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_c8ob01558a | c1(C(=O)OC)[nH]cc(C(=O)c2ccccc2O)c1-c1cccc2ccccc12 | 12 | 12 | [0.15050707 0.48359379 0.29245318 0.54687504] | [0.30267108 0.48320315 0.84725811 0.55273441] | 13C NMR | 101 MHz | CDCl3 | 194.81, 162.19, 161.29, 135.55, 133.24, 132.56, 132.25, 131.23, 129.69, 128.28, 128.00, 127.94, 126.62, 125.89, 125.45, 125.41, 125.39, 124.88, 121.99, 120.36, 118.35, 117.89, 51.70 | null | [(194.81, None, None), (162.19, None, None), (161.29, None, None), (135.55, None, None), (133.24, None, None), (132.56, None, None), (132.25, None, None), (131.23, None, None), (129.69, None, None), (128.28, None, None), (128.0, None, None), (127.94, None, None), (126.62, None, None), (125.89, None, None), (125.45, Non... | 23 | 23 | 23 |
10.1039_c8ob01558a | c1(C(=O)OC)[nH]cc(C(=O)c2ccccc2O)c1-c1ccc2ccccc2c1 | 12 | 12 | [0.1502309 0.76953132 0.29383398 0.83828126] | [0.30929893 0.7605469 0.84725811 0.85781251] | 13C NMR | 101 MHz | CDCl3 | 195.41, 162.55, 161.27, 135.80, 132.94, 132.63, 132.60, 132.03, 130.36, 129.17, 128.40, 128.10, 127.65, 126.95, 126.48, 125.96, 125.88, 124.51, 120.76, 120.47, 118.52, 118.05, 51.79 | null | [(195.41, None, None), (162.55, None, None), (161.27, None, None), (135.8, None, None), (132.94, None, None), (132.63, None, None), (132.6, None, None), (132.03, None, None), (130.36, None, None), (129.17, None, None), (128.4, None, None), (128.1, None, None), (127.65, None, None), (126.95, None, None), (126.48, None, ... | 23 | 23 | 23 |
10.1039_c8ob01558a | c1(C(=O)OC)[nH]cc(C(=O)c2ccccc2O)c1-c1cccs1 | 13 | 13 | [0.15796338 0.45781253 0.29272935 0.51640628] | [0.30847045 0.45468752 0.85167668 0.52343754] | 1H NMR | 400 MHz | CDCl3 | 11.92 (s, 1H), 9.65 (br, 1H), 7.58 (dd, J = 8.0, 1.4 Hz, 1H), 7.41-7.37 (m, 1H), 7.31-7.27 (m, 2H), 7.07 (dd, J = 3.5, 1.0 Hz, 1H), 6.96-6.94 (m, 2H), 6.76-6.72 (m, 1H), 3.81 (s, 3H) | null | [('s', [], '1H', 11.92, 11.92), ('br', [], '1H', 9.65, 9.65), ('dd', ['8.0Hz', '1.4Hz'], '1H', 7.58, 7.58), ('m', [], '1H', 7.41, 7.37), ('m', [], '2H', 7.31, 7.27), ('dd', ['3.5Hz', '1.0Hz'], '1H', 7.07, 7.07), ('m', [], '2H', 6.96, 6.94), ('m', [], '1H', 6.76, 6.72), ('s', [], '3H', 3.81, 3.81)] | 13 | 11 | 13 |
10.1039_c8ob01558a | c1(C(=O)OC)[nH]cc(C(=O)c2ccccc2O)c1-c1cccs1 | 13 | 13 | [0.15796338 0.45781253 0.29272935 0.51640628] | [0.30847045 0.45468752 0.85167668 0.52343754] | 13C NMR | 101 MHz | CDCl3 | 195.65, 162.53, 160.87, 135.91, 132.86, 132.61, 129.06, 126.57, 126.49, 125.67, 125.26, 123.55, 120.97, 120.41, 118.54, 117.96, 51.87 | null | [(195.65, None, None), (162.53, None, None), (160.87, None, None), (135.91, None, None), (132.86, None, None), (132.61, None, None), (129.06, None, None), (126.57, None, None), (126.49, None, None), (125.67, None, None), (125.26, None, None), (123.55, None, None), (120.97, None, None), (120.41, None, None), (118.54, No... | 17 | 17 | 17 |
10.1039_c8ob01558a | c1(C(=O)OC)[nH]cc(C(=O)c2ccccc2O)c1-c1cccnc1 | 14 | 14 | [0.15879186 0.42500001 0.29438629 0.48593752] | [0.14691699 0.42578129 0.84891508 0.6640625 ] | 1H NMR | 400 MHz | CDCl3 | 11.77 (s, 1H), 10.56 (br, 1H), 8.59 (s, 1H), 8.53 (d, J = 4.3 Hz, 1H), 7.73 (d, J = 7.8 Hz, 1H), 7.67 (d, J = 7.9 Hz, 1H), 7.41 (dd, J = 8.5, 5.5 Hz, 2H), 7.28 (dd, J = 7.7, 5.0 Hz, 1H), 6.95 (d, J = 8.3 Hz, 1H), 6.79 (t, J = 7.6 Hz, 1H), 3.72 (s, 3H) | null | [('s', [], '1H', 11.77, 11.77), ('br', [], '1H', 10.56, 10.56), ('s', [], '1H', 8.59, 8.59), ('d', ['4.3Hz'], '1H', 8.53, 8.53), ('d', ['7.8Hz'], '1H', 7.73, 7.73), ('d', ['7.9Hz'], '1H', 7.67, 7.67), ('dd', ['8.5Hz', '5.5Hz'], '2H', 7.41, 7.41), ('dd', ['7.7Hz', '5.0Hz'], '1H', 7.28, 7.28), ('d', ['8.3Hz'], '1H', 6.95... | 14 | 12 | 14 |
10.1039_c8ob01558a | c1(C(=O)OC)[nH]cc(C(=O)c2ccccc2O)c1-c1cccnc1 | 14 | 14 | [0.15879186 0.42500001 0.29438629 0.48593752] | [0.14691699 0.42578129 0.84891508 0.6640625 ] | 13C NMR | 101 MHz | CDCl3 | 194.77, 162.59, 160.90, 150.34, 147.88, 138.06, 135.97, 132.38, 129.46, 127.96, 126.99, 124.18, 122.55, 121.36, 120.26, 118.66, 118.21, 51.87 | null | [(194.77, None, None), (162.59, None, None), (160.9, None, None), (150.34, None, None), (147.88, None, None), (138.06, None, None), (135.97, None, None), (132.38, None, None), (129.46, None, None), (127.96, None, None), (126.99, None, None), (124.18, None, None), (122.55, None, None), (121.36, None, None), (120.26, Non... | 18 | 18 | 18 |
10.1039_c8ob01558a | c1(-c2c(C(=O)c3cc4c(cc3O)OCO4)c[nH]c2C(=O)OC)ccccc1 | 14 | 14 | [0.15962033 0.73671876 0.31537444 0.79765628] | [0.3322202 0.73281251 0.84725811 0.80234381] | 1H NMR | 400 MHz | CDCl3 | 12.82 (s, 1H), 9.60 (br, 1H), 7.34-7.27 (m, 6H), 6.95 (s, 1H), 6.42 (s, 1H), 5.90 (s, 2H), 3.75 (s, 3H) | null | [('s', [], '1H', 12.82, 12.82), ('br', [], '1H', 9.6, 9.6), ('m', [], '6H', 7.34, 7.27), ('s', [], '1H', 6.95, 6.95), ('s', [], '1H', 6.42, 6.42), ('s', [], '2H', 5.9, 5.9), ('s', [], '3H', 3.75, 3.75)] | 15 | 10 | 15 |
10.1039_c8ob01558a | c1(-c2c(C(=O)c3cc4c(cc3O)OCO4)c[nH]c2C(=O)OC)ccccc1 | 14 | 14 | [0.15962033 0.73671876 0.31537444 0.79765628] | [0.3322202 0.73281251 0.84725811 0.80234381] | 13C NMR | 101 MHz | CDCl3 | 193.88, 162.39, 161.23, 154.05, 140.01, 132.87, 131.63, 130.21, 127.59, 127.42, 125.12, 124.61, 120.07, 112.90, 109.52, 101.76, 98.48, 51.71 | null | [(193.88, None, None), (162.39, None, None), (161.23, None, None), (154.05, None, None), (140.01, None, None), (132.87, None, None), (131.63, None, None), (130.21, None, None), (127.59, None, None), (127.42, None, None), (125.12, None, None), (124.61, None, None), (120.07, None, None), (112.9, None, None), (109.52, Non... | 20 | 18 | 18 |
10.1039_c8ob01558a | COC(=O)c1[nH]cc(C(=O)c2ccc(OC)cc2O)c1-c1ccccc1 | 15 | 15 | [0.15962033 0.12441407 0.33194403 0.17714845] | [0.34575201 0.12167969 0.85057205 0.19121095] | 1H NMR | 400 MHz | CDCl3 | 12.59 (s, 1H), 9.84 (br, 1H), 7.53 (d, J = 8.9 Hz, 1H), 7.35-7.24 (m, 6H), 6.41 (d, J = 2.3 Hz, 1H), 6.28 (dd, J = 8.9, 2.4 Hz, 1H), 3.80 (s, 3H), 3.74 (s, 3H) | null | [('s', [], '1H', 12.59, 12.59), ('br', [], '1H', 9.84, 9.84), ('d', ['8.9Hz'], '1H', 7.53, 7.53), ('m', [], '6H', 7.35, 7.24), ('d', ['2.3Hz'], '1H', 6.41, 6.41), ('dd', ['8.9Hz', '2.4Hz'], '1H', 6.28, 6.28), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 3.74, 3.74)] | 17 | 11 | 17 |
10.1039_c8ob01558a | COC(=O)c1[nH]cc(C(=O)c2ccc(OC)cc2O)c1-c1ccccc1 | 15 | 15 | [0.15962033 0.12441407 0.33194403 0.17714845] | [0.34575201 0.12167969 0.85057205 0.19121095] | 13C NMR | 101 MHz | CDCl3 | 194.27, 165.81, 165.58, 161.33, 134.50, 132.94, 131.79, 130.23, 127.56, 127.42, 125.62, 124.55, 120.10, 114.37, 107.06, 100.78, 55.55 51.70 | null | [(194.27, None, None), (55.55, None, None), (165.81, None, None), (165.58, None, None), (161.33, None, None), (134.5, None, None), (132.94, None, None), (131.79, None, None), (130.23, None, None), (127.56, None, None), (127.42, None, None), (125.62, None, None), (124.55, None, None), (120.1, None, None), (114.37, None,... | 20 | 18 | 18 |
10.1039_c8ob01558a | c1(C(=O)OC)[nH]cc(C(=O)c2ccc(Br)cc2O)c1-c1ccccc1 | 15 | 15 | [0.15133554 0.37851565 0.31150819 0.43320315] | [0.32697315 0.37187503 0.85278131 0.44140629] | 1H NMR | 400 MHz | CDCl3 | 12.00 (s, 1H), 9.67 (br, 1H), 7.44 (d, J = 8.5 Hz, 1H), 7.32-7.30 (m, 6H), 7.12 (d, J = 1.9 Hz, 1H), 6.85 (dd, J = 8.5, 1.9 Hz, 1H), 3.74 (s, 3H) | null | [('s', [], '1H', 12.0, 12.0), ('br', [], '1H', 9.67, 9.67), ('d', ['8.5Hz'], '1H', 7.44, 7.44), ('m', [], '6H', 7.32, 7.3), ('d', ['1.9Hz'], '1H', 7.12, 7.12), ('dd', ['8.5Hz', '1.9Hz'], '1H', 6.85, 6.85), ('s', [], '3H', 3.74, 3.74)] | 14 | 10 | 14 |
10.1039_c8ob01558a | c1(C(=O)OC)[nH]cc(C(=O)c2ccc(Br)cc2O)c1-c1ccccc1 | 15 | 15 | [0.15133554 0.37851565 0.31150819 0.43320315] | [0.32697315 0.37187503 0.85278131 0.44140629] | 13C NMR | 101 MHz | CDCl3 | 194.95, 162.95, 161.12, 133.57, 132.57, 131.88, 130.18, 130.14, 127.64, 127.62, 126.11, 124.29, 121.95, 121.16, 120.51, 119.17, 51.81 | null | [(194.95, None, None), (162.95, None, None), (161.12, None, None), (133.57, None, None), (132.57, None, None), (131.88, None, None), (130.18, None, None), (130.14, None, None), (127.64, None, None), (127.62, None, None), (126.11, None, None), (124.29, None, None), (121.95, None, None), (121.16, None, None), (120.51, No... | 19 | 17 | 17 |
10.1039_c8ob01558a | c1(C)cccc(O)c1C(=O)c1c[nH]c(C(=O)OC)c1-c1ccccc1 | 15 | 15 | [0.16017266 0.62109375 0.29466246 0.68359382] | [0.14691699 0.62109375 0.85278131 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 9.71 (br, 1H), 8.60 (s, 1H), 7.30-7.20 (m, 6H), 7.09 (t, J = 7.9 Hz, 1H), 6.70 (d, J = 8.2 Hz, 1H), 6.52 (d, J = 7.5 Hz, 1H), 3.70 (s, 3H), 2.14 (s, 3H) | null | [('br', [], '1H', 9.71, 9.71), ('s', [], '1H', 8.6, 8.6), ('m', [], '6H', 7.3, 7.2), ('t', ['7.9Hz'], '1H', 7.09, 7.09), ('d', ['8.2Hz'], '1H', 6.7, 6.7), ('d', ['7.5Hz'], '1H', 6.52, 6.52), ('s', [], '3H', 3.7, 3.7), ('s', [], '3H', 2.14, 2.14)] | 17 | 11 | 17 |
10.1039_c8ob01558a | c1(C)cccc(O)c1C(=O)c1c[nH]c(C(=O)OC)c1-c1ccccc1 | 15 | 15 | [0.16017266 0.62109375 0.29466246 0.68359382] | [0.14691699 0.62109375 0.85278131 0.83046876] | 13C NMR | 101 MHz | CDCl3 | 194.86, 161.25, 157.45, 137.66, 132.54, 132.29, 131.42, 130.00, 127.56, 127.47, 127.38, 127.28, 124.99, 122.59, 120.77, 114.51, 51.71, 21.79 | null | [(194.86, None, None), (161.25, None, None), (157.45, None, None), (137.66, None, None), (132.54, None, None), (132.29, None, None), (131.42, None, None), (130.0, None, None), (127.56, None, None), (127.47, None, None), (127.38, None, None), (127.28, None, None), (124.99, None, None), (122.59, None, None), (120.77, Non... | 20 | 18 | 18 |
10.1039_c8ob01558a | c1(-c2c(C(=O)c3ccccc3O)c[nH]c2C(=O)OCC)ccccc1 | 16 | 16 | [0.15354483 0.43476563 0.28361607 0.48945317] | [0.14305075 0.42617189 0.85388599 0.63593754] | 1H NMR | 400 MHz | CDCl3 | 11.90 (s, 1H), 9.74 (br, 1H), 7.65 (d, J = 8.0 Hz, 1H), 7.39 (t, J = 7.8 Hz, 1H), 7.35-7.28 (m, 6H), 6.95 (d, J = 8.3 Hz, 1H), 6.76 (t, J = 7.6 Hz, 1H), 4.21 (q, J = 7.1 Hz, 2H), 1.15 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 11.9, 11.9), ('br', [], '1H', 9.74, 9.74), ('d', ['8.0Hz'], '1H', 7.65, 7.65), ('t', ['7.8Hz'], '1H', 7.39, 7.39), ('m', [], '6H', 7.35, 7.28), ('d', ['8.3Hz'], '1H', 6.95, 6.95), ('t', ['7.6Hz'], '1H', 6.76, 6.76), ('q', ['7.1Hz'], '2H', 4.21, 4.21), ('t', ['7.1Hz'], '3H', 1.15, 1.15)] | 17 | 12 | 17 |
10.1039_c8ob01558a | c1(-c2c(C(=O)c3ccccc3O)c[nH]c2C(=O)OCC)ccccc1 | 16 | 16 | [0.15354483 0.43476563 0.28361607 0.48945317] | [0.14305075 0.42617189 0.85388599 0.63593754] | 13C NMR | 101 MHz | CDCl3 | 195.49, 162.50, 160.90, 135.74, 132.94, 132.68, 131.95, 130.27, 127.45, 127.42, 126.23, 124.34, 120.85, 120.43, 118.49, 117.98, 60.88, 13.94 | null | [(195.49, None, None), (162.5, None, None), (160.9, None, None), (135.74, None, None), (132.94, None, None), (132.68, None, None), (131.95, None, None), (130.27, None, None), (127.45, None, None), (127.42, None, None), (126.23, None, None), (124.34, None, None), (120.85, None, None), (120.43, None, None), (118.49, None... | 20 | 18 | 18 |
10.1039_c8ob01558a | c1(-c2c(C(=O)OC)[nH]c3oc4ccccc4c(=O)c23)ccccc1 | 18 | 18 | [0.1543733 0.32851564 0.29272935 0.37578128] | [0.1474693 0.31445312 0.85167668 0.49687503] | 1H NMR | 400 MHz | DMSO-d6 | 13.34 (br, 1H), 8.03 (t, J = 28.8 Hz, 1H), 7.75 (t, J = 7.6 Hz, 1H), 7.62 (d, J = 8.3 Hz, 1H), 7.46-7.42 (m, 3H), 7.34 (s, 3H), 3.65 (s, 3H) | null | [('br', [], '1H', 13.34, 13.34), ('t', ['28.8Hz'], '1H', 8.03, 8.03), ('t', ['7.6Hz'], '1H', 7.75, 7.75), ('d', ['8.3Hz'], '1H', 7.62, 7.62), ('m', [], '3H', 7.46, 7.42), ('s', [], '3H', 7.34, 7.34), ('s', [], '3H', 3.65, 3.65)] | 13 | 9 | 13 |
10.1039_c8ob01558a | c1(-c2c(C(=O)OC)[nH]c3oc4ccccc4c(=O)c23)ccccc1 | 18 | 18 | [0.1543733 0.32851564 0.29272935 0.37578128] | [0.1474693 0.31445312 0.85167668 0.49687503] | 13C NMR | 101 MHz | DMSO-d6 | 172.78, 161.05, 153.99, 151.15, 134.05, 132.56, 131.33, 127.71, 127.65, 127.21, 126.41, 125.16, 123.30, 117.98, 114.73, 105.51, 51.87 | null | [(172.78, None, None), (161.05, None, None), (153.99, None, None), (151.15, None, None), (134.05, None, None), (132.56, None, None), (131.33, None, None), (127.71, None, None), (127.65, None, None), (127.21, None, None), (126.41, None, None), (125.16, None, None), (123.3, None, None), (117.98, None, None), (114.73, Non... | 19 | 17 | 17 |
10.1039_c8ob01558a | c1([N+](=O)[O-])ccc(C(=O)Oc2ccccc2C(=O)c2c[nH]c(C(=O)OC)c2-c2ccccc2)cc1 | 18 | 18 | [0.6197025 0.63828131 0.74784061 0.71328126] | [0.14802163 0.74765631 0.84836274 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 9.58 (br, 1H), 8.27 (d, J = 8.8 Hz, 2H), 8.19 (d, J = 8.8 Hz, 2H), 7.47 (d, J = 7.6 Hz, 1H), 7.43 (td, J = 7.9, 1.4 Hz, 1H), 7.31 (d, J = 3.5 Hz, 1H), 7.21 (ddd, J = 20.9, 9.7, 4.8 Hz, 7H), 3.67 (s, 3H) | null | [('br', [], '1H', 9.58, 9.58), ('d', ['8.8Hz'], '2H', 8.27, 8.27), ('d', ['8.8Hz'], '2H', 8.19, 8.19), ('d', ['7.6Hz'], '1H', 7.47, 7.47), ('td', ['7.9Hz', '1.4Hz'], '1H', 7.43, 7.43), ('d', ['3.5Hz'], '1H', 7.31, 7.31), ('ddd', ['20.9Hz', '9.7Hz', '4.8Hz'], '7H', 7.21, 7.21), ('s', [], '3H', 3.67, 3.67)] | 18 | 12 | 18 |
10.1039_c8ob01558a | c1([N+](=O)[O-])ccc(C(=O)Oc2ccccc2C(=O)c2c[nH]c(C(=O)OC)c2-c2ccccc2)cc1 | 18 | 18 | [0.6197025 0.63828131 0.74784061 0.71328126] | [0.14802163 0.74765631 0.84836274 0.90078126] | 13C NMR | 101 MHz | CDCl3 | 188.66, 163.11, 161.08, 150.81, 147.95, 134.55, 132.57, 132.33, 131.93, 131.88, 131.23, 130.44, 130.25, 128.30, 127.36, 127.21, 125.91, 125.70, 123.57, 122.65, 120.58, 51.69 | null | [(188.66, None, None), (163.11, None, None), (161.08, None, None), (150.81, None, None), (147.95, None, None), (134.55, None, None), (132.57, None, None), (132.33, None, None), (131.93, None, None), (131.88, None, None), (131.23, None, None), (130.44, None, None), (130.25, None, None), (128.3, None, None), (127.36, Non... | 26 | 22 | 22 |
10.1002_adsc.202200550 | COc1ccc(C(O)c2ccccc2Br)cc1 | 2 | 2 | [0.1201295 0.08813477 0.31675524 0.15527344] | [0.33249634 0.08579102 0.88150191 0.18847658] | 1H NMR | 300 MHz | CDCl3 | 7.63 (d, J = 6.1 Hz, 1H), 7.53 (d, J = 8.0 Hz, 1H), 7.43-7.23 (m, 3H), 7.14 (td, J = 7.7, 1.7 Hz, 1H), 6.86 (d, J = 8.8 Hz, 2H), 6.13 (s, 1H), 3.79 (s, 3H), 2.39 (s, 1H) | null | [('d', ['6.1Hz'], '1H', 7.63, 7.63), ('d', ['8.0Hz'], '1H', 7.53, 7.53), ('m', [], '3H', 7.43, 7.23), ('td', ['7.7Hz', '1.7Hz'], '1H', 7.14, 7.14), ('d', ['8.8Hz'], '2H', 6.86, 6.86), ('s', [], '1H', 6.13, 6.13), ('s', [], '3H', 3.79, 3.79), ('s', [], '1H', 2.39, 2.39)] | 13 | 9 | 13 |
10.1002_adsc.202200550 | O(c1cccc(C(O)c2ccccc2Br)c1)C | 2 | 2 | [0.11957717 0.21914064 0.26124712 0.30507814] | [0.27892136 0.21640625 0.88094957 0.31953126] | 1H NMR | 300 MHz | CDCl3 | 7.62-7.53 (m, 2H), 7.37 (td, J = 7.7, 1.1 Hz, 1H), 7.30 (d, J = 8.3 Hz, 1H), 7.18 (td, J = 7.7, 1.7 Hz, 1H), 7.03-6.99 (m, 2H), 6.89-6.82 (m, 1H), 6.21 (s, 1H), 3.82 (s, 3H), 2.53 (s, 1H) | null | [('m', [], '2H', 7.62, 7.53), ('td', ['7.7Hz', '1.1Hz'], '1H', 7.37, 7.37), ('d', ['8.3Hz'], '1H', 7.3, 7.3), ('td', ['7.7Hz', '1.7Hz'], '1H', 7.18, 7.18), ('m', [], '2H', 7.03, 6.99), ('m', [], '1H', 6.89, 6.82), ('s', [], '1H', 6.21, 6.21), ('s', [], '3H', 3.82, 3.82), ('s', [], '1H', 2.53, 2.53)] | 13 | 11 | 13 |
10.1002_adsc.202200550 | O(c1cccc(C(O)c2ccccc2Br)c1)C | 2 | 2 | [0.11957717 0.21914064 0.26124712 0.30507814] | [0.27892136 0.21640625 0.88094957 0.31953126] | 13C NMR | 101 MHz | CDCl3 | 159.8 (C), 144.0 (C), 142.6 (C), 133.0 (CH), 129.6 (CH), 129.3 (CH), 128.7 (CH), 127.9 (CH), 123.0 (C), 119.4 (CH), 113.2 (CH), 112.9 (CH), 74.8 (CH) | null | [(159.8, None, None), (144.0, None, None), (142.6, None, None), (133.0, None, None), (129.6, None, None), (129.3, None, None), (128.7, None, None), (127.9, None, None), (123.0, None, None), (119.4, None, None), (113.2, None, None), (112.9, None, None), (74.8, None, None)] | 14 | 14 | 13 |
10.1002_adsc.202200550 | O(c1ccccc1C(O)c1ccccc1Br)C | 2 | 2 | [0.11985333 0.37714844 0.26124712 0.43984376] | [0.27560743 0.37421876 0.88094957 0.47187504] | 1H NMR | 300 MHz | CDCl3 | 7.66-7.51 (m, 2H), 7.43-7.23 (m, 2H), 7.17 (td, J = 7.7, 1.7 Hz, 1H), 7.05-6.81 (m, 3H), 6.42 (s, 1H), 3.88 (s, 3H), 3.10 (s, 1H) | null | [('m', [], '2H', 7.66, 7.51), ('m', [], '2H', 7.43, 7.23), ('td', ['7.7Hz', '1.7Hz'], '1H', 7.17, 7.17), ('m', [], '3H', 7.05, 6.81), ('s', [], '1H', 6.42, 6.42), ('s', [], '3H', 3.88, 3.88), ('s', [], '1H', 3.1, 3.1)] | 13 | 11 | 13 |
10.1002_adsc.202200550 | Cc1cc(C)c(C(O)c2ccccc2Br)c(C)c1 | 2 | 2 | [0.11847253 0.51093754 0.2833399 0.57500003] | [0.29990949 0.50546877 0.88094957 0.58984379] | 1H NMR | 300 MHz | CDCl3 | 7.58 (d, J = 7.9 Hz, 1H), 7.41 (d, J = 7.6 Hz, 1H), 7.34-7.09 (m, 2H), 6.88 (s, 2H), 6.32 (s, 1H), 2.51 (s, 1H), 2.31 (s, 3H), 2.27 (s, 6H) | null | [('d', ['7.9Hz'], '1H', 7.58, 7.58), ('d', ['7.6Hz'], '1H', 7.41, 7.41), ('m', [], '2H', 7.34, 7.09), ('s', [], '2H', 6.88, 6.88), ('s', [], '1H', 6.32, 6.32), ('s', [], '1H', 2.51, 2.51), ('s', [], '3H', 2.31, 2.31), ('s', [], '6H', 2.27, 2.27)] | 17 | 9 | 17 |
10.1002_adsc.202200550 | [C-]#[N+]c1cccc(C(O)c2ccccc2Br)c1 | 2 | 2 | [0.11985333 0.64218756 0.26124712 0.72890626] | [0.27919751 0.63828131 0.88039733 0.72265632] | 1H NMR | 300 MHz | CDCl3 | 7.54 (m, 7H), 7.21 (m, 1H), 6.22 (s, 1H), 2.85 (s, 1H) | null | [('m', [], '7H', 7.54, 7.54), ('m', [], '1H', 7.21, 7.21), ('s', [], '1H', 6.22, 6.22), ('s', [], '1H', 2.85, 2.85)] | 10 | 10 | 10 |
10.1002_adsc.202200550 | [C-]#[N+]c1cccc(C(O)c2ccccc2Br)c1 | 2 | 2 | [0.11985333 0.64218756 0.26124712 0.72890626] | [0.27919751 0.63828131 0.88039733 0.72265632] | 13C NMR | 75 MHz | CDCl3 | 143.9 (C), 141.8 (C), 133.2 (CH), 131.6 (CH), 131.4 (CH), 130.7 (CH), 129.8 (CH), 129.3 (CH), 128.6 (CH), 128.2 (CH), 122.8 (2C), 112.5 (C), 73.8 (CH) | null | [(143.9, None, None), (141.8, None, None), (133.2, None, None), (131.6, None, None), (131.4, None, None), (130.7, None, None), (129.8, None, None), (129.3, None, None), (128.6, None, None), (128.2, None, None), (122.8, None, None), (112.5, None, None), (73.8, None, None)] | 14 | 14 | 13 |
10.1002_adsc.202200550 | Cc1ccc(C(O)c2ccccc2)c(Br)c1 | 2 | 2 | [0.11957717 0.75625001 0.28278759 0.81875001] | [0.29687175 0.75156256 0.88039733 0.84218751] | 1H NMR | 300 MHz | CDCl3 | 7.35-7.11 (m, 7H), 7.01 (d, J = 7.3 Hz, 1H), 6.04 (s, 1H), 2.36 (s, 1H), 2.19 (s, 3H) | null | [('m', [], '7H', 7.35, 7.11), ('d', ['7.3Hz'], '1H', 7.01, 7.01), ('s', [], '1H', 6.04, 6.04), ('s', [], '1H', 2.36, 2.36), ('s', [], '3H', 2.19, 2.19)] | 13 | 9 | 13 |
10.1002_adsc.202200550 | O(c1cc(Br)c(C(O)c2ccccc2)cc1OC)C | 3 | 3 | [0.11985333 0.08710938 0.30515654 0.16796877] | [0.32338307 0.08549805 0.88039733 0.17734375] | 1H NMR | 300 MHz | CDCl3 | 7.35 (m, 5H), 7.09 (s, 1H), 7.00 (s, 1H), 6.15 (s, 1H), 3.87 (s, 3H), 3.84 (s, 3H), 2.48 (s, 1H) | null | [('m', [], '5H', 7.35, 7.35), ('s', [], '1H', 7.09, 7.09), ('s', [], '1H', 7.0, 7.0), ('s', [], '1H', 6.15, 6.15), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.84, 3.84), ('s', [], '1H', 2.48, 2.48)] | 15 | 9 | 15 |
10.1002_adsc.202200550 | O(c1cc(Br)c(C(O)c2ccccc2)cc1OC)C | 3 | 3 | [0.11985333 0.08710938 0.30515654 0.16796877] | [0.32338307 0.08549805 0.88039733 0.17734375] | 13C NMR | 101 MHz | CDCl3 | 149.1 (C), 148.9 (C), 142.7 (C), 134.9 (C), 128.6 (2CH), 127.8 (CH), 126.9 (2CH), 115.5 (2CH), 112.8 (C), 111.2 (CH), 74.6 (CH3), 56.2 | null | [(149.1, None, None), (148.9, None, None), (142.7, None, None), (134.9, None, None), (128.6, None, None), (127.8, None, None), (126.9, None, None), (115.5, None, None), (112.8, None, None), (111.2, None, None), (74.6, None, None), (56.2, None, None)] | 15 | 13 | 12 |
10.1002_adsc.202200550 | OC(c1ccccc1)c1cc2c(cc1Br)OCO2 | 3 | 3 | [0.1201295 0.23515626 0.28582536 0.32070314] | [0.30515654 0.23515626 0.88150191 0.31953126] | 1H NMR | 300 MHz | CDCl3 | 7.44-7.10 (m, 5H), 6.88 (d, J = 7.5 Hz, 2H), 6.02 (s, 1H), 5.86-5.73 (d, J = 2.4 Hz, 2H), 2.36 (s, 1H) | null | [('m', [], '5H', 7.44, 7.1), ('d', ['7.5Hz'], '2H', 6.88, 6.88), ('s', [], '1H', 6.02, 6.02), ('d', ['2.4Hz'], '2H', 5.86, 5.73), ('s', [], '1H', 2.36, 2.36)] | 11 | 8 | 11 |
10.1002_adsc.202200550 | OC(c1ccccc1)c1cc2c(cc1Br)OCO2 | 3 | 3 | [0.1201295 0.23515626 0.28582536 0.32070314] | [0.30515654 0.23515626 0.88150191 0.31953126] | 13C NMR | 101 MHz | CDCl3 | 147.9 (C), 147.8 (C), 142.5 (C), 136.2 (C), 128.6 (2CH), 127.8 (CH), 126.7 (2CH), 113.3 (C), 112.6 (CH), 108.5 (CH), 101.9 (CH), 74.6 (CH2) | null | [(147.9, None, None), (147.8, None, None), (142.5, None, None), (136.2, None, None), (128.6, None, None), (127.8, None, None), (126.7, None, None), (113.3, None, None), (112.6, None, None), (108.5, None, None), (101.9, None, None), (74.6, None, None)] | 14 | 12 | 12 |
10.1002_adsc.202200550 | O(c1cc(Br)c(C(O)c2ccc(Cl)cc2)cc1OC)C | 3 | 3 | [0.10639055 0.35312502 0.33166786 0.43593751] | [0.34906593 0.35078126 0.88039733 0.44062501] | 1H NMR | 300 MHz | CDCl3 | 7.48-7.22 (m, 4H), 7.01 (s, 2H), 6.13 (s, 1H), 3.87 (s, 3H), 3.84 (s, 3H), 2.39 (s, 1H) | null | [('m', [], '4H', 7.48, 7.22), ('s', [], '2H', 7.01, 7.01), ('s', [], '1H', 6.13, 6.13), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.84, 3.84), ('s', [], '1H', 2.39, 2.39)] | 14 | 8 | 14 |
10.1002_adsc.202200550 | C=C(c1ccccc1)c1ccccc1C(O)c1ccccc1 | 4 | 4 | [0.11626326 0.6746094 0.32338307 0.78007815] | [0.33912419 0.67578132 0.88150191 0.81171879] | 1H NMR | 300 MHz | CDCl3 | 7.42 (dd, J = 7.6, 1.6 Hz, 1H), 7.35-7.12 (m, 13H), 5.77 (d, J = 1.2 Hz, 2H), 5.12 (d, J = 1.2 Hz, 1H), 1.91 (s, 1H) | null | [('dd', ['7.6Hz', '1.6Hz'], '1H', 7.42, 7.42), ('m', [], '13H', 7.35, 7.12), ('d', ['1.2Hz'], '2H', 5.77, 5.77), ('d', ['1.2Hz'], '1H', 5.12, 5.12), ('s', [], '1H', 1.91, 1.91)] | 18 | 13 | 18 |
10.1002_adsc.202200550 | C=C(c1ccccc1)c1ccccc1C(O)c1ccccc1 | 4 | 4 | [0.11626326 0.6746094 0.32338307 0.78007815] | [0.33912419 0.67578132 0.88150191 0.81171879] | 13C NMR | 75 MHz | CDCl3 | 148.3 (C), 143.7 (C), 141.9 (C), 140.8 (C), 140.7 (C), 130.5 (CH), 128.7 (2 CH), 128.3 (CH), 128.2 (2 CH), 128.1 (CH), 127.7 (CH), 127.6 (CH), 127.2 (CH), 126.7 (2 CH), 126.6 (2 CH), 116.3 (CH2), 72.4 (CH) | null | [(148.3, None, None), (143.7, None, None), (141.9, None, None), (140.8, None, None), (140.7, None, None), (130.5, None, None), (128.7, None, None), (128.3, None, None), (128.2, None, None), (128.1, None, None), (127.7, None, None), (127.6, None, None), (127.2, None, None), (126.7, None, None), (126.6, None, None), (116... | 21 | 17 | 17 |
10.1002_adsc.202200550 | C=C(c1ccc(C)cc1)c1ccccc1C(O)c1ccccc1 | 5 | 5 | [0.11433013 0.09238282 0.34575201 0.19902345] | [0.35956 0.08676758 0.88205425 0.24023439] | 1H NMR | 300 MHz | CDCl3 | 7.48 (dd, J = 7.6, 1.5 Hz, 1H), 7.39-7.31 (m, 2H), 7.28-7.20 (m, 8H), 7.12 (d, J = 8.4 Hz, 2H), 5.86 (s, 1H), 5.81 (d, J = 1.2 Hz, 1H), 5.14 (d, J = 1.2 Hz, 1H), 2.36 (s, 3H), 1.92 (br. s, 1H) | null | [('dd', ['7.6Hz', '1.5Hz'], '1H', 7.48, 7.48), ('m', [], '2H', 7.39, 7.31), ('m', [], '8H', 7.28, 7.2), ('d', ['8.4Hz'], '2H', 7.12, 7.12), ('s', [], '1H', 5.86, 5.86), ('d', ['1.2Hz'], '1H', 5.81, 5.81), ('d', ['1.2Hz'], '1H', 5.14, 5.14), ('s', [], '3H', 2.36, 2.36), ('brs', [], '1H', 1.92, 1.92)] | 20 | 13 | 20 |
10.1002_adsc.202200550 | C=C(c1ccc(C)cc1)c1ccccc1C(O)c1ccccc1 | 5 | 5 | [0.11433013 0.09238282 0.34575201 0.19902345] | [0.35956 0.08676758 0.88205425 0.24023439] | 13C NMR | 75 MHz | CDCl3 | 148.2 (C), 143.7 (C), 142.0 (C), 140.9 (C), 138.0 (2 C), 130.4 (CH), 129.4 (2 CH), 128.3 (2 CH), 128.2 (2 CH), 127.7 (CH), 127.6 (CH), 127.2 (CH), 126.6 (3 CH), 115.3 (CH2), 72.4 (CH), 21.3 (CH3) | null | [(148.2, None, None), (143.7, None, None), (142.0, None, None), (140.9, None, None), (138.0, None, None), (130.4, None, None), (129.4, None, None), (128.3, None, None), (128.2, None, None), (127.7, None, None), (127.6, None, None), (127.2, None, None), (126.6, None, None), (115.3, None, None), (72.4, None, None), (21.3... | 22 | 18 | 16 |
10.1002_adsc.202200550 | C=C(c1cccc(C)c1)c1ccccc1C(O)c1ccccc1 | 5 | 5 | [0.1187487 0.31132815 0.32918243 0.40781252] | [0.34326659 0.31289064 0.88039733 0.43203126] | 1H NMR | 300 MHz | CDCl3 | 7.43-7.37 (m, 1H), 7.33-7.23 (m, 3H), 7.20-7.08 (m, 6H), 7.03 (s, 2H), 7.01 (s, 1H), 5.77 (s, 1H), 5.74-5.72 (m, 1H), 5.09 (d, J = 1.2 Hz, 1H), 2.23 (s, 3H), 1.92 (br. s, 1H) | null | [('m', [], '1H', 7.43, 7.37), ('m', [], '3H', 7.33, 7.23), ('m', [], '6H', 7.2, 7.08), ('s', [], '2H', 7.03, 7.03), ('s', [], '1H', 7.01, 7.01), ('s', [], '1H', 5.77, 5.77), ('m', [], '1H', 5.74, 5.72), ('d', ['1.2Hz'], '1H', 5.09, 5.09), ('s', [], '3H', 2.23, 2.23), ('brs', [], '1H', 1.92, 1.92)] | 20 | 15 | 20 |
10.1002_adsc.202200550 | C=C(c1cccc(C)c1)c1ccccc1C(O)c1ccccc1 | 5 | 5 | [0.1187487 0.31132815 0.32918243 0.40781252] | [0.34326659 0.31289064 0.88039733 0.43203126] | 13C NMR | 75 MHz | CDCl3 | 148.5 (C), 143.7 (C), 141.9 (C), 140.9 (C), 140.8 (C), 138.2 (C), 130.5 (CH), 128.9 (CH), 128.5 (CH), 128.3 (CH), 128.2 (2 CH), 127.7 (CH), 127.6 (CH), 127.4 (CH), 127.2 (CH), 126.6 (2 CH), 123.9 (CH), 116.1 (CH2), 72.4 (CH), 21.6 (CH3) | null | [(148.5, None, None), (143.7, None, None), (141.9, None, None), (140.9, None, None), (140.8, None, None), (138.2, None, None), (130.5, None, None), (128.9, None, None), (128.5, None, None), (128.3, None, None), (128.2, None, None), (127.7, None, None), (127.6, None, None), (127.4, None, None), (127.2, None, None), (126... | 22 | 20 | 20 |
10.1002_adsc.202200550 | C=C(c1cccc(OC)c1)c1ccccc1C(O)c1ccccc1 | 5 | 5 | [0.12068181 0.56054691 0.36535937 0.66445314] | [0.38137661 0.55585942 0.88039733 0.69179689] | 1H NMR | 300 MHz | CDCl3 | 7.51 (d, J = 7.3 Hz, 1H), 7.43-7.22 (m, 10H), 6.89 (t, J = 10.5 Hz, 2H), 5.87 (d, J = 5.3 Hz, 2H), 5.22 (s, 1H), 3.79 (s, 3H), 2.02 (s, 1H) | null | [('d', ['7.3Hz'], '1H', 7.51, 7.51), ('m', [], '10H', 7.43, 7.22), ('t', ['10.5Hz'], '2H', 6.89, 6.89), ('d', ['5.3Hz'], '2H', 5.87, 5.87), ('s', [], '1H', 5.22, 5.22), ('s', [], '3H', 3.79, 3.79), ('s', [], '1H', 2.02, 2.02)] | 20 | 15 | 20 |
10.1002_adsc.202200550 | C=C(c1cccc(OC)c1)c1ccccc1C(O)c1ccccc1 | 5 | 5 | [0.12068181 0.56054691 0.36535937 0.66445314] | [0.38137661 0.55585942 0.88039733 0.69179689] | 13C NMR | 75 MHz | CDCl3 | 159.9 (C), 148.2 (C), 143.7 (C), 142.3 (C), 142.0 (C), 140.6 (C), 130.5 (CH), 129.6 (CH), 128.6 (CH), 128.4 (CH), 128.2 (CH), 127.7 (CH), 127.6 (CH), 127.2 (CH), 126.7 (CH), 126.6 (CH), 119.4 (CH), 116.5 (CH2), 113.3 (CH), 112.6 (CH), 72.4 (OCH3), 55.3 (CH) | null | [(159.9, None, None), (148.2, None, None), (143.7, None, None), (142.3, None, None), (142.0, None, None), (140.6, None, None), (130.5, None, None), (129.6, None, None), (128.6, None, None), (128.4, None, None), (128.2, None, None), (127.7, None, None), (127.6, None, None), (127.2, None, None), (126.7, None, None), (126... | 22 | 20 | 22 |
10.1002_adsc.202200550 | C=C(c1cc(OC)cc(OC)c1)c1ccccc1C(O)c1ccccc1 | 6 | 6 | [0.11709173 0.09921875 0.33940034 0.21308594] | [0.34906593 0.1044922 0.88039733 0.23964845] | 1H NMR | 300 MHz | CDCl3 | 7.50 (d, J = 7.3 Hz, 1H), 7.31 (m, 8H), 6.47 (s, 2H), 6.42 (s, 1H), 5.88 (s, 1H), 5.84 (s, 1H), 5.22 (s, 1H), 3.76 (s, 6H), 2.05 (s, 1H) | null | [('d', ['7.3Hz'], '1H', 7.5, 7.5), ('m', [], '8H', 7.31, 7.31), ('s', [], '2H', 6.47, 6.47), ('s', [], '1H', 6.42, 6.42), ('s', [], '1H', 5.88, 5.88), ('s', [], '1H', 5.84, 5.84), ('s', [], '1H', 5.22, 5.22), ('s', [], '6H', 3.76, 3.76), ('s', [], '1H', 2.05, 2.05)] | 22 | 13 | 22 |
10.1002_adsc.202200550 | O(c1c(OC)cc(C(=C)c2ccccc2C(O)c2ccccc2)cc1OC)C | 6 | 6 | [0.11653942 0.33046876 0.33028706 0.43945316] | [0.34547584 0.3308594 0.88039733 0.46679691] | 1H NMR | 300 MHz | CDCl3 | 7.59 (dd, J = 7.7, 1.4 Hz, 1H), 7.45-7.21 (m, 8H), 6.51 (s, 2H), 5.93 (s, 1H), 5.82 (d, J = 1.1 Hz, 1H), 5.22 (d, J = 1.1 Hz, 1H), 3.89 (s, 3H), 3.78 (s, 6H) | null | [('dd', ['7.7Hz', '1.4Hz'], '1H', 7.59, 7.59), ('m', [], '8H', 7.45, 7.21), ('s', [], '2H', 6.51, 6.51), ('s', [], '1H', 5.93, 5.93), ('d', ['1.1Hz'], '1H', 5.82, 5.82), ('d', ['1.1Hz'], '1H', 5.22, 5.22), ('s', [], '3H', 3.89, 3.89), ('s', [], '6H', 3.78, 3.78)] | 24 | 13 | 23 |
10.1002_adsc.202200550 | C=C(c1ccc(Cl)cc1)c1ccccc1C(O)c1ccccc1 | 6 | 6 | [0.11571093 0.57265626 0.32310692 0.66796882] | [0.33995265 0.57421879 0.88150191 0.69218753] | 1H NMR | 300 MHz | CDCl3 | 7.55 (dt, J = 8.0, 1.4 Hz, 1H), 7.43-7.37 (m, 2H), 7.36-7.31 (m, 2H), 7.25-7.19 (m, 8H), 5.82-5.79 (m, 2H), 5.18 (d, J = 1.0 Hz, 1H), 2.06 (br. s, 1H) | null | [('dt', ['8.0Hz', '1.4Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 7.43, 7.37), ('m', [], '2H', 7.36, 7.31), ('m', [], '8H', 7.25, 7.19), ('m', [], '2H', 5.82, 5.79), ('d', ['1.0Hz'], '1H', 5.18, 5.18), ('brs', [], '1H', 2.06, 2.06)] | 17 | 12 | 17 |
10.1002_adsc.202200550 | C=C(c1ccc(Cl)cc1)c1ccccc1C(O)c1ccccc1 | 6 | 6 | [0.11571093 0.57265626 0.32310692 0.66796882] | [0.33995265 0.57421879 0.88150191 0.69218753] | 13C NMR | 75 MHz | CDCl3 | 147.2 (C), 143.5 (C), 141.7 (C), 140.1 (C), 139.1 (C), 134.0 (C), 130.4 (CH), 128.7 (2 CH), 128.6 (CH), 128.5 (CH), 128.3 (2 CH), 128.0 (2 CH), 127.8 (CH), 127.5 (CH), 126.7 (2 CH), 116.6 (CH2), 72.6 (CH) | null | [(147.2, None, None), (143.5, None, None), (141.7, None, None), (140.1, None, None), (139.1, None, None), (134.0, None, None), (130.4, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.3, None, None), (128.0, None, None), (127.8, None, None), (127.5, None, None), (126.7, None, None), (116... | 21 | 17 | 17 |
10.1002_adsc.202200550 | C=C(c1cccc(Cl)c1)c1ccccc1C(O)c1ccccc1 | 6 | 6 | [0.11819637 0.78125007 0.33470563 0.87656256] | [0.35044673 0.78203128 0.88039733 0.90234382] | 1H NMR | 300 MHz | CDCl3 | 7.50 (d, J = 7.7 Hz, 1H), 7.37-7.02 (m, 12H), 5.79-5.72 (m, 2H), 5.14 (s, 1H), 2.15 (d, J = 7.3 Hz, 1H) | null | [('d', ['7.7Hz'], '1H', 7.5, 7.5), ('m', [], '12H', 7.37, 7.02), ('m', [], '2H', 5.79, 5.72), ('s', [], '1H', 5.14, 5.14), ('d', ['7.3Hz'], '1H', 2.15, 2.15)] | 17 | 14 | 17 |
10.1002_adsc.202200550 | C=C(c1cccc(Cl)c1)c1ccccc1C(O)c1ccccc1 | 6 | 6 | [0.11819637 0.78125007 0.33470563 0.87656256] | [0.35044673 0.78203128 0.88039733 0.90234382] | 13C NMR | 75 MHz | CDCl3 | 147.0 (C), 143.5 (C), 142.5 (C), 141.7 (C), 139.7 (C), 134.6 (C), 130.4 (CH), 129.7 (CH), 128.5 (CH), 128.2 (2 CH), 128.0 (CH), 127.7 (CH), 127.4 (CH), 127.3 (CH), 126.7 (2 CH), 126.7 (CH), 124.9 (CH), 117.4 (CH2), 72.5 (CH) | null | [(147.0, None, None), (143.5, None, None), (142.5, None, None), (141.7, None, None), (139.7, None, None), (134.6, None, None), (130.4, None, None), (129.7, None, None), (128.5, None, None), (128.2, None, None), (128.0, None, None), (127.7, None, None), (127.4, None, None), (127.3, None, None), (126.7, None, None), (126... | 21 | 19 | 19 |
10.1002_adsc.202200550 | C=C(c1ccc(C#N)cc1)c1ccccc1C(O)c1ccccc1 | 7 | 7 | [0.11736789 0.15478516 0.32807778 0.24921876] | [0.3424381 0.15644532 0.88150191 0.27441408] | 1H NMR | 300 MHz | CDCl3 | 7.62 (dd, J = 7.8, 1.3 Hz, 1H), 7.51 (d, J = 8.7 Hz, 2H), 7.43 (td, J = 7.6, 1.4 Hz, 1H), 7.37-7.29 (m, 3H), 7.23-7.10 (m, 6H), 5.91 (d, J = 0.7 Hz, 1H), 5.74 (s, 1H), 5.32 (d, J = 0.7 Hz, 1H), 2.05 (br. s, 1H) | null | [('dd', ['7.8Hz', '1.3Hz'], '1H', 7.62, 7.62), ('d', ['8.7Hz'], '2H', 7.51, 7.51), ('td', ['7.6Hz', '1.4Hz'], '1H', 7.43, 7.43), ('m', [], '3H', 7.37, 7.29), ('m', [], '6H', 7.23, 7.1), ('d', ['0.7Hz'], '1H', 5.91, 5.91), ('s', [], '1H', 5.74, 5.74), ('d', ['0.7Hz'], '1H', 5.32, 5.32), ('brs', [], '1H', 2.05, 2.05)] | 17 | 12 | 17 |
10.1002_adsc.202200550 | C=C(c1ccc(C#N)cc1)c1ccccc1C(O)c1ccccc1 | 7 | 7 | [0.11736789 0.15478516 0.32807778 0.24921876] | [0.3424381 0.15644532 0.88150191 0.27441408] | 13C NMR | 75 MHz | CDCl3 | 146.9 (C), 144.8 (C), 143.3 (C), 141.6 (C), 139.1 (C), 132.3 (2 CH), 130.4 (CH), 128.8 (CH), 128.4 (2 CH), 127.9 (CH), 127.6 (CH), 127.5 (CH), 127.3 (2 CH), 126.9 (2 CH), 119.2 (CH2), 118.9 (CN), 111.5 (C), 72.9 (CH) | null | [(146.9, None, None), (144.8, None, None), (143.3, None, None), (141.6, None, None), (139.1, None, None), (132.3, None, None), (130.4, None, None), (128.8, None, None), (128.4, None, None), (127.9, None, None), (127.6, None, None), (127.5, None, None), (127.3, None, None), (126.9, None, None), (119.2, None, None), (118... | 22 | 18 | 18 |
10.1002_adsc.202200550 | C=C(c1ccc(C(F)(F)F)cc1)c1ccccc1C(O)c1ccccc1 | 7 | 7 | [0.11736789 0.39707033 0.33719105 0.49531254] | [0.35182752 0.40000002 0.88094957 0.51875004] | 1H NMR | 300 MHz | CDCl3 | 7.60 (dd, J = 7.7, 1.4 Hz, 1H), 7.51 (s, 1H), 7.49 (s, 1H), 7.42 (td, J = 7.5, 1.5 Hz, 1H), 7.38-7.31 (m, 3H), 7.23-7.12 (m, 6H), 5.89 (d, J = 0.8 Hz, 1H), 5.78 (d, J = 2.8 Hz, 1H), 5.28 (d, J = 0.8 Hz, 1H), 1.97 (d, J = 3.5 Hz, 1H) | null | [('dd', ['7.7Hz', '1.4Hz'], '1H', 7.6, 7.6), ('s', [], '1H', 7.51, 7.51), ('s', [], '1H', 7.49, 7.49), ('td', ['7.5Hz', '1.5Hz'], '1H', 7.42, 7.42), ('m', [], '3H', 7.38, 7.31), ('m', [], '6H', 7.23, 7.12), ('d', ['0.8Hz'], '1H', 5.89, 5.89), ('d', ['2.8Hz'], '1H', 5.78, 5.78), ('d', ['0.8Hz'], '1H', 5.28, 5.28), ('d',... | 17 | 12 | 17 |
10.1002_adsc.202200550 | C=C(c1ccc(C(F)(F)F)cc1)c1ccccc1C(O)c1ccccc1 | 7 | 7 | [0.11736789 0.39707033 0.33719105 0.49531254] | [0.35182752 0.40000002 0.88094957 0.51875004] | 13C NMR | 75 MHz | CDCl3 | 147.2 (C), 143.4 (C), 143.4 (C), 141.6 (C), 139.7 (2 C), 130.5 (CH), 128.6 (CH), 128.4 (2 CH), 127.9 (CH), 127.5 (CH), 127.5 (CH), 127.0 (2 CH), 126.8 (2 CH), 126.1 (CF3), 125.6 (CH), 125.5 (CH), 118.3 (CH2), 72.8 (CH) | null | [(147.2, None, None), (143.4, None, None), (143.4, None, None), (141.6, None, None), (139.7, None, None), (130.5, None, None), (128.6, None, None), (128.4, None, None), (127.9, None, None), (127.5, None, None), (127.5, None, None), (127.0, None, None), (126.8, None, None), (126.1, None, None), (125.6, None, None), (125... | 22 | 18 | 18 |
10.1002_adsc.202200550 | C=C(c1ccc(C(F)(F)F)cc1)c1ccccc1C(O)c1ccccc1 | 7 | 7 | [0.11736789 0.39707033 0.33719105 0.49531254] | [0.35182752 0.40000002 0.88094957 0.51875004] | 19F NMR | 200 MHz | CDCl3 | -62.60 | null | [(-62.6, None, None)] | 3 | 1 | 1 |
10.1002_adsc.202200550 | C=C(c1ccc2c(c1)CCC2)c1ccccc1C(O)c1ccccc1 | 7 | 7 | [0.0905804 0.65937504 0.33636259 0.76250003] | [0.35182752 0.66171881 0.88094957 0.79765628] | 1H NMR | 300 MHz | CDCl3 | 7.50 (dd, J = 7.6, 1.5 Hz, 1H), 7.40-7.33 (m, 2H), 7.31-7.23 (m, 6H), 7.18 (d, J = 7.2 Hz, 2H), 7.11 (d, J = 7.9 Hz, 1H), 5.90 (s, 1H), 5.81 (d, J = 1.3 Hz, 1H), 5.15 (d, J = 1.3 Hz, 1H), 2.90 (dt, J = 13.9, 7.5 Hz, 4H), 2.10 (p, J = 7.5 Hz, 2H), 2.02 (s, 1H) | null | [('dd', ['7.6Hz', '1.5Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 7.4, 7.33), ('m', [], '6H', 7.31, 7.23), ('d', ['7.2Hz'], '2H', 7.18, 7.18), ('d', ['7.9Hz'], '1H', 7.11, 7.11), ('s', [], '1H', 5.9, 5.9), ('d', ['1.3Hz'], '1H', 5.81, 5.81), ('d', ['1.3Hz'], '1H', 5.15, 5.15), ('dt', ['13.9Hz', '7.5Hz'], '4H', 2.9, 2.9), ('... | 22 | 16 | 22 |
10.1002_adsc.202200550 | C=C(c1ccc2c(c1)CCC2)c1ccccc1C(O)c1ccccc1 | 7 | 7 | [0.0905804 0.65937504 0.33636259 0.76250003] | [0.35182752 0.66171881 0.88094957 0.79765628] | 13C NMR | 75 MHz | CDCl3 | 148.7 (C), 144.8 (C), 144.5 (C), 143.7 (C), 142.0 (C), 141.2 (C), 139.0 (C), 130.4 (CH), 128.2 (3 CH), 127.6 (CH), 127.6 (CH), 127.1 (CH), 126.6 (2 CH), 124.9 (CH), 124.5 (CH), 122.6 (CH), 115.3 (CH2), 72.4 (CH), 32.9 (CH2), 32.7 (CH2), 25.6 (CH2) | null | [(148.7, None, None), (144.8, None, None), (144.5, None, None), (143.7, None, None), (142.0, None, None), (141.2, None, None), (139.0, None, None), (130.4, None, None), (128.2, None, None), (127.6, None, None), (127.6, None, None), (127.1, None, None), (126.6, None, None), (124.9, None, None), (124.5, None, None), (122... | 24 | 22 | 21 |
10.1002_adsc.202200550 | C=C(c1ccc2c(c1)OCCO2)c1ccccc1C(O)c1ccccc1 | 8 | 8 | [0.11626326 0.10292969 0.36342623 0.20585939] | [0.37778655 0.1044922 0.88150191 0.24023439] | 1H NMR | 300 MHz | CDCl3 | 7.47 (dd, J = 7.6, 1.5 Hz, 1H), 7.39-7.28 (m, 2H), 7.28-7.19 (m, 6H), 6.83-6.81 (m, 1H), 6.77 (d, J = 1.0 Hz, 2H), 5.85 (s, 1H), 5.70 (d, J = 1.2 Hz, 1H), 5.06 (d, J = 1.2 Hz, 1H), 4.29-4.18 (m, 4H), 1.91 (br. s, 1H) | null | [('dd', ['7.6Hz', '1.5Hz'], '1H', 7.47, 7.47), ('m', [], '2H', 7.39, 7.28), ('m', [], '6H', 7.28, 7.19), ('m', [], '1H', 6.83, 6.81), ('d', ['1.0Hz'], '2H', 6.77, 6.77), ('s', [], '1H', 5.85, 5.85), ('d', ['1.2Hz'], '1H', 5.7, 5.7), ('d', ['1.2Hz'], '1H', 5.06, 5.06), ('m', [], '4H', 4.29, 4.18), ('brs', [], '1H', 1.91... | 20 | 15 | 20 |
10.1002_adsc.202200550 | C=C(c1ccc2c(c1)OCCO2)c1ccccc1C(O)c1ccccc1 | 8 | 8 | [0.11626326 0.10292969 0.36342623 0.20585939] | [0.37778655 0.1044922 0.88150191 0.24023439] | 13C NMR | 75 MHz | CDCl3 | 147.6 (C), 143.7 (2 C), 143.5 (C), 142.0 (C), 140.8 (C), 134.5 (C), 130.4 (CH), 128.3 (CH), 128.2 (2 CH), 127.7 (CH), 127.5 (CH), 127.2 (CH), 126.7 (2 CH), 120.0 (CH), 117.3 (CH), 115.6 (CH), 114.8 (CH2), 72.5 (CH), 64.6 (CH2), 64.5 (CH2) | null | [(147.6, None, None), (143.7, None, None), (143.5, None, None), (142.0, None, None), (140.8, None, None), (134.5, None, None), (130.4, None, None), (128.3, None, None), (128.2, None, None), (127.7, None, None), (127.5, None, None), (127.2, None, None), (126.7, None, None), (120.0, None, None), (117.3, None, None), (115... | 23 | 21 | 20 |
10.1002_adsc.202200550 | O(c1ccc(C(O)c2ccccc2C(=C)c2ccccc2)cc1)C | 8 | 8 | [0.11819637 0.36738282 0.34299042 0.46562503] | [0.3567984 0.3589844 0.88039733 0.50429689] | 1H NMR | 300 MHz | CD3COCD3 | 7.67 (dd, J = 7.8, 1.4 Hz, 1H), 7.38 (td, J = 7.6, 1.5 Hz, 1H), 7.33-7.25 (m, 6H), 7.17-7.08 (m, 3H), 6.79-6.72 (m, 2H), 5.82 (d, J = 1.3 Hz, 1H), 5.74 (d, J = 4.0 Hz, 1H), 5.06 (d, J = 1.3 Hz, 1H), 4.43 (d, J = 4.0 Hz, 1H), 3.72 (s, 3H) | null | [('dd', ['7.8Hz', '1.4Hz'], '1H', 7.67, 7.67), ('td', ['7.6Hz', '1.5Hz'], '1H', 7.38, 7.38), ('m', [], '6H', 7.33, 7.25), ('m', [], '3H', 7.17, 7.08), ('m', [], '2H', 6.79, 6.72), ('d', ['1.3Hz'], '1H', 5.82, 5.82), ('d', ['4.0Hz'], '1H', 5.74, 5.74), ('d', ['1.3Hz'], '1H', 5.06, 5.06), ('d', ['4.0Hz'], '1H', 4.43, 4.4... | 20 | 13 | 20 |
10.1002_adsc.202200550 | O(c1ccc(C(O)c2ccccc2C(=C)c2ccccc2)cc1)C | 8 | 8 | [0.11819637 0.36738282 0.34299042 0.46562503] | [0.3567984 0.3589844 0.88039733 0.50429689] | 13C NMR | 75 MHz | CD3COCD3 | 159.5 (C), 149.3 (C), 144.2 (C), 141.5 (C), 141.0 (C), 138.2 (C), 130.8 (CH), 129.2 (2 CH), 128.8 (2 CH), 128.6 (CH), 128.6 (CH), 128.1 (CH), 127.7 (CH), 127.4 (2 CH), 116.3 (CH2), 114.0 (2 CH), 72.0 (CH), 55.4 (CH3) | null | [(159.5, None, None), (149.3, None, None), (144.2, None, None), (141.5, None, None), (141.0, None, None), (138.2, None, None), (130.8, None, None), (129.2, None, None), (128.8, None, None), (128.6, None, None), (128.6, None, None), (128.1, None, None), (127.7, None, None), (127.4, None, None), (116.3, None, None), (114... | 22 | 18 | 18 |
10.1002_adsc.202200550 | O(c1cccc(C(O)c2ccccc2C(=C)c2ccccc2)c1)C | 8 | 8 | [0.11626326 0.63828131 0.30957508 0.75859378] | [0.32393538 0.64140628 0.88039733 0.76796876] | 1H NMR | 300 MHz | CDCl3 | 7.47 (dd, J = 7.5, 1.6 Hz, 1H), 7.37-7.14 (m, 10H), 6.88 (t, J = 7.5 Hz, 1H), 6.77 (d, J = 8.1 Hz, 1H), 6.09 (s, 1H), 5.76 (d, J = 1.3 Hz, 1H), 5.14 (d, J = 1.3 Hz, 1H), 3.65 (s, 3H), 2.54 (s, 1H) | null | [('dd', ['7.5Hz', '1.6Hz'], '1H', 7.47, 7.47), ('m', [], '10H', 7.37, 7.14), ('t', ['7.5Hz'], '1H', 6.88, 6.88), ('d', ['8.1Hz'], '1H', 6.77, 6.77), ('s', [], '1H', 6.09, 6.09), ('d', ['1.3Hz'], '1H', 5.76, 5.76), ('d', ['1.3Hz'], '1H', 5.14, 5.14), ('s', [], '3H', 3.65, 3.65), ('s', [], '1H', 2.54, 2.54)] | 20 | 15 | 20 |
10.1002_adsc.202200550 | O(c1cccc(C(O)c2ccccc2C(=C)c2ccccc2)c1)C | 8 | 8 | [0.11626326 0.63828131 0.30957508 0.75859378] | [0.32393538 0.64140628 0.88039733 0.76796876] | 13C NMR | 75 MHz | CDCl3 | 156.7 (C), 148.3 (C), 141.0 (C), 140.9 (2 C), 131.9 (C), 130.3 (CH), 128.5 (CH), 128.3 (2 CH), 127.9 (2 CH), 127.8 (CH), 127.6 (CH), 127.4 (CH), 126.9 (2 CH), 120.5 (CH), 115.9 (CH2), 110.5 (CH), 68.4 (CH), 55.2 (CH3) | null | [(156.7, None, None), (148.3, None, None), (141.0, None, None), (140.9, None, None), (131.9, None, None), (130.3, None, None), (128.5, None, None), (128.3, None, None), (127.9, None, None), (127.8, None, None), (127.6, None, None), (127.4, None, None), (126.9, None, None), (120.5, None, None), (115.9, None, None), (110... | 22 | 20 | 18 |
10.1002_adsc.202200550 | O(c1ccccc1C(O)c1ccccc1C(=C)c1ccccc1)C | 9 | 9 | [0.11653942 0.11347657 0.3308394 0.22578126] | [0.34575201 0.11523438 0.88039733 0.26015626] | 1H NMR | 300 MHz | CDCl3 | 7.53-7.43 (m, 1H), 7.40-7.06 (m, 9H), 6.85-6.66 (m, 3H), 5.84 (d, J = 1.2 Hz, 1H), 5.81 (s, 1H), 5.21 (d, J = 1.1 Hz, 1H), 3.73 (s, 3H), 1.95 (d, J = 2.9 Hz, 1H) | null | [('m', [], '1H', 7.53, 7.43), ('m', [], '9H', 7.4, 7.06), ('m', [], '3H', 6.85, 6.66), ('d', ['1.2Hz'], '1H', 5.84, 5.84), ('s', [], '1H', 5.81, 5.81), ('d', ['1.1Hz'], '1H', 5.21, 5.21), ('s', [], '3H', 3.73, 3.73), ('d', ['2.9Hz'], '1H', 1.95, 1.95)] | 20 | 15 | 20 |
10.1002_adsc.202200550 | O(c1ccccc1C(O)c1ccccc1C(=C)c1ccccc1)C | 9 | 9 | [0.11653942 0.11347657 0.3308394 0.22578126] | [0.34575201 0.11523438 0.88039733 0.26015626] | 13C NMR | 75 MHz | CDCl3 | 159.6 (C), 148.4 (C), 145.4 (C), 141.9 (C), 140.8 (C), 140.7 (C), 130.5 (CH), 129.3 (CH), 128.7 (2 CH), 128.4 (CH), 128.2 (CH), 127.8 (CH), 127.6 (CH), 126.7 (2 CH), 119.0 (CH), 116.2 (CH2), 112.8 (CH), 112.2 (CH), 72.4 (CH), 55.3 (OCH3) | null | [(159.6, None, None), (148.4, None, None), (145.4, None, None), (141.9, None, None), (140.8, None, None), (140.7, None, None), (130.5, None, None), (129.3, None, None), (128.7, None, None), (128.4, None, None), (128.2, None, None), (127.8, None, None), (127.6, None, None), (126.7, None, None), (119.0, None, None), (116... | 22 | 20 | 20 |
10.1002_adsc.202200550 | C=C(c1ccccc1)c1ccccc1C(O)c1c(C)cc(C)cc1C | 9 | 9 | [0.11736789 0.37617188 0.34050499 0.4792969 ] | [0.35320832 0.37832033 0.88150191 0.52343754] | 1H NMR | 300 MHz | CDCl3 | 7.28-7.12 (m, 9H), 6.68 (s, 2H), 5.92 (s, 1H), 5.70 (d, J = 1.3 Hz, 1H), 5.25 (d, J = 1.3 Hz, 1H), 2.18 (s, 3H), 1.97 (s, 6H) | null | [('m', [], '9H', 7.28, 7.12), ('s', [], '2H', 6.68, 6.68), ('s', [], '1H', 5.92, 5.92), ('d', ['1.3Hz'], '1H', 5.7, 5.7), ('d', ['1.3Hz'], '1H', 5.25, 5.25), ('s', [], '3H', 2.18, 2.18), ('s', [], '6H', 1.97, 1.97)] | 24 | 13 | 23 |
10.1002_adsc.202200550 | C=C(c1ccccc1)c1ccccc1C(O)c1c(C)cc(C)cc1C | 9 | 9 | [0.11736789 0.37617188 0.34050499 0.4792969 ] | [0.35320832 0.37832033 0.88150191 0.52343754] | 13C NMR | 75 MHz | CDCl3 | 149.7 (C), 141.0 (C), 140.3 (C), 140.1 (C), 137.2 (2 C), 136.9 (C), 134.9 (C), 131.3 (CH), 129.9 (2 CH), 128.5 (2 CH), 128.0 (CH), 127.8 (CH), 127.5 (CH), 127.5 (CH), 126.6 (2 CH), 115.5 (CH2), 70.8 (CH), 21.2 (2 CH3), 20.9 (CH3) | null | [(149.7, None, None), (141.0, None, None), (140.3, None, None), (140.1, None, None), (137.2, None, None), (136.9, None, None), (134.9, None, None), (131.3, None, None), (129.9, None, None), (128.5, None, None), (128.0, None, None), (127.8, None, None), (127.5, None, None), (127.5, None, None), (126.6, None, None), (115... | 24 | 19 | 19 |
10.1002_adsc.202200550 | C=C(c1ccccc1)c1ccccc1C(O)c1cccc(C#N)c1 | 9 | 9 | [0.11764406 0.62109375 0.34961824 0.76640628] | [0.36563551 0.62265631 0.88039733 0.78671881] | 1H NMR | 300 MHz | CDCl3 | 7.40-7.12 (m, 13H), 5.75 (d, J = 1.1 Hz, 1H), 5.71 (d, J = 3.6 Hz, 1H), 5.13 (d, J = 1.1 Hz, 1H), 1.97 (d, J = 3.6 Hz, 1H) | null | [('m', [], '13H', 7.4, 7.12), ('d', ['1.1Hz'], '1H', 5.75, 5.75), ('d', ['3.6Hz'], '1H', 5.71, 5.71), ('d', ['1.1Hz'], '1H', 5.13, 5.13), ('d', ['3.6Hz'], '1H', 1.97, 1.97)] | 17 | 14 | 17 |
10.1002_adsc.202200550 | C=C(c1ccccc1)c1ccccc1C(O)c1cccc(C#N)c1 | 9 | 9 | [0.11764406 0.62109375 0.34961824 0.76640628] | [0.36563551 0.62265631 0.88039733 0.78671881] | 13C NMR | 75 MHz | CDCl3 | 148.3 (C), 145.1 (C), 140.9 (C), 140.8 (C), 140.6 (C), 131.0 (CH), 130.8 (CH), 130.8 (CH), 130.3 (CH), 129.0 (CH), 128.8 (2 CH), 128.7 (CH), 128.5 (CH), 128.3 (CH), 127.5 (CH), 126.6 (2 CH), 119.0 (CN), 116.44 (CH2), 112.3 (C), 71.6 (CH) | null | [(148.3, None, None), (145.1, None, None), (140.9, None, None), (140.8, None, None), (140.6, None, None), (131.0, None, None), (130.8, None, None), (130.8, None, None), (130.3, None, None), (129.0, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (128.3, None, None), (127.5, None, None), (126... | 22 | 20 | 20 |
10.1002_adsc.202200550 | C=C(c1ccccc1)c1cc(C)ccc1C(O)c1ccccc1 | 10 | 10 | [0.11653942 0.11328126 0.33028706 0.22226563] | [0.3424381 0.11542969 0.88150191 0.25058596] | 1H NMR | 300 MHz | CDCl3 | 7.39-7.15 (m, 12H), 7.06 (s, 1H), 5.81 (s, 1H), 5.81 (m, 1H), 5.19 (d, J = 1.2 Hz, 1H), 2.36 (s, 3H), 1.88 (s, 1H) | null | [('m', [], '12H', 7.39, 7.15), ('s', [], '1H', 7.06, 7.06), ('s', [], '1H', 5.81, 5.81), ('m', [], '1H', 5.81, 5.81), ('d', ['1.2Hz'], '1H', 5.19, 5.19), ('s', [], '3H', 2.36, 2.36), ('s', [], '1H', 1.88, 1.88)] | 20 | 13 | 20 |
10.1002_adsc.202200550 | C=C(c1ccccc1)c1cc(C)ccc1C(O)c1ccccc1 | 10 | 10 | [0.11653942 0.11328126 0.33028706 0.22226563] | [0.3424381 0.11542969 0.88150191 0.25058596] | 13C NMR | 75 MHz | CDCl3 | 148.4 (C), 147.4 (C), 142.8 (C), 140.5 (C), 139.0 (C), 137.3 (C), 130.9 (CH), 129.0 (CH), 128.5 (2 CH), 128.1 (2 CH), 128.0 (CH), 127.5 (CH), 127.0 (CH), 126.6 (2 CH), 126.4 (2 CH), 115.9 (CH2), 72.2 (CH), 21.0 (CH3) | null | [(148.4, None, None), (147.4, None, None), (142.8, None, None), (140.5, None, None), (139.0, None, None), (137.3, None, None), (130.9, None, None), (129.0, None, None), (128.5, None, None), (128.1, None, None), (128.0, None, None), (127.5, None, None), (127.0, None, None), (126.6, None, None), (126.4, None, None), (115... | 22 | 18 | 18 |
10.1002_adsc.202200550 | C=C(c1ccccc1)c1cc(OC)c(OC)cc1C(O)c1ccccc1 | 10 | 10 | [0.09417048 0.35019533 0.2916247 0.47500001] | [0.30791814 0.34140627 0.88039733 0.48671876] | 1H NMR | 300 MHz | CDCl3 | 7.35-7.18 (m, 10H), 6.96 (s, 1H), 6.73 (s, 1H), 5.82 (d, J = 1.1 Hz, 1H), 5.79 (s, 1H), 5.20 (d, J = 1.1 Hz, 1H), 3.86 (s, 3H), 3.83 (s, 3H), 1.93 (s, 1H) | null | [('m', [], '10H', 7.35, 7.18), ('s', [], '1H', 6.96, 6.96), ('s', [], '1H', 6.73, 6.73), ('d', ['1.1Hz'], '1H', 5.82, 5.82), ('s', [], '1H', 5.79, 5.79), ('d', ['1.1Hz'], '1H', 5.2, 5.2), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.83, 3.83), ('s', [], '1H', 1.93, 1.93)] | 22 | 13 | 22 |
10.1002_adsc.202200550 | C=C(c1ccccc1)c1cc2c(cc1C(O)c1ccccc1)OCO2 | 10 | 10 | [0.11736789 0.58203129 0.33663874 0.71953128] | [0.35293218 0.58515629 0.87984499 0.73125003] | 1H NMR | 300 MHz | CDCl3 | 7.37-7.18 (m, 10H), 6.89 (s, 1H), 6.72 (s, 1H), 5.97 (d, J = 1.3 Hz, 1H), 5.94 (d, J = 1.3 Hz, 1H), 5.82 (s, 1H), 5.79 (d, J = 3.3 Hz, 1H), 5.21 (s, 1H), 1.88 (d, J = 3.3 Hz, 1H) | null | [('m', [], '10H', 7.37, 7.18), ('s', [], '1H', 6.89, 6.89), ('s', [], '1H', 6.72, 6.72), ('d', ['1.3Hz'], '1H', 5.97, 5.97), ('d', ['1.3Hz'], '1H', 5.94, 5.94), ('s', [], '1H', 5.82, 5.82), ('d', ['3.3Hz'], '1H', 5.79, 5.79), ('s', [], '1H', 5.21, 5.21), ('d', ['3.3Hz'], '1H', 1.88, 1.88)] | 18 | 12 | 18 |
10.1002_adsc.202200550 | C=C(c1ccccc1)c1cc2c(cc1C(O)c1ccccc1)OCO2 | 10 | 10 | [0.11736789 0.58203129 0.33663874 0.71953128] | [0.35293218 0.58515629 0.87984499 0.73125003] | 13C NMR | 75 MHz | CDCl3 | 148.0 (C), 147.7 (C), 147.0 (C), 143.7 (C), 140.9 (C), 135.9 (C), 134.5 (C), 128.7 (2 CH), 128.3 (2 CH), 128.2 (CH), 127.2 (CH), 126.7 (2 CH), 126.3 (2 CH), 116.4 (CH2), 110.3 (CH), 107.9 (CH), 101.3 (CH2), 72.1 (CH) | null | [(148.0, None, None), (147.7, None, None), (147.0, None, None), (143.7, None, None), (140.9, None, None), (135.9, None, None), (134.5, None, None), (128.7, None, None), (128.3, None, None), (128.2, None, None), (127.2, None, None), (126.7, None, None), (126.3, None, None), (116.4, None, None), (110.3, None, None), (107... | 22 | 18 | 18 |
10.1002_adsc.202200550 | C1=C(c2ccccc2)c2ccccc2C1c1ccccc1 | 11 | 11 | [0.11653942 0.53710941 0.28389222 0.64570317] | [0.30211877 0.53906254 0.88094957 0.67500004] | 1H NMR | 300 MHz | CDCl3 | 7.69 (d, J = 7.0 Hz, 2H), 7.63 (d, J = 8.3 Hz, 1H), 7.54-7.41 (m, 3H), 7.37-7.19 (m, 8H), 6.67 (d, J = 2.2 Hz, 1H), 4.74 (d, J = 2.2 Hz, 1H) | null | [('d', ['7.0Hz'], '2H', 7.69, 7.69), ('d', ['8.3Hz'], '1H', 7.63, 7.63), ('m', [], '3H', 7.54, 7.41), ('m', [], '8H', 7.37, 7.19), ('d', ['2.2Hz'], '1H', 6.67, 6.67), ('d', ['2.2Hz'], '1H', 4.74, 4.74)] | 16 | 12 | 16 |
10.1002_adsc.202200550 | C1=C(c2ccccc2)c2ccccc2C1c1ccccc1 | 11 | 11 | [0.11653942 0.53710941 0.28389222 0.64570317] | [0.30211877 0.53906254 0.88094957 0.67500004] | 13C NMR | 75 MHz | CDCl3 | 149.4 (C), 144.8 (C), 143.3 (C), 139.7 (C), 136.4 (CH), 135.8 (C), 128.9 (2 CH), 128.8 (2 CH), 128.1 (2 CH), 128.0 (CH), 127.9 (2 CH), 127.0 (CH), 126.8 (CH), 125.8 (CH), 124.5 (CH), 120.7 (CH), 55.6 (CH) | null | [(149.4, None, None), (144.8, None, None), (143.3, None, None), (139.7, None, None), (136.4, None, None), (135.8, None, None), (128.9, None, None), (128.8, None, None), (128.1, None, None), (128.0, None, None), (127.9, None, None), (127.0, None, None), (126.8, None, None), (125.8, None, None), (124.5, None, None), (120... | 21 | 17 | 17 |
10.1002_adsc.202200550 | Cc1ccc(C2=CC(c3ccccc3)c3ccccc32)cc1 | 12 | 12 | [0.11294934 0.11054688 0.28527302 0.23281251] | [0.30211877 0.11523438 0.88094957 0.26875001] | 1H NMR | 300 MHz | CDCl3 | 7.65 (d, J = 7.2 Hz, 1H), 7.61 (d, J = 8.1 Hz, 2H), 7.44-7.15 (m, 10H), 6.66 (d, J = 2.2 Hz, 1H), 4.75 (d, J = 2.2 Hz, 1H), 2.47 (s, 3H) | null | [('d', ['7.2Hz'], '1H', 7.65, 7.65), ('d', ['8.1Hz'], '2H', 7.61, 7.61), ('m', [], '10H', 7.44, 7.15), ('d', ['2.2Hz'], '1H', 6.66, 6.66), ('d', ['2.2Hz'], '1H', 4.75, 4.75), ('s', [], '3H', 2.47, 2.47)] | 18 | 12 | 18 |
10.1002_adsc.202200550 | Cc1ccc(C2=CC(c3ccccc3)c3ccccc32)cc1 | 12 | 12 | [0.11294934 0.11054688 0.28527302 0.23281251] | [0.30211877 0.11523438 0.88094957 0.26875001] | 13C NMR | 75 MHz | CDCl3 | 149.4 (C), 144.7 (C), 143.5 (C), 139.9 (C), 137.8 (C), 135.9 (CH), 132.9 (C), 129.5 (2 CH), 128.8 (2 CH), 128.1 (2 CH), 127.8 (2 CH), 127.0 (CH), 126.8 (CH), 125.7 (CH), 124.4 (CH), 120.7 (CH), 55.5 (CH), 21.4 (CH3) | null | [(149.4, None, None), (144.7, None, None), (143.5, None, None), (139.9, None, None), (137.8, None, None), (135.9, None, None), (132.9, None, None), (129.5, None, None), (128.8, None, None), (128.1, None, None), (127.8, None, None), (127.0, None, None), (126.8, None, None), (125.7, None, None), (124.4, None, None), (120... | 22 | 18 | 18 |
10.1002_adsc.202200550 | O(c1cccc(C2=CC(c3ccccc3)c3ccccc32)c1)C | 12 | 12 | [0.11819637 0.56640629 0.33194403 0.67265628] | [0.3465805 0.56796877 0.88150191 0.70312507] | 1H NMR | 300 MHz | CDCl3 | 7.67-7.57 (m, 1H), 7.45-7.12 (m, 11H), 6.96 (dd, J = 8.2, 2.6 Hz, 1H), 6.65 (d, J = 2.2 Hz, 1H), 4.71 (d, J = 2.2 Hz, 1H), 3.88 (s, 3H) | null | [('m', [], '1H', 7.67, 7.57), ('m', [], '11H', 7.45, 7.12), ('dd', ['8.2Hz', '2.6Hz'], '1H', 6.96, 6.96), ('d', ['2.2Hz'], '1H', 6.65, 6.65), ('d', ['2.2Hz'], '1H', 4.71, 4.71), ('s', [], '3H', 3.88, 3.88)] | 18 | 14 | 18 |
10.1002_adsc.202200550 | O(c1cccc(C2=CC(c3ccccc3)c3ccccc32)c1)C | 12 | 12 | [0.11819637 0.56640629 0.33194403 0.67265628] | [0.3465805 0.56796877 0.88150191 0.70312507] | 13C NMR | 75 MHz | CDCl3 | 160.0 (C), 149.4 (C), 144.7 (C), 143.3 (C), 139.7 (C), 137.2 (C), 136.6 (CH), 129.8 (CH), 128.9 (2 CH), 128.1 (2 CH), 127.0 (CH), 126.9 (CH), 125.8 (CH), 124.5 (CH), 120.8 (CH), 120.4 (CH), 113.6 (CH), 113.5 (CH), 55.6 (OCH3), 55.5 (CH) | null | [(160.0, None, None), (149.4, None, None), (144.7, None, None), (143.3, None, None), (139.7, None, None), (137.2, None, None), (136.6, None, None), (129.8, None, None), (128.9, None, None), (128.1, None, None), (127.0, None, None), (126.9, None, None), (125.8, None, None), (124.5, None, None), (120.8, None, None), (120... | 22 | 20 | 20 |
10.1002_adsc.202200550 | O(c1cc(OC)cc(C2=CC(c3ccccc3)c3ccccc32)c1)C | 13 | 13 | [0.11819637 0.08496095 0.32752546 0.20820313] | [0.3410573 0.08691407 0.88039733 0.24023439] | 1H NMR | 300 MHz | CDCl3 | 7.63 (d, J = 8.6 Hz, 1H), 7.37-7.13 (m, 8H), 6.82 (d, J = 2.2 Hz, 2H), 6.65 (d, J = 2.2 Hz, 1H), 6.53 (t, J = 2.2 Hz, 1H), 4.71 (d, J = 2.2 Hz, 1H), 3.86 (s, 6H) | null | [('d', ['8.6Hz'], '1H', 7.63, 7.63), ('m', [], '8H', 7.37, 7.13), ('d', ['2.2Hz'], '2H', 6.82, 6.82), ('d', ['2.2Hz'], '1H', 6.65, 6.65), ('t', ['2.2Hz'], '1H', 6.53, 6.53), ('d', ['2.2Hz'], '1H', 4.71, 4.71), ('s', [], '6H', 3.86, 3.86)] | 20 | 12 | 20 |
10.1002_adsc.202200550 | O(c1c(OC)cc(C2=CC(c3ccccc3)c3ccccc32)cc1OC)C | 13 | 13 | [0.09306584 0.328125 0.32034532 0.46093754] | [0.11543478 0.49843751 0.87929265 0.52968751] | 1H NMR | 300 MHz | CDCl3 | 7.58 (d, J = 7.5 Hz, 1H), 7.34-7.10 (m, 8H), 6.83 (s, 2H), 6.58 (d, J = 2.2 Hz, 1H), 4.72-4.66 (m, 1H), 3.88 (s, 9H) | null | [('d', ['7.5Hz'], '1H', 7.58, 7.58), ('m', [], '8H', 7.34, 7.1), ('s', [], '2H', 6.83, 6.83), ('d', ['2.2Hz'], '1H', 6.58, 6.58), ('m', [], '1H', 4.72, 4.66), ('s', [], '9H', 3.88, 3.88)] | 22 | 12 | 22 |
10.1002_adsc.202200550 | Clc1ccc(C2=CC(c3ccccc3)c3ccccc32)cc1 | 13 | 13 | [0.11819637 0.54765628 0.29714789 0.67421876] | [0.31316516 0.55078129 0.88205425 0.73046882] | 1H NMR | 300 MHz | CDCl3 | 7.56 (d, J = 8.6 Hz, 2H), 7.50 (d, J = 8.3 Hz, 1H), 7.41 (d, J = 8.6 Hz, 2H), 7.32-7.17 (m, 6H), 7.13 (dd, J = 7.9, 1.6 Hz, 2H), 6.60 (d, J = 2.2 Hz, 1H), 4.67 (d, J = 2.2 Hz, 1H) | null | [('d', ['8.6Hz'], '2H', 7.56, 7.56), ('d', ['8.3Hz'], '1H', 7.5, 7.5), ('d', ['8.6Hz'], '2H', 7.41, 7.41), ('m', [], '6H', 7.32, 7.17), ('dd', ['7.9Hz', '1.6Hz'], '2H', 7.13, 7.13), ('d', ['2.2Hz'], '1H', 6.6, 6.6), ('d', ['2.2Hz'], '1H', 4.67, 4.67)] | 15 | 11 | 15 |
10.1002_adsc.202200550 | Clc1cccc(C2=CC(c3ccccc3)c3ccccc32)c1 | 13 | 13 | [0.11626326 0.76250003 0.31233668 0.86718757] | [0.32697315 0.76953132 0.88150191 0.91171881] | 1H NMR | 300 MHz | CDCl3 | 7.54 (t, J = 1.7 Hz, 1H), 7.51-7.39 (m, 2H), 7.35-6.99 (m, 10H), 6.54 (d, J = 2.2 Hz, 1H), 4.60 (d, J = 2.2 Hz, 1H) | null | [('t', ['1.7Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 7.51, 7.39), ('m', [], '10H', 7.35, 6.99), ('d', ['2.2Hz'], '1H', 6.54, 6.54), ('d', ['2.2Hz'], '1H', 4.6, 4.6)] | 15 | 13 | 15 |
10.1002_adsc.202200550 | Clc1cccc(C2=CC(c3ccccc3)c3ccccc32)c1 | 13 | 13 | [0.11626326 0.76250003 0.31233668 0.86718757] | [0.32697315 0.76953132 0.88150191 0.91171881] | 13C NMR | 75 MHz | CDCl3 | 149.2 139.3 (C), 137.6 (C), 137.3 (CH), 134.7 (C), 130.0 (CH), 128.9 (2 CH), 128.0 (3CH), 128.0 (CH), 127.1 (CH), 127.0 (CH), 126.0 (CH), 124.6 (2 CH), 120.5 (CH), 55.6 (CH) | null | [(149.2, None, None), (139.3, None, None), (137.6, None, None), (137.3, None, None), (134.7, None, None), (130.0, None, None), (128.9, None, None), (128.0, None, None), (128.0, None, None), (127.1, None, None), (127.0, None, None), (126.0, None, None), (124.6, None, None), (120.5, None, None), (55.6, None, None)] | 21 | 19 | 15 |
10.1002_adsc.202200550 | C(c1ccc(C2=CC(c3ccccc3)c3ccccc32)cc1)(F)(F)F | 14 | 14 | [0.10991158 0.40468751 0.29466246 0.52812503] | [0.31206053 0.41171877 0.88205425 0.56484376] | 1H NMR | 300 MHz | CDCl3 | 7.82-7.67 (m, 4H), 7.55 (d, J = 8.3 Hz, 1H), 7.39-7.22 (m, 6H), 7.18 (dd, J = 7.9, 1.6 Hz, 2H), 6.71 (d, J = 2.2 Hz, 1H), 4.75 (d, J = 2.2 Hz, 1H) | null | [('m', [], '4H', 7.82, 7.67), ('d', ['8.3Hz'], '1H', 7.55, 7.55), ('m', [], '6H', 7.39, 7.22), ('dd', ['7.9Hz', '1.6Hz'], '2H', 7.18, 7.18), ('d', ['2.2Hz'], '1H', 6.71, 6.71), ('d', ['2.2Hz'], '1H', 4.75, 4.75)] | 15 | 11 | 15 |
10.1002_adsc.202200550 | C(c1ccc(C2=CC(c3ccccc3)c3ccccc32)cc1)(F)(F)F | 14 | 14 | [0.10991158 0.40468751 0.29466246 0.52812503] | [0.31206053 0.41171877 0.88205425 0.56484376] | 13C NMR | 75 MHz | CDCl3 | 149.2 (C), 143.7 (C), 142.7 (C), 139.4 (C), 139.2 (C), 138.0 (CH), 129.0 (2 CH), 128.2 (2 CH), 128.1 (2 CH), 127.2 (CH), 127.0 (CH), 126.5 (C), 126.1 (CH), 125.7 (CH), 125.7 (CH), 124.7 (CH), 120.5 (CH), 112.3 (C), 55.8 (CH) | null | [(149.2, None, None), (143.7, None, None), (142.7, None, None), (139.4, None, None), (139.2, None, None), (138.0, None, None), (129.0, None, None), (128.2, None, None), (128.1, None, None), (127.2, None, None), (127.0, None, None), (126.5, None, None), (126.1, None, None), (125.7, None, None), (125.7, None, None), (124... | 22 | 18 | 19 |
10.1002_adsc.202200550 | C(c1ccc(C2=CC(c3ccccc3)c3ccccc32)cc1)(F)(F)F | 14 | 14 | [0.10991158 0.40468751 0.29466246 0.52812503] | [0.31206053 0.41171877 0.88205425 0.56484376] | 19F NMR | 200 MHz | CDCl3 | -62.51 | null | [(-62.51, None, None)] | 3 | 1 | 1 |
10.1002_adsc.202200550 | C1=C(c2ccc3c(c2)CCC3)c2ccccc2C1c1ccccc1 | 14 | 14 | [0.1187487 0.65390631 0.32421155 0.77578126] | [0.33912419 0.65546879 0.88260659 0.80859382] | 1H NMR | 300 MHz | CDCl3 | 7.62 (d, J = 7.2 Hz, 1H), 7.54 (s, 1H), 7.46 (d, J = 8.7 Hz, 1H), 7.36-7.12 (m, 9H), 6.61 (d, J = 2.2 Hz, 1H), 4.70 (d, J = 2.2 Hz, 1H), 2.99 (td, J = 7.5, 3.4 Hz, 4H), 2.15 (p, J = 7.5 Hz, 2H) | null | [('d', ['7.2Hz'], '1H', 7.62, 7.62), ('s', [], '1H', 7.54, 7.54), ('d', ['8.7Hz'], '1H', 7.46, 7.46), ('m', [], '9H', 7.36, 7.12), ('d', ['2.2Hz'], '1H', 6.61, 6.61), ('d', ['2.2Hz'], '1H', 4.7, 4.7), ('td', ['7.5Hz', '3.4Hz'], '4H', 2.99, 2.99), ('p', ['7.5Hz'], '2H', 2.15, 2.15)] | 20 | 15 | 20 |
10.1002_adsc.202200550 | C1=C(c2ccc3c(c2)CCC3)c2ccccc2C1c1ccccc1 | 14 | 14 | [0.1187487 0.65390631 0.32421155 0.77578126] | [0.33912419 0.65546879 0.88260659 0.80859382] | 13C NMR | 75 MHz | CDCl3 | 149.5 (C), 145.2 (C), 144.8 (C), 144.2 (C), 143.6 (C), 139.9 (C), 135.8 (CH), 133.8 (C), 128.8 (2 CH), 128.1 (2 CH), 126.9 (CH), 126.8 (CH), 125.9 (CH), 125.6 (CH), 124.6 (CH), 124.4 (CH), 123.9 (CH), 120.8 (CH), 55.5 (CH), 33.1 (CH2), 32.9 (CH2), 25.7 (CH2) | null | [(149.5, None, None), (145.2, None, None), (144.8, None, None), (144.2, None, None), (143.6, None, None), (139.9, None, None), (135.8, None, None), (133.8, None, None), (128.8, None, None), (128.1, None, None), (126.9, None, None), (126.8, None, None), (125.9, None, None), (125.6, None, None), (124.6, None, None), (124... | 24 | 22 | 22 |
10.1002_adsc.202200550 | C1=C(c2ccc3c(c2)OCCO3)c2ccccc2C1c1ccccc1 | 15 | 15 | [0.11653942 0.11386719 0.34354273 0.2513672 ] | [0.3581792 0.11494141 0.88150191 0.28671877] | 1H NMR | 300 MHz | CDCl3 | 7.61 (d, J = 7.5 Hz, 1H), 7.35-7.11 (m, 10H), 6.96 (d, J = 8.3 Hz, 1H), 6.57 (d, J = 2.2 Hz, 1H), 4.68 (d, J = 2.2 Hz, 1H), 4.32 (s, 4H) | null | [('d', ['7.5Hz'], '1H', 7.61, 7.61), ('m', [], '10H', 7.35, 7.11), ('d', ['8.3Hz'], '1H', 6.96, 6.96), ('d', ['2.2Hz'], '1H', 6.57, 6.57), ('d', ['2.2Hz'], '1H', 4.68, 4.68), ('s', [], '4H', 4.32, 4.32)] | 18 | 14 | 18 |
10.1002_adsc.202200550 | C1=C(c2ccc3c(c2)OCCO3)c2ccccc2C1c1ccccc1 | 15 | 15 | [0.11653942 0.11386719 0.34354273 0.2513672 ] | [0.3581792 0.11494141 0.88150191 0.28671877] | 13C NMR | 75 MHz | CDCl3 | 149.2 (C), 143.9 (C), 143.6 (C), 143.4 (C), 143.2 (C), 139.7 (C), 135.5 (CH), 129.1 (C), 128.7 (2 CH), 127.9 (2 CH), 126.8 (CH), 126.6 (CH), 125.5 (CH), 124.2 (CH), 121.0 (CH), 120.6 (CH), 117.4 (CH), 116.6 (CH), 64.5 (CH2), 64.4 (CH2), 55.3 (CH) | null | [(149.2, None, None), (143.9, None, None), (143.6, None, None), (143.4, None, None), (143.2, None, None), (139.7, None, None), (135.5, None, None), (129.1, None, None), (128.7, None, None), (127.9, None, None), (126.8, None, None), (126.6, None, None), (125.5, None, None), (124.2, None, None), (121.0, None, None), (120... | 23 | 21 | 21 |
10.1002_adsc.202200550 | O(c1ccc(C2C=C(c3ccccc3)c3ccccc32)cc1)C | 15 | 15 | [0.11819637 0.37890629 0.35403681 0.50078128] | [0.37005408 0.37285159 0.88150191 0.53671877] | 1H NMR | 300 MHz | CDCl3 | 7.53 (d, J = 6.9 Hz, 2H), 7.47 (d, J = 8.4 Hz, 1H), 7.42-7.05 (m, 6H), 6.97 (d, J = 8.8 Hz, 2H), 6.70 (d, J = 8.8 Hz, 2H), 6.49 (d, J = 2.2 Hz, 1H), 4.54 (d, J = 2.2 Hz, 1H), 3.65 (s, 3H) | null | [('d', ['6.9Hz'], '2H', 7.53, 7.53), ('d', ['8.4Hz'], '1H', 7.47, 7.47), ('m', [], '6H', 7.42, 7.05), ('d', ['8.8Hz'], '2H', 6.97, 6.97), ('d', ['8.8Hz'], '2H', 6.7, 6.7), ('d', ['2.2Hz'], '1H', 6.49, 6.49), ('d', ['2.2Hz'], '1H', 4.54, 4.54), ('s', [], '3H', 3.65, 3.65)] | 18 | 12 | 18 |
10.1002_adsc.202200550 | O(c1ccc(C2C=C(c3ccccc3)c3ccccc32)cc1)C | 15 | 15 | [0.11819637 0.37890629 0.35403681 0.50078128] | [0.37005408 0.37285159 0.88150191 0.53671877] | 13C NMR | 75 MHz | CDCl3 | 158.6 (C), 149.6 (C), 144.4 (C), 143.1 (C), 136.6 (CH), 135.7 (C), 131.4 (C), 128.9 (2 CH), 128.6 (2 CH), 127.8 (CH), 127.8 (2 CH), 126.6 (CH), 125.6 (CH), 124.3 (CH), 120.5 (CH), 114.2 (2 CH), 55.3 (CH), 54.7 (OCH3) | null | [(158.6, None, None), (149.6, None, None), (144.4, None, None), (143.1, None, None), (136.6, None, None), (135.7, None, None), (131.4, None, None), (128.9, None, None), (128.6, None, None), (127.8, None, None), (127.8, None, None), (126.6, None, None), (125.6, None, None), (124.3, None, None), (120.5, None, None), (114... | 22 | 18 | 18 |
10.1002_adsc.202200550 | O(c1ccc(C2C=C(c3ccccc3)c3ccccc32)cc1)C | 15 | 15 | [0.11819637 0.37890629 0.35403681 0.50078128] | [0.37005408 0.37285159 0.88150191 0.53671877] | 13C NMR | 75 MHz | CDCl3 | 157.9 (C), 149.2 (2 C), 144.5 (C), 143.7 (C), 136.3 (CH), 136.1 (C), 128.7 (2 CH), 128.0 (CH), 127.9 (2 CH), 127.8 (CH), 127.7 (CH), 126.6 (CH), 125.4 (CH), 124.6 (CH), 120.9 (CH), 120.7 (CH), 110.9 (CH), 55.8 (CH), 48.8 (OCH3) | null | [(157.9, None, None), (149.2, None, None), (144.5, None, None), (143.7, None, None), (136.3, None, None), (136.1, None, None), (128.7, None, None), (128.0, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (126.6, None, None), (125.4, None, None), (124.6, None, None), (120.9, None, None), (120... | 22 | 18 | 19 |
10.1002_adsc.202200550 | Cc1cc(C)c(C2C=C(c3ccccc3)c3ccccc32)c(C)c1 | 16 | 16 | [0.11792022 0.38359378 0.33636259 0.51250003] | [0.35127521 0.37871097 0.88150191 0.54296879] | 1H NMR | 300 MHz | CDCl3 | 7.66 (d, J = 8.3 Hz, 3H), 7.57-7.32 (m, 4H), 7.30-7.19 (m, 2H), 7.00 (s, 1H), 6.72 (s, 1H), 6.62 (d, J = 2.2 Hz, 1H), 5.12 (s, 1H), 2.64 (s, 3H), 2.29 (s, 3H), 1.52 (s, 3H) | null | [('d', ['8.3Hz'], '3H', 7.66, 7.66), ('m', [], '4H', 7.57, 7.32), ('m', [], '2H', 7.3, 7.19), ('s', [], '1H', 7.0, 7.0), ('s', [], '1H', 6.72, 6.72), ('d', ['2.2Hz'], '1H', 6.62, 6.62), ('s', [], '1H', 5.12, 5.12), ('s', [], '3H', 2.64, 2.64), ('s', [], '3H', 2.29, 2.29), ('s', [], '3H', 1.52, 1.52)] | 22 | 12 | 22 |
10.1002_adsc.202200550 | Cc1cc(C)c(C2C=C(c3ccccc3)c3ccccc32)c(C)c1 | 16 | 16 | [0.11792022 0.38359378 0.33636259 0.51250003] | [0.35127521 0.37871097 0.88150191 0.54296879] | 13C NMR | 75 MHz | CDCl3 | 148.4 (C), 144.1 (C), 143.4 (C), 138.3 (C), 137.5 (C), 136.3 (C), 136.2 (C), 135.6 (CH), 132.5 (C), 130.4 (CH), 129.1 (CH), 128.8 (2 CH), 127.8 (CH), 127.7 (2 CH), 126.4 (CH), 125.5 (CH), 123.4 (CH), 120.8 (CH), 51.5 (CH), 21.9 (CH3), 20.9 (CH3), 18.3 (CH3) | null | [(148.4, None, None), (144.1, None, None), (143.4, None, None), (138.3, None, None), (137.5, None, None), (136.3, None, None), (136.2, None, None), (135.6, None, None), (132.5, None, None), (130.4, None, None), (129.1, None, None), (128.8, None, None), (127.8, None, None), (127.7, None, None), (126.4, None, None), (125... | 24 | 19 | 22 |
10.1002_adsc.202200550 | [C-]#[N+]c1cccc(C2C=C(c3ccccc3)c3ccccc32)c1 | 16 | 16 | [0.11350166 0.63984379 0.29714789 0.78515632] | [0.31371747 0.64140628 0.88150191 0.78671881] | 1H NMR | 300 MHz | CDCl3 | 7.58-7.45 (m, 3H), 7.44-7.19 (m, 8H), 7.17-7.10 (m, 2H), 6.45 (d, J = 2.2 Hz, 1H), 4.60 (d, J = 2.2 Hz, 1H) | null | [('m', [], '3H', 7.58, 7.45), ('m', [], '8H', 7.44, 7.19), ('m', [], '2H', 7.17, 7.1), ('d', ['2.2Hz'], '1H', 6.45, 6.45), ('d', ['2.2Hz'], '1H', 4.6, 4.6)] | 15 | 13 | 15 |
10.1002_adsc.202200550 | [C-]#[N+]c1cccc(C2C=C(c3ccccc3)c3ccccc32)c1 | 16 | 16 | [0.11350166 0.63984379 0.29714789 0.78515632] | [0.31371747 0.64140628 0.88150191 0.78671881] | 13C NMR | 75 MHz | CDCl3 | 148.2 (C), 145.9 (C), 143.3 (C), 141.6 (C), 135.2 (C), 134.8 (CH), 132.7 (CH), 131.6 (CH), 130.8 (CH), 129.6 (CH), 128.9 (2 CH), 128.3 (CH), 127.9 (2 CH), 127.4 (CH), 126.2 (CH), 124.4 (CH), 121.1 (CH), 118.9 (CN), 113.0 (C), 54.7 (CH) | null | [(148.2, None, None), (145.9, None, None), (143.3, None, None), (141.6, None, None), (135.2, None, None), (134.8, None, None), (132.7, None, None), (131.6, None, None), (130.8, None, None), (129.6, None, None), (128.9, None, None), (128.3, None, None), (127.9, None, None), (127.4, None, None), (126.2, None, None), (124... | 22 | 20 | 20 |
10.1002_adsc.202200550 | Cc1ccc2c(c1)C(c1ccccc1)=CC2c1ccccc1 | 17 | 17 | [0.11626326 0.08535157 0.31150819 0.20371094] | [0.32807778 0.08666993 0.88039733 0.2417969 ] | 1H NMR | 300 MHz | CDCl3 | 7.66 (d, J = 6.9 Hz, 2H), 7.48 (t, J = 7.3 Hz, 2H), 7.41 (d, J = 6.9 Hz, 2H), 7.33-7.15 (m, 6H), 7.04 (d, J = 7.6 Hz, 1H), 6.62 (d, J = 2.2 Hz, 1H), 4.68 (d, J = 2.2 Hz, 1H), 2.41 (s, 3H) | null | [('d', ['6.9Hz'], '2H', 7.66, 7.66), ('t', ['7.3Hz'], '2H', 7.48, 7.48), ('d', ['6.9Hz'], '2H', 7.41, 7.41), ('m', [], '6H', 7.33, 7.15), ('d', ['7.6Hz'], '1H', 7.04, 7.04), ('d', ['2.2Hz'], '1H', 6.62, 6.62), ('d', ['2.2Hz'], '1H', 4.68, 4.68), ('s', [], '3H', 2.41, 2.41)] | 18 | 12 | 18 |
10.1002_adsc.202200550 | Cc1ccc2c(c1)C(c1ccccc1)=CC2c1ccccc1 | 17 | 17 | [0.11626326 0.08535157 0.31150819 0.20371094] | [0.32807778 0.08666993 0.88039733 0.2417969 ] | 13C NMR | 75 MHz | CDCl3 | 146.1 (C), 144.3 (C), 143.1 (C), 139.6 (C), 136.4 (CH), 136.1 (C), 135.5 (C), 128.4 (2 CH), 128.3 (2 CH), 127.6 (2 CH), 127.5 (3CH), 126.5 (CH), 126.1 (CH), 123.7 (CH), 121.0 (CH), 54.8 (CH), 21.3 (CH3) | null | [(146.1, None, None), (144.3, None, None), (143.1, None, None), (139.6, None, None), (136.4, None, None), (136.1, None, None), (135.5, None, None), (128.4, None, None), (128.3, None, None), (127.6, None, None), (127.5, None, None), (126.5, None, None), (126.1, None, None), (123.7, None, None), (121.0, None, None), (54.... | 22 | 18 | 17 |
10.1002_adsc.202200550 | O(c1cc2c(cc1OC)C(c1ccccc1)C=C2c1ccccc1)C | 17 | 17 | [0.11653942 0.328125 0.32752546 0.46640627] | [0.34078113 0.33066408 0.88205425 0.48359379] | 1H NMR | 300 MHz | CDCl3 | 7.65 (d, J = 6.9 Hz, 2H), 7.48 (t, J = 7.3 Hz, 2H), 7.41 (d, J = 7.3 Hz, 1H), 7.33-7.23 (m, 3H), 7.20-7.15 (m, 2H), 7.13 (s, 1H), 6.89 (s, 1H), 6.53 (d, J = 2.2 Hz, 1H), 4.64 (d, J = 2.2 Hz, 1H), 3.91 (s, 3H), 3.83 (s, 3H) | null | [('d', ['6.9Hz'], '2H', 7.65, 7.65), ('t', ['7.3Hz'], '2H', 7.48, 7.48), ('d', ['7.3Hz'], '1H', 7.41, 7.41), ('m', [], '3H', 7.33, 7.23), ('m', [], '2H', 7.2, 7.15), ('s', [], '1H', 7.13, 7.13), ('s', [], '1H', 6.89, 6.89), ('d', ['2.2Hz'], '1H', 6.53, 6.53), ('d', ['2.2Hz'], '1H', 4.64, 4.64), ('s', [], '3H', 3.91, 3.... | 20 | 12 | 20 |
10.1002_adsc.202200550 | O(c1cc2c(cc1OC)C(c1ccccc1)C=C2c1ccccc1)C | 17 | 17 | [0.11653942 0.328125 0.32752546 0.46640627] | [0.34078113 0.33066408 0.88205425 0.48359379] | 13C NMR | 75 MHz | CDCl3 | 148.5 (C), 148.0 (C), 144.3 (C), 142.0 (C), 140.0 (C), 136.0 (2 C), 135.5 (CH), 128.9 (2 CH), 128.9 (2 CH), 128.1 (2 CH), 127.9 (CH), 127.7 (2 CH), 126.9 (CH), 108.3 (CH), 104.4 (CH), 56.4 (OCH3), 56.4 (OCH3), 55.5 (CH) | null | [(148.5, None, None), (148.0, None, None), (144.3, None, None), (142.0, None, None), (140.0, None, None), (136.0, None, None), (135.5, None, None), (128.9, None, None), (128.9, None, None), (128.1, None, None), (127.9, None, None), (127.7, None, None), (126.9, None, None), (108.3, None, None), (104.4, None, None), (56.... | 23 | 19 | 18 |
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