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_c8cc02589d | C=CC1(C)CC2=C(CC(C)(C)CC2=O)O1 | 16 | 16 | [0.15588498 0.12753907 0.3178506 0.23925783] | [0.14372375 0.25996094 0.66389314 0.27363282] | 13C NMR | 100 MHz | CDCl3 | 195.0, 175.0, 140.7, 113.1, 110.9, 91.4, 50.9, 37.9, 37.8, 34.1, 28.7, 28.6, 26.4 | null | [(195.0, None, None), (175.0, None, None), (140.7, None, None), (113.1, None, None), (110.9, None, None), (91.4, None, None), (50.9, None, None), (37.9, None, None), (37.8, None, None), (34.1, None, None), (28.7, None, None), (28.6, None, None), (26.4, None, None)] | 13 | 12 | 13 |
10.1039_c8cc02589d | C=C=C(CC1(C)C(=O)CCCC1=O)c1ccccc1 | 16 | 16 | [0.14676406 0.51914065 0.28081409 0.64804693] | [0.14261818 0.67109379 0.6655515 0.68515631] | 1H NMR | 400 MHz | CDCl3 | 7.37 (d, J = 8.0 Hz, 2H), 7.29 (dd, J = 8.0, 7.2 Hz, 2H), 7.19 (t, J = 7.2 Hz, 1H), 5.00 (t, J = 4.0 Hz, 2H), 3.02 (t, J = 4.0 Hz, 2H), 2.74 (dt, J = 16.8, 7.6 Hz, 2H), 2.63 (dt, J = 16.8, 6.0 Hz, 2H), 2.12-2.02 (m, 2H), 1.40 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.37, 7.37), ('dd', ['8.0Hz', '7.2Hz'], '2H', 7.29, 7.29), ('t', ['7.2Hz'], '1H', 7.19, 7.19), ('t', ['4.0Hz'], '2H', 5.0, 5.0), ('t', ['4.0Hz'], '2H', 3.02, 3.02), ('dt', ['16.8Hz', '7.6Hz'], '2H', 2.74, 2.74), ('dt', ['16.8Hz', '6.0Hz'], '2H', 2.63, 2.63), ('m', [], '2H', 2.12, 2.02), ('s', []... | 18 | 8 | 18 |
10.1039_c8cc02589d | C=C=C(CC1(C)C(=O)CCCC1=O)c1ccccc1 | 16 | 16 | [0.14676406 0.51914065 0.28081409 0.64804693] | [0.14261818 0.67109379 0.6655515 0.68515631] | 13C NMR | 100 MHz | CDCl3 | 209.8, 208.7, 135.9, 128.3, 126.9, 126.1, 102.5, 81.2, 63.8, 37.7, 34.4, 25.6, 17.5 | null | [(209.8, None, None), (208.7, None, None), (135.9, None, None), (128.3, None, None), (126.9, None, None), (126.1, None, None), (102.5, None, None), (81.2, None, None), (63.8, None, None), (37.7, None, None), (34.4, None, None), (25.6, None, None), (17.5, None, None)] | 17 | 13 | 13 |
10.1039_c8cc02589d | c1(C(=C=C)CC(C#N)C#N)ccccc1 | 18 | 18 | [0.14676406 0.17529299 0.26588894 0.27460938] | [0.14372375 0.29062502 0.6655515 0.3046875 ] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.27 (m, 5H), 5.44 (t, J = 3.6 Hz, 2H), 3.94 (t, J = 7.2 Hz, 1H), 3.15 (dt, J = 7.2, 3.6 Hz, 2H) | null | [('m', [], '5H', 7.42, 7.27), ('t', ['3.6Hz'], '2H', 5.44, 5.44), ('t', ['7.2Hz'], '1H', 3.94, 3.94), ('dt', ['7.2Hz', '3.6Hz'], '2H', 3.15, 3.15)] | 10 | 6 | 10 |
10.1039_c8cc02589d | c1(C(=C=C)CC(C#N)C#N)ccccc1 | 18 | 18 | [0.14676406 0.17529299 0.26588894 0.27460938] | [0.14372375 0.29062502 0.6655515 0.3046875 ] | 13C NMR | 100 MHz | CDCl3 | 207.4, 133.3, 129.0, 128.0, 125.7, 112.3, 100.1, 82.9, 31.1, 21.5 | null | [(207.4, None, None), (133.3, None, None), (129.0, None, None), (128.0, None, None), (125.7, None, None), (112.3, None, None), (100.1, None, None), (82.9, None, None), (31.1, None, None), (21.5, None, None)] | 13 | 10 | 10 |
10.1039_c8cc02589d | O=S(=O)(c1ccccc1)C(S(=O)(=O)c1ccccc1)CC(c1ccccc1)=C=C | 18 | 18 | [0.14759323 0.51718752 0.30568935 0.6171875 ] | [0.14317096 0.65781256 0.86123693 0.82890628] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 8.4 Hz, 4H), 7.68 (t, J = 6.8 Hz, 2H), 7.54 (dd, J = 8.4, 6.8 Hz, 4H), 7.31-7.21 (m, 3H), 7.17 (d, J = 8.0 Hz, 2H), 5.06 (t, J = 2.8 Hz, 2H), 4.79 (t, J = 5.4 Hz, 1H), 3.37 (dt, J = 5.4, 2.8 Hz, 2H) | null | [('d', ['8.4Hz'], '4H', 7.93, 7.93), ('t', ['6.8Hz'], '2H', 7.68, 7.68), ('dd', ['8.4Hz', '6.8Hz'], '4H', 7.54, 7.54), ('m', [], '3H', 7.31, 7.21), ('d', ['8.0Hz'], '2H', 7.17, 7.17), ('t', ['2.8Hz'], '2H', 5.06, 5.06), ('t', ['5.4Hz'], '1H', 4.79, 4.79), ('dt', ['5.4Hz', '2.8Hz'], '2H', 3.37, 3.37)] | 20 | 9 | 20 |
10.1039_c8cc02589d | O=S(=O)(c1ccccc1)C(S(=O)(=O)c1ccccc1)CC(c1ccccc1)=C=C | 18 | 18 | [0.14759323 0.51718752 0.30568935 0.6171875 ] | [0.14317096 0.65781256 0.86123693 0.82890628] | 13C NMR | 100 MHz | CDCl3 | 208.0, 138.3, 134.5, 133.9, 129.5, 129.0, 128.6, 127.5, 126.1, 101.8, 81.2, 81.1, 26.0 | null | [(208.0, None, None), (138.3, None, None), (134.5, None, None), (133.9, None, None), (129.5, None, None), (129.0, None, None), (128.6, None, None), (127.5, None, None), (126.1, None, None), (101.8, None, None), (81.2, None, None), (81.1, None, None), (26.0, None, None)] | 23 | 13 | 13 |
10.1039_c8cc02589d | COC(=O)C(C(=O)OC)C/C(=C\CO)C(=C)C=C | 19 | 19 | [0.14731684 0.14941407 0.36787751 0.24902346] | [0.14358555 0.26464846 0.66665706 0.27910157] | 1H NMR | 400 MHz | CDCl3 | 6.35 (dd, J = 17.2, 10.4 Hz, 1H), 5.79 (t, J = 6.8 Hz, 1H), 5.22 (d, J = 17.2 Hz, 1H), 5.17 (s, 1H), 5.16 (d, J = 10.4 Hz, 1H), 5.00 (s, 1H), 4.31-4.24 (m, 2H), 3.72 (s, 6H), 3.55 (t, J = 8.0 Hz, 1H), 2.91 (d, J = 8.0 Hz, 2H), 2.20-2.12 (m, 1H) | null | [('dd', ['17.2Hz', '10.4Hz'], '1H', 6.35, 6.35), ('t', ['6.8Hz'], '1H', 5.79, 5.79), ('d', ['17.2Hz'], '1H', 5.22, 5.22), ('s', [], '1H', 5.17, 5.17), ('d', ['10.4Hz'], '1H', 5.16, 5.16), ('s', [], '1H', 5.0, 5.0), ('m', [], '2H', 4.31, 4.24), ('s', [], '6H', 3.72, 3.72), ('t', ['8.0Hz'], '1H', 3.55, 3.55), ('d', ['8.0... | 18 | 9 | 18 |
10.1039_c8cc02589d | COC(=O)C(C(=O)OC)C/C(=C\CO)C(=C)C=C | 19 | 19 | [0.14731684 0.14941407 0.36787751 0.24902346] | [0.14358555 0.26464846 0.66665706 0.27910157] | 13C NMR | 151 MHz | CDCl3 | 169.6, 147.4, 137.3, 137.0, 131.1, 116.9, 116.3, 58.5, 52.7, 50.1, 28.4 | null | [(169.6, None, None), (147.4, None, None), (137.3, None, None), (137.0, None, None), (131.1, None, None), (116.9, None, None), (116.3, None, None), (58.5, None, None), (52.7, None, None), (50.1, None, None), (28.4, None, None)] | 13 | 11 | 11 |
10.1039_d0ob00501k | C=C(O[Si](C)(C)C)C1(C(C)=O)CCCCC1 | 2 | 2 | [0.54283355 0.29277345 0.64786244 0.3525391 ] | [0.11276786 0.40390627 0.89108723 0.64375004] | 1H NMR | 400 MHz | CDCl3 | 4.29 (d, J = 2.2 Hz, 1H, vinyl), 4.23 (d, J = 2.2 Hz, 1H, vinyl), 2.12 (s, 3H, acetyl), 1.95 (m, 2H, cyclohexyl), 1.60 (m, 4H, cyclohexyl), 1.39 (m, 4H, cyclohexyl), 0.20 (s, 9H, trimethylsilyl) | null | [('d', ['2.2Hz'], '1H', 4.29, 4.29), ('d', ['2.2Hz'], '1H', 4.23, 4.23), ('s', [], '3H', 2.12, 2.12), ('m', [], '2H', 1.95, 1.95), ('m', [], '4H', 1.6, 1.6), ('m', [], '4H', 1.39, 1.39), ('s', [], '9H', 0.2, 0.2)] | 24 | 6 | 24 |
10.1039_d0ob00501k | C=C(O[Si](C)(C)C)C1(C(C)=O)CCCCC1 | 2 | 2 | [0.54283355 0.29277345 0.64786244 0.3525391 ] | [0.11276786 0.40390627 0.89108723 0.64375004] | 13C NMR | 100 MHz | CDCl3 | 210.1, 160.5, 90.2, 58.3, 31.3, 26.1, 25.3, 22.9, 0.07 | null | [(210.1, None, None), (160.5, None, None), (90.2, None, None), (58.3, None, None), (31.3, None, None), (26.1, None, None), (25.3, None, None), (22.9, None, None), (0.07, None, None)] | 13 | 9 | 9 |
10.1039_d0ob00501k | C=C(O[Si](C)(C)C)C1(C(C)=O)CC1 | 3 | 3 | [0.57821168 0.19492188 0.69097957 0.24375002] | [0.11387343 0.30488282 0.89108723 0.52343754] | 1H NMR | 400 MHz | CDCl3 | 4.29 (d, J = 1.4 Hz, 1H, vinyl), 4.25 (d, J = 1.4 Hz, 1H, vinyl), 2.33 (s, 3H, acetyl), 1.30 (m, 2H, cyclopropyl), 0.98 (m, 2H, cyclopropyl), 0.24 (s, 9H, trimethylsilyl) | null | [('d', ['1.4Hz'], '1H', 4.29, 4.29), ('d', ['1.4Hz'], '1H', 4.25, 4.25), ('s', [], '3H', 2.33, 2.33), ('m', [], '2H', 1.3, 1.3), ('m', [], '2H', 0.98, 0.98), ('s', [], '9H', 0.24, 0.24)] | 18 | 4 | 18 |
10.1039_d0ob00501k | C=C(O[Si](C)(C)C)C1(C(C)=O)CC1 | 3 | 3 | [0.57821168 0.19492188 0.69097957 0.24375002] | [0.11387343 0.30488282 0.89108723 0.52343754] | 13C NMR | 100 MHz | CDCl3 | 208.0, 158.5, 92.4, 37.7, 28.2, 18.2, 0.13 | null | [(208.0, None, None), (158.5, None, None), (92.4, None, None), (37.7, None, None), (28.2, None, None), (18.2, None, None), (0.13, None, None)] | 10 | 7 | 7 |
10.1039_d0ob00501k | c1(CC(Cc2ccccc2)(C(=C)O[Si](C)(C)C)C(C)=O)ccccc1 | 4 | 4 | [0.56494489 0.19414064 0.6732905 0.24648439] | [0.11276786 0.29472657 0.89108723 0.53515629] | 13C NMR | 100 MHz | CDCl3 | 208.8, 158.8, 137.6, 130.5, 128.0, 126.5, 91.1, 63.1, 37.2, 26.6,-0.1 | null | [(208.8, None, None), (158.8, None, None), (137.6, None, None), (130.5, None, None), (128.0, None, None), (126.5, None, None), (91.1, None, None), (63.1, None, None), (37.2, None, None), (26.6, None, None), (-0.1, None, None)] | 22 | 11 | 11 |
10.1039_d0ob00501k | CC(=O)C1(C(=O)CCC(=O)C2(C(C)=O)CCCCC2)CCCCC1 | 6 | 6 | [0.55444197 0.23691408 0.70922144 0.30058595] | [0.11387343 0.34746097 0.89108723 0.54296879] | 1H NMR | 400 MHz | CDCl3 | 2.63 (s, 4H, ethylene), 2.12 (s, 6H, acetyl), 1.99 (t, J = 5.7 Hz , 8H, cyclohexyl), 1.47 (m, 8H, cyclohexyl), 1.39 (m, 4H, cyclohexyl) | null | [('s', [], '4H', 2.63, 2.63), ('s', [], '6H', 2.12, 2.12), ('t', ['5.7Hz'], '8H', 1.99, 1.99), ('m', [], '8H', 1.47, 1.47), ('m', [], '4H', 1.39, 1.39)] | 30 | 5 | 30 |
10.1039_d0ob00501k | CC(=O)C1(C(=O)CCC(=O)C2(C(C)=O)CCCCC2)CCCCC1 | 6 | 6 | [0.55444197 0.23691408 0.70922144 0.30058595] | [0.11387343 0.34746097 0.89108723 0.54296879] | 13C NMR | 100 MHz | CDCl3 | 207.4, 207.3, 68.1, 32.2, 30.5, 26.4, 25.5, 23.0 | null | [(207.4, None, None), (207.3, None, None), (68.1, None, None), (32.2, None, None), (30.5, None, None), (26.4, None, None), (25.5, None, None), (23.0, None, None)] | 20 | 8 | 8 |
10.1039_d0ob00501k | CC(=O)C1(C(=O)CCC(=O)C2(C(C)=O)CC2)CC1 | 7 | 7 | [0.54725583 0.19912111 0.70203524 0.24296876] | [0.11276786 0.29570314 0.89108723 0.4917969 ] | 1H NMR | 400 MHz | CDCl3 | 2.83 (s, 4H, ethylene), 2.21 (s, 6H, acetyl), 1.54 (m, 4H, cyclopropyl), 1.52 (m, 4H, cyclopropyl) | null | [('s', [], '4H', 2.83, 2.83), ('s', [], '6H', 2.21, 2.21), ('m', [], '4H', 1.54, 1.54), ('m', [], '4H', 1.52, 1.52)] | 18 | 3 | 18 |
10.1039_d0ob00501k | CC(=O)C1(C(=O)CCC(=O)C2(C(C)=O)CC2)CC1 | 7 | 7 | [0.54725583 0.19912111 0.70203524 0.24296876] | [0.11276786 0.29570314 0.89108723 0.4917969 ] | 13C NMR | 100 MHz | CDCl3 | 204.9, 204.2, 43.0, 34.0, 27.6, 17.6 | null | [(204.9, None, None), (204.2, None, None), (43.0, None, None), (34.0, None, None), (27.6, None, None), (17.6, None, None)] | 14 | 6 | 6 |
10.1039_d0ob00501k | c1(CC(Cc2ccccc2)(C(C)=O)C(=O)CCC(=O)C2(C(C)=O)CC2)ccccc1 | 9 | 9 | [0.61027314 0.19746094 0.76947483 0.24316408] | [0.11442621 0.29296877 0.88942892 0.37578128] | 13C NMR | 100 MHz | CDCl3 | 208.0, 206.5, 204.6, 204.2, 136.2, 129.8, 128.6, 127.0, 71.3, 43.1, 37.2, 34.9, 33.8, 28.4, 27.6, 17.7 | null | [(208.0, None, None), (206.5, None, None), (204.6, None, None), (204.2, None, None), (136.2, None, None), (129.8, None, None), (128.6, None, None), (127.0, None, None), (71.3, None, None), (43.1, None, None), (37.2, None, None), (34.9, None, None), (33.8, None, None), (28.4, None, None), (27.6, None, None), (17.7, None... | 26 | 16 | 16 |
10.1039_d0ob00501k | C(c1ccccc1)C(Cc1ccccc1)(C(C)=O)C(=O)CCC(=O)C1(C(=C)O[Si](C)(C)C)CC1 | 12 | 12 | [0.55610034 0.19414064 0.7495746 0.24453126] | [0.11387343 0.29570314 0.88998162 0.40039066] | 13C NMR | 100 MHz | CDCl3 | 207.9, 207.8, 206.7, 157.9, 136.3, 129.8, 128.5, 126.9, 93.2, 71.4, 37.4, 37.1, 34.7, 33.8, 28.4, 18.3, 0.2 | null | [(207.9, None, None), (207.8, None, None), (206.7, None, None), (157.9, None, None), (136.3, None, None), (129.8, None, None), (128.5, None, None), (126.9, None, None), (93.2, None, None), (71.4, None, None), (37.4, None, None), (37.1, None, None), (34.7, None, None), (33.8, None, None), (28.4, None, None), (18.3, None... | 29 | 17 | 17 |
10.1021_ol202212f | COc1ccc(CCNC(=O)Cc2ccc(OC)cc2)cc1 | 1 | 1 | [0.12050684 0.12441407 0.36953587 0.16953125] | [0.11719013 0.08671875 0.88334828 0.34609376] | 1H NMR | 500 MHz | CDCl3 | 7.10 (d, J = 8.6 Hz, 2H), 6.96 (d, J = 8.6 Hz, 2H), 6.86 (d, J = 8.6 Hz, 2H), 6.78 (d, J = 8.6 Hz, 2H), 5.54 (s, 1H), 3.82 (s, 3H), 3.79 (s, 3H), 3.47 (s, 2H), 3.42 (dd, J = 12.9, 6.7 Hz, 2H), 2.67 (t, J = 6.9 Hz, 2H) | null | [('d', ['8.6Hz'], '2H', 7.1, 7.1), ('d', ['8.6Hz'], '2H', 6.96, 6.96), ('d', ['8.6Hz'], '2H', 6.86, 6.86), ('d', ['8.6Hz'], '2H', 6.78, 6.78), ('s', [], '1H', 5.54, 5.54), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.79, 3.79), ('s', [], '2H', 3.47, 3.47), ('dd', ['12.9Hz', '6.7Hz'], '2H', 3.42, 3.42), ('t', ['6.9Hz'... | 21 | 10 | 21 |
10.1021_ol202212f | COc1ccc(CCNC(=O)Cc2ccc(OC)cc2)cc1 | 1 | 1 | [0.12050684 0.12441407 0.36953587 0.16953125] | [0.11719013 0.08671875 0.88334828 0.34609376] | 13C NMR | 126 MHz | CDCl3 | 171.3 (quat), 158.8 (quat), 158.2 (quat), 130.7 (quat), 130.5 (2CH), 129.6 (2CH), 126.8 (quat), 114.3 (2CH), 113.9 (2CH), 55.2 (CH3), 55.2 (CH3), 42.9 (CH2), 40.8 (CH2), 34.6 (CH2) | null | [(171.3, None, None), (158.8, None, None), (158.2, None, None), (130.7, None, None), (130.5, None, None), (129.6, None, None), (126.8, None, None), (114.3, None, None), (113.9, None, None), (55.2, None, None), (55.2, None, None), (42.9, None, None), (40.8, None, None), (34.6, None, None)] | 18 | 14 | 14 |
10.1021_ol202212f | CCNC(=O)Cc1ccccc1 | 1 | 1 | [0.13626117 0.41015629 0.27500987 0.46015626] | [0.11663735 0.38125001 0.88279547 0.59062503] | 1H NMR | 500 MHz | CDCl3 | 7.36 (t, J = 7.3 Hz, 2H), 7.33-7.29 (m, 1H), 7.27 (d, J = 7.1 Hz, 2H), 5.56 (bs, 1H), 3.56 (s, 2H), 3.30-3.21 (m, 2H), 1.07 (t, J = 7.3 Hz, 3H) | null | [('t', ['7.3Hz'], '2H', 7.36, 7.36), ('m', [], '1H', 7.33, 7.29), ('d', ['7.1Hz'], '2H', 7.27, 7.27), ('brs', [], '1H', 5.56, 5.56), ('s', [], '2H', 3.56, 3.56), ('m', [], '2H', 3.3, 3.21), ('t', ['7.3Hz'], '3H', 1.07, 1.07)] | 13 | 7 | 13 |
10.1021_ol202212f | CCNC(=O)Cc1ccccc1 | 1 | 1 | [0.13626117 0.41015629 0.27500987 0.46015626] | [0.11663735 0.38125001 0.88279547 0.59062503] | 13C NMR | 126 MHz | CDCl3 | 170.9 (quat), 135.1 (quat), 129.4 (2CH), 128.9 (2CH), 127.3 (CH), 43.8 (CH2), 34.5 (CH2), 14.7 (CH3) | null | [(170.9, None, None), (135.1, None, None), (129.4, None, None), (128.9, None, None), (127.3, None, None), (43.8, None, None), (34.5, None, None), (14.7, None, None)] | 10 | 8 | 8 |
10.1021_ol202212f | CNC(=O)Cc1ccccc1 | 1 | 1 | [0.11884849 0.66015625 0.2634014 0.71015629] | [0.10447611 0.62734376 0.88224267 0.81250007] | 1H NMR | 500 MHz | CDCl3 | 7.39-7.33 (m, 2H), 7.31-7.28 (m, 1H), 7.27 (dd, J = 6.3, 4.7 Hz, 2H), 5.76 (bs, 1H), 3.56 (s, 2H), 2.75 (d, J = 4.9 Hz, 3H) | null | [('m', [], '2H', 7.39, 7.33), ('m', [], '1H', 7.31, 7.28), ('dd', ['6.3Hz', '4.7Hz'], '2H', 7.27, 7.27), ('brs', [], '1H', 5.76, 5.76), ('s', [], '2H', 3.56, 3.56), ('d', ['4.9Hz'], '3H', 2.75, 2.75)] | 11 | 6 | 11 |
10.1021_ol202212f | CNC(=O)Cc1ccccc1 | 1 | 1 | [0.11884849 0.66015625 0.2634014 0.71015629] | [0.10447611 0.62734376 0.88224267 0.81250007] | 13C NMR | 126 MHz | CDCl3 | 171.7 (quat), 135.0 (quat), 129.5 (2CH), 128.9 (2CH), 127.3 (CH), 43.6 (CH2), 26.5 (CH3) | null | [(171.7, None, None), (135.0, None, None), (129.5, None, None), (128.9, None, None), (127.3, None, None), (43.6, None, None), (26.5, None, None)] | 9 | 7 | 7 |
10.1021_ol202212f | CCNC(=O)Cc1ccc(OC)cc1 | 2 | 2 | [0.12216519 0.1178711 0.30955885 0.1725586 ] | [0.11608456 0.08730469 0.88334828 0.29707032] | 1H NMR | 500 MHz | CDCl3 | 7.19 (d, J = 8.7 Hz, 2H), 6.91 (d, J = 8.7 Hz, 2H), 5.41 (s, 1H), 3.83 (s, 3H), 3.52 (s, 2H), 3.34-3.16 (m, 2H), 1.07 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.7Hz'], '2H', 7.19, 7.19), ('d', ['8.7Hz'], '2H', 6.91, 6.91), ('s', [], '1H', 5.41, 5.41), ('s', [], '3H', 3.83, 3.83), ('s', [], '2H', 3.52, 3.52), ('m', [], '2H', 3.34, 3.16), ('t', ['7.3Hz'], '3H', 1.07, 1.07)] | 15 | 7 | 15 |
10.1021_ol202212f | CCNC(=O)Cc1ccc(OC)cc1 | 2 | 2 | [0.12216519 0.1178711 0.30955885 0.1725586 ] | [0.11608456 0.08730469 0.88334828 0.29707032] | 13C NMR | 126 MHz | CDCl3 | 171.2 (quat), 158.8 (quat), 130.6 (2CH), 126.9 (quat), 114.4 (2CH), 55.3 (CH3), 42.9 (CH2), 34.5(CH2), 14.8 (CH3) | null | [(171.2, None, None), (158.8, None, None), (130.6, None, None), (126.9, None, None), (114.4, None, None), (55.3, None, None), (42.9, None, None), (34.5, None, None), (14.8, None, None)] | 11 | 9 | 9 |
10.1021_ol202212f | Cc1cccc(CC(=O)NC(C)C)c1 | 2 | 2 | [0.12050684 0.36250001 0.30790049 0.41328126] | [0.11663735 0.33203125 0.88334828 0.56679689] | 1H NMR | 500 MHz | CDCl3 | 7.26 (t, J = 7.6 Hz, 1H), 7.12 (d, J = 7.6 Hz, 1H), 7.09 (s, 1H), 7.06 (d, J = 7.6 Hz, 1H), 5.21 (s, 1H), 4.21-3.96 (m, 1H), 3.52 (s, 2H), 2.38 (s, 3H), 1.10 (d, J = 6.6 Hz, 6H) | null | [('t', ['7.6Hz'], '1H', 7.26, 7.26), ('d', ['7.6Hz'], '1H', 7.12, 7.12), ('s', [], '1H', 7.09, 7.09), ('d', ['7.6Hz'], '1H', 7.06, 7.06), ('s', [], '1H', 5.21, 5.21), ('m', [], '1H', 4.21, 3.96), ('s', [], '2H', 3.52, 3.52), ('s', [], '3H', 2.38, 2.38), ('d', ['6.6Hz'], '6H', 1.1, 1.1)] | 17 | 9 | 17 |
10.1021_ol202212f | Cc1cccc(CC(=O)NC(C)C)c1 | 2 | 2 | [0.12050684 0.36250001 0.30790049 0.41328126] | [0.11663735 0.33203125 0.88334828 0.56679689] | 13C NMR | 126 MHz | CDCl3 | 170.2 (quat), 138.6 (quat), 135.0 (quat), 130.1 (CH), 128.8 (CH), 128.0 (CH), 126.3 (CH), 43.9 (CH2), 41.4 (CH), 22.6 (2CH3), 21.3 (CH3) | null | [(170.2, None, None), (138.6, None, None), (135.0, None, None), (130.1, None, None), (128.8, None, None), (128.0, None, None), (126.3, None, None), (43.9, None, None), (41.4, None, None), (22.6, None, None), (21.3, None, None)] | 12 | 11 | 11 |
10.1021_ol202212f | Cc1ccccc1CC(=O)NC(C)C | 2 | 2 | [0.12023045 0.640625 0.27003482 0.69843754] | [0.11055672 0.60234378 0.88390108 0.81328128] | 1H NMR | 500 MHz | CDCl3 | 7.27-7.15 (m, 4H), 5.12 (s, 1H), 4.17-4.00 (m, 1H), 3.57 (s, 2H), 2.30 (s, 3H), 1.06 (d, J = 6.6 Hz, 6H) | null | [('m', [], '4H', 7.27, 7.15), ('s', [], '1H', 5.12, 5.12), ('m', [], '1H', 4.17, 4.0), ('s', [], '2H', 3.57, 3.57), ('s', [], '3H', 2.3, 2.3), ('d', ['6.6Hz'], '6H', 1.06, 1.06)] | 17 | 9 | 17 |
10.1021_ol202212f | Cc1ccccc1CC(=O)NC(C)C | 2 | 2 | [0.12023045 0.640625 0.27003482 0.69843754] | [0.11055672 0.60234378 0.88390108 0.81328128] | 13C NMR | 126 MHz | CDCl3 | 169.8 (quat), 137.2 (quat), 133.5 (quat), 130.7 (CH), 130.4 (CH), 127.7 (CH), 126.6 (CH), 42.1 (CH2), 41.3 (CH), 22.5 (2CH3), 19.4 (CH3) | null | [(169.8, None, None), (137.2, None, None), (133.5, None, None), (130.7, None, None), (130.4, None, None), (127.7, None, None), (126.6, None, None), (42.1, None, None), (41.3, None, None), (22.5, None, None), (19.4, None, None)] | 12 | 11 | 11 |
10.1021_ol202212f | COC(=O)CNC(=O)Cc1ccccc1 | 3 | 3 | [0.12050684 0.61289068 0.31923256 0.66289065] | [0.11719013 0.57734379 0.88334828 0.78750001] | 1H NMR | 500 MHz | CDCl3 | 7.38 (t, J = 7.3 Hz, 2H), 7.35-7.28 (m, 3H), 6.01 (s, 1H), 4.02 (d, J = 5.3 Hz, 2H), 3.74 (s, 3H), 3.65 (s, 2H) | null | [('t', ['7.3Hz'], '2H', 7.38, 7.38), ('m', [], '3H', 7.35, 7.28), ('s', [], '1H', 6.01, 6.01), ('d', ['5.3Hz'], '2H', 4.02, 4.02), ('s', [], '3H', 3.74, 3.74), ('s', [], '2H', 3.65, 3.65)] | 13 | 7 | 13 |
10.1021_ol202212f | COC(=O)CNC(=O)Cc1ccccc1 | 3 | 3 | [0.12050684 0.61289068 0.31923256 0.66289065] | [0.11719013 0.57734379 0.88334828 0.78750001] | 13C NMR | 126 MHz | CDCl3 | 171.1 (quat), 170.3 (quat), 134.4 (quat), 129.5 (2CH), 129.0 (2CH), 127.5 (CH), 52.3 (CH3), 43.4 (CH2), 41.3 (CH2) | null | [(171.1, None, None), (170.3, None, None), (134.4, None, None), (129.5, None, None), (129.0, None, None), (127.5, None, None), (52.3, None, None), (43.4, None, None), (41.3, None, None)] | 11 | 9 | 9 |
10.1021_ol202212f | O=C(Cc1ccccc1)N1CCCC1 | 4 | 4 | [0.12050684 0.57187502 0.26616532 0.62890625] | [0.11608456 0.52890627 0.88334828 0.73828132] | 1H NMR | 500 MHz | CDCl3 | 7.31-7.23 (m, 4H), 7.23-7.17 (m, 1H), 3.62 (s, 2H), 3.45 (t, J = 6.9 Hz, 2H), 3.38 (t, J = 6.8 Hz, 2H), 1.91-1.83 (m, 2H), 1.82-1.76 (m, 2H) | null | [('m', [], '4H', 7.31, 7.23), ('m', [], '1H', 7.23, 7.17), ('s', [], '2H', 3.62, 3.62), ('t', ['6.9Hz'], '2H', 3.45, 3.45), ('t', ['6.8Hz'], '2H', 3.38, 3.38), ('m', [], '2H', 1.91, 1.83), ('m', [], '2H', 1.82, 1.76)] | 15 | 6 | 15 |
10.1021_ol202212f | O=C(Cc1ccccc1)N1CCCC1 | 4 | 4 | [0.12050684 0.57187502 0.26616532 0.62890625] | [0.11608456 0.52890627 0.88334828 0.73828132] | 13C NMR | 126 MHz | CDCl3 | 169.4 (quat), 134.9 (quat), 128.9 (2CH), 128.5 (2CH), 126.6 (CH), 46.8 (CH2), 45.9 (CH2), 42.2 (CH2), 26.1 (CH2), 24.3 (CH2) | null | [(169.4, None, None), (134.9, None, None), (128.9, None, None), (128.5, None, None), (126.6, None, None), (46.8, None, None), (45.9, None, None), (42.2, None, None), (26.1, None, None), (24.3, None, None)] | 12 | 8 | 10 |
10.1021_ol202212f | CN(C)C(=O)Cc1ccccc1 | 4 | 4 | [0.12050684 0.80312501 0.2636778 0.85937507] | [0.10005384 0.77500006 0.88279547 0.91250001] | 1H NMR | 500 MHz | CDCl3 | 7.34-7.31 (m, 2H), 7.28-7.25 (m, 3H), 3.73 (s, 2H), 3.00 (s, 3H), 2.97 (s, 3H) | null | [('m', [], '2H', 7.34, 7.31), ('m', [], '3H', 7.28, 7.25), ('s', [], '2H', 3.73, 3.73), ('s', [], '3H', 3.0, 3.0), ('s', [], '3H', 2.97, 2.97)] | 13 | 5 | 13 |
10.1021_ol202212f | O=C(Cc1ccc2ccccc2c1)N1CCCCC1 | 5 | 5 | [0.12050684 0.55703126 0.31287555 0.61953126] | [0.11719013 0.52812503 0.88334828 0.78671881] | 1H NMR | 500 MHz | CDCl3 | 7.85-7.80 (m, 3H), 7.72 (s, 1H), 7.51-7.45 (m, 2H), 7.44 (dd, J = 8.4, 1.6 Hz, 1H), 3.92 (s, 2H), 3.72-3.57 (m, 2H), 3.52-3.35 (m, 2H), 1.63-1.49 (m, 4H), 1.45-1.25 (m, 2H) | null | [('m', [], '3H', 7.85, 7.8), ('s', [], '1H', 7.72, 7.72), ('m', [], '2H', 7.51, 7.45), ('dd', ['8.4Hz', '1.6Hz'], '1H', 7.44, 7.44), ('s', [], '2H', 3.92, 3.92), ('m', [], '2H', 3.72, 3.57), ('m', [], '2H', 3.52, 3.35), ('m', [], '4H', 1.63, 1.49), ('m', [], '2H', 1.45, 1.25)] | 19 | 11 | 19 |
10.1021_ol202212f | O=C(Cc1ccc2ccccc2c1)N1CCCCC1 | 5 | 5 | [0.12050684 0.55703126 0.31287555 0.61953126] | [0.11719013 0.52812503 0.88334828 0.78671881] | 13C NMR | 126 MHz | CDCl3 | 169.2 (quat), 133.5 (quat), 132.9 (quat), 132.3 (quat), 128.3 (CH), 127.6 (CH), 127.6 (CH), 127.0 (CH), 126.9 (CH), 126.1 (CH), 125.6 (CH), 47.3 (CH2), 42.9 (CH2), 41.4 (CH2), 26.3 (CH2), 25.5 (CH2), 24.4 (CH2) | null | [(169.2, None, None), (133.5, None, None), (132.9, None, None), (132.3, None, None), (128.3, None, None), (127.6, None, None), (127.6, None, None), (127.0, None, None), (126.9, None, None), (126.1, None, None), (125.6, None, None), (47.3, None, None), (42.9, None, None), (41.4, None, None), (26.3, None, None), (25.5, N... | 17 | 15 | 17 |
10.1021_ol202212f | O(C)c1ccc(CC(=O)NCCc2ccc(OC)cc2)c(-c2cc(OC)ccc2CC(=O)NCCc2ccc(OC)cc2)c1 | 6 | 6 | [0.12023045 0.50781254 0.37008864 0.58593754] | [0.11719013 0.28320314 0.88224267 0.44570314] | 1H NMR | 500 MHz | CD3OD | 7.52 (s, 2H), 7.17 (d, J = 8.6 Hz, 2H), 7.04 (d, J = 8.6 Hz, 4H), 6.91 (dd, J = 8.6, 2.7 Hz, 2H), 6.81 (d, J = 8.6 Hz, 4H), 6.66 (d, J = 2.7 Hz, 2H), 3.78 (s, 6H), 3.77 (s, 6H), 3.30-3.13 (m, 8H), 2.70-2.59 (m, 4H) | null | [('s', [], '2H', 7.52, 7.52), ('d', ['8.6Hz'], '2H', 7.17, 7.17), ('d', ['8.6Hz'], '4H', 7.04, 7.04), ('dd', ['8.6Hz', '2.7Hz'], '2H', 6.91, 6.91), ('d', ['8.6Hz'], '4H', 6.81, 6.81), ('d', ['2.7Hz'], '2H', 6.66, 6.66), ('s', [], '6H', 3.78, 3.78), ('s', [], '6H', 3.77, 3.77), ('m', [], '8H', 3.3, 3.13), ('m', [], '4H'... | 40 | 11 | 40 |
10.1021_ol202212f | N(CC)C(=O)Cc1ccccc1-c1ccccc1CC(=O)NCC | 7 | 6 | [0.13626117 0.11542969 0.27694461 0.20332032] | [0.11884849 0.7988282 0.7031408 0.81406256] | 1H NMR | 500 MHz | CD3OD | 7.64 (s, 2H), 7.37-7.36 (m, 4H), 7.34-7.27 (m, 2H), 7.14 (d, J = 7.4 Hz, 2H), 3.36 (d, J = 15.4 Hz, 2H), 3.29 (d, J = 15.4 Hz, 2H), 3.14-3.04 (m, 4H), 1.03 (t, J = 7.3 Hz, 6H) | null | [('s', [], '2H', 7.64, 7.64), ('m', [], '4H', 7.37, 7.36), ('m', [], '2H', 7.34, 7.27), ('d', ['7.4Hz'], '2H', 7.14, 7.14), ('d', ['15.4Hz'], '2H', 3.36, 3.36), ('d', ['15.4Hz'], '2H', 3.29, 3.29), ('m', [], '4H', 3.14, 3.04), ('t', ['7.3Hz'], '6H', 1.03, 1.03)] | 24 | 8 | 24 |
10.1021_ol202212f | N(C)C(=O)Cc1ccccc1-c1ccccc1CC(=O)NC | 7 | 7 | [0.12023045 0.38496094 0.26810008 0.47265629] | [0.10945117 0.35703127 0.88279547 0.56796877] | 1H NMR | 500 MHz | CD3OD | 7.55 (s, 2H), 7.41-7.27 (m, 6H), 7.14 (d, J = 7.3 Hz, 2H), 3.36 (d, J = 15.5 Hz, 2H), 3.29 (d, J = 15.5 Hz, 2H), 2.62-2.59 (m, 6H) | null | [('s', [], '2H', 7.55, 7.55), ('m', [], '6H', 7.41, 7.27), ('d', ['7.3Hz'], '2H', 7.14, 7.14), ('d', ['15.5Hz'], '2H', 3.36, 3.36), ('d', ['15.5Hz'], '2H', 3.29, 3.29), ('m', [], '6H', 2.62, 2.59)] | 20 | 7 | 20 |
10.1021_ol202212f | Cc1ccc(-c2ccc(C)cc2CC(=O)NC(C)C)c(CC(=O)NC(C)C)c1 | 8 | 8 | [0.12050684 0.11582032 0.28468359 0.24589845] | [0.30181987 0.11054688 0.88224267 0.24843751] | 1H NMR | 500 MHz | CDCl3 | 7.22 (s, 2H), 7.10 (d, J = 7.8 Hz, 2H), 7.00 (d, J = 7.8 Hz, 2H), 5.73 (d, J = 7.2 Hz, 2H), 3.94 (dq, J = 13.5, 6.7 Hz, 2H), 3.36 (d, J = 15.2 Hz, 2H), 3.21 (d, J = 15.2 Hz, 2H), 2.39 (s, 6H), 1.08 (d, J = 6.4 Hz, 6H), 1.02 (d, J = 6.6 Hz, 6H) | null | [('s', [], '2H', 7.22, 7.22), ('d', ['7.8Hz'], '2H', 7.1, 7.1), ('d', ['7.8Hz'], '2H', 7.0, 7.0), ('d', ['7.2Hz'], '2H', 5.73, 5.73), ('dq', ['13.5Hz', '6.7Hz'], '2H', 3.94, 3.94), ('d', ['15.2Hz'], '2H', 3.36, 3.36), ('d', ['15.2Hz'], '2H', 3.21, 3.21), ('s', [], '6H', 2.39, 2.39), ('d', ['6.4Hz'], '6H', 1.08, 1.08), ... | 32 | 8 | 32 |
10.1021_ol202212f | Cc1cccc(-c2cccc(C)c2CC(=O)NC(C)C)c1CC(=O)NC(C)C | 8 | 8 | [0.12050684 0.43984376 0.28578914 0.53515629] | [0.30181987 0.43046878 0.88224267 0.54296879] | 1H NMR | 500 MHz | CD3OD | 7.38 (d, J = 5.1 Hz, 2H), 7.30-7.08 (m, 4H), 6.98 (d, J = 7.0 Hz, 2H), 3.89-3.86 (m, 2H), 3.39 (d, J = 16.3 Hz, 2H), 3.29 (d, J = 16.4 Hz, 2H), 2.36 (s, 6H), 1.07 (bs, 12H) | null | [('d', ['5.1Hz'], '2H', 7.38, 7.38), ('m', [], '4H', 7.3, 7.08), ('d', ['7.0Hz'], '2H', 6.98, 6.98), ('m', [], '2H', 3.89, 3.86), ('d', ['16.3Hz'], '2H', 3.39, 3.39), ('d', ['16.4Hz'], '2H', 3.29, 3.29), ('s', [], '6H', 2.36, 2.36), ('brs', [], '12H', 1.07, 1.07)] | 32 | 8 | 32 |
10.1021_ol202212f | Cc1ccc(CC(=O)NC(C)C)c(-c2cc(C)ccc2CC(=O)NC(C)C)c1 | 8 | 8 | [0.12050684 0.73750004 0.32310204 0.83281253] | [0.33747441 0.72578129 0.88334828 0.83750006] | 1H NMR | 500 MHz | CDCl3 | 7.28 (d, J = 4.2 Hz, 2H), 7.20-7.15 (m, 2H), 6.93 (d, J = 0.9 Hz, 2H), 5.61 (d, J = 7.1 Hz, 2H), 3.95 (dq, J = 13.2, 6.6 Hz, 2H), 3.35 (d, J = 15.4 Hz, 2H), 3.21 (d, J = 15.4 Hz, 2H), 2.35 (s, 6H), 1.07 (d, J = 6.6 Hz, 6H), 1.04 (d, J = 6.6 Hz, 6H) | null | [('d', ['4.2Hz'], '2H', 7.28, 7.28), ('m', [], '2H', 7.2, 7.15), ('d', ['0.9Hz'], '2H', 6.93, 6.93), ('d', ['7.1Hz'], '2H', 5.61, 5.61), ('dq', ['13.2Hz', '6.6Hz'], '2H', 3.95, 3.95), ('d', ['15.4Hz'], '2H', 3.35, 3.35), ('d', ['15.4Hz'], '2H', 3.21, 3.21), ('s', [], '6H', 2.35, 2.35), ('d', ['6.6Hz'], '6H', 1.07, 1.07... | 32 | 8 | 32 |
10.1021_ol202212f | O=C(Cc1ccccc1-c1ccccc1CC(=O)N1CCCC1)N1CCCC1 | 10 | 10 | [0.11857209 0.63398442 0.26505976 0.7214844 ] | [0.11110951 0.60234378 0.88334828 0.83750006] | 1H NMR | 500 MHz | CD3OD | 7.39-7.35 (m, 4H), 7.34-7.30 (m, 2H), 7.12 (d, J = 7.2 Hz, 2H), 3.43 (d, J = 3.0 Hz, 4H), 3.31-3.28 (m, 4H), 3.00-2.95 (m, 2H), 2.92-2.81 (m, 2H), 1.84-1.68 (m, 8H) | null | [('m', [], '4H', 7.39, 7.35), ('m', [], '2H', 7.34, 7.3), ('d', ['7.2Hz'], '2H', 7.12, 7.12), ('d', ['3.0Hz'], '4H', 3.43, 3.43), ('m', [], '4H', 3.31, 3.28), ('m', [], '2H', 3.0, 2.95), ('m', [], '2H', 2.92, 2.81), ('m', [], '8H', 1.84, 1.68)] | 28 | 7 | 28 |
10.1021_ol202212f | CN(C)C(=O)Cc1ccccc1-c1ccccc1CC(=O)N(C)C | 11 | 11 | [0.12050684 0.11484375 0.26423058 0.20136719] | [0.28081409 0.1109375 0.88113716 0.19882813] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.31 (m, 4H), 7.30-7.24 (m, 4H), 3.75 (s, 4H), 3.02 (s, 6H), 2.99 (s, 6H) | null | [('m', [], '4H', 7.37, 7.31), ('m', [], '4H', 7.3, 7.24), ('s', [], '4H', 3.75, 3.75), ('s', [], '6H', 3.02, 3.02), ('s', [], '6H', 2.99, 2.99)] | 24 | 6 | 24 |
10.1021_ol202212f | O=C(Cc1cc2ccccc2cc1-c1cc2ccccc2cc1CC(=O)N1CCCCC1)N1CCCCC1 | 12 | 12 | [0.12050684 0.21640625 0.25262213 0.32695315] | [0.11110951 0.20937501 0.88334828 0.46953128] | 1H NMR | 500 MHz | CDCl3 | 7.88 (d, J = 7.5 Hz, 2H), 7.86 (s, 2H), 7.82 (d, J = 7.2 Hz, 2H), 7.74 (s, 2H), 7.51 (p, J = 6.7 Hz, 4H), 3.62 (q, J = 15.9 Hz, 4H), 3.55-3.51 (m, 2H), 3.47-3.34 (m, 2H), 3.08-3.01 (m, 4H), 1.51-1.29 (m, 8H), 1.23-1.07 (m, 2H), 1.0-0.91 (m, 2H) | null | [('d', ['7.5Hz'], '2H', 7.88, 7.88), ('s', [], '2H', 7.86, 7.86), ('d', ['7.2Hz'], '2H', 7.82, 7.82), ('s', [], '2H', 7.74, 7.74), ('p', ['6.7Hz'], '4H', 7.51, 7.51), ('q', ['15.9Hz'], '4H', 3.62, 3.62), ('m', [], '2H', 3.55, 3.51), ('m', [], '2H', 3.47, 3.34), ('m', [], '4H', 3.08, 3.01), ('m', [], '8H', 1.51, 1.29), ... | 36 | 10 | 36 |
10.1002_anie.202008076 | c1ccc(-c2c3cc4ccccc4cc3c(-c3ccccc3)c3cc4ccccc4cc23)cc1 | 2 | 2 | [0.42412687 0.36894534 0.57123167 0.47343753] | [0.11449909 0.50625002 0.88465084 0.57187502] | 1H NMR | 500 MHz | CDCl3 | 8.32 (s, 4H), 7.75-7.63 (m, 14H), 7.25-7.21 (m, 4H) | null | [('s', [], '4H', 8.32, 8.32), ('m', [], '14H', 7.75, 7.63), ('m', [], '4H', 7.25, 7.21)] | 22 | 6 | 22 |
10.1002_anie.202008076 | c1ccc(-c2c3cc4ccccc4cc3c(-c3ccccc3)c3cc4ccccc4cc23)cc1 | 2 | 2 | [0.42412687 0.36894534 0.57123167 0.47343753] | [0.11449909 0.50625002 0.88465084 0.57187502] | 13C NMR | 126 MHz | CDCl3 | 139.60, 136.91, 131.77, 130.96, 128.64, 128.60, 128.51, 127.70, 125.54, 125.13 | null | [(139.6, None, None), (136.91, None, None), (131.77, None, None), (130.96, None, None), (128.64, None, None), (128.6, None, None), (128.51, None, None), (127.7, None, None), (125.54, None, None), (125.13, None, None)] | 34 | 10 | 10 |
10.1002_anie.202008076 | c1ccc(C#Cc2c3cc4ccccc4cc3c(C#Cc3ccccc3)c3cc4ccccc4cc23)cc1 | 2 | 2 | [0.42412687 0.5851563 0.57274817 0.74453127] | [0.11626839 0.76953133 0.8826287 0.83671878] | 13C NMR | 126 MHz | CDCl3 | 132.43, 131.95, 130.45, 128.99, 128.86, 128.82, 126.28, 126.24, 123.78, 107.60, 88.07 | null | [(132.43, None, None), (131.95, None, None), (130.45, None, None), (128.99, None, None), (128.86, None, None), (128.82, None, None), (126.28, None, None), (126.24, None, None), (123.78, None, None), (107.6, None, None), (88.07, None, None)] | 38 | 12 | 11 |
10.1021_acs.orglett.5b01283 | CC(C)(C)NC(=O)c1cccc(C(F)(F)F)c1 | 3 | 3 | [0.41452208 0.20546877 0.58386954 0.26796877] | [0.08644302 0.31875002 0.91144307 0.43359379] | 1H NMR | 400MHz | CDCl3 | 7.98 (s, 1H), 7.91 (d, J=7.8 Hz, 1H), 7.73 (d, J=7.8 Hz, 1H), 7.55 (t, J=7.8 Hz, 1H), 5.98 (br. s., 1H), 1.50 (s, 9H), 13 | null | [('s', [], '1H', 7.98, 7.98), ('d', ['7.8Hz'], '1H', 7.91, 7.91), ('d', ['7.8Hz'], '1H', 7.73, 7.73), ('t', ['7.8Hz'], '1H', 7.55, 7.55), ('brs', [], '1H', 5.98, 5.98), ('s', [], '9H', 1.5, 1.5)] | 14 | 6 | 14 |
10.1021_acs.orglett.5b01283 | CC(C)(C)NC(=O)c1cccc(C(F)(F)F)c1 | 3 | 3 | [0.41452208 0.20546877 0.58386954 0.26796877] | [0.08644302 0.31875002 0.91144307 0.43359379] | 19F NMR | 376MHz | CDCl3 | -62.73 | null | [(-62.73, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.5b01283 | Cc1nc2cc(C(=O)NC(C)(C)C)ccc2s1 | 3 | 3 | [0.4049173 0.44726566 0.59094672 0.50820314] | [0.08694853 0.55703127 0.91194861 0.6554688 ] | 1H NMR | 400MHz | CDCl3 | 8.23 (d, J=1.6 Hz, 1H), 7.86 (d, J=8.6 Hz, 1H), 7.78 (dd, J=1.8, 8.4 Hz, 1H), 6.03 (br. s., 1H), 2.86 (s, 3H), 1.50 (s, 9H), 13 | null | [('d', ['1.6Hz'], '1H', 8.23, 8.23), ('d', ['8.6Hz'], '1H', 7.86, 7.86), ('dd', ['1.8Hz', '8.4Hz'], '1H', 7.78, 7.78), ('brs', [], '1H', 6.03, 6.03), ('s', [], '3H', 2.86, 2.86), ('s', [], '9H', 1.5, 1.5)] | 16 | 6 | 16 |
10.1021_acs.orglett.5b01283 | Cc1ccc2cccc(C(=O)NC(C)(C)C)c2n1 | 3 | 3 | [0.42564342 0.66718755 0.57123167 0.7492188 ] | [0.08644302 0.79765628 0.91093754 0.91171881] | 1H NMR | 400MHz | CDCl3 | 11.74 (br. s., 1H), 8.82 (dd, J=1.6, 7.4 Hz, 1H), 8.14 (d, J=8.6 Hz, 1H), 7.88 (dd, J=1.4, 8.0 Hz, 1H), 7.59 (t, J=7.6 Hz, 1H), 7.34 (d, J=8.6 Hz, 1H), 2.78 (s, 3H), 1.59 (s, 9H), 13 | null | [('brs', [], '1H', 11.74, 11.74), ('dd', ['1.6Hz', '7.4Hz'], '1H', 8.82, 8.82), ('d', ['8.6Hz'], '1H', 8.14, 8.14), ('dd', ['1.4Hz', '8.0Hz'], '1H', 7.88, 7.88), ('t', ['7.6Hz'], '1H', 7.59, 7.59), ('d', ['8.6Hz'], '1H', 7.34, 7.34), ('s', [], '3H', 2.78, 2.78), ('s', [], '9H', 1.59, 1.59)] | 18 | 8 | 18 |
10.1021_acs.orglett.5b01283 | COC(=O)c1ccc(C(=O)N2CCOCC2)c(OC)c1 | 5 | 5 | [0.40289524 0.50234377 0.59397983 0.5851563 ] | [0.08720129 0.6351563 0.91194861 0.76328131] | 1H NMR | 500MHz | CDCl3 | 7.68 (dd, J=1.5, 7.8 Hz, 1H), 7.58 (d, J=1.5 Hz, 1H), 7.31 (d, J=7.8 Hz, 1H), 3.93 (s, 3H), 3.90 (s, 3H), 3.88-3.82 (m, 1H), 3.81-3.73 (m, 3H), 3.67-3.53 (m, 2H), 3.30-3.15 (m, 2H), 13 | null | [('dd', ['1.5Hz', '7.8Hz'], '1H', 7.68, 7.68), ('d', ['1.5Hz'], '1H', 7.58, 7.58), ('d', ['7.8Hz'], '1H', 7.31, 7.31), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.9, 3.9), ('m', [], '1H', 3.88, 3.82), ('m', [], '3H', 3.81, 3.73), ('m', [], '2H', 3.67, 3.53), ('m', [], '2H', 3.3, 3.15)] | 17 | 7 | 17 |
10.1021_acs.orglett.5b01283 | COC(=O)c1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1 | 5 | 5 | [0.36548714 0.77812503 0.63290445 0.86093756] | [0.08644302 0.88281258 0.78658095 0.89843758] | 1H NMR | 400MHz | CDCl3 | 7.68 (d, J=7.4 Hz, 1H), 7.59 (s, 1H), 7.30 (d, J=7.8 Hz, 1H), 3.93 (s, 3H), 3.89 (s, 3H), 3.87-3.77 (m, 1H), 3.71 (br. s., 1H), 3.51 (d, J=4.7 Hz, 2H), 3.43-3.29 (m, 2H), 3.29-3.07 (m, 2H), 1.46 (s, 9H), 13 | null | [('d', ['7.4Hz'], '1H', 7.68, 7.68), ('s', [], '1H', 7.59, 7.59), ('d', ['7.8Hz'], '1H', 7.3, 7.3), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.89, 3.89), ('m', [], '1H', 3.87, 3.77), ('brs', [], '1H', 3.71, 3.71), ('d', ['4.7Hz'], '2H', 3.51, 3.51), ('m', [], '2H', 3.43, 3.29), ('m', [], '2H', 3.29, 3.07), ('s', []... | 26 | 8 | 26 |
10.1021_acs.orglett.5b01283 | COC(=O)c1ccc(C(=O)Nc2ccccc2)c(OC)c1 | 6 | 6 | [0.39531251 0.51640628 0.60206803 0.60234378] | [0.08694853 0.65312503 0.91194861 0.78125008] | 1H NMR | 400MHz | CDCl3 | 9.75 (br. s., 1H), 8.35 (d, J=8.2 Hz, 1H), 7.78 (d, J=8.2 Hz, 1H), 7.75-7.63 (m, 3H), 7.38 (t, J=7.8 Hz, 2H), 7.15 (t, J=7.4 Hz, 1H), 4.13 (s, 3H), 3.97 (s, 3H), 13 | null | [('brs', [], '1H', 9.75, 9.75), ('d', ['8.2Hz'], '1H', 8.35, 8.35), ('d', ['8.2Hz'], '1H', 7.78, 7.78), ('m', [], '3H', 7.75, 7.63), ('t', ['7.8Hz'], '2H', 7.38, 7.38), ('t', ['7.4Hz'], '1H', 7.15, 7.15), ('s', [], '3H', 4.13, 4.13), ('s', [], '3H', 3.97, 3.97)] | 15 | 9 | 15 |
10.1021_acs.orglett.5b01283 | COC(=O)c1ccc(C(=O)NCCO)c(OC)c1 | 6 | 6 | [0.38722428 0.7960938 0.60965076 0.87890633] | [0.08694853 0.90078127 0.61875003 0.91640627] | 1H NMR | 400MHz | CDCl3 | 8.27 (br. s., 1H), 8.17 (d, J=7.8 Hz, 1H), 7.66 (d, J=7.8 Hz, 1H), 7.58 (br. s., 1H), 3.98 (s, 3H), 3.91 (s, 3H), 3.80 (br. s., 2H), 3.61 (d, J=4.3 Hz, 2H), 3.28 (br. s., 1H), 13 | null | [('brs', [], '1H', 8.27, 8.27), ('d', ['7.8Hz'], '1H', 8.17, 8.17), ('d', ['7.8Hz'], '1H', 7.66, 7.66), ('brs', [], '1H', 7.58, 7.58), ('s', [], '3H', 3.98, 3.98), ('s', [], '3H', 3.91, 3.91), ('brs', [], '2H', 3.8, 3.8), ('d', ['4.3Hz'], '2H', 3.61, 3.61), ('brs', [], '1H', 3.28, 3.28)] | 15 | 9 | 15 |
10.1021_acs.orglett.5b01283 | COc1cc(C(C)=O)ccc1C(=O)N1CCOCC1 | 7 | 7 | [0.41351106 0.20859375 0.58386954 0.29179689] | [0.0889706 0.31308596 0.62987134 0.32832032] | 1H NMR | 400MHz | CDCl3 | 7.60-7.55 (m, 1H), 7.53 (s, 1H), 7.35 (d, J=7.8 Hz, 1H), 3.91 (s, 3H), 3.89-3.82 (m, 1H), 3.82-3.69 (m, 3H), 3.68-3.52 (m, 2H), 3.23 (td, J=4.7, 14.8 Hz, 2H), 2.62 (s, 3H), 13 | null | [('m', [], '1H', 7.6, 7.55), ('s', [], '1H', 7.53, 7.53), ('d', ['7.8Hz'], '1H', 7.35, 7.35), ('s', [], '3H', 3.91, 3.91), ('m', [], '1H', 3.89, 3.82), ('m', [], '3H', 3.82, 3.69), ('m', [], '2H', 3.68, 3.52), ('td', ['4.7Hz', '14.8Hz'], '2H', 3.23, 3.23), ('s', [], '3H', 2.62, 2.62)] | 17 | 7 | 17 |
10.1021_acs.orglett.5b01283 | C[C@H](NC(=O)c1cccc(C#N)c1)c1ccccc1 | 7 | 7 | [0.39278494 0.48515628 0.60409012 0.5460938 ] | [0.08694853 0.59531252 0.91295958 0.74218758] | 1H NMR | 400MHz | CDCl3 | 8.06 (s, 1H), 8.01 (d, J=7.8 Hz, 1H), 7.77 (d, J=7.8 Hz, 1H), 7.64-7.51 (m, 1H), 7.47-7.28 (m, 5H), 6.61-6.37 (m, 1H), 5.33 (quin, J=7.0 Hz, 1H), 1.63 (d, J=7.0 Hz, 3H), 13 | null | [('s', [], '1H', 8.06, 8.06), ('d', ['7.8Hz'], '1H', 8.01, 8.01), ('d', ['7.8Hz'], '1H', 7.77, 7.77), ('m', [], '1H', 7.64, 7.51), ('m', [], '5H', 7.47, 7.28), ('m', [], '1H', 6.61, 6.37), ('p', ['7.0Hz'], '1H', 5.33, 5.33), ('d', ['7.0Hz'], '3H', 1.63, 1.63)] | 14 | 10 | 14 |
10.1021_acs.orglett.5b01283 | O=C(c1cccc(C(F)(F)F)c1)N1CCCCC1 | 7 | 7 | [0.41351106 0.75781258 0.583364 0.8195313 ] | [0.08593751 0.86875006 0.90992657 0.91562506] | 1H NMR | 400MHz | CDCl3 | 7.66 (br. s., 2H), 7.61-7.48 (m, 2H), 3.72 (br. s., 2H), 3.32 (br. s., 2H), 1.69 (br. s., 3H), 1.63-1.42 (m, 3H), 13 | null | [('brs', [], '2H', 7.66, 7.66), ('m', [], '2H', 7.61, 7.48), ('brs', [], '2H', 3.72, 3.72), ('brs', [], '2H', 3.32, 3.32), ('brs', [], '3H', 1.69, 1.69), ('m', [], '3H', 1.63, 1.42)] | 14 | 7 | 14 |
10.1002_chem.202302335 | COC(=O)C(=CC=O)/C=C/c1ccc(C)cc1 | 3 | 3 | [0.124622 0.4203125 0.34623363 0.53125 ] | [0.36391835 0.4078125 0.88092005 0.5671875 ] | 1H NMR | 400 MHz | CD3COCD3 | 10.28 (d, J = 7.2 Hz, 1 H), 7.64 (d, J = 16.0 Hz, 1 H), 7.55-7.53 (m, 2 H), 7.22-7.17 (m, 3 H), 6.38 (d, J = 7.2 Hz, 1 H), 3.86 (s, 3 H), 2.32 (s, 3 H) | null | [('d', ['7.2Hz'], '1H', 10.28, 10.28), ('d', ['16.0Hz'], '1H', 7.64, 7.64), ('m', [], '2H', 7.55, 7.53), ('m', [], '3H', 7.22, 7.17), ('d', ['7.2Hz'], '1H', 6.38, 6.38), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 2.32, 2.32)] | 14 | 8 | 14 |
10.1002_chem.202302335 | COC(=O)C(=CC=O)/C=C/c1ccc(C)cc1 | 3 | 3 | [0.124622 0.4203125 0.34623363 0.53125 ] | [0.36391835 0.4078125 0.88092005 0.5671875 ] | 13C NMR | 101 MHz | CD3COCD3 | 191.3, 167.0, 146.0, 140.8, 139.9, 133.4, 130.1, 129.6 (2 CH), 127.8 (2 CH), 118.3, 52.3, 20.5 | null | [(191.3, None, None), (167.0, None, None), (146.0, None, None), (140.8, None, None), (139.9, None, None), (133.4, None, None), (130.1, None, None), (129.6, None, None), (127.8, None, None), (118.3, None, None), (52.3, None, None), (20.5, None, None)] | 14 | 12 | 12 |
10.1002_chem.202302335 | COC(=O)C(=CC=O)/C=C/c1ccc(C)cc1 | 3 | 3 | [0.12489833 0.62890625 0.34595731 0.73984375] | [0.36391835 0.61210937 0.88092005 0.75742188] | 1H NMR | 400 MHz | CDCl3 | 9.81 (d, J = 7.6 Hz, 1 H), 7.39 (d, J = 8.2 Hz, 2 H), 7.20-7.17 (m, 2 H), 6.98 (d, J = 16.0 Hz, 1 H), 6.82 (dd, J = 16.4, 0.8 Hz, 1 H), 6.21 (d, J = 7.6 Hz, 1 H), 3.98 (s, 3 H), 2.37 (s, 3 H) | null | [('d', ['7.6Hz'], '1H', 9.81, 9.81), ('d', ['8.2Hz'], '2H', 7.39, 7.39), ('m', [], '2H', 7.2, 7.17), ('d', ['16.0Hz'], '1H', 6.98, 6.98), ('dd', ['16.4Hz', '0.8Hz'], '1H', 6.82, 6.82), ('d', ['7.6Hz'], '1H', 6.21, 6.21), ('s', [], '3H', 3.98, 3.98), ('s', [], '3H', 2.37, 2.37)] | 14 | 8 | 14 |
10.1002_chem.202302335 | COC(=O)C(=CC=O)/C=C/c1ccc(C)cc1 | 3 | 3 | [0.12489833 0.62890625 0.34595731 0.73984375] | [0.36391835 0.61210937 0.88092005 0.75742188] | 13C NMR | 101 MHz | CD3COCD3 | 190.4, 166.4, 150.6, 140.1, 139.1, 133.1, 129.7 (2 CH), 128.6, 127.7 (2 CH), 123.8, 52.3, 20.5 | null | [(190.4, None, None), (166.4, None, None), (150.6, None, None), (140.1, None, None), (139.1, None, None), (133.1, None, None), (129.7, None, None), (128.6, None, None), (127.7, None, None), (123.8, None, None), (52.3, None, None), (20.5, None, None)] | 14 | 12 | 12 |
10.1002_chem.202302335 | O=CC=C(c1ccc([N+](=O)[O-])cc1)/C=C/c1ccccc1 | 7 | 7 | [0.12379303 0.60234375 0.34872055 0.70859375] | [0.11826656 0.57734375 0.88202535 0.75 ] | 1H NMR | 400 MHz | CDCl3 | 10.28 (d, J = 7.2 Hz, 1 H), 8.30 (d, J = 8.8 Hz, 2 H), 7.80 (d, J = 15.6 Hz, 1 H), 7.60 (d, J = 8.8 Hz, 2 H), 7.47-7.49 (m, 2 H), 7.35-7.41 (m, 3 H), 6.68 (d, J = 16.0 Hz, 1 H), 6.12 (d, J = 7.2 Hz, 1 H) | null | [('d', ['7.2Hz'], '1H', 10.28, 10.28), ('d', ['8.8Hz'], '2H', 8.3, 8.3), ('d', ['15.6Hz'], '1H', 7.8, 7.8), ('d', ['8.8Hz'], '2H', 7.6, 7.6), ('m', [], '2H', 7.49, 7.47), ('m', [], '3H', 7.41, 7.35), ('d', ['16.0Hz'], '1H', 6.68, 6.68), ('d', ['7.2Hz'], '1H', 6.12, 6.12)] | 13 | 9 | 13 |
10.1002_chem.202302335 | [N+](c1ccc(/C(=C/Cc2ccccc2)CC(=O)OC)cc1)(=O)[O-] | 8 | 7 | [0.12296406 0.12441406 0.37358968 0.22636719] | [0.12047715 0.75234375 0.8803674 0.78359375] | 1H NMR | 400 MHz | CDCl3 | 8.22 (d, J = 8.8 Hz, 2 H), 7.53 (d, J = 8.8 Hz, 2 H), 7.22-7.26 (m, 2 H), 7.15-7.18 (m, 3 H), 6.08 (s, 1 H), 3.76 (s, 3 H), 3.38-3.42 (m, 2 H), 2.70-2.74 (m, 2 H) | null | [('d', ['8.8Hz'], '2H', 8.22, 8.22), ('d', ['8.8Hz'], '2H', 7.53, 7.53), ('m', [], '2H', 7.26, 7.22), ('m', [], '3H', 7.18, 7.15), ('s', [], '1H', 6.08, 6.08), ('s', [], '3H', 3.76, 3.76), ('m', [], '2H', 3.42, 3.38), ('m', [], '2H', 2.74, 2.7)] | 17 | 9 | 17 |
10.1002_chem.202302335 | O=CC=C/C=C/c1cccc(Cl)c1Cl | 11 | 11 | [0.12351671 0.24414062 0.32854892 0.31445312] | [0.11826656 0.21875 0.87981476 0.40859375] | 1H NMR | 600 MHz | CDCl3 | 9.66 (d, J = 7.8 Hz, 1 H), 7.57 (d, J = 7.8 Hz, 1 H), 7.44-7.47 (m, 2 H), 7.33 (dd, J = 15.0, 10.8 Hz, 1 H), 7.23 (t, J = 7.8 Hz, 1 H), 6.98 (dd, J = 15.6, 10.8 Hz, 1 H), 6.32 (dd, J = 15.0, 7.8 Hz, 1 H) | null | [('d', ['7.8Hz'], '1H', 9.66, 9.66), ('d', ['7.8Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 7.47, 7.44), ('dd', ['15.0Hz', '10.8Hz'], '1H', 7.33, 7.33), ('t', ['7.8Hz'], '1H', 7.23, 7.23), ('dd', ['15.6Hz', '10.8Hz'], '1H', 6.98, 6.98), ('dd', ['15.0Hz', '7.8Hz'], '1H', 6.32, 6.32)] | 8 | 8 | 8 |
10.1002_chem.202302335 | COC1C=C(/C=C/c2cc(Cl)ccc2Cl)C(=O)O1 | 15 | 15 | [0.12296406 0.475 0.28046859 0.6203125 ] | [0.20972971 0.45703125 0.87981476 0.62578125] | 1H NMR | 600 MHz | DMSO-d6 | 7.91-7.94 (m, 2 H), 7.52-7.54 (m, 2 H), 7.41 (dt, J = 8.4, 2.4 Hz, 1 H), 7.19 (d, J = 16.2 Hz, 1 H), 6.10 (s, 1 H), 3.48 (s, 3 H) | null | [('m', [], '2H', 7.94, 7.91), ('m', [], '2H', 7.54, 7.52), ('dt', ['8.4Hz', '2.4Hz'], '1H', 7.41, 7.41), ('d', ['16.2Hz'], '1H', 7.19, 7.19), ('s', [], '1H', 6.1, 6.1), ('s', [], '3H', 3.48, 3.48)] | 10 | 8 | 10 |
10.1002_chem.202302335 | COC1C=C(/C=C/c2cc(Cl)ccc2Cl)C(=O)O1 | 15 | 15 | [0.12296406 0.475 0.28046859 0.6203125 ] | [0.20972971 0.45703125 0.87981476 0.62578125] | 13C NMR | 151 MHz | DMSO-d6 | 169.5, 146.5, 136.0, 132.9, 131.9, 131.8, 131.2, 130.3, 129.5, 126.8, 122.0, 102.7, 56.7 | null | [(169.5, None, None), (146.5, None, None), (136.0, None, None), (132.9, None, None), (131.9, None, None), (131.8, None, None), (131.2, None, None), (130.3, None, None), (129.5, None, None), (126.8, None, None), (122.0, None, None), (102.7, None, None), (56.7, None, None)] | 13 | 13 | 13 |
10.1002_chem.202302335 | COCCOC1C=C(C=Cc2cc(Cl)ccc2Cl)C(=O)O1 | 20 | 20 | [0.12434568 0.26015625 0.3807741 0.36015625] | [0.39873514 0.240625 0.88092005 0.37265625] | 1H NMR | 600 MHz | DMSO-d6 | 7.92 (d, J = 16.2 Hz, 2 H), 7.52-7.53 (m, 2 H), 7.41 (dd, J = 8.4, 1.8 Hz, 1 H), 7.18 (d, J = 16.2 Hz, 1 H), 6.18 (s, 1 H), 3.83 (t, J = 4.8 Hz, 2 H), 3.50 (t, J = 4.2 Hz, 2 H), 3.25 (s, 3 H) | null | [('d', ['16.2Hz'], '2H', 7.92, 7.92), ('m', [], '2H', 7.53, 7.52), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.41, 7.41), ('d', ['16.2Hz'], '1H', 7.18, 7.18), ('s', [], '1H', 6.18, 6.18), ('t', ['4.8Hz'], '2H', 3.83, 3.83), ('t', ['4.2Hz'], '2H', 3.5, 3.5), ('s', [], '3H', 3.25, 3.25)] | 14 | 10 | 14 |
10.1002_chem.202302335 | COCCOC1C=C(C=Cc2cc(Cl)ccc2Cl)C(=O)O1 | 20 | 20 | [0.12434568 0.26015625 0.3807741 0.36015625] | [0.39873514 0.240625 0.88092005 0.37265625] | 13C NMR | 151 MHz | DMSO-d6 | 169.6, 146.7, 136.1, 132.9, 131.9, 131.9, 131.1, 130.4, 129.6, 126.9, 122.1, 102.0, 71.2 (CH2), 69.0 (CH2), 58.6 | null | [(169.6, None, None), (146.7, None, None), (136.1, None, None), (132.9, None, None), (131.9, None, None), (131.9, None, None), (131.1, None, None), (130.4, None, None), (129.6, None, None), (126.9, None, None), (122.1, None, None), (102.0, None, None), (71.2, None, None), (69.0, None, None), (58.6, None, None)] | 15 | 15 | 15 |
10.1002_chem.202302335 | CCCOC1C=C(C=Cc2cc(Cl)ccc2Cl)C(=O)O1 | 22 | 22 | [0.12296406 0.29140625 0.326062 0.4375 ] | [0.25863901 0.26992187 0.87981476 0.44101563] | 1H NMR | 600 MHz | DMSO-d6 | 7.91-7.93 (m, 2 H), 7.52-7.54 (m, 2 H), 7.41 (dd, J = 8.4, 2.4 Hz, 1 H), 7.18 (d, J = 16.2 Hz, 1 H), 6.16 (s, 1 H), 3.68-3.72 (m, 1 H), 3.62-3.66 (m, 1 H), 1.59 (t, J = 7.2 Hz, 1 H), 1.56 (t, J = 7.2 Hz, 1 H), 0.88 (t, J = 7.2 Hz, 3 H) | null | [('m', [], '2H', 7.93, 7.91), ('m', [], '2H', 7.54, 7.52), ('dd', ['8.4Hz', '2.4Hz'], '1H', 7.41, 7.41), ('d', ['16.2Hz'], '1H', 7.18, 7.18), ('s', [], '1H', 6.16, 6.16), ('m', [], '1H', 3.72, 3.68), ('m', [], '1H', 3.66, 3.62), ('t', ['7.2Hz'], '1H', 1.59, 1.59), ('t', ['7.2Hz'], '1H', 1.56, 1.56), ('t', ['7.2Hz'], '3... | 14 | 10 | 14 |
10.1002_chem.202302335 | CCCOC1C=C(C=Cc2cc(Cl)ccc2Cl)C(=O)O1 | 22 | 22 | [0.12296406 0.29140625 0.326062 0.4375 ] | [0.25863901 0.26992187 0.87981476 0.44101563] | 13C NMR | 151 MHz | DMSO-d6 | 169.7, 146.9, 136.1, 132.9, 131.9, 131.8, 131.1, 130.4, 129.5, 126.9, 122.1, 102.0, 71.4 (CH2), 22.9 (CH2), 10.8 | null | [(169.7, None, None), (146.9, None, None), (136.1, None, None), (132.9, None, None), (131.9, None, None), (131.8, None, None), (131.1, None, None), (130.4, None, None), (129.5, None, None), (126.9, None, None), (122.1, None, None), (102.0, None, None), (71.4, None, None), (22.9, None, None), (10.8, None, None)] | 15 | 15 | 15 |
10.1002_chem.202302335 | CC(C)OC1C=C(/C=C/c2cc(Cl)ccc2Cl)C(=O)O1 | 24 | 24 | [0.12241141 0.27089844 0.33877289 0.39394531] | [0.11826656 0.24921875 0.88092005 0.40234375] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 16.0 Hz, 1 H), 7.57 (d, J = 2.4 Hz, 1 H), 7.32 (d, J = 8.4 Hz, 1 H), 7.21 (dd, J = 8.4, 2.4 Hz, 1 H), 7.06 (d, J = 0.8 Hz, 1 H), 6.77 (d, J = 16.0 Hz, 1 H), 6.00 (d, J = 1.6 Hz, 1 H), 4.13 (hept, J = 6.4, 6.0 Hz, 1 H), 1.30 (dd, J = 8.4, 6.4 Hz, 6 H) | null | [('d', ['16.0Hz'], '1H', 7.97, 7.97), ('d', ['2.4Hz'], '1H', 7.57, 7.57), ('d', ['8.4Hz'], '1H', 7.32, 7.32), ('dd', ['8.4Hz', '2.4Hz'], '1H', 7.21, 7.21), ('d', ['0.8Hz'], '1H', 7.06, 7.06), ('d', ['16.0Hz'], '1H', 6.77, 6.77), ('d', ['1.6Hz'], '1H', 6.0, 6.0), ('hept', ['6.4Hz', '6.0Hz'], '1H', 4.13, 4.13), ('dd', ['... | 14 | 9 | 14 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cc(Br)ccc2Br)C(=O)O1 | 25 | 25 | [0.12268774 0.47734375 0.28433712 0.62421875] | [0.30257448 0.45976563 0.87981476 0.63085938] | 1H NMR | 600 MHz | DMSO-d6 | 7.99 (d, J = 2.4 Hz, 1 H), 7.89 (d, J = 16.8 Hz, 1 H), 7.61 (d, J = 8.4 Hz, 1 H), 7.51 (s, 1 H), 7.45 (dd, J = 8.4, 2.4 Hz, 1 H), 7.16 (d, J = 16.2 Hz, 1 H), 6.09 (s, 1 H), 3.48 (s, 3 H) | null | [('d', ['2.4Hz'], '1H', 7.99, 7.99), ('d', ['16.8Hz'], '1H', 7.89, 7.89), ('d', ['8.4Hz'], '1H', 7.61, 7.61), ('s', [], '1H', 7.51, 7.51), ('dd', ['8.4Hz', '2.4Hz'], '1H', 7.45, 7.45), ('d', ['16.2Hz'], '1H', 7.16, 7.16), ('s', [], '1H', 6.09, 6.09), ('s', [], '3H', 3.48, 3.48)] | 10 | 8 | 10 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cc(Br)ccc2Br)C(=O)O1 | 25 | 25 | [0.12268774 0.47734375 0.28433712 0.62421875] | [0.30257448 0.45976563 0.87981476 0.63085938] | 13C NMR | 151 MHz | DMSO-d6 | 169.5, 146.6, 138.1, 135.3, 133.4, 132.1, 131.2, 129.9, 123.1, 122.2, 121.8, 102.7, 56.7 | null | [(169.5, None, None), (146.6, None, None), (138.1, None, None), (135.3, None, None), (133.4, None, None), (132.1, None, None), (131.2, None, None), (129.9, None, None), (123.1, None, None), (122.2, None, None), (121.8, None, None), (102.7, None, None), (56.7, None, None)] | 13 | 13 | 13 |
10.1002_chem.202302335 | COC1C=C(/C=C/c2cc(Cl)ccc2Br)C(=O)O1 | 28 | 28 | [0.12351671 0.51210937 0.28267918 0.65742188] | [0.28627138 0.4921875 0.87981476 0.6671875 ] | 1H NMR | 600 MHz | DMSO-d6 | 7.90 (d, J = 16.2 Hz, 1 H), 7.88 (d, J = 2.4 Hz, 1 H), 7.68 (d, J = 9.0 Hz, 1 H), 7.51 (s, 1 H), 7.33 (dd, J = 9.0, 2.4 Hz, 1 H), 7.16 (d, J = 16.2 Hz, 1 H), 6.09 (s, 1 H), 3.48 (s, 3 H) | null | [('d', ['16.2Hz'], '1H', 7.9, 7.9), ('d', ['2.4Hz'], '1H', 7.88, 7.88), ('d', ['9.0Hz'], '1H', 7.68, 7.68), ('s', [], '1H', 7.51, 7.51), ('dd', ['9.0Hz', '2.4Hz'], '1H', 7.33, 7.33), ('d', ['16.2Hz'], '1H', 7.16, 7.16), ('s', [], '1H', 6.09, 6.09), ('s', [], '3H', 3.48, 3.48)] | 10 | 8 | 10 |
10.1002_chem.202302335 | COC1C=C(/C=C/c2cc(Cl)ccc2Br)C(=O)O1 | 28 | 28 | [0.12351671 0.51210937 0.28267918 0.65742188] | [0.28627138 0.4921875 0.87981476 0.6671875 ] | 13C NMR | 150 MHz | DMSO-d6 | 169.5, 146.6, 137.8, 135.1, 133.6, 132.3, 131.2, 130.6, 127.1, 122.5, 122.2, 102.7, 56.8 | null | [(169.5, None, None), (146.6, None, None), (137.8, None, None), (135.1, None, None), (133.6, None, None), (132.3, None, None), (131.2, None, None), (130.6, None, None), (127.1, None, None), (122.5, None, None), (122.2, None, None), (102.7, None, None), (56.8, None, None)] | 13 | 13 | 13 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cc(Cl)cc(Cl)c2)C(=O)O1 | 31 | 31 | [0.12268774 0.49296875 0.31224581 0.63828125] | [0.32523303 0.475 0.87981476 0.64453125] | 1H NMR | 400 MHz | DMSO-d6 | 7.63 (d, J = 2.4 Hz, 2 H), 7.49-7.53 (m, 2 H), 7.43 (s, 1 H), 7.12 (d, J = 16.4 Hz, 1 H), 6.05 (s, 1 H), 3.27 (s, 3 H) | null | [('d', ['2.4Hz'], '2H', 7.63, 7.63), ('m', [], '2H', 7.53, 7.49), ('s', [], '1H', 7.43, 7.43), ('d', ['16.4Hz'], '1H', 7.12, 7.12), ('s', [], '1H', 6.05, 6.05), ('s', [], '3H', 3.27, 3.27)] | 10 | 7 | 10 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cc(Br)cc(Br)c2)C(=O)O1 | 34 | 34 | [0.12324038 0.4796875 0.3144564 0.6265625 ] | [0.33048318 0.46015625 0.87981476 0.63046875] | 1H NMR | 600 MHz | DMSO-d6 | 7.84 (s, 2 H), 7.77 (s, 1 H), 7.53 (d, J = 16.2 Hz, 1 H), 7.46 (s, 1 H), 7.16 (d, J = 16.8 Hz, 1 H), 6.09 (s, 1 H), 3.47 (s, 3 H) | null | [('s', [], '2H', 7.84, 7.84), ('s', [], '1H', 7.77, 7.77), ('d', ['16.2Hz'], '1H', 7.53, 7.53), ('s', [], '1H', 7.46, 7.46), ('d', ['16.8Hz'], '1H', 7.16, 7.16), ('s', [], '1H', 6.09, 6.09), ('s', [], '3H', 3.47, 3.47)] | 10 | 7 | 10 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cc(Br)cc(Br)c2)C(=O)O1 | 34 | 34 | [0.12324038 0.4796875 0.3144564 0.6265625 ] | [0.33048318 0.46015625 0.87981476 0.63046875] | 13C NMR | 151 MHz | DMSO-d6 | 169.6, 145.7, 140.7, 133.7, 132.7, 131.4, 129.2 (2 CH), 123.5, 120.6, 102.8, 56.8 | null | [(169.6, None, None), (145.7, None, None), (140.7, None, None), (133.7, None, None), (132.7, None, None), (131.4, None, None), (129.2, None, None), (123.5, None, None), (120.6, None, None), (102.8, None, None), (56.8, None, None)] | 13 | 11 | 11 |
10.1002_chem.202302335 | COC(=O)C(=CC=O)/C=C/c1c(Cl)cccc1Cl | 39 | 39 | [0.12379303 0.26601562 0.30146919 0.37695312] | [0.20834809 0.24882813 0.8803674 0.39257812] | 1H NMR | 600 MHz | CDCl3 | 10.20 (d, J = 7.2 Hz, 1 H), 7.37 (d, J = 7.8 Hz, 2 H), 7.35 (d, J = 15.6 Hz, 1 H), 7.19 (t, J = 7.8 Hz, 1 H), 7.05 (d, J = 16.2 Hz, 1 H), 6.63 (d, J = 7.2 Hz, 1 H), 2.47 (s, 3 H) | null | [('d', ['7.2Hz'], '1H', 10.2, 10.2), ('d', ['7.8Hz'], '2H', 7.37, 7.37), ('d', ['15.6Hz'], '1H', 7.35, 7.35), ('t', ['7.8Hz'], '1H', 7.19, 7.19), ('d', ['16.2Hz'], '1H', 7.05, 7.05), ('d', ['7.2Hz'], '1H', 6.63, 6.63), ('s', [], '3H', 2.47, 2.47)] | 10 | 7 | 10 |
10.1002_chem.202302335 | COC(=O)C(=CC=O)/C=C/c1c(Cl)cccc1Cl | 39 | 39 | [0.12379303 0.26601562 0.30146919 0.37695312] | [0.20834809 0.24882813 0.8803674 0.39257812] | 13C NMR | 151 MHz | CDCl3 | 192.7, 190.9, 150.8, 135.3, 134.3, 132.4, 129.5, 129.2, 128.3 (3 CH), 126.2, 11.9 | null | [(192.7, None, None), (190.9, None, None), (150.8, None, None), (135.3, None, None), (134.3, None, None), (132.4, None, None), (129.5, None, None), (129.2, None, None), (128.3, None, None), (126.2, None, None), (11.9, None, None)] | 13 | 11 | 11 |
10.1002_chem.202302335 | COC1C=C(/C=C/c2c(Cl)cccc2Cl)C(=O)O1 | 39 | 39 | [0.12324038 0.45703125 0.28571874 0.57890625] | [0.29677169 0.43671875 0.8803674 0.58984375] | 1H NMR | 400 MHz | DMSO-d6 | 7.63 (d, J = 16.8 Hz, 1 H), 7.57 (s, 1 H), 7.47 (d, J = 8.0 Hz, 2 H), 7.29 (t, J = 8.4 Hz, 1 H), 6.86 (d, J = 16.8 Hz, 1 H), 6.04 (s, 1 H), 3.43 (s, 3 H) | null | [('d', ['16.8Hz'], '1H', 7.63, 7.63), ('s', [], '1H', 7.57, 7.57), ('d', ['8.0Hz'], '2H', 7.47, 7.47), ('t', ['8.4Hz'], '1H', 7.29, 7.29), ('d', ['16.8Hz'], '1H', 6.86, 6.86), ('s', [], '1H', 6.04, 6.04), ('s', [], '3H', 3.43, 3.43)] | 10 | 7 | 10 |
10.1002_chem.202302335 | COC1C=C(/C=C/c2ccccc2Cl)C(=O)O1 | 42 | 42 | [0.12351671 0.4546875 0.28157388 0.5765625 ] | [0.29207418 0.43671875 0.87981476 0.59609375] | 1H NMR | 400 MHz | CDCl3 | 8.03 (d, J = 16.4 Hz, 1 H), 7.58-7.60 (m, 1 H), 7.36-7.39 (m, 1 H), 7.22-7.25 (m, 2 H), 7.04 (s, 1 H), 6.77 (d, J = 16.8 Hz, 1 H), 5.83 (s, 1 H), 3.58 (s, 3 H) | null | [('d', ['16.4Hz'], '1H', 8.03, 8.03), ('m', [], '1H', 7.6, 7.58), ('m', [], '1H', 7.39, 7.36), ('m', [], '2H', 7.25, 7.22), ('s', [], '1H', 7.04, 7.04), ('d', ['16.8Hz'], '1H', 6.77, 6.77), ('s', [], '1H', 5.83, 5.83), ('s', [], '3H', 3.58, 3.58)] | 11 | 9 | 11 |
10.1002_chem.202302335 | COC1C=C(/C=C/c2ccccc2Cl)C(=O)O1 | 42 | 42 | [0.12351671 0.4546875 0.28157388 0.5765625 ] | [0.29207418 0.43671875 0.87981476 0.59609375] | 13C NMR | 101 MHz | CDCl3 | 169.5, 141.0, 134.3, 134.3, 133.2, 133.1, 130.1, 130.0, 127.1, 126.8, 118.4, 102.3, 57.0 | null | [(169.5, None, None), (141.0, None, None), (134.3, None, None), (134.3, None, None), (133.2, None, None), (133.1, None, None), (130.1, None, None), (130.0, None, None), (127.1, None, None), (126.8, None, None), (118.4, None, None), (102.3, None, None), (57.0, None, None)] | 13 | 13 | 13 |
10.1002_chem.202302335 | COC1C=C(C=Cc2ccc(C(F)(F)F)cc2)C(=O)O1 | 45 | 45 | [0.12324038 0.53984375 0.30174551 0.684375 ] | [0.31583802 0.51640625 0.87981476 0.68515625] | 1H NMR | 300 MHz | CDCl3 | 7.79 (d, J = 16.2 Hz, 1 H), 7.57-7.64 (m, 4 H), 7.04 (s, 1 H), 6.89 (d, J = 16.2 Hz, 1 H), 5.86 (s, 1 H), 3.61 (s, 3 H) | null | [('d', ['16.2Hz'], '1H', 7.79, 7.79), ('m', [], '4H', 7.64, 7.57), ('s', [], '1H', 7.04, 7.04), ('d', ['16.2Hz'], '1H', 6.89, 6.89), ('s', [], '1H', 5.86, 5.86), ('s', [], '3H', 3.61, 3.61)] | 11 | 7 | 11 |
10.1002_chem.202302335 | COC1C=C(/C=C/c2ccc(Br)cc2)C(=O)O1 | 48 | 48 | [0.12296406 0.49609375 0.28544241 0.63984375] | [0.27190255 0.4765625 0.87981476 0.6484375 ] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 16.4 Hz, 1 H), 7.47 (d, J = 8.4 Hz, 2 H), 7.34 (d, J = 8.4 Hz, 2 H), 6.96 (s, 1 H), 6.77 (d, J = 16.4 Hz, 1 H), 5.81 (s, 1 H), 3.57 (s, 3 H) | null | [('d', ['16.4Hz'], '1H', 7.66, 7.66), ('d', ['8.4Hz'], '2H', 7.47, 7.47), ('d', ['8.4Hz'], '2H', 7.34, 7.34), ('s', [], '1H', 6.96, 6.96), ('d', ['16.4Hz'], '1H', 6.77, 6.77), ('s', [], '1H', 5.81, 5.81), ('s', [], '3H', 3.57, 3.57)] | 11 | 7 | 11 |
10.1002_chem.202302335 | COC1C=C(/C=C/c2ccc(Br)cc2)C(=O)O1 | 48 | 48 | [0.12296406 0.49609375 0.28544241 0.63984375] | [0.27190255 0.4765625 0.87981476 0.6484375 ] | 13C NMR | 101 MHz | CDCl3 | 169.5, 141.0, 135.9, 135.1, 132.8, 132.1 (2 CH), 128.6 (2 CH), 123.2, 116.8, 102.2, 57.0 | null | [(169.5, None, None), (141.0, None, None), (135.9, None, None), (135.1, None, None), (132.8, None, None), (132.1, None, None), (128.6, None, None), (123.2, None, None), (116.8, None, None), (102.2, None, None), (57.0, None, None)] | 13 | 11 | 11 |
10.1002_chem.202302335 | CCOC1C=C(C=Cc2ccc(Cl)cc2)C(=O)O1 | 51 | 51 | [0.12296406 0.4625 0.31252214 0.6046875 ] | [0.3155617 0.44375 0.8803674 0.61328125] | 1H NMR | 600 MHz | CDCl3 | 7.69 (d, J = 16.2 Hz, 1 H), 7.43 (d, J = 8.4 Hz, 2 H), 7.33 (d, J = 8.4 Hz, 2 H), 6.99 (s, 1 H), 6.78 (d, J = 16.2 Hz, 1 H), 5.91 (s, 1 H), 3.94-3.99 (m, 1 H), 3.75-3.80 (m, 1 H), 1.30 (t, J = 6.6 Hz, 3 H) | null | [('d', ['16.2Hz'], '1H', 7.69, 7.69), ('d', ['8.4Hz'], '2H', 7.43, 7.43), ('d', ['8.4Hz'], '2H', 7.33, 7.33), ('s', [], '1H', 6.99, 6.99), ('d', ['16.2Hz'], '1H', 6.78, 6.78), ('s', [], '1H', 5.91, 5.91), ('m', [], '1H', 3.99, 3.94), ('m', [], '1H', 3.8, 3.75), ('t', ['6.6Hz'], '3H', 1.3, 1.3)] | 13 | 8 | 13 |
10.1002_chem.202302335 | CCOC1C=C(C=Cc2ccc(Cl)cc2)C(=O)O1 | 51 | 51 | [0.12296406 0.4625 0.31252214 0.6046875 ] | [0.3155617 0.44375 0.8803674 0.61328125] | 13C NMR | 151 MHz | CDCl3 | 169.7, 141.2, 135.6, 134.8, 134.6, 132.5, 129.0 (2 CH), 128.3 (2 CH), 116.7, 101.3, 66.1 (CH2), 15.1 | null | [(169.7, None, None), (141.2, None, None), (135.6, None, None), (134.8, None, None), (134.6, None, None), (132.5, None, None), (129.0, None, None), (128.3, None, None), (116.7, None, None), (101.3, None, None), (66.1, None, None), (15.1, None, None)] | 14 | 12 | 12 |
10.1002_chem.202302335 | CC(C)OC1C=C(C=Cc2ccc(Cl)cc2)C(=O)O1 | 54 | 54 | [0.12296406 0.26953125 0.31418008 0.4109375 ] | [0.25532313 0.25078125 0.88092005 0.42421875] | 1H NMR | 600 MHz | CDCl3 | 7.68 (d, J = 16.2 Hz, 1 H), 7.42 (d, J = 7.8 Hz, 2 H), 7.33 (d, J = 7.8 Hz, 2 H), 6.96 (s, 1 H), 6.77 (d, J = 16.2 Hz, 1 H), 5.98 (s, 1 H), 4.13 (spt, J = 6.6 Hz, 1 H), 1.31 (d, J = 6.0 Hz, 3 H), 1.29 (d, J = 6.6 Hz, 3 H) | null | [('d', ['16.2Hz'], '1H', 7.68, 7.68), ('d', ['7.8Hz'], '2H', 7.42, 7.42), ('d', ['7.8Hz'], '2H', 7.33, 7.33), ('s', [], '1H', 6.96, 6.96), ('d', ['16.2Hz'], '1H', 6.77, 6.77), ('s', [], '1H', 5.98, 5.98), ('spt', ['6.6Hz'], '1H', 4.13, 4.13), ('d', ['6.0Hz'], '3H', 1.31, 1.31), ('d', ['6.6Hz'], '3H', 1.29, 1.29)] | 15 | 8 | 15 |
10.1002_chem.202302335 | CC(C)OC1C=C(C=Cc2ccc(Cl)cc2)C(=O)O1 | 54 | 54 | [0.12296406 0.26953125 0.31418008 0.4109375 ] | [0.25532313 0.25078125 0.88092005 0.42421875] | 13C NMR | 151 MHz | CDCl3 | 169.8, 141.6, 135.4, 134.7, 134.7, 132.3, 129.0 (2 CH), 128.3 (2 CH), 116.8, 100.1, 73.5, 23.2, 22.1 | null | [(169.8, None, None), (141.6, None, None), (135.4, None, None), (134.7, None, None), (134.7, None, None), (132.3, None, None), (129.0, None, None), (128.3, None, None), (116.8, None, None), (100.1, None, None), (73.5, None, None), (23.2, None, None), (22.1, None, None)] | 15 | 12 | 13 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cccc(C#N)c2)C(=O)O1 | 56 | 56 | [0.12296406 0.50625 0.32053553 0.6296875 ] | [0.33158848 0.48046875 0.88092005 0.64140625] | 1H NMR | 600 MHz | CDCl3 | 7.74-7.77 (m, 2 H), 7.70 (d, J = 7.8 Hz, 1 H), 7.59 (d, J = 7.2 Hz, 1 H), 7.48 (t, J = 7.8 Hz, 1 H), 7.05 (s, 1 H), 6.86 (d, J = 16.2 Hz, 1 H), 5.86 (s, 1 H), 3.61 (s, 3 H) | null | [('m', [], '2H', 7.77, 7.74), ('d', ['7.8Hz'], '1H', 7.7, 7.7), ('d', ['7.2Hz'], '1H', 7.59, 7.59), ('t', ['7.8Hz'], '1H', 7.48, 7.48), ('s', [], '1H', 7.05, 7.05), ('d', ['16.2Hz'], '1H', 6.86, 6.86), ('s', [], '1H', 5.86, 5.86), ('s', [], '3H', 3.61, 3.61)] | 11 | 9 | 11 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cccc(C#N)c2)C(=O)O1 | 56 | 56 | [0.12296406 0.50625 0.32053553 0.6296875 ] | [0.33158848 0.48046875 0.88092005 0.64140625] | 13C NMR | 151 MHz | CDCl3 | 169.2, 142.3, 137.3, 134.6, 132.3, 132.0, 131.3, 130.2, 129.7, 118.6, 118.4, 113.2, 102.1, 57.2 | null | [(169.2, None, None), (142.3, None, None), (137.3, None, None), (134.6, None, None), (132.3, None, None), (132.0, None, None), (131.3, None, None), (130.2, None, None), (129.7, None, None), (118.6, None, None), (118.4, None, None), (113.2, None, None), (102.1, None, None), (57.2, None, None)] | 14 | 14 | 14 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cccc([N+](=O)[O-])c2)C(=O)O1 | 59 | 59 | [0.12324038 0.52109375 0.32274612 0.64609375] | [0.29649536 0.5 0.87981476 0.665625 ] | 1H NMR | 600 MHz | CDCl3 | 8.37 (s, 1 H), 8.16 (d, J = 8.4 Hz, 1 H), 7.84 (d, J = 16.2 Hz, 1 H), 7.78 (d, J = 7.8 Hz, 1 H), 7.55 (t, J = 7.8 Hz, 1 H), 7.08 (s, 1 H), 6.94 (d, J = 16.2 Hz, 1 H), 5.87 (s, 1 H), 3.62 (s, 3 H) | null | [('s', [], '1H', 8.37, 8.37), ('d', ['8.4Hz'], '1H', 8.16, 8.16), ('d', ['16.2Hz'], '1H', 7.84, 7.84), ('d', ['7.8Hz'], '1H', 7.78, 7.78), ('t', ['7.8Hz'], '1H', 7.55, 7.55), ('s', [], '1H', 7.08, 7.08), ('d', ['16.2Hz'], '1H', 6.94, 6.94), ('s', [], '1H', 5.87, 5.87), ('s', [], '3H', 3.62, 3.62)] | 11 | 9 | 11 |
10.1002_chem.202302335 | COC1C=C(C=Cc2cccc([N+](=O)[O-])c2)C(=O)O1 | 59 | 59 | [0.12324038 0.52109375 0.32274612 0.64609375] | [0.29649536 0.5 0.87981476 0.665625 ] | 13C NMR | 151 MHz | CDCl3 | 169.2, 148.7, 142.6, 137.9, 134.5, 133.2, 132.2, 129.8, 123.4, 121.2, 119.0, 102.2, 57.2 | null | [(169.2, None, None), (148.7, None, None), (142.6, None, None), (137.9, None, None), (134.5, None, None), (133.2, None, None), (132.2, None, None), (129.8, None, None), (123.4, None, None), (121.2, None, None), (119.0, None, None), (102.2, None, None), (57.2, None, None)] | 13 | 13 | 13 |
10.1002_chem.202302335 | COC1C=C(/C=C/C=C/c2ccc(Br)cc2)C(=O)O1 | 66 | 66 | [0.12489833 0.55546875 0.38298469 0.67109375] | [0.40094573 0.53515625 0.88092005 0.68828125] | 1H NMR | 400 MHz | CDCl3 | 7.51 (dd, J = 15.6, 10.4 Hz, 1 H), 7.45 (d, J = 8.4 Hz, 2 H), 7.28 (d, J = 8.4 Hz, 2 H), 6.87 (d, J = 1.6 Hz, 1 H), 6.81 (dd, J = 15.6, 10.4 Hz, 1 H), 6.71 (d, J = 15.6 Hz, 1 H), 6.36 (d, J = 15.6 Hz, 1 H), 5.80 (d, J = 1.6 Hz, 1 H), 3.57 (s, 3 H) | null | [('dd', ['15.6Hz', '10.4Hz'], '1H', 7.51, 7.51), ('d', ['8.4Hz'], '2H', 7.45, 7.45), ('d', ['8.4Hz'], '2H', 7.28, 7.28), ('d', ['1.6Hz'], '1H', 6.87, 6.87), ('dd', ['15.6Hz', '10.4Hz'], '1H', 6.81, 6.81), ('d', ['15.6Hz'], '1H', 6.71, 6.71), ('d', ['15.6Hz'], '1H', 6.36, 6.36), ('d', ['1.6Hz'], '1H', 5.8, 5.8), ('s', [... | 13 | 9 | 13 |
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