1.35), ('t', ['6.4Hz'], '3H', 0.91, 0.91)] | 20 | 12 | 20 |
10.1039_c6cc10256e | CCCC(O)/C(=C/c1ccccc1)c1ccccc1 | 19 | 19 | [0.1185432 0.7257813 0.30406713 0.81328128] | [0.11551012 0.83750006 0.88363977 0.90625008] | 13C NMR | 100 MHz | CDCl3 | 145.1, 138.6, 136.7, 129.4, 129.3, 128.7, 128.0, 127.4, 126.9, 126.8, 77.3, 37.8, 19.1, 14.0 | null | [(145.1, None, None), (138.6, None, None), (136.7, None, None), (129.4, None, None), (129.3, None, None), (128.7, None, None), (128.0, None, None), (127.4, None, None), (126.9, None, None), (126.8, None, None), (77.3, None, None), (37.8, None, None), (19.1, None, None), (14.0, None, None)] | 18 | 14 | 14 |
10.1039_c6cc10256e | [N+](c1cccc(/C(=C\c2ccccc2)CCO)c1)(=O)[O-] | 20 | 20 | [0.11955423 0.20898439 0.2851103 0.28476565] | [0.11475184 0.31250002 0.8826287 0.4835938 ] | 1H NMR | 400 MHz | CDCl3 | 8.13-8.08 (m, 2H), 7.50-7.41 (m, 2H), 7.12-7.10 (m, 3H), 6.91-6.89 (m, 2H), 6.68 (s, 1H), 3.70 (t, J = 6.4 Hz, 2H), 2.82(t, J = 6.4, 1.0Hz, 2H), 1.44 (s, 1H) | null | [('m', [], '2H', 8.13, 8.08), ('m', [], '2H', 7.5, 7.41), ('m', [], '3H', 7.12, 7.1), ('m', [], '2H', 6.91, 6.89), ('s', [], '1H', 6.68, 6.68), ('t', ['6.4Hz'], '2H', 3.7, 3.7), ('t', ['6.4Hz', '1.0Hz'], '2H', 2.82, 2.82), ('s', [], '1H', 1.44, 1.44)] | 15 | 11 | 15 |
10.1039_c6cc10256e | [N+](c1cccc(/C(=C\c2ccccc2)CCO)c1)(=O)[O-] | 20 | 20 | [0.11955423 0.20898439 0.2851103 0.28476565] | [0.11475184 0.31250002 0.8826287 0.4835938 ] | 13C NMR | 100 MHz | CDCl3 | 148.6, 142.5, 136.8, 136.1, 135.4, 130.8, 129.6, 129.1, 128.2, 127.2, 123.6, 122.3, 60.5, 42.9 | null | [(148.6, None, None), (142.5, None, None), (136.8, None, None), (136.1, None, None), (135.4, None, None), (130.8, None, None), (129.6, None, None), (129.1, None, None), (128.2, None, None), (127.2, None, None), (123.6, None, None), (122.3, None, None), (60.5, None, None), (42.9, None, None)] | 16 | 14 | 14 |
10.1039_c6cc10256e | OC(C/C(=C/c1ccccc1)c1ccccc1)c1ccccc1 | 20 | 20 | [0.1185432 0.5070313 0.29597887 0.59453128] | [0.11525736 0.6195313 0.88363977 0.81718753] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.31 (m, 6H), 7.30-7.25 (m, 2H), 7.23-7.21 (m, 2H), 7.09-7.07 (m, 3H), 6.93-6.91 (m, 2H), 6.50 (s, 1H), 4.67-4.63 (m, 1H), 2.98-2.85 (m, 2H), 2.08 (d, J = 2.4 Hz, 1H) | null | [('m', [], '6H', 7.36, 7.31), ('m', [], '2H', 7.3, 7.25), ('m', [], '2H', 7.23, 7.21), ('m', [], '3H', 7.09, 7.07), ('m', [], '2H', 6.93, 6.91), ('s', [], '1H', 6.5, 6.5), ('m', [], '1H', 4.67, 4.63), ('m', [], '2H', 2.98, 2.85), ('d', ['2.4Hz'], '1H', 2.08, 2.08)] | 20 | 13 | 20 |
10.1039_c6cc10256e | OC(C/C(=C/c1ccccc1)c1ccccc1)c1ccccc1 | 20 | 20 | [0.1185432 0.5070313 0.29597887 0.59453128] | [0.11525736 0.6195313 0.88363977 0.81718753] | 13C NMR | 100 MHz | CDCl3 | 144.0, 140.3, 139.1, 136.9, 129.9,129.2, 128.8, 128.8, 128.4, 127.9, 127.6, 127.4, 126.6, 126.0, 71.5, 51.0 | null | [(144.0, None, None), (140.3, None, None), (139.1, None, None), (136.9, None, None), (129.9, None, None), (129.2, None, None), (128.8, None, None), (128.8, None, None), (128.4, None, None), (127.9, None, None), (127.6, None, None), (127.4, None, None), (126.6, None, None), (126.0, None, None), (71.5, None, None), (51.0... | 22 | 16 | 16 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C(\CO)c1ccccc1)c1ccccc1 | 21 | 21 | [0.11879597 0.09160156 0.25528495 0.22890627] | [0.11525736 0.25468751 0.88363977 0.45000003] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.36 (m, 4H), 7.32-7.28 (m, 4H), 7.26-7.24 (m, 2H), 4.14 (s, 2H), 2.51 (t, J = 7.4 Hz, 2H), 2.25 (t, J = 8.2 Hz, 2H), 2.16 (q, J = 7.3 Hz, 2H), 1.33 (bs, 1H), 0.88 (t, J = 7.3 Hz, 3H) | null | [('m', [], '4H', 7.42, 7.36), ('m', [], '4H', 7.32, 7.28), ('m', [], '2H', 7.26, 7.24), ('s', [], '2H', 4.14, 4.14), ('t', ['7.4Hz'], '2H', 2.51, 2.51), ('t', ['8.2Hz'], '2H', 2.25, 2.25), ('q', ['7.3Hz'], '2H', 2.16, 2.16), ('brs', [], '1H', 1.33, 1.33), ('t', ['7.3Hz'], '3H', 0.88, 0.88)] | 22 | 12 | 22 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C(\CO)c1ccccc1)c1ccccc1 | 21 | 21 | [0.11879597 0.09160156 0.25528495 0.22890627] | [0.11525736 0.25468751 0.88363977 0.45000003] | 13C NMR | 100 MHz | CDCl3 | 210.4, 140.2, 140.1, 139.9, 138.0, 128.8, 128.6, 128.3, 127.2, 64.4, 40.7, 35.6, 29.4, 7.6 | null | [(210.4, None, None), (140.2, None, None), (140.1, None, None), (139.9, None, None), (138.0, None, None), (128.8, None, None), (128.6, None, None), (128.3, None, None), (127.2, None, None), (64.4, None, None), (40.7, None, None), (35.6, None, None), (29.4, None, None), (7.6, None, None)] | 20 | 16 | 14 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C(\CCO)c1ccccc1)c1ccccc1 | 21 | 21 | [0.1185432 0.47500002 0.2537684 0.61406253] | [0.11475184 0.6398438 0.88363977 0.83671878] | 1H NMR | 400 MHz | CDCl3 | 7.39 (t, J = 7.2 Hz, 4H), 7.30(t, J = 7.7 Hz, 2H), 7.25 (d, J = 7.2 Hz, 4H), 3.44 (t, J = 6.6 Hz, 2H), 2.50-2.45 (m, 4H), 2.27-2.23 (m, 2H), 2.18 (q, J = 7.2 Hz, 2H), 1.66 (s, 1H), 0.90 (t, J = 7.2 Hz, 3H) | null | [('t', ['7.2Hz'], '4H', 7.39, 7.39), ('t', ['7.7Hz'], '2H', 7.3, 7.3), ('d', ['7.2Hz'], '4H', 7.25, 7.25), ('t', ['6.6Hz'], '2H', 3.44, 3.44), ('m', [], '4H', 2.5, 2.45), ('m', [], '2H', 2.27, 2.23), ('q', ['7.2Hz'], '2H', 2.18, 2.18), ('s', [], '1H', 1.66, 1.66), ('t', ['7.2Hz'], '3H', 0.9, 0.9)] | 24 | 13 | 24 |
10.1039_c6cc10256e | CCC(=O)CC/C(=C(\CCO)c1ccccc1)c1ccccc1 | 21 | 21 | [0.1185432 0.47500002 0.2537684 0.61406253] | [0.11475184 0.6398438 0.88363977 0.83671878] | 13C NMR | 100 MHz | CDCl3 | 210.9, 141.6, 141.4, 139.4, 135.5, 128.9, 128.5, 128.5, 126.9, 126.9, 60.9, 40.9, 38.6, 35.7, 29.9, 7.7 | null | [(210.9, None, None), (141.6, None, None), (141.4, None, None), (139.4, None, None), (135.5, None, None), (128.9, None, None), (128.5, None, None), (128.5, None, None), (126.9, None, None), (126.9, None, None), (60.9, None, None), (40.9, None, None), (38.6, None, None), (35.7, None, None), (29.9, None, None), (7.7, Non... | 21 | 17 | 16 |
10.1039_c6cc10256e | CCC(=O)CCC(=C(CC(O)c1ccccc1)c1ccccc1)c1ccccc1 | 22 | 22 | [0.1167739 0.09218751 0.29623164 0.23164063] | [0.11424633 0.25703126 0.8826287 0.48085939] | 1H NMR | 400 MHz | CDCl3 | 7.38 (t, J = 7.3 Hz, 2H), 7.31-7.22 (m, 6H), 7.19-7.15 (m, 3H), 7.07 (d, J = 7.3 Hz, 2H), 7.00 (d, J = 6.8 Hz, 2H), 4.39 (dd, J = 8.7, 5.5 Hz, 1H), 2.72-2.68 (m, 1H), 2.55-2.51 (m, 1H), 2.50-2.39 (m, 2H), 2.19 (t, J = 7.4 Hz, 2H), 2.11 (q, J = 7.3 Hz, 2H), 0.85 (t, J = 7.3 Hz, 3H) | null | [('t', ['7.3Hz'], '2H', 7.38, 7.38), ('m', [], '6H', 7.31, 7.22), ('m', [], '3H', 7.19, 7.15), ('d', ['7.3Hz'], '2H', 7.07, 7.07), ('d', ['6.8Hz'], '2H', 7.0, 7.0), ('dd', ['8.7Hz', '5.5Hz'], '1H', 4.39, 4.39), ('m', [], '1H', 2.72, 2.68), ('m', [], '1H', 2.55, 2.51), ('m', [], '2H', 2.5, 2.39), ('t', ['7.4Hz'], '2H', ... | 28 | 16 | 27 |
10.1039_c6cc10256e | CCC(=O)CCC(=C(CC(O)c1ccccc1)c1ccccc1)c1ccccc1 | 22 | 22 | [0.1167739 0.09218751 0.29623164 0.23164063] | [0.11424633 0.25703126 0.8826287 0.48085939] | 13C NMR | 100 MHz | CDCl3 | 210.9, 144.2, 141.5, 141.1, 139.9, 135.3, 129.1, 128.7, 128.5, 128.3, 128.2, 127.3, 126.9, 126.7, 125.9, 72.1, 45.2, 40.7, 35.6, 29.9, 7.6 | null | [(210.9, None, None), (144.2, None, None), (141.5, None, None), (141.1, None, None), (139.9, None, None), (135.3, None, None), (129.1, None, None), (128.7, None, None), (128.5, None, None), (128.3, None, None), (128.2, None, None), (127.3, None, None), (126.9, None, None), (126.7, None, None), (125.9, None, None), (72.... | 27 | 21 | 21 |
10.1039_c6cc10256e | [C-]#[N+]CC/C(=C(\CCO)c1ccccc1)c1ccccc1 | 23 | 23 | [0.11904872 0.09194337 0.28536307 0.20996096] | [0.11525736 0.23476564 0.88363977 0.40703128] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.40 (m, 4H), 7.34-7.33 (m, 2H), 7.29-7.27 (m, 4H), 3.45 (t, J = 6.5 Hz, 2H),2.54 (t, J = 7.2 Hz, 2H), 2.49 (t, J = 6.5 Hz, 2H), 2.12 (t, J = 7.2 Hz, 2H), 1.11 (s, 1H) | null | [('m', [], '4H', 7.43, 7.4), ('m', [], '2H', 7.34, 7.33), ('m', [], '4H', 7.29, 7.27), ('t', ['6.5Hz'], '2H', 3.45, 3.45), ('t', ['7.2Hz'], '2H', 2.54, 2.54), ('t', ['6.5Hz'], '2H', 2.49, 2.49), ('t', ['7.2Hz'], '2H', 2.12, 2.12), ('s', [], '1H', 1.11, 1.11)] | 19 | 11 | 19 |
10.1039_c6cc10256e | [C-]#[N+]CC/C(=C(\CCO)c1ccccc1)c1ccccc1 | 23 | 23 | [0.11904872 0.09194337 0.28536307 0.20996096] | [0.11525736 0.23476564 0.88363977 0.40703128] | 13C NMR | 100 MHz | CDCl3 | 140.8, 139.8, 138.5, 136.6, 128.9, 128.8, 128.6, 127.5, 127.3, 119.4, 60.7, 38.7, 31.0, 16.1 | null | [(140.8, None, None), (139.8, None, None), (138.5, None, None), (136.6, None, None), (128.9, None, None), (128.8, None, None), (128.6, None, None), (127.5, None, None), (127.3, None, None), (119.4, None, None), (60.7, None, None), (38.7, None, None), (31.0, None, None), (16.1, None, None)] | 19 | 15 | 14 |
10.1039_c6cc10256e | [C-]#[N+]CC/C(=C(\CCO)c1cccc([N+](=O)[O-])c1)c1ccccc1 | 23 | 23 | [0.11955423 0.42890626 0.28536307 0.55546878] | [0.11525736 0.58203129 0.8826287 0.7804688 ] | 1H NMR | 400 MHz | CDCl3 | 8.22(m, 2H), 7.72-7.70 (m, 1H), 7.62 (t, J = 7.7 Hz, 1H), 7.44 (t, J = 7.7 Hz, 2H), 7.38-7.34 (m, 1H), 7.31-7.28 (m, 2H), 3.44 (t, J = 6.6 Hz, 2H), 2.51 (q, J = 6.8 Hz, 4H), 2.14 (t, J = 6.9 Hz, 2H), 1.59 (s, 1H) | null | [('m', [], '2H', 8.22, 8.22), ('m', [], '1H', 7.72, 7.7), ('t', ['7.7Hz'], '1H', 7.62, 7.62), ('t', ['7.7Hz'], '2H', 7.44, 7.44), ('m', [], '1H', 7.38, 7.34), ('m', [], '2H', 7.31, 7.28), ('t', ['6.6Hz'], '2H', 3.44, 3.44), ('q', ['6.8Hz'], '4H', 2.51, 2.51), ('t', ['6.9Hz'], '2H', 2.14, 2.14), ('s', [], '1H', 1.59, 1.... | 18 | 12 | 18 |
10.1039_c6cc10256e | [C-]#[N+]CC/C(=C(\CCO)c1cccc([N+](=O)[O-])c1)c1ccccc1 | 23 | 23 | [0.11955423 0.42890626 0.28536307 0.55546878] | [0.11525736 0.58203129 0.8826287 0.7804688 ] | 13C NMR | 100 MHz | CDCl3 | 148.5, 142.6, 138.9, 138.2, 136.6, 135.3, 129.8, 129.0, 128.7, 127.9, 123.6, 122.4, 119.1, 60.1, 38.4, 31.0, 16.0 | null | [(148.5, None, None), (142.6, None, None), (138.9, None, None), (138.2, None, None), (136.6, None, None), (135.3, None, None), (129.8, None, None), (129.0, None, None), (128.7, None, None), (127.9, None, None), (123.6, None, None), (122.4, None, None), (119.1, None, None), (60.1, None, None), (38.4, None, None), (31.0,... | 19 | 17 | 17 |
10.1039_c6cc10256e | [C-]#[N+]CC/C(=C(\CCO)c1ccc(Cl)cc1)c1ccccc1 | 24 | 24 | [0.11930148 0.0919922 0.28536307 0.22832032] | [0.11525736 0.25468751 0.88363977 0.42656253] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.38 (m, 4H), 7.35-7.31 (m, 1H), 7.28-7.23 (m, 4H), 3.44 (t, J = 6.6 Hz, 2H), 2.51 (t, J = 7.0 Hz, 2H), 2.46 (t, J = 6.6 Hz, 2H), 2.12 (t, J = 7.0 Hz, 2H), 1.11 (s, 1H) | null | [('m', [], '4H', 7.43, 7.38), ('m', [], '1H', 7.35, 7.31), ('m', [], '4H', 7.28, 7.23), ('t', ['6.6Hz'], '2H', 3.44, 3.44), ('t', ['7.0Hz'], '2H', 2.51, 2.51), ('t', ['6.6Hz'], '2H', 2.46, 2.46), ('t', ['7.0Hz'], '2H', 2.12, 2.12), ('s', [], '1H', 1.11, 1.11)] | 18 | 10 | 18 |
10.1039_c6cc10256e | [C-]#[N+]CC/C(=C(\CCO)c1ccc(OC)cc1)c1ccccc1 | 24 | 24 | [0.11904872 0.44921879 0.28536307 0.59609377] | [0.11525736 0.62265627 0.8826287 0.82109378] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.38 (m, 2H), 7.34-7.30 (m, 1H), 7.27-7.25 (m, 2H), 7.21-7.18 (m, 2H), 6.96-6.93 (m, 2H), 3.84 (s, 3H), 3.45 (t, J = 6.4 Hz, 2H), 2.55 (t, J = 7.2 Hz, 2H), 2.46 (t, J = 6.4 Hz, 2H), 2.12 (t, J = 7.2 Hz, 2H), 1.09 (s, 1H) | null | [('m', [], '2H', 7.42, 7.38), ('m', [], '1H', 7.34, 7.3), ('m', [], '2H', 7.27, 7.25), ('m', [], '2H', 7.21, 7.18), ('m', [], '2H', 6.96, 6.93), ('s', [], '3H', 3.84, 3.84), ('t', ['6.4Hz'], '2H', 3.45, 3.45), ('t', ['7.2Hz'], '2H', 2.55, 2.55), ('t', ['6.4Hz'], '2H', 2.46, 2.46), ('t', ['7.2Hz'], '2H', 2.12, 2.12), ('... | 21 | 11 | 21 |
10.1039_c6cc10256e | [C-]#[N+]CC/C(=C(\CCO)c1ccc(OC)cc1)c1ccccc1 | 24 | 24 | [0.11904872 0.44921879 0.28536307 0.59609377] | [0.11525736 0.62265627 0.8826287 0.82109378] | 13C NMR | 100 MHz | CDCl3 | 158.8, 140.0, 138.1, 136.6, 132.9, 129.7, 128.9, 127.4, 119.4, 114.2, 60.8, 55.4, 38.8, 31.0, 16.1 | null | [(158.8, None, None), (140.0, None, None), (138.1, None, None), (136.6, None, None), (132.9, None, None), (129.7, None, None), (128.9, None, None), (127.4, None, None), (119.4, None, None), (114.2, None, None), (60.8, None, None), (55.4, None, None), (38.8, None, None), (31.0, None, None), (16.1, None, None)] | 20 | 16 | 15 |
10.1021_acs.orglett.1c02576 | C(=O)(/C=C1/CCC(=O)N1)OCc1ccccc1 | 14 | 14 | [0.75502077 0.73437507 0.84449651 0.80000004] | [0.14802163 0.70625004 0.85112439 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 9.86 (brs, 1H), 7.40-7.29 (m, 5H), 5.16 (s, 2H), 5.07 (t, J = 1.4 Hz, 1H), 2.91-2.83 (m, 2H), 2.56-2.48 (m, 2H) | null | [('brs', [], '1H', 9.86, 9.86), ('m', [], '5H', 7.4, 7.29), ('s', [], '2H', 5.16, 5.16), ('t', ['1.4Hz'], '1H', 5.07, 5.07), ('m', [], '2H', 2.91, 2.83), ('m', [], '2H', 2.56, 2.48)] | 13 | 8 | 13 |
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