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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_anie.202210201 | O=C(O)[C@@H]1CCCCC1 | 12 | 12 | [0.1516117 0.56640629 0.25489544 0.60546879] | [0.1488501 0.64921878 0.92900141 0.80390629] | 13C NMR | not_known | DMSO-d6 | 177.1, 42.7, 29.1, 25.9, 25.4 | null | [(177.1, None, None), (42.7, None, None), (29.1, None, None), (25.9, None, None), (25.4, None, None)] | 7 | 5 | 5 |
10.1002_anie.202210201 | CCCCCCC(=O)O | 12 | 12 | [0.15078323 0.81718753 0.31703139 0.83593757] | [0.14912627 0.88125001 0.92679215 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 11.65 (s, 1H), 2.35 (t, J = 7.5 Hz, 2H), 1.63 (p, J = 7.4 Hz, 2H), 1.32 (dd, J = 10.4, 4.9 Hz, 6H), 0.89 (t, J = 6.7 Hz, 3H) | null | [('s', [], '1H', 11.65, 11.65), ('t', ['7.5Hz'], '2H', 2.35, 2.35), ('p', ['7.4Hz'], '2H', 1.63, 1.63), ('dd', ['10.4Hz', '4.9Hz'], '6H', 1.32, 1.32), ('t', ['6.7Hz'], '3H', 0.89, 0.89)] | 14 | 7 | 14 |
10.1002_anie.202210201 | CCCCCCC(=O)O | 12 | 12 | [0.15078323 0.81718753 0.31703139 0.83593757] | [0.14912627 0.88125001 0.92679215 0.89687501] | 13C NMR | 100 MHz | CDCl3 | 180.6, 34.1, 31.42, 28.7, 24.6, 22.5, 14.0 | null | [(180.6, None, None), (34.1, None, None), (31.42, None, None), (28.7, None, None), (24.6, None, None), (22.5, None, None), (14.0, None, None)] | 7 | 7 | 7 |
10.1002_anie.202210201 | O=C(O)CCCc1ccccc1 | 13 | 13 | [0.15050707 0.23457032 0.31703139 0.26933595] | [0.14912627 0.31562501 0.92900141 0.46953128] | 1H NMR | not_known | DMSO-d6 | 12.09 (s, 1H), 7.32-7.24 (m, 2H), 7.19 (d, J = 7.1 Hz, 3H), 2.63-2.55 (m, 2H), 2.22 (t, J = 7.4 Hz, 2H), 1.81 (p, J = 7.5 Hz, 2H) | null | [('s', [], '1H', 12.09, 12.09), ('m', [], '2H', 7.32, 7.24), ('d', ['7.1Hz'], '3H', 7.19, 7.19), ('m', [], '2H', 2.63, 2.55), ('t', ['7.4Hz'], '2H', 2.22, 2.22), ('p', ['7.5Hz'], '2H', 1.81, 1.81)] | 12 | 7 | 12 |
10.1002_anie.202210201 | O=C(O)CCCc1ccccc1 | 13 | 13 | [0.15050707 0.23457032 0.31703139 0.26933595] | [0.14912627 0.31562501 0.92900141 0.46953128] | 13C NMR | not_known | DMSO-d6 | 174.7, 142.0, 128.8, 128.7, 126.2, 34.9, 33.5, 26.8 | null | [(174.7, None, None), (142.0, None, None), (128.8, None, None), (128.7, None, None), (126.2, None, None), (34.9, None, None), (33.5, None, None), (26.8, None, None)] | 10 | 8 | 8 |
10.1002_anie.202210201 | CCCCc1ccc(C(O)=O)cc1 | 13 | 13 | [0.15105939 0.48046879 0.29521478 0.52578126] | [0.14802163 0.56679689 0.92900141 0.74570318] | 1H NMR | not_known | DMSO-d6 | 12.78 (s, 1H), 7.86 (d, J = 7.9 Hz, 2H), 7.31 (d, J = 7.8 Hz, 2H), 2.64 (t, J = 7.5 Hz, 2H), 1.55 (s, 2H), 1.30 (d, J = 7.3 Hz, 2H), 0.89 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 12.78, 12.78), ('d', ['7.9Hz'], '2H', 7.86, 7.86), ('d', ['7.8Hz'], '2H', 7.31, 7.31), ('t', ['7.5Hz'], '2H', 2.64, 2.64), ('s', [], '2H', 1.55, 1.55), ('d', ['7.3Hz'], '2H', 1.3, 1.3), ('t', ['7.3Hz'], '3H', 0.89, 0.89)] | 14 | 7 | 14 |
10.1002_anie.202210201 | CCCCc1ccc(C(O)=O)cc1 | 13 | 13 | [0.15105939 0.48046879 0.29521478 0.52578126] | [0.14802163 0.56679689 0.92900141 0.74570318] | 13C NMR | not_known | DMSO-d6 | 167.3, 147.7, 129.3, 128.4, 128.2, 34.7, 32.7, 21.7, 13.7 | null | [(167.3, None, None), (147.7, None, None), (129.3, None, None), (128.4, None, None), (128.2, None, None), (34.7, None, None), (32.7, None, None), (21.7, None, None), (13.7, None, None)] | 11 | 9 | 9 |
10.1002_anie.202210201 | C(c1cccc2c1ccs2)(=O)O | 13 | 13 | [0.15119747 0.76093754 0.23073147 0.81953129] | [0.14857395 0.86250004 0.92955375 0.90625007] | 1H NMR | not_known | DMSO-d6 | 12.97 (s, 1H), 8.52 (s, 1H), 8.13 (d, J = 8.4 Hz, 1H), 7.96-7.82 (m, 2H), 7.62 (d, J = 5.4 Hz, 1H) | null | [('s', [], '1H', 12.97, 12.97), ('s', [], '1H', 8.52, 8.52), ('d', ['8.4Hz'], '1H', 8.13, 8.13), ('m', [], '2H', 7.96, 7.82), ('d', ['5.4Hz'], '1H', 7.62, 7.62)] | 6 | 6 | 6 |
10.1002_anie.202210201 | C(c1cccc2c1ccs2)(=O)O | 13 | 13 | [0.15119747 0.76093754 0.23073147 0.81953129] | [0.14857395 0.86250004 0.92955375 0.90625007] | 13C NMR | not_known | DMSO-d6 | 168.0, 143.8, 139.8, 129.4, 127.5, 125.7, 125.1, 124.9, 123.2 | null | [(168.0, None, None), (143.8, None, None), (139.8, None, None), (129.4, None, None), (127.5, None, None), (125.7, None, None), (125.1, None, None), (124.9, None, None), (123.2, None, None)] | 9 | 9 | 9 |
10.1002_anie.202210201 | C(c1ccc2sccc2c1)(=O)O | 14 | 14 | [0.1516117 0.20390626 0.29134855 0.24648439] | [0.14802163 0.28828126 0.93010609 0.44296877] | 1H NMR | not_known | DMSO-d6 | 13.01 (s, 1H), 8.55 (d, J = 1.2 Hz, 1H), 8.14 (d, J = 8.5 Hz, 1H), 8.01-7.86 (m, 2H), 7.64 (d, J = 5.4 Hz, 1H) | null | [('s', [], '1H', 13.01, 13.01), ('d', ['1.2Hz'], '1H', 8.55, 8.55), ('d', ['8.5Hz'], '1H', 8.14, 8.14), ('m', [], '2H', 8.01, 7.86), ('d', ['5.4Hz'], '1H', 7.64, 7.64)] | 6 | 6 | 6 |
10.1002_anie.202210201 | C(c1ccc2sccc2c1)(=O)O | 14 | 14 | [0.1516117 0.20390626 0.29134855 0.24648439] | [0.14802163 0.28828126 0.93010609 0.44296877] | 13C NMR | not_known | DMSO-d6 | 168.1, 143.8, 139.8, 129.4, 127.5, 125.7, 125.1, 124.9, 123.1 | null | [(168.1, None, None), (143.8, None, None), (139.8, None, None), (129.4, None, None), (127.5, None, None), (125.7, None, None), (125.1, None, None), (124.9, None, None), (123.1, None, None)] | 9 | 9 | 9 |
10.1002_anie.202210201 | CC(C)=CCCC(C)CCOc1ccc(C(=O)O)cc1 | 15 | 15 | [0.15147363 0.31367188 0.45842517 0.35859376] | [0.14912627 0.3994141 0.92900141 0.60859379] | 1H NMR | 400 MHz | CDCl3 | 8.06 (d, J = 8.8 Hz, 2H), 6.93 (d, J = 8.8 Hz, 2H), 5.10 (t, J = 6.9 Hz, 1H), 4.06 (dt, J = 11.2, 5.4 Hz, 2H), 2.01 (dt, J = 15.6, 7.4 Hz, 2H), 1.90-1.82 (m, 1H), 1.65 (d, J = 31.0 Hz, 8H), 1.45-1.35 (m, 1H), 1.28-1.19 (m, 1H), 0.96 (d, J = 6.5 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 8.06, 8.06), ('d', ['8.8Hz'], '2H', 6.93, 6.93), ('t', ['6.9Hz'], '1H', 5.1, 5.1), ('dt', ['11.2Hz', '5.4Hz'], '2H', 4.06, 4.06), ('dt', ['15.6Hz', '7.4Hz'], '2H', 2.01, 2.01), ('m', [], '1H', 1.9, 1.82), ('d', ['31.0Hz'], '8H', 1.65, 1.65), ('m', [], '1H', 1.45, 1.35), ('m', [], '1H', 1.28, 1.1... | 24 | 11 | 23 |
10.1002_anie.202210201 | CC(C)=CCCC(C)CCOc1ccc(C(=O)O)cc1 | 15 | 15 | [0.15147363 0.31367188 0.45842517 0.35859376] | [0.14912627 0.3994141 0.92900141 0.60859379] | 13C NMR | 100 MHz | CDCl3 | 172.3, 163.7, 132.4, 131.4, 124.6, 121.4, 114.2, 66.6, 37.1, 35.9, 29.5, 25.7, 25.5, 19.5, 17.7 | null | [(172.3, None, None), (163.7, None, None), (132.4, None, None), (131.4, None, None), (124.6, None, None), (121.4, None, None), (114.2, None, None), (66.6, None, None), (37.1, None, None), (35.9, None, None), (29.5, None, None), (25.7, None, None), (25.5, None, None), (19.5, None, None), (17.7, None, None)] | 17 | 14 | 15 |
10.1002_anie.202210201 | C=C(C)C1CC=C(COc2ccc(C(=O)O)cc2)CC1 | 16 | 16 | [0.15119747 0.12558594 0.39767005 0.21308594] | [0.14940243 0.25976564 0.92900141 0.46718751] | 1H NMR | not_known | DMSO-d6 | 12.61 (s, 1H), 7.88 (d, J = 8.5 Hz, 2H), 7.02 (d, J = 8.6 Hz, 2H), 5.83 (s, 1H), 4.71 (s, 2H), 4.49 (s, 2H), 2.11 (s, 4H), 1.95 (d, J = 13.2 Hz, 1H), 1.80 (d, J = 11.7 Hz, 1H), 1.71 (s, 3H), 1.49-1.35 (m, 1H) | null | [('s', [], '1H', 12.61, 12.61), ('d', ['8.5Hz'], '2H', 7.88, 7.88), ('d', ['8.6Hz'], '2H', 7.02, 7.02), ('s', [], '1H', 5.83, 5.83), ('s', [], '2H', 4.71, 4.71), ('s', [], '2H', 4.49, 4.49), ('s', [], '4H', 2.11, 2.11), ('d', ['13.2Hz'], '1H', 1.95, 1.95), ('d', ['11.7Hz'], '1H', 1.8, 1.8), ('s', [], '3H', 1.71, 1.71),... | 20 | 11 | 20 |
10.1002_anie.202210201 | C=C(C)C1CC=C(COc2ccc(C(=O)O)cc2)CC1 | 16 | 16 | [0.15119747 0.12558594 0.39767005 0.21308594] | [0.14940243 0.25976564 0.92900141 0.46718751] | 13C NMR | not_known | DMSO-d6 | 167.4, 162.6, 149.5, 133.3, 131.7, 125.1, 123.4, 114.9, 109.4, 72.1, 30.2, 27.3, 26.1, 21.1 | null | [(167.4, None, None), (162.6, None, None), (149.5, None, None), (133.3, None, None), (131.7, None, None), (125.1, None, None), (123.4, None, None), (114.9, None, None), (109.4, None, None), (72.1, None, None), (30.2, None, None), (27.3, None, None), (26.1, None, None), (21.1, None, None)] | 17 | 15 | 14 |
10.1002_anie.202210201 | C(CC1COc2ccccc21)(=O)O | 18 | 18 | [0.64400453 0.14306642 0.75446843 0.18935548] | [0.14691699 0.21875002 0.84946742 0.73203131] | 1H NMR | 400 MHz | CDCl3 | 11.56 (s, 1H), 7.23-7.11 (m, 2H), 6.88 (t, J = 7.2 Hz, 1H), 6.81 (d, J = 8.0 Hz, 1H), 4.76 (t, J = 9.1 Hz, 1H), 4.28 (dd, J = 9.3, 6.3 Hz, 1H), 3.88 (ddd, J = 14.9, 9.3, 5.8 Hz, 1H), 2.87 (dd, J = 17.0, 5.2 Hz, 1H), 2.66 (dd, J = 16.9, 9.5 Hz, 1H) | null | [('s', [], '1H', 11.56, 11.56), ('m', [], '2H', 7.23, 7.11), ('t', ['7.2Hz'], '1H', 6.88, 6.88), ('d', ['8.0Hz'], '1H', 6.81, 6.81), ('t', ['9.1Hz'], '1H', 4.76, 4.76), ('dd', ['9.3Hz', '6.3Hz'], '1H', 4.28, 4.28), ('ddd', ['14.9Hz', '9.3Hz', '5.8Hz'], '1H', 3.88, 3.88), ('dd', ['17.0Hz', '5.2Hz'], '1H', 2.87, 2.87), (... | 10 | 8 | 10 |
10.1002_anie.202210201 | C(CC1COc2ccccc21)(=O)O | 18 | 18 | [0.64400453 0.14306642 0.75446843 0.18935548] | [0.14691699 0.21875002 0.84946742 0.73203131] | 13C NMR | 100 MHz | CDCl3 | 178.3, 159.8, 128.9, 128.7, 124.2, 120.7, 109.9, 76.6, 39.3, 38.1 | null | [(178.3, None, None), (159.8, None, None), (128.9, None, None), (128.7, None, None), (124.2, None, None), (120.7, None, None), (109.9, None, None), (76.6, None, None), (39.3, None, None), (38.1, None, None)] | 10 | 10 | 10 |
10.1039_c5cc00407a | C=C(C)CC1(C)C(=O)CCC1=O | 2 | 2 | [0.52746515 0.12382814 0.61804553 0.18125 ] | [0.11764406 0.21406251 0.87874031 0.42656253] | 13C NMR | 75 MHz | CDCl3 | 216.7 (C), 140.7 (C), 115.0 (CH2), 56.8 (C), 43.7 (CH2), 35.5 (CH2), 24.0 (CH3), 20.6 (CH3) | null | [(216.7, None, None), (140.7, None, None), (115.0, None, None), (56.8, None, None), (43.7, None, None), (35.5, None, None), (24.0, None, None), (20.6, None, None)] | 10 | 8 | 8 |
10.1039_c5cc00407a | CC(C)CC1(C)C(=O)C=CC1=O | 3 | 3 | [0.54237777 0.38203126 0.63295814 0.43750004] | [0.11764406 0.47343753 0.87874031 0.68437503] | 1H NMR | 300 MHz | CDCl3 | 7.24 (s, 2H, CH=CH), 1.64 (d, J= 6.6 Hz, 2H, CH2), 1.41 (nonet, J = 6.6 Hz, 1H, CH2CH), 1.10 (s, 3H, CH3), 0.72 (d, J = 6.6 Hz, 6H, CH3CHCH3) | null | [('s', [], '2H', 7.24, 7.24), ('d', ['6.6Hz'], '2H', 1.64, 1.64), ('nonet', ['6.6Hz'], '1H', 1.41, 1.41), ('s', [], '3H', 1.1, 1.1), ('d', ['6.6Hz'], '6H', 0.72, 0.72)] | 14 | 5 | 14 |
10.1039_c5cc00407a | CC1(c2ccc(Cl)cc2)C(=O)CCC1=O | 4 | 4 | [0.58214476 0.12402345 0.68156227 0.19902345] | [0.11709173 0.22382813 0.87929265 0.45976565] | 1H NMR | 400 MHz | CDCl3 | 7.31 (d, J = 8.8 Hz, 2H, Ar-H), 7.16 (d, J = 8.8 Hz, 2H, Ar-H), 3.11-2.58 (m, 4H, H2C-CH2), 1.42 (s, 3H, CH3) | null | [('d', ['8.8Hz'], '2H', 7.31, 7.31), ('d', ['8.8Hz'], '2H', 7.16, 7.16), ('m', [], '4H', 3.11, 2.58), ('s', [], '3H', 1.42, 1.42)] | 11 | 4 | 11 |
10.1039_c5cc00407a | CC1(c2ccc(Cl)cc2)C(=O)CCC1=O | 4 | 4 | [0.58214476 0.12402345 0.68156227 0.19902345] | [0.11709173 0.22382813 0.87929265 0.45976565] | 13C NMR | 101 MHz | CDCl3 | 212.7 (C), 135.3 (C), 134.2 (C), 129.4 (CH), 127.8 (CH), 61.0 (C), 35.2 (CH2), 20.1 (CH3) | null | [(212.7, None, None), (135.3, None, None), (134.2, None, None), (129.4, None, None), (127.8, None, None), (61.0, None, None), (35.2, None, None), (20.1, None, None)] | 12 | 8 | 8 |
10.1039_c5cc00407a | CC1(c2ccc(Cl)cc2)C(=O)C=CC1=O | 4 | 4 | [0.54237777 0.68906256 0.64179528 0.76328131] | [0.11764406 0.78906257 0.87874031 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 7.34 (s, 2H, alkene-H), 7.31-7.27 (m, 2H, Ar-H), 7.25-7.21 (m, 2H, Ar-H), 1.54 (s, 3H, CH3) | null | [('s', [], '2H', 7.34, 7.34), ('m', [], '2H', 7.31, 7.27), ('m', [], '2H', 7.25, 7.21), ('s', [], '3H', 1.54, 1.54)] | 9 | 4 | 9 |
10.1039_c5cc00407a | CC1(c2ccc(Cl)cc2)C(=O)C=CC1=O | 4 | 4 | [0.54237777 0.68906256 0.64179528 0.76328131] | [0.11764406 0.78906257 0.87874031 0.90312503] | 13C NMR | 101 MHz | CDCl3 | 204.5 (C), 148.3 (CH), 135.2 (C), 133.9 (C), 129.0 (CH), 127.9 (CH), 53.8 (C), 20.1 (CH3) | null | [(204.5, None, None), (148.3, None, None), (135.2, None, None), (133.9, None, None), (129.0, None, None), (127.9, None, None), (53.8, None, None), (20.1, None, None)] | 12 | 8 | 8 |
10.1039_c5cc00407a | COc1ccccc1C1(C)C(=O)CCC1=O | 5 | 5 | [0.58435402 0.39296876 0.67935301 0.46015626] | [0.11709173 0.49375002 0.87929265 0.80234381] | 1H NMR | 400 MHz | CDCl3 | 7.33 (dd, J = 7.6, 1.6 Hz, 1H, Ar-H), 7.30 (ddd, J = 8.1, 7.6, 1.6 Hz, 1H, Ar-H), 7.04 (td, J = 7.6, 1.1 Hz, 1H, Ar-H), 6.81 (dd, J = 8.1, 1.1 Hz, 1H, Ar-H), 3.70 (s, 3H, OCH3), 3.04-2.84 (m, 4H, H2C-CH2), 1.49 (s, 3H, CH3) | null | [('dd', ['7.6Hz', '1.6Hz'], '1H', 7.33, 7.33), ('ddd', ['8.1Hz', '7.6Hz', '1.6Hz'], '1H', 7.3, 7.3), ('td', ['7.6Hz', '1.1Hz'], '1H', 7.04, 7.04), ('dd', ['8.1Hz', '1.1Hz'], '1H', 6.81, 6.81), ('s', [], '3H', 3.7, 3.7), ('m', [], '4H', 3.04, 2.84), ('s', [], '3H', 1.49, 1.49)] | 14 | 7 | 14 |
10.1039_c5cc00407a | COc1ccccc1C1(C)C(=O)CCC1=O | 5 | 5 | [0.58435402 0.39296876 0.67935301 0.46015626] | [0.11709173 0.49375002 0.87929265 0.80234381] | 13C NMR | 101 MHz | CDCl3 | 215.3 (C), 154.6 (C), 129.3 (CH), 128.1 (CH), 127.8 (C), 121.5 (CH), 110.7 (CH), 57.8 (C), 55.2 (CH3), 35.0 (CH2), 17.7 (CH3) | null | [(215.3, None, None), (154.6, None, None), (129.3, None, None), (128.1, None, None), (127.8, None, None), (121.5, None, None), (110.7, None, None), (57.8, None, None), (55.2, None, None), (35.0, None, None), (17.7, None, None)] | 13 | 11 | 11 |
10.1039_c5cc00407a | COc1ccccc1C1(C)C(=O)C=CC1=O | 6 | 6 | [0.55011022 0.24570315 0.64621384 0.3121094 ] | [0.11764406 0.34062503 0.87818797 0.55234377] | 1H NMR | 400 MHz | CDCl3 | 7.38 (dd, J = 7.6, 1.6 Hz, 1H, Ar-H), 7.29 (ddd, J = 8.2, 7.6, 1.6 Hz, 1H, Ar-H), 7.20 (s, 2H, alkene-H), 7.03 (td, J = 7.6, 1.2 Hz, 1H, Ar-H), 6.76 (dd, J = 8.2, 1.2 Hz, 1H, Ar-H), 3.58 (s, 3H, OCH3), 1.55 (s, 3H, CH3) | null | [('dd', ['7.6Hz', '1.6Hz'], '1H', 7.38, 7.38), ('ddd', ['8.2Hz', '7.6Hz', '1.6Hz'], '1H', 7.29, 7.29), ('s', [], '2H', 7.2, 7.2), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.03, 7.03), ('dd', ['8.2Hz', '1.2Hz'], '1H', 6.76, 6.76), ('s', [], '3H', 3.58, 3.58), ('s', [], '3H', 1.55, 1.55)] | 12 | 7 | 12 |
10.1039_c5cc00407a | COc1ccccc1C1(C)C(=O)C=CC1=O | 6 | 6 | [0.55011022 0.24570315 0.64621384 0.3121094 ] | [0.11764406 0.34062503 0.87818797 0.55234377] | 13C NMR | 101 MHz | CDCl3 | 206.7 (C), 156.0 (C), 145.0 (CH), 129.5 (CH), 129.1 (CH), 125.4 (C), 121.4 (CH), 110.7 (CH), 55.0 (CH3), 53.3 (C), 18.9 (CH3) | null | [(206.7, None, None), (156.0, None, None), (145.0, None, None), (129.5, None, None), (129.1, None, None), (125.4, None, None), (121.4, None, None), (110.7, None, None), (55.0, None, None), (53.3, None, None), (18.9, None, None)] | 13 | 11 | 11 |
10.1039_c5cc00407a | Cc1ccc(C2(C)C(=O)CCC2=O)cc1C | 7 | 7 | [0.58877259 0.11152344 0.69260866 0.18535157] | [0.11709173 0.22421875 0.87929265 0.46015626] | 1H NMR | 300 MHz | CDCl3 | 7.09 (d, J = 7.9 Hz, 1H, Ar-H), 6.97-6.87 (m, 2H, Ar-H), 3.03-2.58 (m, 4H, H2C-CH2), 2.22 (s, 3H, CH3), 2.21 (s, 3H, CH3), 1.39 (s, 3H, CH3) | null | [('d', ['7.9Hz'], '1H', 7.09, 7.09), ('m', [], '2H', 6.97, 6.87), ('m', [], '4H', 3.03, 2.58), ('s', [], '3H', 2.22, 2.22), ('s', [], '3H', 2.21, 2.21), ('s', [], '3H', 1.39, 1.39)] | 16 | 7 | 16 |
10.1039_c5cc00407a | Cc1ccc(C2(C)C(=O)CCC2=O)cc1C | 7 | 7 | [0.58877259 0.11152344 0.69260866 0.18535157] | [0.11709173 0.22421875 0.87929265 0.46015626] | 13C NMR | 75 MHz | CDCl3 | 213.1 (C), 137.7 (C), 136.6 (C), 134.3 (C), 130.4 (CH), 127.3 (CH), 123.6 (CH), 61.9 (C), 35.2 (CH2), 19.8 (CH3), 19.5 (CH3), 19.2 (CH3) | null | [(213.1, None, None), (137.7, None, None), (136.6, None, None), (134.3, None, None), (130.4, None, None), (127.3, None, None), (123.6, None, None), (61.9, None, None), (35.2, None, None), (19.8, None, None), (19.5, None, None), (19.2, None, None)] | 14 | 12 | 12 |
10.1039_c5cc00407a | Cc1ccc(C2(C)C(=O)C=CC2=O)cc1C | 7 | 7 | [0.55176719 0.74062501 0.65560326 0.81093751] | [0.11819637 0.84687504 0.87818797 0.91250001] | 1H NMR | 300 MHz | CDCl3 | 7.33 (s, 2H, alkene-H), 7.08 (d, J = 7.7 Hz, 1H, Ar-H), 7.04-6.96 (m, 2H, Ar-H), 2.22 (s, 3H, CH3), 2.21 (s, 3H, CH3), 1.55 (s, 3H, CH3) | null | [('s', [], '2H', 7.33, 7.33), ('d', ['7.7Hz'], '1H', 7.08, 7.08), ('m', [], '2H', 7.04, 6.96), ('s', [], '3H', 2.22, 2.22), ('s', [], '3H', 2.21, 2.21), ('s', [], '3H', 1.55, 1.55)] | 14 | 7 | 14 |
10.1039_c5cc00407a | Cc1ccc(C2(C)C(=O)C=CC2=O)cc1C | 7 | 7 | [0.55176719 0.74062501 0.65560326 0.81093751] | [0.11819637 0.84687504 0.87818797 0.91250001] | 13C NMR | 75 MHz | CDCl3 | 205.2 (C), 148.3 (CH), 137.1 (C), 136.3 (C), 134.2 (C), 130.0 (CH), 127.5 (CH), 123.7 (CH), 54.3 (C), 19.9 (CH3), 19.4 (CH3), 19.3 (CH3) | null | [(205.2, None, None), (148.3, None, None), (137.1, None, None), (136.3, None, None), (134.2, None, None), (130.0, None, None), (127.5, None, None), (123.7, None, None), (54.3, None, None), (19.9, None, None), (19.4, None, None), (19.3, None, None)] | 14 | 12 | 12 |
10.1039_c5cc00407a | COC(=O)CC1(C)C(=O)CCC1=O | 8 | 8 | [0.52028499 0.46406251 0.62412106 0.52031253] | [0.11833446 0.55859379 0.65063236 0.57343754] | 1H NMR | 300 MHz | CDCl3 | 3.55 (s, 3H, OCH3), 2.89 (s, 2H, CH2), 2.83 (s, 4H, CH2CH2), 1.04 (s, 3H, CH3) | null | [('s', [], '3H', 3.55, 3.55), ('s', [], '2H', 2.89, 2.89), ('s', [], '4H', 2.83, 2.83), ('s', [], '3H', 1.04, 1.04)] | 12 | 4 | 12 |
10.1039_c5cc00407a | COC(=O)CC1(C)C(=O)CCC1=O | 8 | 8 | [0.52028499 0.46406251 0.62412106 0.52031253] | [0.11833446 0.55859379 0.65063236 0.57343754] | 13C NMR | 75 MHz | CDCl3 | 215.9 (C), 171.9 (C), 52.7 (C), 52.2 (CH3), 39.8 (CH2), 34.6 (CH2), 19.8 (CH3) | null | [(215.9, None, None), (171.9, None, None), (52.7, None, None), (52.2, None, None), (39.8, None, None), (34.6, None, None), (19.8, None, None)] | 9 | 7 | 7 |
10.1039_c5cc00407a | COC(=O)CC1(C)C(=O)C=CC1=O | 9 | 9 | [0.5407208 0.22128907 0.64345224 0.27675783] | [0.11819637 0.31171876 0.87818797 0.52421878] | 1H NMR | 300 MHz | CDCl3 | 7.27 (s, 2H, HC=CH), 3.55 (s, 3H, CH3), 2.86 (s, 2H, CH2), 1.14 (s, 3H, CH3) | null | [('s', [], '2H', 7.27, 7.27), ('s', [], '3H', 3.55, 3.55), ('s', [], '2H', 2.86, 2.86), ('s', [], '3H', 1.14, 1.14)] | 10 | 4 | 10 |
10.1039_c5cc00407a | COC(=O)CC1(C)C(=O)C=CC1=O | 9 | 9 | [0.5407208 0.22128907 0.64345224 0.27675783] | [0.11819637 0.31171876 0.87818797 0.52421878] | 13C NMR | 75 MHz | CDCl3 | 205.7 (C), 170.8 (C), 147.5 (CH), 52.0 (CH3), 47.7 (C), 37.4 (CH2), 20.5 (CH3) | null | [(205.7, None, None), (170.8, None, None), (147.5, None, None), (52.0, None, None), (47.7, None, None), (37.4, None, None), (20.5, None, None)] | 9 | 7 | 7 |
10.1039_c5cc00407a | O=C(O)CC1(C)C(=O)C=CC1=O | 10 | 10 | [0.55066256 0.12421876 0.64676613 0.18007814] | [0.11709173 0.25117188 0.87929265 0.50859378] | 1H NMR | 300 MHz | CDCl3 | 7.25 (s, 2H, HC=CH), 2.89 (s, 2H, CH2), 1.15 (s, 3H, CH3) | null | [('s', [], '2H', 7.25, 7.25), ('s', [], '2H', 2.89, 2.89), ('s', [], '3H', 1.15, 1.15)] | 8 | 4 | 7 |
10.1039_c5cc00407a | O=C(O)CC1(C)C(=O)C=CC1=O | 10 | 10 | [0.55066256 0.12421876 0.64676613 0.18007814] | [0.11709173 0.25117188 0.87929265 0.50859378] | 13C NMR | 75 MHz | CDCl3 | 205.4 (C), 174.8 (C), 147.5 (CH), 47.6 (C), 37.0 (CH2), 20.7 (CH3) | null | [(205.4, None, None), (174.8, None, None), (147.5, None, None), (47.6, None, None), (37.0, None, None), (20.7, None, None)] | 8 | 6 | 6 |
10.1039_c5cc00407a | [N+](c1ccc(CC2(C)C(=O)CCC2=O)o1)(=O)[O-] | 11 | 11 | [0.54900559 0.1241211 0.68819009 0.18310549] | [0.11764406 0.21484377 0.87818797 0.45117191] | 1H NMR | 300 MHz | CDCl3 | 7.17 (d, J = 3.7 Hz, 1H, HetAr-H), 6.28 (d, J = 3.7 Hz, 1H, HetAr-H), 3.17 (s, 2H, CH2), 2.98-2.83 (m, 4H, H2C-CH2), 1.25 (s, 3H, CH3) | null | [('d', ['3.7Hz'], '1H', 7.17, 7.17), ('d', ['3.7Hz'], '1H', 6.28, 6.28), ('s', [], '2H', 3.17, 3.17), ('m', [], '4H', 2.98, 2.83), ('s', [], '3H', 1.25, 1.25)] | 11 | 5 | 11 |
10.1039_c5cc00407a | [N+](c1ccc(CC2(C)C(=O)CCC2=O)o1)(=O)[O-] | 11 | 11 | [0.54900559 0.1241211 0.68819009 0.18310549] | [0.11764406 0.21484377 0.87818797 0.45117191] | 13C NMR | 75 MHz | CDCl3 | 214.8 (C), 154.7 (C), 148.2 (C), 112.9 (CH), 110.7 (CH), 54.9 (C), 34.8 (CH2), 32.1 (CH2), 21.3 (CH3) | null | [(214.8, None, None), (154.7, None, None), (148.2, None, None), (112.9, None, None), (110.7, None, None), (54.9, None, None), (34.8, None, None), (32.1, None, None), (21.3, None, None)] | 11 | 9 | 9 |
10.1039_c5cc00407a | [N+](c1ccc(CC2(C)C(=O)C=CC2=O)o1)(=O)[O-] | 12 | 12 | [0.55563342 0.12402345 0.69702722 0.18144532] | [0.11709173 0.22109376 0.87929265 0.43203126] | 1H NMR | 300 MHz | CDCl3 | 7.25 (s, 2H, HC=CH), 7.14 (d, J = 3.6 Hz, 1H, HetAr-H), 6.25 (d, J = 3.6 Hz, 1H, HetAr-H), 3.10 (s, 2H, CH2), 1.29 (s, 3H, CH3) | null | [('s', [], '2H', 7.25, 7.25), ('d', ['3.6Hz'], '1H', 7.14, 7.14), ('d', ['3.6Hz'], '1H', 6.25, 6.25), ('s', [], '2H', 3.1, 3.1), ('s', [], '3H', 1.29, 1.29)] | 9 | 5 | 9 |
10.1039_c5cc00407a | [N+](c1ccc(CC2(C)C(=O)C=CC2=O)o1)(=O)[O-] | 12 | 12 | [0.55563342 0.12402345 0.69702722 0.18144532] | [0.11709173 0.22109376 0.87929265 0.43203126] | 13C NMR | 75 MHz | CDCl3 | 205.0 (C), 154.0 (C), 148.2 (CH), 147.9 (C), 112.2 (CH), 111.9 (CH), 49.8 (C), 32.1 (CH2), 19.5 (CH3) | null | [(205.0, None, None), (154.0, None, None), (148.2, None, None), (147.9, None, None), (112.2, None, None), (111.9, None, None), (49.8, None, None), (32.1, None, None), (19.5, None, None)] | 11 | 9 | 9 |
10.1039_c5cc00407a | O(c1cccc2c1C(=O)CC2)C | 13 | 13 | [0.55176719 0.13652345 0.62135947 0.18457033] | [0.11819637 0.23437502 0.87929265 0.39765626] | 1H NMR | 400 MHz | CDCl3 | 7.51 (dd, J = 8.2, 7.6 Hz, 1H, Ar-H), 7.01 (dd, J = 7.6, 0.8 Hz, 1H, Ar-H), 6.78 (dd, J = 8.2, 0.8 Hz, 1H, Ar-H), 3.95 (s, 3H, CH3), 3.15-3.01 (m, 2H, CH2), 2.70-2.63 (m, 2H, CH2) | null | [('dd', ['8.2Hz', '7.6Hz'], '1H', 7.51, 7.51), ('dd', ['7.6Hz', '0.8Hz'], '1H', 7.01, 7.01), ('dd', ['8.2Hz', '0.8Hz'], '1H', 6.78, 6.78), ('s', [], '3H', 3.95, 3.95), ('m', [], '2H', 3.15, 3.01), ('m', [], '2H', 2.7, 2.63)] | 10 | 6 | 10 |
10.1039_c5cc00407a | O(c1cccc2c1C(=O)CC2)C | 13 | 13 | [0.55176719 0.13652345 0.62135947 0.18457033] | [0.11819637 0.23437502 0.87929265 0.39765626] | 13C NMR | 101 MHz | CDCl3 | 204.7 (C), 158.2 (C), 157.9 (C), 136.3 (CH), 125.2 (C), 118.4 (CH), 108.8 (CH), 55.7 (CH3) , 36.8 (CH2), 25.5 (CH2) | null | [(204.7, None, None), (158.2, None, None), (157.9, None, None), (136.3, None, None), (125.2, None, None), (118.4, None, None), (108.8, None, None), (55.7, None, None), (36.8, None, None), (25.5, None, None)] | 10 | 10 | 10 |
10.1039_c5cc00407a | O(c1cccc2c1C1(CC2)C(=O)CCC1=O)C | 13 | 13 | [0.546244 0.67421876 0.63903368 0.73671876] | [0.11709173 0.76093754 0.87818797 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 7.20 (dd, J = 8.1, 7.6 Hz, 1H, Ar-H), 6.89 (dd, J = 7.6, 0.9 Hz, 1H, Ar-H), 6.67-6.57 (m, 1H, Ar-H), 3.72 (s, 3H, CH3), 3.18 (t, J = 7.4 Hz, 2H, CH2), 3.12-2.95 (m, 2H, CH2), 2.91-2.74 (m, 2H, CH2), 2.39-2.29 (m, 2H, CH2) | null | [('dd', ['8.1Hz', '7.6Hz'], '1H', 7.2, 7.2), ('dd', ['7.6Hz', '0.9Hz'], '1H', 6.89, 6.89), ('m', [], '1H', 6.67, 6.57), ('s', [], '3H', 3.72, 3.72), ('t', ['7.4Hz'], '2H', 3.18, 3.18), ('m', [], '2H', 3.12, 2.95), ('m', [], '2H', 2.91, 2.74), ('m', [], '2H', 2.39, 2.29)] | 14 | 7 | 14 |
10.1039_c5cc00407a | O(c1cccc2c1C1(CC2)C(=O)CCC1=O)C | 13 | 13 | [0.546244 0.67421876 0.63903368 0.73671876] | [0.11709173 0.76093754 0.87818797 0.89843757] | 13C NMR | 101 MHz | CDCl3 | 215.6 (C), 154.2 (C), 147.7 (C), 130.3 (C), 130.2 (CH), 117.6 (CH), 108.5 (CH), 65.9 (C), 55.3 (CH3), 36.5 (CH2), 35.5 (CH2), 32.5 (CH2) | null | [(215.6, None, None), (154.2, None, None), (147.7, None, None), (130.3, None, None), (130.2, None, None), (117.6, None, None), (108.5, None, None), (65.9, None, None), (55.3, None, None), (36.5, None, None), (35.5, None, None), (32.5, None, None)] | 14 | 12 | 12 |
10.1039_c5cc00407a | COc1cccc2c1C1(CC2)C(=O)C=CC1=O | 14 | 14 | [0.54569166 0.48359379 0.63848134 0.54453127] | [0.11764406 0.56640629 0.87874031 0.77890631] | 1H NMR | 400 MHz | CDCl3 | 7.32 (s, 2H, alkene-H), 7.21 (dd, J = 8.2, 7.6 Hz, 1H, Ar-H), 6.90 (dd, J = 7.6, 0.9 Hz, 1H, Ar-H), 6.59 (dd, J = 8.2, 0.9 Hz, 1H, Ar-H), 3.62 (s, 3H, CH3), 3.18 (t, J = 7.5 Hz, 2H, CH2), 2.32 (t, J = 7.5 Hz, 2H, CH2) | null | [('s', [], '2H', 7.32, 7.32), ('dd', ['8.2Hz', '7.6Hz'], '1H', 7.21, 7.21), ('dd', ['7.6Hz', '0.9Hz'], '1H', 6.9, 6.9), ('dd', ['8.2Hz', '0.9Hz'], '1H', 6.59, 6.59), ('s', [], '3H', 3.62, 3.62), ('t', ['7.5Hz'], '2H', 3.18, 3.18), ('t', ['7.5Hz'], '2H', 2.32, 2.32)] | 12 | 7 | 12 |
10.1039_c5cc00407a | COc1ccc(C2=CC(=O)C(C)(Cc3ccccc3)C2=O)cc1 | 16 | 16 | [0.39932699 0.14746095 0.59650509 0.22128907] | [0.11764406 0.28554689 0.87874031 0.57070314] | 13C NMR | 75 MHz | CDCl3 | 207.1 (C), 205.6 (C), 162.4 (C), 156.1 (C), 138.8 (CH), 136.0 (C), 131.1 (CH), 129.8 (CH), 128.3 (CH), 127.0 (CH), 121.5 (C), 114.4 (CH), 55.5 (CH3), 54.0 (C), 41.6 (CH2), 19.8 (CH3) | null | [(207.1, None, None), (205.6, None, None), (162.4, None, None), (156.1, None, None), (138.8, None, None), (136.0, None, None), (131.1, None, None), (129.8, None, None), (128.3, None, None), (127.0, None, None), (121.5, None, None), (114.4, None, None), (55.5, None, None), (54.0, None, None), (41.6, None, None), (19.8, ... | 20 | 16 | 16 |
10.1039_c5cc00407a | COc1ccc(C2=CC(=O)C(C)(Cc3ccc4ccccc4c3)C2=O)cc1 | 17 | 17 | [0.38883294 0.14765626 0.60865611 0.22421875] | [0.11764406 0.25058596 0.87874031 0.58515629] | 1H NMR | 300 MHz | CDCl3 | 7.78-7.63 (m, 4H, Ar-H), 7.58 (d, J = 8.4 Hz, 1H, Ar-H), 7.46 (s, 1H, Ar-H), 7.39-7.33 (m, 2H, Ar-H), 7.10 (dd, J = 8.4, 1.7 Hz, 1H, Ar-H), 6.92 (s, 1H, C=CH), 6.86 (d, J = 9.0 Hz, 2H, Ar-H), 3.81 (s, 3H, OCH3), 3.21 (s, 2H, CH2), 1.37 (s, 3H, CH3) | null | [('m', [], '4H', 7.78, 7.63), ('d', ['8.4Hz'], '1H', 7.58, 7.58), ('s', [], '1H', 7.46, 7.46), ('m', [], '2H', 7.39, 7.33), ('dd', ['8.4Hz', '1.7Hz'], '1H', 7.1, 7.1), ('s', [], '1H', 6.92, 6.92), ('d', ['9.0Hz'], '2H', 6.86, 6.86), ('s', [], '3H', 3.81, 3.81), ('s', [], '2H', 3.21, 3.21), ('s', [], '3H', 1.37, 1.37)] | 20 | 13 | 20 |
10.1039_c5cc00407a | COc1ccc(C2=CC(=O)C(C)(Cc3ccc4ccccc4c3)C2=O)cc1 | 17 | 17 | [0.38883294 0.14765626 0.60865611 0.22421875] | [0.11764406 0.25058596 0.87874031 0.58515629] | 13C NMR | 100 MHz | CDCl3 | 207.0 (C), 205.4 (C), 162.2 (C), 156.0 (C), 138.7 (CH), 133.5 (C), 133.2 (C), 132.3 (C), 131.0 (CH), 128.6 (CH), 127.9 (CH), 127.9 (CH), 127.7 (CH), 127.5 (CH), 125.9 (CH), 125.6 (CH), 121.4 (C), 114.3 (CH), 55.4 (CH3), 54.0 (C), 41.4 (CH2), 20.0 (CH3) | null | [(207.0, None, None), (205.4, None, None), (162.2, None, None), (156.0, None, None), (138.7, None, None), (133.5, None, None), (133.2, None, None), (132.3, None, None), (131.0, None, None), (128.6, None, None), (127.9, None, None), (127.9, None, None), (127.7, None, None), (127.5, None, None), (125.9, None, None), (125... | 24 | 22 | 22 |
10.1039_c5cc00407a | O(c1ccc(C2=CC(=O)C(C)(c3ccccc3)C2=O)cc1)C | 19 | 19 | [0.41037338 0.12421876 0.58601099 0.20039063] | [0.11709173 0.26875001 0.87818797 0.57968752] | 13C NMR | 300 MHz | CDCl3 | 204.6 (C), 203.3 (C), 162.6 (C), 155.5 (C), 137.9 (CH), 137.7 (C), 131.3 (CH), 128.8 (CH), 127.6 (CH), 126.4 (CH), 121.5 (C), 114.5 (CH), 56.1 (C), 55.5 (CH3), 19.9 (CH3) | null | [(204.6, None, None), (203.3, None, None), (162.6, None, None), (155.5, None, None), (137.9, None, None), (137.7, None, None), (131.3, None, None), (128.8, None, None), (127.6, None, None), (126.4, None, None), (121.5, None, None), (114.5, None, None), (56.1, None, None), (55.5, None, None), (19.9, None, None)] | 19 | 15 | 15 |
10.1039_c5cc00407a | O(c1ccc(C2=CC(=O)C(C)(c3ccccc3OC)C2=O)cc1)C | 21 | 21 | [0.40982107 0.1241211 0.58656333 0.19912111] | [0.11764406 0.26621096 0.87984499 0.60078129] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 9.0 Hz, 2H, Ar-H), 7.41 (dd, J = 7.7, 1.6 Hz, 1H, Ar-H), 7.31-7.26 (m, 1H, Ar-H), 7.20 (s, 1H, alkene-H), 7.07-7.02 (m, 1H, Ar-H), 7.01 (d, J = 9.0 Hz, 2H, Ar-H), 6.77 (dd, J = 8.2, 1.1 Hz, 1H, Ar-H), 3.88 (s, 3H, CH3), 3.54 (s, 3H, CH3), 1.63 (s, 3H, CH3) | null | [('d', ['9.0Hz'], '2H', 8.02, 8.02), ('dd', ['7.7Hz', '1.6Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.31, 7.26), ('s', [], '1H', 7.2, 7.2), ('m', [], '1H', 7.07, 7.02), ('d', ['9.0Hz'], '2H', 7.01, 7.01), ('dd', ['8.2Hz', '1.1Hz'], '1H', 6.77, 6.77), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.54, 3.54), ('s', [], '3... | 18 | 10 | 18 |
10.1039_c5cc00407a | O(c1ccc(C2=CC(=O)C(C)(c3ccccc3OC)C2=O)cc1)C | 21 | 21 | [0.40982107 0.1241211 0.58656333 0.19912111] | [0.11764406 0.26621096 0.87984499 0.60078129] | 13C NMR | 101 MHz | CDCl3 | 206.1 (C), 205.3 (C), 162.2 (C), 156.2 (C), 153.0 (C), 134.9 (CH), 131.0 (CH), 129.3 (CH), 129.1 (CH), 126.2 (C), 122.2 (C), 121.3 (CH), 114.5 (CH), 110.9 (CH), 55.4 (CH3), 55.3 (CH3), 54.8 (C), 19.4 (CH3) | null | [(206.1, None, None), (205.3, None, None), (162.2, None, None), (156.2, None, None), (153.0, None, None), (134.9, None, None), (131.0, None, None), (129.3, None, None), (129.1, None, None), (126.2, None, None), (122.2, None, None), (121.3, None, None), (114.5, None, None), (110.9, None, None), (55.4, None, None), (55.3... | 20 | 18 | 18 |
10.1039_c5cc00407a | O(c1ccc(C2=CC(=O)C(C)(c3ccc(C)c(C)c3)C2=O)cc1)C | 22 | 22 | [0.40098396 0.12402345 0.59595275 0.19824221] | [0.11709173 0.2654297 0.87929265 0.60000001] | 1H NMR | 300 MHz | CDCl3 | 8.02 (d, J = 8.9 Hz, 2H, Ar-H), 7.34 (s, 1H, alkene-H), 7.12-7.05 (m, 3H, Ar-H), 6.99 (d, J = 8.9 Hz, 2H, Ar-H), 3.88 (s, 3H, CH3), 2.23 (s, 3H, CH3), 2.21 (s, 3H, CH3), 1.62 (s, 3H, CH3) | null | [('d', ['8.9Hz'], '2H', 8.02, 8.02), ('s', [], '1H', 7.34, 7.34), ('m', [], '3H', 7.12, 7.05), ('d', ['8.9Hz'], '2H', 6.99, 6.99), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 2.23, 2.23), ('s', [], '3H', 2.21, 2.21), ('s', [], '3H', 1.62, 1.62)] | 20 | 10 | 20 |
10.1039_c5cc00407a | O(c1ccc(C2=CC(=O)C(C)(c3ccc(C)c(C)c3)C2=O)cc1)C | 22 | 22 | [0.40098396 0.12402345 0.59595275 0.19824221] | [0.11709173 0.2654297 0.87929265 0.60000001] | 13C NMR | 101 MHz | CDCl3 | 204.8 (C), 203.6 (C), 162.5 (C), 155.4 (C), 137.9 (CH), 137.0 (C), 136.1 (C), 135.2 (C), 131.3 (CH), 130.0 (CH), 127.5 (CH), 123.8 (CH), 121.6 (C), 114.5 (CH), 55.9 (C), 55.4 (CH3), 19.9 (CH3), 19.6 (CH3), 19.3 (CH3) | null | [(204.8, None, None), (203.6, None, None), (162.5, None, None), (155.4, None, None), (137.9, None, None), (137.0, None, None), (136.1, None, None), (135.2, None, None), (131.3, None, None), (130.0, None, None), (127.5, None, None), (123.8, None, None), (121.6, None, None), (114.5, None, None), (55.9, None, None), (55.4... | 21 | 19 | 19 |
10.1039_c5cc00407a | COc1ccc(C2=CC(=O)C(C)(c3ccc4ccccc4c3)C2=O)cc1 | 23 | 23 | [0.39214686 0.12402345 0.60313291 0.19921877] | [0.11709173 0.30253907 0.87929265 0.61328125] | 1H NMR | 300 MHz | CDCl3 | 8.04 (d, J = 9.0 Hz, 2H, Ar-H), 7.87-7.73 (m, 4H, Ar-H), 7.55-7.42 (m, 3H, Ar-H), 7.39 (s, 1H, alkene-H), 7.00 (d, J = 9.0 Hz, 2H, Ar-H), 3.87 (s, 3H, OCH3), 1.75 (s, 3H, CH3) | null | [('d', ['9.0Hz'], '2H', 8.04, 8.04), ('m', [], '4H', 7.87, 7.73), ('m', [], '3H', 7.55, 7.42), ('s', [], '1H', 7.39, 7.39), ('d', ['9.0Hz'], '2H', 7.0, 7.0), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 1.75, 1.75)] | 18 | 12 | 18 |
10.1039_c5cc00407a | COc1ccc(C2=CC(=O)C(C)(c3ccc4ccccc4c3)C2=O)cc1 | 23 | 23 | [0.39214686 0.12402345 0.60313291 0.19921877] | [0.11709173 0.30253907 0.87929265 0.61328125] | 13C NMR | 101 MHz | CDCl3 | 204.5 (C), 203.2 (C), 162.6 (C), 155.4 (C), 137.9 (CH), 135.1 (C), 133.2 (C), 132.5 (C), 131.4 (CH), 128.6 (CH), 128.1 (CH), 127.5 (CH), 126.29 (CH), 126.26 (CH), 125.7 (CH), 124.1 (CH), 121.5 (C), 114.6 (CH), 56.3 (C), 55.5 (CH3), 20.0 (CH3) | null | [(204.5, None, None), (203.2, None, None), (162.6, None, None), (155.4, None, None), (137.9, None, None), (135.1, None, None), (133.2, None, None), (132.5, None, None), (131.4, None, None), (128.6, None, None), (128.1, None, None), (127.5, None, None), (126.29, None, None), (126.26, None, None), (125.7, None, None), (1... | 23 | 21 | 21 |
10.1039_c5cc00407a | COC(=O)CC1(C)C(=O)C=C(c2ccc(OC)cc2)C1=O | 25 | 25 | [0.40098396 0.12402345 0.59540041 0.19941407] | [0.11764406 0.22421875 0.87874031 0.53359376] | 1H NMR | 300 MHz | CDCl3 | 8.00 (d, J = 9.0 Hz, 2H, Ar-H), 7.27 (s, 1H, alkene-H), 6.99 (d, J = 9.0 Hz, 2H, Ar-H), 3.87 (s, 3H, OCH3), 3.56 (s, 3H, OCH3), 2.91 (s, 2H, CH2), 1.24 (s, 3H, CH3) | null | [('d', ['9.0Hz'], '2H', 8.0, 8.0), ('s', [], '1H', 7.27, 7.27), ('d', ['9.0Hz'], '2H', 6.99, 6.99), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.56, 3.56), ('s', [], '2H', 2.91, 2.91), ('s', [], '3H', 1.24, 1.24)] | 16 | 7 | 16 |
10.1039_c5cc00407a | COC(=O)CC1(C)C(=O)C=C(c2ccc(OC)cc2)C1=O | 25 | 25 | [0.40098396 0.12402345 0.59540041 0.19941407] | [0.11764406 0.22421875 0.87874031 0.53359376] | 13C NMR | 300 MHz | CDCl3 | 205.5 (C), 204.1 (C), 170.9 (C), 162.4 (C), 154.9 (C), 137.1 (CH), 131.2 (CH), 122.0 (C), 114.4 (CH), 55.5 (C), 51.9 (CH3), 49.4 (CH3), 37.8 (CH2), 21.1 (CH3) | null | [(205.5, None, None), (204.1, None, None), (170.9, None, None), (162.4, None, None), (154.9, None, None), (137.1, None, None), (131.2, None, None), (122.0, None, None), (114.4, None, None), (55.5, None, None), (51.9, None, None), (49.4, None, None), (37.8, None, None), (21.1, None, None)] | 16 | 14 | 14 |
10.1039_c5cc00407a | COc1ccc(C2=CC(=O)C(C)(CC(=O)O)C2=O)cc1 | 26 | 26 | [0.40319325 0.12421876 0.59319115 0.19921877] | [0.11709173 0.22382813 0.87818797 0.55820315] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 8.9 Hz, 2H, Ar-H), 7.23 (s, 1H, alkene-H), 6.98 (d, J = 8.9 Hz, 2H, Ar-H), 3.87 (s, 3H, OCH3), 2.91 (s, 2H, CH2), 1.22 (s, 3H, CH3) | null | [('d', ['8.9Hz'], '2H', 7.96, 7.96), ('s', [], '1H', 7.23, 7.23), ('d', ['8.9Hz'], '2H', 6.98, 6.98), ('s', [], '3H', 3.87, 3.87), ('s', [], '2H', 2.91, 2.91), ('s', [], '3H', 1.22, 1.22)] | 14 | 7 | 13 |
10.1039_c5cc00407a | COc1ccc(C2=CC(=O)C(C)(CC(=O)O)C2=O)cc1 | 26 | 26 | [0.40319325 0.12421876 0.59319115 0.19921877] | [0.11709173 0.22382813 0.87818797 0.55820315] | 13C NMR | 400 MHz | CDCl3 | 205.1 (C), 203.9 (C), 174.9 (C), 162.4 (C), 154.8 (C), 137.0 (CH), 131.2 (CH), 121.8 (C), 114.5 (CH), 55.5 (CH3), 49.2 (C), 37.3 (CH2), 21.3 (CH3) | null | [(205.1, None, None), (203.9, None, None), (174.9, None, None), (162.4, None, None), (154.8, None, None), (137.0, None, None), (131.2, None, None), (121.8, None, None), (114.5, None, None), (55.5, None, None), (49.2, None, None), (37.3, None, None), (21.3, None, None)] | 15 | 13 | 13 |
10.1039_c5cc00407a | [N+](c1ccc(CC2(C)C(=O)C=C(c3ccc(OC)cc3)C2=O)o1)(=O)[O-] | 27 | 27 | [0.39601308 0.14785157 0.59926669 0.22910157] | [0.11709173 0.2576172 0.87818797 0.59218751] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 9.0 Hz, 2H, Ar-H), 7.17 (s, 1H, alkene-H), 7.09 (d, J = 3.6 Hz, 1H, HetAr-H), 6.98 (d, J = 9.0 Hz, 2H, Ar-H), 6.25 (d, J = 3.6 Hz, 1H, HetAr-H), 3.87 (s, 3H, OCH3), 3.14 (s, 2H, CH2), 1.34 (s, 3H, CH3) | null | [('d', ['9.0Hz'], '2H', 7.92, 7.92), ('s', [], '1H', 7.17, 7.17), ('d', ['3.6Hz'], '1H', 7.09, 7.09), ('d', ['9.0Hz'], '2H', 6.98, 6.98), ('d', ['3.6Hz'], '1H', 6.25, 6.25), ('s', [], '3H', 3.87, 3.87), ('s', [], '2H', 3.14, 3.14), ('s', [], '3H', 1.34, 1.34)] | 15 | 8 | 15 |
10.1039_c5cc00407a | [N+](c1ccc(CC2(C)C(=O)C=C(c3ccc(OC)cc3)C2=O)o1)(=O)[O-] | 27 | 27 | [0.39601308 0.14785157 0.59926669 0.22910157] | [0.11709173 0.2576172 0.87818797 0.59218751] | 13C NMR | 400 MHz | CDCl3 | 204.9 (C), 203.3 (C), 162.8 (C), 155.7 (C), 154.5 (C), 148.1 (C), 137.4 (CH), 131.3 (CH), 121.1 (C), 114.6 (CH), 112.2 (CH), 111.8 (CH), 55.5 (CH3), 51.4 (C), 32.9 (CH2), 19.8 (CH3) | null | [(204.9, None, None), (203.3, None, None), (162.8, None, None), (155.7, None, None), (154.5, None, None), (148.1, None, None), (137.4, None, None), (131.3, None, None), (121.1, None, None), (114.6, None, None), (112.2, None, None), (111.8, None, None), (55.5, None, None), (51.4, None, None), (32.9, None, None), (19.8, ... | 18 | 16 | 16 |
10.1039_c5cc00407a | O(c1ccc(C2=CC(=O)C3(CCc4cccc(OC)c43)C2=O)cc1)C | 28 | 28 | [0.39932699 0.14746095 0.59705738 0.20800783] | [0.11709173 0.25644533 0.87818797 0.59062503] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 9.0 Hz, 2H, Ar-H), 7.31 (s, 1H, alkene-H), 7.21 (dd, J = 8.2, 7.6 Hz, 1H, Ar-H), 7.01 (d, J = 9.0 Hz, 2H, Ar-H), 6.91 (dd, J = 7.6, 0.9 Hz, 1H, Ar-H), 6.59 (dd, J = 8.2, 0.9 Hz, 1H, Ar-H), 3.88 (s, 3H, CH3), 3.57 (s, 3H, CH3), 3.35-3.08 (m, 2H, CH2), 2.49-2.29 (m, 2H, CH2) | null | [('d', ['9.0Hz'], '2H', 8.02, 8.02), ('s', [], '1H', 7.31, 7.31), ('dd', ['8.2Hz', '7.6Hz'], '1H', 7.21, 7.21), ('d', ['9.0Hz'], '2H', 7.01, 7.01), ('dd', ['7.6Hz', '0.9Hz'], '1H', 6.91, 6.91), ('dd', ['8.2Hz', '0.9Hz'], '1H', 6.59, 6.59), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.57, 3.57), ('m', [], '2H', 3.35, ... | 18 | 10 | 18 |
10.1039_c5cc00407a | O(c1ccc(C2=CC(=O)C3(CCc4cccc(OC)c43)C2=O)cc1)C | 28 | 28 | [0.39932699 0.14746095 0.59705738 0.20800783] | [0.11709173 0.25644533 0.87818797 0.59062503] | 13C NMR | 101 MHz | CDCl3 | 205.5 (C), 204.4 (C), 162.2 (C), 155.5 (C), 155.2 (C), 148.2 (C), 137.7 (CH), 131.1 (CH), 130.2 (CH), 128.3 (C), 122.2 (C), 117.4 (CH), 114.5 (CH), 108.5 (CH), 62.9 (C), 55.4 (CH3), 55.3 (CH3), 34.4 (CH2), 32.3 (CH2) | null | [(205.5, None, None), (204.4, None, None), (162.2, None, None), (155.5, None, None), (155.2, None, None), (148.2, None, None), (137.7, None, None), (131.1, None, None), (130.2, None, None), (128.3, None, None), (122.2, None, None), (117.4, None, None), (114.5, None, None), (108.5, None, None), (62.9, None, None), (55.4... | 21 | 19 | 19 |
10.1021_ol5024745 | CCCCC#Cc1ccccc1NC(=O)NCC | 9 | 9 | [0.15105939 0.39179688 0.28637767 0.44570314] | [0.14802163 0.46210938 0.85057205 0.58945315] | 1H NMR | 400 MHz | CDCl3 | 8.05 (d, J = 8.4 Hz, 1H), 7.33 (dd, J = 7.7, 1.4 Hz, 1H), 7.25-7.21 (m, 1H), 7.02 (bs, 1H), 6.95-6.88 (m, 1H), 4.77 (s, 1H), 3.35-3.25 (m, 2H), 2.47 (t, J = 7.1 Hz, 2H), 1.66-1.55 (m, 2H), 1.53-1.42 (m, 2H), 1.19 (t, J = 7.2 Hz, 3H), 0.95 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.4Hz'], '1H', 8.05, 8.05), ('dd', ['7.7Hz', '1.4Hz'], '1H', 7.33, 7.33), ('m', [], '1H', 7.25, 7.21), ('brs', [], '1H', 7.02, 7.02), ('m', [], '1H', 6.95, 6.88), ('s', [], '1H', 4.77, 4.77), ('m', [], '2H', 3.35, 3.25), ('t', ['7.1Hz'], '2H', 2.47, 2.47), ('m', [], '2H', 1.66, 1.55), ('m', [], '2H', 1.53, 1.4... | 20 | 12 | 20 |
10.1021_ol5024745 | CCCCC#Cc1ccccc1NC(=O)C(C)=O | 9 | 9 | [0.15105939 0.60195318 0.2888631 0.66132817] | [0.14802163 0.67500004 0.84836274 0.77500006] | 1H NMR | 400 MHz | CDCl3 | 9.68 (bs, 1H), 8.42 (d, J = 8.2 Hz, 1H), 7.39 (d, J = 7.5 Hz, 1H), 7.35-7.28 (m, 1H), 7.11-7.03 (m, 1H), 2.56 (s, 3H), 2.54 (t, J = 7.2 Hz, 2H), 1.74-1.62 (m, 2H), 1.57-1.47 (m, 2H), 0.97 (t, J = 7.3 Hz, 3H) | null | [('brs', [], '1H', 9.68, 9.68), ('d', ['8.2Hz'], '1H', 8.42, 8.42), ('d', ['7.5Hz'], '1H', 7.39, 7.39), ('m', [], '1H', 7.35, 7.28), ('m', [], '1H', 7.11, 7.03), ('s', [], '3H', 2.56, 2.56), ('t', ['7.2Hz'], '2H', 2.54, 2.54), ('m', [], '2H', 1.74, 1.62), ('m', [], '2H', 1.57, 1.47), ('t', ['7.3Hz'], '3H', 0.97, 0.97)] | 17 | 10 | 17 |
10.1021_ol5024745 | CCCCC#Cc1ccccc1N(C)C([2H])=O | 9 | 9 | [0.15078323 0.78906257 0.2874823 0.84531256] | [0.14691699 0.86093756 0.85001971 0.92812501] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.44 (m, 1H), 7.34-7.28 (m, 1H), 7.27-7.22 (m, 1H), 7.1-7.11 (m, 1H), 3.27 (s, 3H), 2.39 (t, J = 7.1 Hz, 2H), 1.60-1.50 (m, 2H), 1.48-1.37 (m, 2H), 0.92 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 7.49, 7.44), ('m', [], '1H', 7.34, 7.28), ('m', [], '1H', 7.27, 7.22), ('m', [], '1H', 7.11, 7.1), ('s', [], '3H', 3.27, 3.27), ('t', ['7.1Hz'], '2H', 2.39, 2.39), ('m', [], '2H', 1.6, 1.5), ('m', [], '2H', 1.48, 1.37), ('t', ['7.3Hz'], '3H', 0.92, 0.92)] | 17 | 10 | 16 |
10.1021_ol5024745 | CCCCc1c(C=O)c2ccccc2n1C | 10 | 10 | [0.15105939 0.40703128 0.27505511 0.46875004] | [0.14691699 0.48281251 0.84836274 0.63593754] | 1H NMR | 400 MHz | CDCl3 | 10.10 (s, 1H), 8.33-8.26 (m, 1H), 7.31-7.24 (m, 3H), 3.65 (s, 3H), 3.00 (t, J = 7.7 Hz, 2H), 1.68-1.58 (m, 2H), 1.49-1.40 (m, 2H), 0.97 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 10.1, 10.1), ('m', [], '1H', 8.33, 8.26), ('m', [], '3H', 7.31, 7.24), ('s', [], '3H', 3.65, 3.65), ('t', ['7.7Hz'], '2H', 3.0, 3.0), ('m', [], '2H', 1.68, 1.58), ('m', [], '2H', 1.49, 1.4), ('t', ['7.3Hz'], '3H', 0.97, 0.97)] | 17 | 10 | 17 |
10.1021_ol5024745 | CCCCc1c(C=O)c2ccccc2n1C | 10 | 10 | [0.15105939 0.40703128 0.27505511 0.46875004] | [0.14691699 0.48281251 0.84836274 0.63593754] | 13C NMR | 101 MHz | CD3OD | 184.11, 152.30, 137.03, 125.55, 123.08, 122.77, 120.97, 113.79, 109.38, 32.13, 29.68, 24.04, 22.42, 13.76 | null | [(184.11, None, None), (152.3, None, None), (137.03, None, None), (125.55, None, None), (123.08, None, None), (122.77, None, None), (120.97, None, None), (113.79, None, None), (109.38, None, None), (32.13, None, None), (29.68, None, None), (24.04, None, None), (22.42, None, None), (13.76, None, None)] | 14 | 14 | 14 |
10.1021_ol5024745 | C(=O)c1c(C2CC2)n(C)c2ccccc12 | 10 | 10 | [0.1516117 0.64765629 0.25268619 0.70859381] | [0.14802163 0.72421881 0.84836274 0.87734376] | 1H NMR | 400 MHz | CDCl3 | 10.41 (s, 1H), 8.38-8.32 (m, 1H), 7.33-7.26 (m, 3H), 3.86 (s, 3H), 2.04-1.93 (m, 1H), 1.30-1.23 (m, 2H), 0.97-0.90 (m, J = 6.1, 4.5 Hz, 2H) | null | [('s', [], '1H', 10.41, 10.41), ('m', [], '1H', 8.38, 8.32), ('m', [], '3H', 7.33, 7.26), ('s', [], '3H', 3.86, 3.86), ('m', [], '1H', 2.04, 1.93), ('m', [], '2H', 1.3, 1.23), ('m', ['6.1Hz', '4.5Hz'], '2H', 0.97, 0.9)] | 13 | 8 | 13 |
10.1021_ol5024745 | C(=O)c1c(C2CC2)n(C)c2ccccc12 | 10 | 10 | [0.1516117 0.64765629 0.25268619 0.70859381] | [0.14802163 0.72421881 0.84836274 0.87734376] | 13C NMR | 126 MHz | CDCl3 | 185.64, 151.67, 136.79, 125.16, 123.57, 123.06, 122.04, 115.47, 109.30, 30.63, 6.52, 6.05 | null | [(185.64, None, None), (151.67, None, None), (136.79, None, None), (125.16, None, None), (123.57, None, None), (123.06, None, None), (122.04, None, None), (115.47, None, None), (109.3, None, None), (30.63, None, None), (6.52, None, None), (6.05, None, None)] | 13 | 12 | 12 |
10.1021_ol5024745 | C(=O)c1c(C2CCCCC2)n(C)c2ccccc12 | 11 | 11 | [0.15133554 0.09145508 0.27505511 0.15429688] | [0.1474693 0.16757813 0.84946742 0.34804689] | 1H NMR | 400 MHz | CDCl3 | 10.44 (s, 1H), 8.42-8.35 (m, 1H), 7.32-7.24 (m, 3H), 3.78 (s, 3H), 3.27-3.15 (m, J = 11.8 Hz, 1H), 2.00-1.91 (m, 5H), 1.90-1.81 (m, 2H), 1.50-1.35 (m, 3H) | null | [('s', [], '1H', 10.44, 10.44), ('m', [], '1H', 8.42, 8.35), ('m', [], '3H', 7.32, 7.24), ('s', [], '3H', 3.78, 3.78), ('m', ['11.8Hz'], '1H', 3.27, 3.15), ('m', [], '5H', 2.0, 1.91), ('m', [], '2H', 1.9, 1.81), ('m', [], '3H', 1.5, 1.35)] | 19 | 10 | 19 |
10.1021_ol5024745 | C(=O)c1c(C2CCCCC2)n(C)c2ccccc12 | 11 | 11 | [0.15133554 0.09145508 0.27505511 0.15429688] | [0.1474693 0.16757813 0.84946742 0.34804689] | 13C NMR | 126 MHz | CDCl3 | 184.82, 155.40, 136.95, 126.09, 123.18, 122.91, 121.64, 113.95, 109.47 , 37.36, 32.93, 30.96, 26.99, 25.81 | null | [(184.82, None, None), (155.4, None, None), (136.95, None, None), (126.09, None, None), (123.18, None, None), (122.91, None, None), (121.64, None, None), (113.95, None, None), (109.47, None, None), (37.36, None, None), (32.93, None, None), (30.96, None, None), (26.99, None, None), (25.81, None, None)] | 16 | 14 | 14 |
10.1021_ol5024745 | C(=O)c1c(Cc2ccccc2)n(C)c2ccccc12 | 11 | 11 | [0.15078323 0.36289065 0.2745028 0.43789064] | [0.14802163 0.45546876 0.84836274 0.63359378] | 1H NMR | 400 MHz | CDCl3 | 10.21 (s, 1H), 8.39-8.33 (m, 1H), 7.35-7.33 (m, 1H), 7.33-7.27 (m, 4H), 7.26-7.21 (m, 1H), 7.17-7.11 (m, 2H), 4.47 (s, 2H), 3.55 (s, 3H) | null | [('s', [], '1H', 10.21, 10.21), ('m', [], '1H', 8.39, 8.33), ('m', [], '1H', 7.35, 7.33), ('m', [], '4H', 7.33, 7.27), ('m', [], '1H', 7.26, 7.21), ('m', [], '2H', 7.17, 7.11), ('s', [], '2H', 4.47, 4.47), ('s', [], '3H', 3.55, 3.55)] | 15 | 10 | 15 |
10.1021_ol5024745 | C(=O)c1c(Cc2ccccc2)n(C)c2ccccc12 | 11 | 11 | [0.15078323 0.36289065 0.2745028 0.43789064] | [0.14802163 0.45546876 0.84836274 0.63359378] | 13C NMR | 126 MHz | CDCl3 | 184.36, 148.98, 137.33, 136.44, 129.09, 128.24, 127.14, 125.68, 123.63, 123.12, 121.27, 115.11, 109.56, 30.35, 30.19 | null | [(184.36, None, None), (148.98, None, None), (137.33, None, None), (136.44, None, None), (129.09, None, None), (128.24, None, None), (127.14, None, None), (125.68, None, None), (123.63, None, None), (123.12, None, None), (121.27, None, None), (115.11, None, None), (109.56, None, None), (30.35, None, None), (30.19, None... | 17 | 15 | 15 |
10.1021_ol5024745 | C(=O)c1c(-c2ccccc2)n(C)c2ccccc12 | 11 | 11 | [0.15133554 0.64765629 0.27505511 0.71015629] | [0.14802163 0.72421881 0.84946742 0.87734376] | 1H NMR | 500 MHz | CDCl3 | 9.74 (s, 1H), 8.44 (s, 1H), 7.58-7.54 (m, 3H), 7.50-7.46 (m, 2H), 7.42-7.34 (m, 3H), 3.67 (s, 3H) | null | [('s', [], '1H', 9.74, 9.74), ('s', [], '1H', 8.44, 8.44), ('m', [], '3H', 7.58, 7.54), ('m', [], '2H', 7.5, 7.46), ('m', [], '3H', 7.42, 7.34), ('s', [], '3H', 3.67, 3.67)] | 13 | 9 | 13 |
10.1021_ol5024745 | C(=O)c1c(-c2ccccc2)n(C)c2ccccc12 | 11 | 11 | [0.15133554 0.64765629 0.27505511 0.71015629] | [0.14802163 0.72421881 0.84946742 0.87734376] | 13C NMR | 126 MHz | CDCl3 | 186.71, 151.56, 137.43, 130.98, 129.96, 128.75, 128.66, 125.23, 124.11, 123.38, 122.22, 115.78, 109.90, 31.10 | null | [(186.71, None, None), (151.56, None, None), (137.43, None, None), (130.98, None, None), (129.96, None, None), (128.75, None, None), (128.66, None, None), (125.23, None, None), (124.11, None, None), (123.38, None, None), (122.22, None, None), (115.78, None, None), (109.9, None, None), (31.1, None, None)] | 16 | 14 | 14 |
10.1021_ol5024745 | C(=O)c1c(-c2ccc(OC)cc2)n(C)c2ccccc12 | 12 | 12 | [0.15133554 0.09160156 0.30377574 0.15332031] | [0.1474693 0.16796877 0.84891508 0.34804689] | 1H NMR | 400 MHz | CDCl3 | 9.74 (s, 1H), 8.45-8.40 (m, 1H), 7.43-7.39 (m, 2H), 7.38-7.32 (m, 3H), 7.10-7.04 (m, 2H), 3.91 (s, 3H), 3.66 (s, 3H) | null | [('s', [], '1H', 9.74, 9.74), ('m', [], '1H', 8.45, 8.4), ('m', [], '2H', 7.43, 7.39), ('m', [], '3H', 7.38, 7.32), ('m', [], '2H', 7.1, 7.04), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.66, 3.66)] | 15 | 9 | 15 |
10.1021_ol5024745 | C(=O)c1c(-c2ccc(OC)cc2)n(C)c2ccccc12 | 12 | 12 | [0.15133554 0.09160156 0.30377574 0.15332031] | [0.1474693 0.16796877 0.84891508 0.34804689] | 13C NMR | 126 MHz | CDCl3 | 186.76, 160.92, 151.70, 137.42, 132.36, 125.32, 123.96, 123.28, 122.13, 120.65, 115.67, 114.26, 109.83, 55.56, 31.05 | null | [(186.76, None, None), (160.92, None, None), (151.7, None, None), (137.42, None, None), (132.36, None, None), (125.32, None, None), (123.96, None, None), (123.28, None, None), (122.13, None, None), (120.65, None, None), (115.67, None, None), (114.26, None, None), (109.83, None, None), (55.56, None, None), (31.05, None,... | 17 | 15 | 15 |
10.1021_ol5024745 | C(=O)c1c(-c2cccc(F)c2)n(C)c2ccccc12 | 12 | 12 | [0.1516117 0.36015628 0.27671208 0.42226564] | [0.14857395 0.43632815 0.85112439 0.64492189] | 1H NMR | 400 MHz | CDCl3 | 9.75 (s, 1H), 8.45-8.38 (m, 1H), 7.59-7.50 (m, 1H), 7.44-7.33 (m, 3H), 7.32-7.24 (m, 2H), 7.23-7.18 (m, 1H), 3.68 (s, 3H) | null | [('s', [], '1H', 9.75, 9.75), ('m', [], '1H', 8.45, 8.38), ('m', [], '1H', 7.59, 7.5), ('m', [], '3H', 7.44, 7.33), ('m', [], '2H', 7.32, 7.24), ('m', [], '1H', 7.23, 7.18), ('s', [], '3H', 3.68, 3.68)] | 12 | 10 | 12 |
10.1021_ol5024745 | C(=O)c1c(-c2cccc(F)c2)n(C)c2ccccc12 | 12 | 12 | [0.1516117 0.36015628 0.27671208 0.42226564] | [0.14857395 0.43632815 0.85112439 0.64492189] | 13C NMR | 126 MHz | CDCl3 | 186.24, 162.50 (d, JC-F = 249.1 Hz), 149.55, 137.42, 130.71 (d, JC-F = 8.1 Hz), 130.56 (d, JC-F = 8.4 Hz), 126.94 (d, JC-F = 3.0 Hz), 125.09, 124.38, 123.53, 122.30, 118.04 (d, JC-F = 22.4 Hz), 117.11 (d, JC-F = 20.9 Hz), 115.96, 109.96, 31.15 | null | [(186.24, None, None), (162.5, 'd', 249.1), (149.55, None, None), (137.42, None, None), (130.71, 'd', 8.1), (130.56, 'd', 8.4), (126.94, 'd', 3.0), (125.09, None, None), (124.38, None, None), (123.53, None, None), (122.3, None, None), (118.04, 'd', 22.4), (117.11, 'd', 20.9), (115.96, None, None), (109.96, None, None),... | 16 | 16 | 16 |
10.1021_ol5024745 | C(=O)c1c(-c2ccsc2)n(C)c2ccccc12 | 12 | 12 | [0.15105939 0.65664064 0.2703604 0.71914064] | [0.1474693 0.73359379 0.85001971 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 9.90 (s, 1H), 8.44-8.40 (m, 1H), 7.64 (dd, J = 5.1, 1.2 Hz, 1H), 7.39-7.32 (m, 3H), 7.29 (dd, J = 3.5, 1.2 Hz, 1H), 7.26-7.23 (m , 1H), 3.74 (s, 3H) | null | [('s', [], '1H', 9.9, 9.9), ('m', [], '1H', 8.44, 8.4), ('dd', ['5.1Hz', '1.2Hz'], '1H', 7.64, 7.64), ('m', [], '3H', 7.39, 7.32), ('dd', ['3.5Hz', '1.2Hz'], '1H', 7.29, 7.29), ('m', [], '1H', 7.26, 7.23), ('s', [], '3H', 3.74, 3.74)] | 11 | 9 | 11 |
10.1021_ol5024745 | C(=O)c1c(-c2ccsc2)n(C)c2ccccc12 | 12 | 12 | [0.15105939 0.65664064 0.2703604 0.71914064] | [0.1474693 0.73359379 0.85001971 0.91328129] | 13C NMR | 101 MHz | CDCl3 | 186.50, 143.70, 137.62, 131.86, 129.79, 128.11, 127.85, 125.07, 124.52, 123.52, 122.24, 116.97, 109.97, 31.20 | null | [(186.5, None, None), (143.7, None, None), (137.62, None, None), (131.86, None, None), (129.79, None, None), (128.11, None, None), (127.85, None, None), (125.07, None, None), (124.52, None, None), (123.52, None, None), (122.24, None, None), (116.97, None, None), (109.97, None, None), (31.2, None, None)] | 14 | 14 | 14 |
10.1021_ol5024745 | C=Cc1c(C=O)c2ccccc2n1C | 13 | 13 | [0.1516117 0.09121094 0.24550602 0.15429688] | [0.1474693 0.16757813 0.84836274 0.34804689] | 1H NMR | 400 MHz | CDCl3 | 10.03 (s, 1H), 8.40-8.34 (m, 1H), 7.33-7.27 (m, 3H), 6.84 (dd, J = 17.5, 11.5 Hz, 1H), 5.89 (dd, J = 11.5, 1.3 Hz, 1H), 5.78 (dd, J = 17.5, 1.3 Hz, 1H), 3.69 (s, 3H) | null | [('s', [], '1H', 10.03, 10.03), ('m', [], '1H', 8.4, 8.34), ('m', [], '3H', 7.33, 7.27), ('dd', ['17.5Hz', '11.5Hz'], '1H', 6.84, 6.84), ('dd', ['11.5Hz', '1.3Hz'], '1H', 5.89, 5.89), ('dd', ['17.5Hz', '1.3Hz'], '1H', 5.78, 5.78), ('s', [], '3H', 3.69, 3.69)] | 11 | 8 | 11 |
10.1021_ol5024745 | C=Cc1c(C=O)c2ccccc2n1C | 13 | 13 | [0.1516117 0.09121094 0.24550602 0.15429688] | [0.1474693 0.16757813 0.84836274 0.34804689] | 13C NMR | 126 MHz | CDCl3 | 185.65, 148.04, 137.19, 126.89, 125.51, 124.14, 123.93, 123.13, 122.05, 115.14, 109.58, 30.64 | null | [(185.65, None, None), (148.04, None, None), (137.19, None, None), (126.89, None, None), (125.51, None, None), (124.14, None, None), (123.93, None, None), (123.13, None, None), (122.05, None, None), (115.14, None, None), (109.58, None, None), (30.64, None, None)] | 12 | 12 | 12 |
10.1021_ol5024745 | C(=O)c1c(CCCCl)n(C)c2ccccc12 | 13 | 13 | [0.15188787 0.38750003 0.28168296 0.44921879] | [0.14802163 0.46406251 0.84946742 0.64375004] | 1H NMR | 400 MHz | CDCl3 | 10.14 (s, 1H), 8.26-8.19 (m, 1H), 7.33-7.27 (m, 3H), 3.73 (s, 3H), 3.60 (t, J = 6.0 Hz, 2H), 3.25 (t, J = 7.6 Hz, 2H), 2.17-2.07 (m, 2H) | null | [('s', [], '1H', 10.14, 10.14), ('m', [], '1H', 8.26, 8.19), ('m', [], '3H', 7.33, 7.27), ('s', [], '3H', 3.73, 3.73), ('t', ['6.0Hz'], '2H', 3.6, 3.6), ('t', ['7.6Hz'], '2H', 3.25, 3.25), ('m', [], '2H', 2.17, 2.07)] | 14 | 9 | 14 |
10.1021_ol5024745 | C(=O)c1c(CCCCl)n(C)c2ccccc12 | 13 | 13 | [0.15188787 0.38750003 0.28168296 0.44921879] | [0.14802163 0.46406251 0.84946742 0.64375004] | 13C NMR | 126 MHz | CDCl3 | 183.95, 149.88, 137.15, 125.82, 123.48, 123.11, 120.68, 114.12, 109.70, 43.91, 32.52, 29.95, 21.80 | null | [(183.95, None, None), (149.88, None, None), (137.15, None, None), (125.82, None, None), (123.48, None, None), (123.11, None, None), (120.68, None, None), (114.12, None, None), (109.7, None, None), (43.91, None, None), (32.52, None, None), (29.95, None, None), (21.8, None, None)] | 13 | 13 | 13 |
10.1021_ol5024745 | C(=O)c1c(CCCC(=O)OC)n(C)c2ccccc12 | 13 | 13 | [0.15078323 0.65546879 0.3032234 0.71953128] | [0.14802163 0.73359379 0.84836274 0.91171881] | 1H NMR | 400 MHz | CDCl3 | 10.08 (s, 1H), 8.26-8.18 (m, 1H), 7.36-7.23 (m, 3H), 3.75 (s, 3H), 3.65 (s, 3H), 3.13 (t, J = 6.8 Hz , 2H), 2.45 (t, J = 6.8 Hz, 2H), 2.03-1.93 (m, 2H) | null | [('s', [], '1H', 10.08, 10.08), ('m', [], '1H', 8.26, 8.18), ('m', [], '3H', 7.36, 7.23), ('s', [], '3H', 3.75, 3.75), ('s', [], '3H', 3.65, 3.65), ('t', ['6.8Hz'], '2H', 3.13, 3.13), ('t', ['6.8Hz'], '2H', 2.45, 2.45), ('m', [], '2H', 2.03, 1.93)] | 17 | 10 | 17 |
10.1021_ol5024745 | C(=O)c1c(CCCC(=O)OC)n(C)c2ccccc12 | 13 | 13 | [0.15078323 0.65546879 0.3032234 0.71953128] | [0.14802163 0.73359379 0.84836274 0.91171881] | 13C NMR | 101 MHz | CDCl3 | 183.86, 173.39, 150.99, 137.23, 125.72, 123.48, 123.11, 120.86, 113.99, 109.66, 51.82, 32.76, 29.91, 24.74, 23.77 | null | [(183.86, None, None), (173.39, None, None), (150.99, None, None), (137.23, None, None), (125.72, None, None), (123.48, None, None), (123.11, None, None), (120.86, None, None), (113.99, None, None), (109.66, None, None), (51.82, None, None), (32.76, None, None), (29.91, None, None), (24.74, None, None), (23.77, None, N... | 15 | 15 | 15 |
10.1021_ol5024745 | O(CCCc1c(C=O)c2ccccc2n1C)C(C)=O | 14 | 14 | [0.15105939 0.09150391 0.29659558 0.15400391] | [0.1474693 0.16777345 0.84836274 0.34824221] | 1H NMR | 500 MHz | CDCl3 | 10.10 (s, 1H), 8.27-8.20 (m, 1H), 7.32-7.23 (m, 3H), 4.10 (t, J = 6.1 Hz, 2H), 3.66 (s, 3H), 3.11 (t, J = 7.5 Hz, 2H), 2.05 (s, 3H), 2.01-1.94 (m, 2H) | null | [('s', [], '1H', 10.1, 10.1), ('m', [], '1H', 8.27, 8.2), ('m', [], '3H', 7.32, 7.23), ('t', ['6.1Hz'], '2H', 4.1, 4.1), ('s', [], '3H', 3.66, 3.66), ('t', ['7.5Hz'], '2H', 3.11, 3.11), ('s', [], '3H', 2.05, 2.05), ('m', [], '2H', 2.01, 1.94)] | 17 | 10 | 17 |
10.1021_ol5024745 | O(CCCc1c(C=O)c2ccccc2n1C)C(C)=O | 14 | 14 | [0.15105939 0.09150391 0.29659558 0.15400391] | [0.1474693 0.16777345 0.84836274 0.34824221] | 13C NMR | 126 MHz | CDCl3 | 183.91, 170.83, 150.10, 136.99, 125.60, 123.21, 122.83, 120.64, 113.86, 109.48, 62.94, 29.65, 28.64, 20.95, 20.84 | null | [(183.91, None, None), (170.83, None, None), (150.1, None, None), (136.99, None, None), (125.6, None, None), (123.21, None, None), (122.83, None, None), (120.64, None, None), (113.86, None, None), (109.48, None, None), (62.94, None, None), (29.65, None, None), (28.64, None, None), (20.95, None, None), (20.84, None, Non... | 15 | 15 | 15 |
10.1021_ol5024745 | N(Cc1c(C=O)c2ccccc2n1C)C(=O)OC(C)(C)C | 14 | 14 | [0.15133554 0.36015628 0.28389222 0.42226564] | [0.14802163 0.43593751 0.84836274 0.61562501] | 1H NMR | 400 MHz | CDCl3 | 10.19 (s, 1H), 8.07 (d, J = 6.6 Hz, 1H), 7.35-7.23 (m, 3H), 5.69 (s, 1H), 4.67 (d, J = 6.3 Hz, 2H), 3.83 (s, 3H), 1.43 (s, 9H) | null | [('s', [], '1H', 10.19, 10.19), ('d', ['6.6Hz'], '1H', 8.07, 8.07), ('m', [], '3H', 7.35, 7.23), ('s', [], '1H', 5.69, 5.69), ('d', ['6.3Hz'], '2H', 4.67, 4.67), ('s', [], '3H', 3.83, 3.83), ('s', [], '9H', 1.43, 1.43)] | 20 | 9 | 20 |
10.1021_ol5024745 | N(Cc1c(C=O)c2ccccc2n1C)C(=O)OC(C)(C)C | 14 | 14 | [0.15133554 0.36015628 0.28389222 0.42226564] | [0.14802163 0.43593751 0.84836274 0.61562501] | 13C NMR | 126 MHz | CDCl3 | 184.57, 155.82, 145.66, 136.90, 126.25, 123.69, 123.00, 119.51, 114.33, 110.34, 80.05 , 34.30, 30.33, 28.45 | null | [(184.57, None, None), (155.82, None, None), (145.66, None, None), (136.9, None, None), (126.25, None, None), (123.69, None, None), (123.0, None, None), (119.51, None, None), (114.33, None, None), (110.34, None, None), (80.05, None, None), (34.3, None, None), (30.33, None, None), (28.45, None, None)] | 16 | 14 | 14 |
10.1021_ol5024745 | CCCCc1c(C=O)c2cc(C)ccc2n1C | 14 | 14 | [0.15078323 0.62890625 0.29052007 0.69140632] | [0.14802163 0.70468756 0.84836274 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 10.09 (s, 1H), 8.10 (s, 1H), 7.17 (d, J = 8.3 Hz, 1H), 7.09 (dd, J = 8.3, 1.6 Hz, 1H), 3.65 (s, 3H), 3.00 (t, J = 7.6 Hz, 2H), 2.47 (s, 3H), 1.67-1.57 (m, 2H), 1.49-1.37 (m, 2H), 0.95 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 10.09, 10.09), ('s', [], '1H', 8.1, 8.1), ('d', ['8.3Hz'], '1H', 7.17, 7.17), ('dd', ['8.3Hz', '1.6Hz'], '1H', 7.09, 7.09), ('s', [], '3H', 3.65, 3.65), ('t', ['7.6Hz'], '2H', 3.0, 3.0), ('s', [], '3H', 2.47, 2.47), ('m', [], '2H', 1.67, 1.57), ('m', [], '2H', 1.49, 1.37), ('t', ['7.3Hz'], '3H', 0.95, ... | 19 | 10 | 19 |
10.1021_ol5024745 | CCCCc1c(C=O)c2cc(C)ccc2n1C | 14 | 14 | [0.15078323 0.62890625 0.29052007 0.69140632] | [0.14802163 0.70468756 0.84836274 0.88593754] | 13C NMR | 101 MHz | CDCl3 | 184.13, 152.27, 135.48, 132.56, 125.82, 124.53, 120.98, 113.61, 109.05, 32.24, 29.79, 24.16, 22.49, 21.50, 13.82 | null | [(184.13, None, None), (152.27, None, None), (135.48, None, None), (132.56, None, None), (125.82, None, None), (124.53, None, None), (120.98, None, None), (113.61, None, None), (109.05, None, None), (32.24, None, None), (29.79, None, None), (24.16, None, None), (22.49, None, None), (21.5, None, None), (13.82, None, Non... | 15 | 15 | 15 |
10.1021_ol5024745 | CCCCc1c(C=O)c2cc(OC)ccc2n1C | 15 | 15 | [0.15105939 0.09160156 0.30764197 0.15371095] | [0.14691699 0.16757813 0.84836274 0.34882813] | 1H NMR | 500 MHz | CDCl3 | 10.06 (s, 1H), 7.80 (s, 1H), 7.15 (d, J = 8.8 Hz, 1H), 6.88 (d, J = 8.8 Hz, 1H), 3.87 (s, 3H), 3.64 (s, 3H), 2.98 (t, J = 7.7 Hz, 2H), 1.66-1.57 (m, 2H), 1.48-1.36 (m, 2H), 0.94 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 10.06, 10.06), ('s', [], '1H', 7.8, 7.8), ('d', ['8.8Hz'], '1H', 7.15, 7.15), ('d', ['8.8Hz'], '1H', 6.88, 6.88), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.64, 3.64), ('t', ['7.7Hz'], '2H', 2.98, 2.98), ('m', [], '2H', 1.66, 1.57), ('m', [], '2H', 1.48, 1.36), ('t', ['7.3Hz'], '3H', 0.94, 0.94)] | 19 | 10 | 19 |
10.1021_ol5024745 | CCCCc1c(C=O)c2cc(OC)ccc2n1C | 15 | 15 | [0.15105939 0.09160156 0.30764197 0.15371095] | [0.14691699 0.16757813 0.84836274 0.34882813] | 13C NMR | 126 MHz | CDCl3 | 183.99, 156.68, 152.30, 131.96, 126.28, 113.88, 113.04, 110.15, 103.00, 55.87, 32.30, 29.88, 24.16, 22.48, 13.81 | null | [(183.99, None, None), (156.68, None, None), (152.3, None, None), (131.96, None, None), (126.28, None, None), (113.88, None, None), (113.04, None, None), (110.15, None, None), (103.0, None, None), (55.87, None, None), (32.3, None, None), (29.88, None, None), (24.16, None, None), (22.48, None, None), (13.81, None, None)... | 15 | 15 | 15 |
10.1021_ol5024745 | CCCCc1c(C=O)c2ccc(F)cc2n1C | 15 | 15 | [0.15078323 0.35976564 0.29383398 0.42304688] | [0.14691699 0.43632815 0.84781045 0.64492189] | 1H NMR | 500 MHz | CDCl3 | 10.02 (s, 1H), 8.20-8.13 (m, 1H), 6.97 (td, J = 9.5, 2.3 Hz, 1H), 6.88 (dd, J = 9.4, 2.2 Hz, 1H), 3.58 (s, 3H), 2.96 (t, J = 7.5 Hz, 2H), 1.64-1.54 (m, 2H), 1.46-1.35 (m , 2H), 0.93 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 10.02, 10.02), ('m', [], '1H', 8.2, 8.13), ('td', ['9.5Hz', '2.3Hz'], '1H', 6.97, 6.97), ('dd', ['9.4Hz', '2.2Hz'], '1H', 6.88, 6.88), ('s', [], '3H', 3.58, 3.58), ('t', ['7.5Hz'], '2H', 2.96, 2.96), ('m', [], '2H', 1.64, 1.54), ('m', [], '2H', 1.46, 1.35), ('t', ['7.3Hz'], '3H', 0.93, 0.93)] | 16 | 9 | 16 |
10.1039_c5gc01056j | O=C1Nc2ccc(F)cc2C1(Cc1ccccc1)N=C(c1ccccc1)c1ccccc1 | 13 | 13 | [0.15078323 0.38945315 0.30101414 0.4871094 ] | [0.14912627 0.52148441 0.84725811 0.60507815] | 1H NMR | 400 MHz | DMSO-d6 | 9.66 (s, 1H), 7.53 (d, J = 7.3 Hz, 2H), 7.46 (t, J = 7.2 Hz, 1H), 7.39 (t, J = 7.4 Hz, 2H), 7.20 (t, J = 7.4 Hz, 1H), 7.10 (t, J = 8.5 Hz, 5H), 7.00 (d, J = 2.8 Hz, 2H), 6.83-6.74 (m, 2H), 6.55 (s, 2H), 6.14 (dd, J = 8.3, 4.3 Hz, 1H), 3.67 (d, J = 12.7 Hz, 1H), 3.30 (d, J = 12.7 Hz, 1H) | null | [('s', [], '1H', 9.66, 9.66), ('d', ['7.3Hz'], '2H', 7.53, 7.53), ('t', ['7.2Hz'], '1H', 7.46, 7.46), ('t', ['7.4Hz'], '2H', 7.39, 7.39), ('t', ['7.4Hz'], '1H', 7.2, 7.2), ('t', ['8.5Hz'], '5H', 7.1, 7.1), ('d', ['2.8Hz'], '2H', 7.0, 7.0), ('m', [], '2H', 6.83, 6.74), ('s', [], '2H', 6.55, 6.55), ('dd', ['8.3Hz', '4.3H... | 21 | 11 | 21 |
10.1039_c5gc01056j | O=C1Nc2ccc(F)cc2C1(Cc1ccccc1)N=C(c1ccccc1)c1ccccc1 | 13 | 13 | [0.15078323 0.38945315 0.30101414 0.4871094 ] | [0.14912627 0.52148441 0.84725811 0.60507815] | 13C NMR | 101 MHz | DMSO-d6 | 178.39, 170.50, 159.22, 156.87, 140.02, 138.02, 136.36, 135.57, 134.64, 134.56, 131.13, 130.98, 130.10, 129.06, 128.66, 128.57, 128.37, 127.83, 127.60, 127.00, 114.93, 114.69, 112.39, 112.15, 110.22, 110.14, 71.17, 47.42 | null | [(178.39, None, None), (170.5, None, None), (159.22, None, None), (156.87, None, None), (140.02, None, None), (138.02, None, None), (136.36, None, None), (135.57, None, None), (134.64, None, None), (134.56, None, None), (131.13, None, None), (130.98, None, None), (130.1, None, None), (129.06, None, None), (128.66, None... | 28 | 18 | 28 |
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