Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_ol5030103 | CCC(C)C#Cc1ccsc1 | 9 | 10 | [0.11753218 0.85156258 0.26691177 0.88593755] | [0.11525736 0.09140625 0.88363977 0.21367189] | 13C NMR | 75 MHz | CDCl3 | 130.3, 127.6, 125.1, 123.2, 94.3, 75.9, 30.1, 28.3, 20.9, 12.0 | null | [(130.3, None, None), (127.6, None, None), (125.1, None, None), (123.2, None, None), (94.3, None, None), (75.9, None, None), (30.1, None, None), (28.3, None, None), (20.9, None, None), (12.0, None, None)] | 10 | 10 | 10 |
10.1021_ol5030103 | CCC(C)C#CC1=CCCCC1 | 10 | 10 | [0.11778494 0.28144532 0.2727252 0.31464846] | [0.11551012 0.33085941 0.88363977 0.45117191] | 1H NMR | 300 MHz | CDCl3 | 6.03-5.96 (m, 1H), 2.57-2.33 (m, 1H), 2.15-1.99 (m, 4H), 1.68-1.52 (m, 4H), 1.51-1.37 (m, 2H), 1.15 (d, J = 6.9 Hz, 3H), 0.98 (t, J = 7.5 Hz, 3H) | null | [('m', [], '1H', 6.03, 5.96), ('m', [], '1H', 2.57, 2.33), ('m', [], '4H', 2.15, 1.99), ('m', [], '4H', 1.68, 1.52), ('m', [], '2H', 1.51, 1.37), ('d', ['6.9Hz'], '3H', 1.15, 1.15), ('t', ['7.5Hz'], '3H', 0.98, 0.98)] | 18 | 9 | 18 |
10.1021_ol5030103 | CCC(C)C#CC1=CCCCC1 | 10 | 10 | [0.11778494 0.28144532 0.2727252 0.31464846] | [0.11551012 0.33085941 0.88363977 0.45117191] | 13C NMR | 75 MHz | CDCl3 | 133.3, 121.2, 91.9, 82.7, 30.3, 29.9, 28.2, 25.8, 22.6, 21.8, 21.1, 12.0 | null | [(133.3, None, None), (121.2, None, None), (91.9, None, None), (82.7, None, None), (30.3, None, None), (29.9, None, None), (28.2, None, None), (25.8, None, None), (22.6, None, None), (21.8, None, None), (21.1, None, None), (12.0, None, None)] | 12 | 12 | 12 |
10.1021_ol5030103 | CCC(C)C#CCO[Si](C)(C)C(C)(C)C | 10 | 10 | [0.11829045 0.5148438 0.308364 0.56640629] | [0.11525736 0.58359377 0.88363977 0.70468756] | 1H NMR | 300 MHz | CDCl3 | 4.31 (d, J = 2.1 Hz, 2H), 2.45-2.29 (m, 1H), 1.52-1.37 (m, 2H), 1.14 (d, J = 6.9 Hz, 3H), 0.97 (t, J = 7.5 Hz, 3H), 0.91 (s, 9H), 0.12 (s, 6H) | null | [('d', ['2.1Hz'], '2H', 4.31, 4.31), ('m', [], '1H', 2.45, 2.29), ('m', [], '2H', 1.52, 1.37), ('d', ['6.9Hz'], '3H', 1.14, 1.14), ('t', ['7.5Hz'], '3H', 0.97, 0.97), ('s', [], '9H', 0.91, 0.91), ('s', [], '6H', 0.12, 0.12)] | 26 | 7 | 26 |
10.1021_ol5030103 | CCC(C)C#CCO[Si](C)(C)C(C)(C)C | 10 | 10 | [0.11829045 0.5148438 0.308364 0.56640629] | [0.11525736 0.58359377 0.88363977 0.70468756] | 13C NMR | 75 MHz | CDCl3 | 89.9, 79.1, 52.2, 30.0, 27.8, 26.1, 20.7, 18.5, 12.0 | null | [(89.9, None, None), (79.1, None, None), (52.2, None, None), (30.0, None, None), (27.8, None, None), (26.1, None, None), (20.7, None, None), (18.5, None, None), (12.0, None, None)] | 13 | 10 | 9 |
10.1002_asia.201800150 | C=CCCC(O)(Cc1ccccc1)c1nc2ccccc2s1 | 1 | 1 | [0.1516117 0.69375001 0.31979298 0.79296882] | [0.33774339 0.68203126 0.84836274 0.80546878] | 1H NMR | 400 MHz | CDCl3 | 8.03 (d, J = 8.0 Hz, 1H), 7.87 (d, J = 7.6 Hz, 1H), 7.50 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.38 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.23-7.19 (m, 3H), 7.13-7.08 (m, 2H), 5.85-5.74 (m, 1H), 5.02-4.90 (m, 2H), 3.51 (d, J = 13.6 Hz, 1H), 3.24 (d, J = 13.6 Hz, 1H), 3.14 (br, 1H), 2.35-2.23 (m, 2H) , 2.12-2.05 (m, 1H) , 2.02-1.... | null | [('d', ['8.0Hz'], '1H', 8.03, 8.03), ('d', ['7.6Hz'], '1H', 7.87, 7.87), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.5, 7.5), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.38, 7.38), ('m', [], '3H', 7.23, 7.19), ('m', [], '2H', 7.13, 7.08), ('m', [], '1H', 5.85, 5.74), ('m', [], '2H', 5.02, 4.9), ('d', ['13.6Hz'], '1H'... | 19 | 13 | 19 |
10.1002_asia.201800150 | C=CCCC(O)(Cc1ccccc1)c1nc2ccccc2s1 | 1 | 1 | [0.1516117 0.69375001 0.31979298 0.79296882] | [0.33774339 0.68203126 0.84836274 0.80546878] | 13C NMR | 100 MHz | CDCl3 | 178.1, 152.7, 137.6, 134.9, 134.8, 130.1, 127.9, 126.6, 125.5, 124.3, 122.5, 121.3, 114.6, 77.8, 48.1, 40.6, 27.5 | null | [(178.1, None, None), (152.7, None, None), (137.6, None, None), (134.9, None, None), (134.8, None, None), (130.1, None, None), (127.9, None, None), (126.6, None, None), (125.5, None, None), (124.3, None, None), (122.5, None, None), (121.3, None, None), (114.6, None, None), (77.8, None, None), (48.1, None, None), (40.6,... | 19 | 17 | 17 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.1516117 0.13535157 0.36756862 0.23906251] | [0.38441438 0.12578126 0.84946742 0.25039064] | 1H NMR | 400 MHz | CDCl3 | 7.84 (d, J = 8.0 Hz, 1H), 7.81-7.76 (m, 2H), 7.72 (d, J = 8.0 Hz, 1H), 7.54-7.47 (m, 7H), 7.44-7.34 (m, 3H), 7.33-7.22 (m, 10H), 3.66-3.57 (m, 1H), 2.85 (t, J = 7.6 Hz, 2H), 2.30-2.18 (m, 3H), 2.02 (dd, J = 14.8, 5.6 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.81, 7.76), ('d', ['8.0Hz'], '1H', 7.72, 7.72), ('m', [], '7H', 7.54, 7.47), ('m', [], '3H', 7.44, 7.34), ('m', [], '10H', 7.33, 7.22), ('m', [], '1H', 3.66, 3.57), ('t', ['7.6Hz'], '2H', 2.85, 2.85), ('m', [], '3H', 2.3, 2.18), ('dd', ['14.8Hz', '5.6Hz'], '1H', 2.0... | 31 | 14 | 31 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.1516117 0.13535157 0.36756862 0.23906251] | [0.38441438 0.12578126 0.84946742 0.25039064] | 13C NMR | 100 MHz | CDCl3 | 199.2, 176.6, 152.8, 136.7, 135.6, 134.8, 134.3, 132.9, 129.4, 128.4, 128.0, 127.8, 125.7, 124.6, 122.7, 121.5, 40.4, 36.2, 34.0, 21.7 | null | [(199.2, None, None), (176.6, None, None), (152.8, None, None), (136.7, None, None), (135.6, None, None), (134.8, None, None), (134.3, None, None), (132.9, None, None), (129.4, None, None), (128.4, None, None), (128.0, None, None), (127.8, None, None), (125.7, None, None), (124.6, None, None), (122.7, None, None), (121... | 36 | 20 | 20 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.15810146 0.32460939 0.4385417 0.42851565] | [0.45511128 0.31171876 0.84836274 0.43515627] | 1H NMR | 400 MHz | CDCl3 | 7.89-7.84 (m, 3H), 7.75-7.71 (m, 1H), 7.62-7.58 (m, 4H), 7.56-7.52 (m, 6H), 7.49-7.43 (m, 2H), 7.42-7.39 (m, 2H), 7.34-7.24 (m, 10H), 3.69-3.61 (m, 1H), 2.92-2.86 (m, 2H), 2.34-2.20 (m, 3H), 2.04 (dd, J = 14.8, 5.6 Hz, 1H) | null | [('m', [], '3H', 7.89, 7.84), ('m', [], '1H', 7.75, 7.71), ('m', [], '4H', 7.62, 7.58), ('m', [], '6H', 7.56, 7.52), ('m', [], '2H', 7.49, 7.43), ('m', [], '2H', 7.42, 7.39), ('m', [], '10H', 7.34, 7.24), ('m', [], '1H', 3.69, 3.61), ('m', [], '2H', 2.92, 2.86), ('m', [], '3H', 2.34, 2.2), ('dd', ['14.8Hz', '5.6Hz'], '... | 35 | 16 | 35 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.15810146 0.32460939 0.4385417 0.42851565] | [0.45511128 0.31171876 0.84836274 0.43515627] | 13C NMR | 100 MHz | CDCl3 | 198.8, 176.7, 152.8, 145.6, 139.9, 135.7, 135.4, 134.8, 134.3, 129.4, 128.9, 128.6, 128.2, 127.8, 127.2, 127.1, 125.7, 124.6, 122.7, 121.5, 40.5, 36.3, 34.1, 21.8 | null | [(198.8, None, None), (176.7, None, None), (152.8, None, None), (145.6, None, None), (139.9, None, None), (135.7, None, None), (135.4, None, None), (134.8, None, None), (134.3, None, None), (129.4, None, None), (128.9, None, None), (128.6, None, None), (128.2, None, None), (127.8, None, None), (127.2, None, None), (127... | 42 | 24 | 24 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(OC)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.15174978 0.54375003 0.42694299 0.64765629] | [0.44461718 0.53359376 0.85112439 0.65703128] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 8.0 Hz, 1H), 7.77-7.73 (m, 2H), 7.69 (d, J = 7.6 Hz, 1H), 7.52-7.47 (m, 6H), 7.38 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.31-7.20 (m, 10H), 6.84-6.79 (m, 2H), 3.81 (s, 3H), 3.63-3.54 (m, 1H), 2.81-2.75 (m, 2H), 2.27-2.15 (m, 3H), 1.99 (dd, J = 14.8, 5.6 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 7.82, 7.82), ('m', [], '2H', 7.77, 7.73), ('d', ['7.6Hz'], '1H', 7.69, 7.69), ('m', [], '6H', 7.52, 7.47), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.38, 7.38), ('m', [], '10H', 7.31, 7.2), ('m', [], '2H', 6.84, 6.79), ('s', [], '3H', 3.81, 3.81), ('m', [], '1H', 3.63, 3.54), ('m', [], '2H', 2... | 33 | 14 | 33 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(OC)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.15174978 0.54375003 0.42694299 0.64765629] | [0.44461718 0.53359376 0.85112439 0.65703128] | 13C NMR | 100 MHz | CDCl3 | 197.8, 176.7, 163.3, 152.7, 135.6, 134.8, 134.3, 130.2, 129.8, 129.4, 127.8, 125.6, 124.6, 122.7, 121.5, 113.6, 55.4, 40.5, 35.9, 34.3, 21.8 | null | [(197.8, None, None), (176.7, None, None), (163.3, None, None), (152.7, None, None), (135.6, None, None), (134.8, None, None), (134.3, None, None), (130.2, None, None), (129.8, None, None), (129.4, None, None), (127.8, None, None), (125.6, None, None), (124.6, None, None), (122.7, None, None), (121.5, None, None), (113... | 37 | 21 | 21 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(C)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.15078323 0.74804695 0.38938526 0.85156257] | [0.40623099 0.73750004 0.84836274 0.86093756] | 1H NMR | 400 MHz | CDCl3 | 7.87 (d, J = 8.0 Hz, 1H), 7.76-7.70 (m, 3H), 7.58-7.52 (m, 6H), 7.47-7.41 (m, 1H), 7.36-7.25 (m, 10H), 7.19 (d, J = 8.4 Hz, 2H), 3.69-3.60 (m, 1H), 2.89-2.83 (m, 2H), 2.39 (s, 3H), 2.32-2.21 (m, 3H), 2.05 (ddd, J = 14.8, 5.6, 1.6 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 7.87, 7.87), ('m', [], '3H', 7.76, 7.7), ('m', [], '6H', 7.58, 7.52), ('m', [], '1H', 7.47, 7.41), ('m', [], '10H', 7.36, 7.25), ('d', ['8.4Hz'], '2H', 7.19, 7.19), ('m', [], '1H', 3.69, 3.6), ('m', [], '2H', 2.89, 2.83), ('s', [], '3H', 2.39, 2.39), ('m', [], '3H', 2.32, 2.21), ('ddd', ['14.8Hz... | 33 | 14 | 33 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(C)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.15078323 0.74804695 0.38938526 0.85156257] | [0.40623099 0.73750004 0.84836274 0.86093756] | 13C NMR | 100 MHz | CDCl3 | 198.9, 176.7, 152.7, 143.6, 135.6, 134.8, 134.3, 129.4, 129.1, 128.1, 127.8, 125.7, 124.6, 122.7, 121.5, 40.5, 36.1, 34.1, 21.8, 21.6 | null | [(198.9, None, None), (176.7, None, None), (152.7, None, None), (143.6, None, None), (135.6, None, None), (134.8, None, None), (134.3, None, None), (129.4, None, None), (129.1, None, None), (128.1, None, None), (127.8, None, None), (125.7, None, None), (124.6, None, None), (122.7, None, None), (121.5, None, None), (40.... | 37 | 21 | 20 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1cccc(C)c1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 3 | 3 | [0.15105939 0.13593751 0.36812096 0.24062501] | [0.38192895 0.12597657 0.84836274 0.25019532] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.82 (m, 1H), 7.73-7.69 (m, 1H), 7.60-7.55 (m, 2H), 7.53-7.49 (m, 6H), 7.40 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.33-7.22 (m, 12H), 3.65-3.57 (m, 1H), 2.86-2.81 (m, 2H), 2.33 (s, 3H), 2.28-2.17 (m, 3H), 2.01 (dd, J = 14.8, 5.6 Hz, 1H) | null | [('m', [], '1H', 7.85, 7.82), ('m', [], '1H', 7.73, 7.69), ('m', [], '2H', 7.6, 7.55), ('m', [], '6H', 7.53, 7.49), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.4, 7.4), ('m', [], '12H', 7.33, 7.22), ('m', [], '1H', 3.65, 3.57), ('m', [], '2H', 2.86, 2.81), ('s', [], '3H', 2.33, 2.33), ('m', [], '3H', 2.28, 2.17), ('dd... | 33 | 16 | 33 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1cccc(C)c1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 3 | 3 | [0.15105939 0.13593751 0.36812096 0.24062501] | [0.38192895 0.12597657 0.84836274 0.25019532] | 13C NMR | 100 MHz | CDCl3 | 199.5, 176.7, 152.7, 138.2, 136.8, 135.6, 134.8, 134.3, 133.7, 129.4, 128.5, 128.3, 127.8, 125.6, 125.2, 124.6, 122.7, 121.5, 40.5, 36.3, 34.1, 21.8, 21.3 | null | [(199.5, None, None), (176.7, None, None), (152.7, None, None), (138.2, None, None), (136.8, None, None), (135.6, None, None), (134.8, None, None), (134.3, None, None), (133.7, None, None), (129.4, None, None), (128.5, None, None), (128.3, None, None), (127.8, None, None), (125.6, None, None), (125.2, None, None), (124... | 37 | 23 | 23 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1C)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 3 | 3 | [0.15119747 0.33515626 0.36784479 0.43906252] | [0.38634749 0.33046876 0.84836274 0.45429688] | 1H NMR | 600 MHz | CDCl3 | 7.72 (d, J = 8.4 Hz, 1H), 7.58 (d, J = 7.8 Hz, 1H), 7.53 (d, J = 7.2 Hz, 1H), 7.42-7.39 (m, 5H), 7.32-7.23 (m, 3H), 7.20-7.11 (m, 10H), 7.05 (d, J = 7.8 Hz, 1H), 7.01 (t, J = 7.8 Hz, 1H), 3.52-3.46 (m, 1H), 2.68-2.64 (m, 2H), 2.26 (s, 3H), 2.14-2.07 (m, 3H), 1.89 (dd, J = 15.0, 5.4 Hz, 1H) | null | [('d', ['8.4Hz'], '1H', 7.72, 7.72), ('d', ['7.8Hz'], '1H', 7.58, 7.58), ('d', ['7.2Hz'], '1H', 7.53, 7.53), ('m', [], '5H', 7.42, 7.39), ('m', [], '3H', 7.32, 7.23), ('m', [], '10H', 7.2, 7.11), ('d', ['7.8Hz'], '1H', 7.05, 7.05), ('t', ['7.8Hz'], '1H', 7.01, 7.01), ('m', [], '1H', 3.52, 3.46), ('m', [], '2H', 2.68, 2... | 33 | 16 | 33 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1C)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 3 | 3 | [0.15119747 0.33515626 0.36784479 0.43906252] | [0.38634749 0.33046876 0.84836274 0.45429688] | 13C NMR | 150 MHz | CDCl3 | 203.3, 176.5, 152.7, 137.8, 137.7, 135.6, 134.8, 134.2, 131.8, 131.1, 129.4, 128.3, 127.7, 125.6, 125.5, 124.6, 122.6, 121.4, 40.4, 39.1, 34.0, 21.6, 21.1 | null | [(203.3, None, None), (176.5, None, None), (152.7, None, None), (137.8, None, None), (137.7, None, None), (135.6, None, None), (134.8, None, None), (134.2, None, None), (131.8, None, None), (131.1, None, None), (129.4, None, None), (128.3, None, None), (127.7, None, None), (125.6, None, None), (125.5, None, None), (124... | 37 | 23 | 23 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(F)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 3 | 3 | [0.15147363 0.54296879 0.39435614 0.64765629] | [0.41092572 0.5339844 0.84836274 0.65742192] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.77 (m, 3H), 7.73-7.70 (m, 1H), 7.54-7.50 (m, 6H), 7.41 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.34-7.22 (m, 10H), 7.06-6.99 (m, 2H), 3.64-3.56 (m, 1H), 2.83-2.78 (m, 2H), 2.28-2.17 (m, 3H), 2.00 (dd, J = 14.8, 5.6 Hz, 1H) | null | [('m', [], '3H', 7.85, 7.77), ('m', [], '1H', 7.73, 7.7), ('m', [], '6H', 7.54, 7.5), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.41, 7.41), ('m', [], '10H', 7.34, 7.22), ('m', [], '2H', 7.06, 6.99), ('m', [], '1H', 3.64, 3.56), ('m', [], '2H', 2.83, 2.78), ('m', [], '3H', 2.28, 2.17), ('dd', ['14.8Hz', '5.6Hz'], '1H'... | 30 | 13 | 30 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(F)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 3 | 3 | [0.15147363 0.54296879 0.39435614 0.64765629] | [0.41092572 0.5339844 0.84836274 0.65742192] | 13C NMR | 100 MHz | CDCl3 | 197.6, 176.6, 165.6 (d, JC-F = 252.9 Hz), 152.7, 135.6, 134.8, 134.2, 133.1 (d, JC-F = 2.9 Hz), 130.6 (d, JC-F = 9.2 Hz), 129.4, 127.8, 125.7, 124.7, 122.7, 121.5, 115.5 (d, JC-F = 21.7 Hz), 40.4, 36.1, 33.9, 21.7 | null | [(197.6, None, None), (176.6, None, None), (165.6, 'd', 252.9), (152.7, None, None), (135.6, None, None), (134.8, None, None), (134.2, None, None), (133.1, 'd', 2.9), (130.6, 'd', 9.2), (129.4, None, None), (127.8, None, None), (125.7, None, None), (124.7, None, None), (122.7, None, None), (121.5, None, None), (115.5, ... | 36 | 20 | 20 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(F)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 3 | 3 | [0.15147363 0.54296879 0.39435614 0.64765629] | [0.41092572 0.5339844 0.84836274 0.65742192] | 19F NMR | 376 MHz | CDCl3 | -105.6 (s) | null | [(-105.6, None, None)] | 1 | 1 | 1 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 3 | 3 | [0.15105939 0.76367195 0.40291708 0.86718757] | [0.42114363 0.75625001 0.84946742 0.87968753] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.80 (m, 1H), 7.73-7.67 (m, 3H), 7.53-7.48 (m, 6H), 7.40 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.34-7.22 (m, 12H), 3.63-3.54 (m, 1H), 2.82-2.77 (m, 2H), 2.27-2.16 (m, 3H), 1.99 (dd, J = 14.8, 6.0 Hz, 1H) | null | [('m', [], '1H', 7.84, 7.8), ('m', [], '3H', 7.73, 7.67), ('m', [], '6H', 7.53, 7.48), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.4, 7.4), ('m', [], '12H', 7.34, 7.22), ('m', [], '1H', 3.63, 3.54), ('m', [], '2H', 2.82, 2.77), ('m', [], '3H', 2.27, 2.16), ('dd', ['14.8Hz', '6.0Hz'], '1H', 1.99, 1.99)] | 30 | 13 | 30 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 3 | 3 | [0.15105939 0.76367195 0.40291708 0.86718757] | [0.42114363 0.75625001 0.84946742 0.87968753] | 13C NMR | 100 MHz | CDCl3 | 198.0, 176.5, 152.7, 139.3, 135.6, 135.0, 134.8, 134.2, 129.4, 129.4, 128.7, 127.8, 125.7, 124.7, 122.7, 121.5, 40.3, 36.1, 33.8, 21.7 | null | [(198.0, None, None), (176.5, None, None), (152.7, None, None), (139.3, None, None), (135.6, None, None), (135.0, None, None), (134.8, None, None), (134.2, None, None), (129.4, None, None), (129.4, None, None), (128.7, None, None), (127.8, None, None), (125.7, None, None), (124.7, None, None), (122.7, None, None), (121... | 36 | 20 | 20 |
10.1002_asia.201800150 | C(F)(F)(F)OC1C=CC(C(CCC(C2SC3C(=CC=CC=3)N=2)C[Si](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=O)=CC=1 | 4 | 4 | [0.15202594 0.14931641 0.42473371 0.25312501] | [0.44130329 0.14492188 0.85112439 0.26835939] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.79 (m, 3H), 7.74-7.70 (m, 1H), 7.54-7.50 (m, 6H), 7.41 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.34-7.22 (m, 10H), 7.21-7.17 (m, 2H), 3.65-3.56 (m, 1H), 2.85-2.79 (m, 2H), 2.29-2.18 (m, 3H), 2.00 (dd, J = 14.8, 6.0 Hz, 1H) | null | [('m', [], '3H', 7.85, 7.79), ('m', [], '1H', 7.74, 7.7), ('m', [], '6H', 7.54, 7.5), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.41, 7.41), ('m', [], '10H', 7.34, 7.22), ('m', [], '2H', 7.21, 7.17), ('m', [], '1H', 3.65, 3.56), ('m', [], '2H', 2.85, 2.79), ('m', [], '3H', 2.29, 2.18), ('dd', ['14.8Hz', '6.0Hz'], '1H'... | 30 | 13 | 30 |
10.1002_asia.201800150 | C(F)(F)(F)OC1C=CC(C(CCC(C2SC3C(=CC=CC=3)N=2)C[Si](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=O)=CC=1 | 4 | 4 | [0.15202594 0.14931641 0.42473371 0.25312501] | [0.44130329 0.14492188 0.85112439 0.26835939] | 13C NMR | 100 MHz | CDCl3 | 197.6, 176.5, 152.7, 152.4 (q, JC-F = 1.7 Hz), 135.6, 134.9, 134.8, 134.2, 130.0, 129.5, 127.8, 125.7, 124.7, 122.7, 121.5, 120.3, 120.2 (q, JC-F = 257.1 Hz), 40.3, 36.2, 33.8, 21.7 | null | [(197.6, None, None), (176.5, None, None), (152.7, None, None), (152.4, 'q', 1.7), (135.6, None, None), (134.9, None, None), (134.8, None, None), (134.2, None, None), (130.0, None, None), (129.5, None, None), (127.8, None, None), (125.7, None, None), (124.7, None, None), (122.7, None, None), (121.5, None, None), (120.3... | 37 | 21 | 21 |
10.1002_asia.201800150 | C(F)(F)(F)OC1C=CC(C(CCC(C2SC3C(=CC=CC=3)N=2)C[Si](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=O)=CC=1 | 4 | 4 | [0.15202594 0.14931641 0.42473371 0.25312501] | [0.44130329 0.14492188 0.85112439 0.26835939] | 19F NMR | 376 MHz | CDCl3 | -57.6 (s) | null | [(-57.6, None, None)] | 3 | 1 | 1 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 4 | 4 | [0.15188787 0.37187503 0.41147804 0.47578129] | [0.43080919 0.36699222 0.84946742 0.49062501] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.81 (m, 3H), 7.74-7.70 (m, 1H), 7.62 (d, J = 8.0 Hz, 2H), 7.54-7.50 (m, 6H), 7.47 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.34-7.23 (m, 10H), 3.65-3.56 (m, 1H), 2.88-2.83 (m, 2H), 2.29-2.18 (m, 3H), 2.00 (dd, J = 14.8, 6.0 Hz, 1H) | null | [('m', [], '3H', 7.88, 7.81), ('m', [], '1H', 7.74, 7.7), ('d', ['8.0Hz'], '2H', 7.62, 7.62), ('m', [], '6H', 7.54, 7.5), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.47, 7.47), ('m', [], '10H', 7.34, 7.23), ('m', [], '1H', 3.65, 3.56), ('m', [], '2H', 2.88, 2.83), ('m', [], '3H', 2.29, 2.18), ('dd', ['14.8Hz', '6.0Hz'... | 30 | 13 | 30 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 4 | 4 | [0.15188787 0.37187503 0.41147804 0.47578129] | [0.43080919 0.36699222 0.84946742 0.49062501] | 13C NMR | 100 MHz | CDCl3 | 198.2, 176.5, 152.7, 139.3 (q, JC-F = 1.0 Hz), 135.6, 134.7, 134.2, 134.2 (q, JC-F = 32.4 Hz), 129.5, 128.3, 127.8, 125.8, 125.5 (q, JC-F = 3.7 Hz), 124.7, 123.6 (q, JC-F = 270.9 Hz), 122.7, 121.5, 40.3, 36.5, 33.6, 21.7 | null | [(198.2, None, None), (176.5, None, None), (152.7, None, None), (139.3, 'q', 1.0), (135.6, None, None), (134.7, None, None), (134.2, None, None), (134.2, 'q', 32.4), (129.5, None, None), (128.3, None, None), (127.8, None, None), (125.8, None, None), (125.5, 'q', 3.7), (124.7, None, None), (123.6, 'q', 270.9), (122.7, N... | 37 | 21 | 21 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 4 | 4 | [0.15188787 0.37187503 0.41147804 0.47578129] | [0.43080919 0.36699222 0.84946742 0.49062501] | 19F NMR | 376 MHz | CDCl3 | -63.1 (s) | null | [(-63.1, None, None)] | 3 | 1 | 1 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc2ccccc2c1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 4 | 4 | [0.1509213 0.59375004 0.41037338 0.69843754] | [0.42777145 0.58984379 0.84946742 0.71328126] | 1H NMR | 400 MHz | CDCl3 | 8.26 (s, 1H), 7.90-7.79 (m, 5H), 7.72 (d, J = 7.6 Hz, 1H), 7.57-7.48 (m, 8H), 7.41 (ddd, J = 8.0, 7.2, 0.8 Hz, 1H), 7.33-7.22 (m, 10H), 3.70-3.61 (m, 1H), 3.01-2.96 (m, 2H), 2.35-2.20 (m, 3H), 2.04 (dd, J = 14.8, 6.0 Hz, 1H) | null | [('s', [], '1H', 8.26, 8.26), ('m', [], '5H', 7.9, 7.79), ('d', ['7.6Hz'], '1H', 7.72, 7.72), ('m', [], '8H', 7.57, 7.48), ('ddd', ['8.0Hz', '7.2Hz', '0.8Hz'], '1H', 7.41, 7.41), ('m', [], '10H', 7.33, 7.22), ('m', [], '1H', 3.7, 3.61), ('m', [], '2H', 3.01, 2.96), ('m', [], '3H', 2.35, 2.2), ('dd', ['14.8Hz', '6.0Hz']... | 33 | 18 | 33 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccc2ccccc2c1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 4 | 4 | [0.1509213 0.59375004 0.41037338 0.69843754] | [0.42777145 0.58984379 0.84946742 0.71328126] | 13C NMR | 100 MHz | CDCl3 | 199.2, 176.7, 152.7, 135.6, 135.5, 134.8, 134.2, 134.0, 132.4, 129.7, 129.5, 129.4, 128.3, 128.3, 127.8, 127.7, 126.6, 125.7, 124.6, 123.8, 122.7, 121.5, 40.5, 36.3, 34.2, 21.8 | null | [(199.2, None, None), (176.7, None, None), (152.7, None, None), (135.6, None, None), (135.5, None, None), (134.8, None, None), (134.2, None, None), (134.0, None, None), (132.4, None, None), (129.7, None, None), (129.5, None, None), (129.4, None, None), (128.3, None, None), (128.3, None, None), (127.8, None, None), (127... | 40 | 26 | 26 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1cccc2ccccc12)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 4 | 4 | [0.1509213 0.81562504 0.38938526 0.92343756] | [0.40595484 0.81171879 0.85001971 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 8.42-8.38 (m, 1H), 7.91 (d, J = 8.4 Hz, 1H), 7.85-7.81 (m, 2H), 7.70 (d, J = 8.0 Hz, 1H), 7.62 (dd, J = 7.2, 0.8 Hz, 1H), 7.55-7.47 (m, 8H), 7.42-7.36 (m, 2H), 7.32-7.21 (m, 10H), 3.67-3.59 (m, 1H), 2.93 (dd, J = 8.0, 6.4 Hz, 2H), 2.34-2.26 (m, 2H), 2.22 (dd, J = 14.8, 8.0 Hz, 1H), 2.01 (dd, J = 15.2, 6.0 Hz, 1H) | null | [('m', [], '1H', 8.42, 8.38), ('d', ['8.4Hz'], '1H', 7.91, 7.91), ('m', [], '2H', 7.85, 7.81), ('d', ['8.0Hz'], '1H', 7.7, 7.7), ('dd', ['7.2Hz', '0.8Hz'], '1H', 7.62, 7.62), ('m', [], '8H', 7.55, 7.47), ('m', [], '2H', 7.42, 7.36), ('m', [], '10H', 7.32, 7.21), ('m', [], '1H', 3.67, 3.59), ('dd', ['8.0Hz', '6.4Hz'], '... | 33 | 18 | 33 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1cccc2ccccc12)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 4 | 4 | [0.1509213 0.81562504 0.38938526 0.92343756] | [0.40595484 0.81171879 0.85001971 0.89921878] | 13C NMR | 100 MHz | CDCl3 | 203.0, 176.3, 153.2, 135.3, 135.1, 134.3, 133.7, 133.4, 131.9, 129.5, 128.9, 127.8, 127.3, 127.3, 126.9, 125.9, 125.3, 125.2, 124.3, 123.8, 122.1, 121.0, 39.9, 39.2, 33.7, 21.2 | null | [(203.0, None, None), (176.3, None, None), (153.2, None, None), (135.3, None, None), (135.1, None, None), (134.3, None, None), (133.7, None, None), (133.4, None, None), (131.9, None, None), (129.5, None, None), (128.9, None, None), (127.8, None, None), (127.3, None, None), (127.3, None, None), (126.9, None, None), (125... | 40 | 26 | 26 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)C1CCCCC1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.15105939 0.40937501 0.36756862 0.51250003] | [0.38330975 0.40468751 0.84946742 0.52812503] | 1H NMR | 400 MHz | CDCl3 | 7.87 (d, J = 8.0 Hz, 1H), 7.74 (d, J = 7.6 Hz, 1H), 7.55-7.50 (m, 6H), 7.43 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.36-7.25 (m, 10H), 3.55-3.46 (m, 1H), 2.35-2.29 (m, 2H), 2.21-2.12 (m, 2H), 2.11-2.04 (m, 2H), 1.97 (dd, J = 15.2, 6.0 Hz, 1H), 1.74-1.60 (m, 5H), 1.26-1.14 (m, 5H) | null | [('d', ['8.0Hz'], '1H', 7.87, 7.87), ('d', ['7.6Hz'], '1H', 7.74, 7.74), ('m', [], '6H', 7.55, 7.5), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.43, 7.43), ('m', [], '10H', 7.36, 7.25), ('m', [], '1H', 3.55, 3.46), ('m', [], '2H', 2.35, 2.29), ('m', [], '2H', 2.21, 2.12), ('m', [], '2H', 2.11, 2.04), ('dd', ['15.2Hz',... | 37 | 15 | 37 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)C1CCCCC1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.15105939 0.40937501 0.36756862 0.51250003] | [0.38330975 0.40468751 0.84946742 0.52812503] | 13C NMR | 100 MHz | CDCl3 | 213.1, 176.7, 152.7, 135.6, 134.8, 134.3, 129.4, 127.8, 125.6, 124.6, 122.6, 121.5, 50.7, 40.4, 38.1, 33.5, 28.5, 28.3, 25.8, 25.6, 25.6, 21.6 | null | [(213.1, None, None), (176.7, None, None), (152.7, None, None), (135.6, None, None), (134.8, None, None), (134.3, None, None), (129.4, None, None), (127.8, None, None), (125.6, None, None), (124.6, None, None), (122.6, None, None), (121.5, None, None), (50.7, None, None), (40.4, None, None), (38.1, None, None), (33.5, ... | 36 | 20 | 22 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)Cc1ccccc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.15147363 0.6121094 0.38993757 0.7207032 ] | [0.40595484 0.60820315 0.84891508 0.73164067] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 8.0 Hz, 1H), 7.70 (d, J = 7.6 Hz, 1H), 7.50-7.46 (m, 6H), 7.42 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.34-7.27 (m, 4H), 7.27-7.19 (m, 9H), 7.05-7.01 (m, 2H), 3.50 (s, 2H), 3.49-3.42 (m, 1H), 2.34 (t, J = 7.2 Hz, 2H), 2.13 (dd, J = 15.2, 8.0 Hz, 1H), 2.08-2.01 (m, 2H), 1.91 (dd, J = 15.2, 6.0 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 7.85, 7.85), ('d', ['7.6Hz'], '1H', 7.7, 7.7), ('m', [], '6H', 7.5, 7.46), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.42, 7.42), ('m', [], '4H', 7.34, 7.27), ('m', [], '9H', 7.27, 7.19), ('m', [], '2H', 7.05, 7.01), ('s', [], '2H', 3.5, 3.5), ('m', [], '1H', 3.49, 3.42), ('t', ['7.2Hz'], '2H',... | 33 | 15 | 33 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)Cc1ccccc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.15147363 0.6121094 0.38993757 0.7207032 ] | [0.40595484 0.60820315 0.84891508 0.73164067] | 13C NMR | 100 MHz | CDCl3 | 207.2, 176.6, 152.4, 135.6, 134.7, 134.2, 134.0, 129.4, 129.3, 128.6, 127.8, 126.9, 125.7, 124.7, 122.6, 121.5, 49.9, 40.1, 39.5, 33.4, 21.5 | null | [(207.2, None, None), (176.6, None, None), (152.4, None, None), (135.6, None, None), (134.7, None, None), (134.2, None, None), (134.0, None, None), (129.4, None, None), (129.3, None, None), (128.6, None, None), (127.8, None, None), (126.9, None, None), (125.7, None, None), (124.7, None, None), (122.6, None, None), (121... | 37 | 21 | 21 |
10.1002_asia.201800150 | [Si](CC(CC(C)(C)C(=O)c1ccccc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.15147363 0.81640632 0.36784479 0.92109379] | [0.38551901 0.81171879 0.84946742 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 7.73-7.70 (m, 1H), 7.66-7.61 (m, 2H), 7.47-7.30 (m, 11H), 7.28-7.20 (m, 10H), 3.63-3.55 (m, 1H), 2.68 (dd, J = 14.4, 9.6 Hz, 1H), 2.20 (dd, J = 14.0, 3.6 Hz, 1H), 2.10 (dd, J = 14.8, 8.4 Hz, 1H) , 1.89 (dd, J = 15.2, 6.0 Hz, 1H), 1.14 (s, 3H), 1.07 (s, 3H) | null | [('m', [], '1H', 7.73, 7.7), ('m', [], '2H', 7.66, 7.61), ('m', [], '11H', 7.47, 7.3), ('m', [], '10H', 7.28, 7.2), ('m', [], '1H', 3.63, 3.55), ('dd', ['14.4Hz', '9.6Hz'], '1H', 2.68, 2.68), ('dd', ['14.0Hz', '3.6Hz'], '1H', 2.2, 2.2), ('dd', ['14.8Hz', '8.4Hz'], '1H', 2.1, 2.1), ('dd', ['15.2Hz', '6.0Hz'], '1H', 1.89... | 35 | 14 | 35 |
10.1002_asia.201800150 | [Si](CC(CC(C)(C)C(=O)c1ccccc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.15147363 0.81640632 0.36784479 0.92109379] | [0.38551901 0.81171879 0.84946742 0.89921878] | 13C NMR | 100 MHz | CDCl3 | 207.9, 177.0, 152.6, 138.3, 135.6, 134.8, 134.2, 130.7, 129.3, 127.8, 127.8, 127.7, 125.5, 124.4, 122.6, 121.4, 49.9, 47.8, 37.6, 26.6, 26.3, 23.8 | null | [(207.9, None, None), (177.0, None, None), (152.6, None, None), (138.3, None, None), (135.6, None, None), (134.8, None, None), (134.2, None, None), (130.7, None, None), (129.3, None, None), (127.8, None, None), (127.8, None, None), (127.7, None, None), (125.5, None, None), (124.4, None, None), (122.6, None, None), (121... | 38 | 21 | 22 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nc2ccc(OC)cc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 6 | 6 | [0.15105939 0.74140629 0.36812096 0.86640629] | [0.38551901 0.73750004 0.85057205 0.87968753] | 1H NMR | 400 MHz | CDCl3 | 7.80-7.76 (m, 2H), 7.71 (d, J = 9.2 Hz, 1H), 7.53-7.48 (m, 7H), 7.40-7.23 (m, 11H), 7.17 (d, J = 2.8 Hz, 1H), 7.01 (dd, J = 8.8, 2.4 Hz, 1H), 3.85 (s, 3H), 3.61-3.52 (m, 1H), 2.87-2.82 (m, 2H), 2.27-2.16 (m, 3H), 1.99 (dd, J = 15.2, 6.0 Hz, 1H) | null | [('m', [], '2H', 7.8, 7.76), ('d', ['9.2Hz'], '1H', 7.71, 7.71), ('m', [], '7H', 7.53, 7.48), ('m', [], '11H', 7.4, 7.23), ('d', ['2.8Hz'], '1H', 7.17, 7.17), ('dd', ['8.8Hz', '2.4Hz'], '1H', 7.01, 7.01), ('s', [], '3H', 3.85, 3.85), ('m', [], '1H', 3.61, 3.52), ('m', [], '2H', 2.87, 2.82), ('m', [], '3H', 2.27, 2.16),... | 33 | 14 | 33 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nc2ccc(OC)cc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 6 | 6 | [0.15105939 0.74140629 0.36812096 0.86640629] | [0.38551901 0.73750004 0.85057205 0.87968753] | 13C NMR | 100 MHz | CDCl3 | 199.3, 174.1, 157.4, 147.0, 136.7, 136.0, 135.6, 134.3, 132.9, 129.4, 128.4, 128.0, 127.8, 123.0, 114.9, 104.1, 55.8, 40.2, 36.2, 33.9, 21.7 | null | [(199.3, None, None), (174.1, None, None), (157.4, None, None), (147.0, None, None), (136.7, None, None), (136.0, None, None), (135.6, None, None), (134.3, None, None), (132.9, None, None), (129.4, None, None), (128.4, None, None), (128.0, None, None), (127.8, None, None), (123.0, None, None), (114.9, None, None), (104... | 37 | 21 | 21 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nccs1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.15105939 0.13066407 0.36812096 0.20546876] | [0.38441438 0.12617188 0.84836274 0.21328126] | 1H NMR | 400 MHz | CDCl3 | 7.80-7.76 (m, 2H), 7.54-7.48 (m, 8H), 7.41-7.34 (m, 5H), 7.34-7.29 (m, 6H), 7.03 (d, J = 3.2 Hz, 1H), 3.59-3.50 (m, 1H), 2.80-2.74 (m, 2H), 2.22-2.13 (m, 3H), 1.95 (dd, J = 15.2, 6.0 Hz, 1H) | null | [('m', [], '2H', 7.8, 7.76), ('m', [], '8H', 7.54, 7.48), ('m', [], '5H', 7.41, 7.34), ('m', [], '6H', 7.34, 7.29), ('d', ['3.2Hz'], '1H', 7.03, 7.03), ('m', [], '1H', 3.59, 3.5), ('m', [], '2H', 2.8, 2.74), ('m', [], '3H', 2.22, 2.13), ('dd', ['15.2Hz', '6.0Hz'], '1H', 1.95, 1.95)] | 29 | 12 | 29 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nccs1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.15105939 0.13066407 0.36812096 0.20546876] | [0.38441438 0.12617188 0.84836274 0.21328126] | 13C NMR | 100 MHz | CDCl3 | 199.4, 175.8, 141.8, 136.8, 135.6, 134.4, 132.9, 129.5, 128.5, 128.0, 127.9, 118.1, 39.2, 36.1, 34.3, 21.5 | null | [(199.4, None, None), (175.8, None, None), (141.8, None, None), (136.8, None, None), (135.6, None, None), (134.4, None, None), (132.9, None, None), (129.5, None, None), (128.5, None, None), (128.0, None, None), (127.9, None, None), (118.1, None, None), (39.2, None, None), (36.1, None, None), (34.3, None, None), (21.5, ... | 32 | 16 | 16 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nc(C)c(C)s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.15147363 0.29765626 0.36784479 0.38671879] | [0.38551901 0.29257815 0.84836274 0.3980469 ] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.82 (m, 2H), 7.56-7.51 (m, 6H), 7.45-7.31 (m, 12H), 3.46-3.37 (m, 1H), 2.87-2.81 (m, 2H), 2.20-2.05 (m, 3H), 2.18 (s, 3H), 2.15 (s, 3H), 1.91 (dd, J = 15.2, 5.6 Hz, 1H) | null | [('m', [], '2H', 7.86, 7.82), ('m', [], '6H', 7.56, 7.51), ('m', [], '12H', 7.45, 7.31), ('m', [], '1H', 3.46, 3.37), ('m', [], '2H', 2.87, 2.81), ('m', [], '3H', 2.2, 2.05), ('s', [], '3H', 2.18, 2.18), ('s', [], '3H', 2.15, 2.15), ('dd', ['15.2Hz', '5.6Hz'], '1H', 1.91, 1.91)] | 33 | 12 | 33 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nc(C)c(C)s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.15147363 0.29765626 0.36784479 0.38671879] | [0.38551901 0.29257815 0.84836274 0.3980469 ] | 13C NMR | 100 MHz | CDCl3 | 199.6, 170.8, 146.7, 136.8, 135.7, 134.6, 132.8, 129.3, 128.4, 128.0, 127.7, 124.9, 39.5, 36.4, 34.5, 22.2, 14.5, 11.2 | null | [(199.6, None, None), (170.8, None, None), (146.7, None, None), (136.8, None, None), (135.7, None, None), (134.6, None, None), (132.8, None, None), (129.3, None, None), (128.4, None, None), (128.0, None, None), (127.7, None, None), (124.9, None, None), (39.5, None, None), (36.4, None, None), (34.5, None, None), (22.2, ... | 34 | 18 | 18 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nccn1C)(c1ccccc1)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.15119747 0.46484379 0.36784479 0.53984378] | [0.38551901 0.45937501 0.84836274 0.54609379] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.81 (m, 2H), 7.56-7.51 (m, 1H), 7.44-7.39 (m, 8H), 7.36-7.31 (m, 3H), 7.29-7.24 (m, 6H), 6.92 (s, 1H), 6.44 (d, J = 1.2 Hz, 1H), 3.32-3.22 (m, 1H), 3.06-2.90 (m, 1H), 2.96 (s, 3H), 2.76-2.67 (m, 1H), 2.42-2.34 (m, 1H), 2.30-2.23 (m, 1H), 2.20-2.12 (m, 1H), 1.90-1.84 (m, 1H) | null | [('m', [], '2H', 7.85, 7.81), ('m', [], '1H', 7.56, 7.51), ('m', [], '8H', 7.44, 7.39), ('m', [], '3H', 7.36, 7.31), ('m', [], '6H', 7.29, 7.24), ('s', [], '1H', 6.92, 6.92), ('d', ['1.2Hz'], '1H', 6.44, 6.44), ('m', [], '1H', 3.32, 3.22), ('m', [], '1H', 3.06, 2.9), ('s', [], '3H', 2.96, 2.96), ('m', [], '1H', 2.76, 2... | 32 | 13 | 32 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nccn1C)(c1ccccc1)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.15119747 0.46484379 0.36784479 0.53984378] | [0.38551901 0.45937501 0.84836274 0.54609379] | 13C NMR | 100 MHz | CDCl3 | 199.5, 150.4, 136.2, 135.0, 134.0, 132.6, 128.9, 128.1, 127.6, 127.4, 126.7, 119.4, 34.7, 32.3, 31.8, 30.4, 18.0 | null | [(199.5, None, None), (150.4, None, None), (136.2, None, None), (135.0, None, None), (134.0, None, None), (132.6, None, None), (128.9, None, None), (128.1, None, None), (127.6, None, None), (127.4, None, None), (126.7, None, None), (119.4, None, None), (34.7, None, None), (32.3, None, None), (31.8, None, None), (30.4, ... | 33 | 17 | 17 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1ccccn1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.15105939 0.65000006 0.36812096 0.73125003] | [0.38551901 0.64453125 0.85057205 0.75078128] | 1H NMR | 400 MHz | CDCl3 | 8.46-8.43 (m, 1H), 7.77-7.73 (m, 2H), 7.49 (m, 1H), 7.47-7.43 (m, 6H), 7.40-7.25 (m, 12H), 6.95 (ddd, J = 7.6, 4.8, 1.2 Hz, 1H), 6.79-6.75 (m, 1H), 3.20-3.11 (m, 1H), 2.74-2.58 (m, 2H), 2.28-2.05 (m, 3H), 1.87 (dd, J = 15.2, 5.2 Hz, 1H) | null | [('m', [], '1H', 8.46, 8.43), ('m', [], '2H', 7.77, 7.73), ('m', [], '1H', 7.49, 7.49), ('m', [], '6H', 7.47, 7.43), ('m', [], '12H', 7.4, 7.25), ('ddd', ['7.6Hz', '4.8Hz', '1.2Hz'], '1H', 6.95, 6.95), ('m', [], '1H', 6.79, 6.75), ('m', [], '1H', 3.2, 3.11), ('m', [], '2H', 2.74, 2.58), ('m', [], '3H', 2.28, 2.05), ('d... | 31 | 14 | 31 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1ccccn1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.15105939 0.65000006 0.36812096 0.73125003] | [0.38551901 0.64453125 0.85057205 0.75078128] | 13C NMR | 100 MHz | CDCl3 | 200.0, 164.6, 149.2, 136.8, 136.0, 135.6, 135.0, 132.8, 129.2, 128.4, 128.0, 127.7, 123.1, 121.3, 42.8, 36.6, 34.0, 20.1 | null | [(200.0, None, None), (164.6, None, None), (149.2, None, None), (136.8, None, None), (136.0, None, None), (135.6, None, None), (135.0, None, None), (132.8, None, None), (129.2, None, None), (128.4, None, None), (128.0, None, None), (127.7, None, None), (123.1, None, None), (121.3, None, None), (42.8, None, None), (36.6... | 34 | 18 | 18 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1ccncc1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.14332691 0.83750006 0.35983617 0.92500004] | [0.37778655 0.82968756 0.84836274 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 8.34-8.30 (m, 2H), 7.74-7.71 (m, 2H), 7.53-7.48 (m, 1H), 7.46-7.43 (m, 6H), 7.41-7.35 (m, 5H), 7.33-7.28 (m, 6H), 6.92-6.89 (m, 2H), 2.99-2.90 (m, 1H), 2.69-2.52 (m, 2H), 2.17-2.07 (m, 1H), 2.06-1.96 (m, 1H), 1.92 (dd, J = 15.2, 6.0 Hz, 1H), 1.84 (dd, J = 15.2, 8.0 Hz, 1H) | null | [('m', [], '2H', 8.34, 8.3), ('m', [], '2H', 7.74, 7.71), ('m', [], '1H', 7.53, 7.48), ('m', [], '6H', 7.46, 7.43), ('m', [], '5H', 7.41, 7.35), ('m', [], '6H', 7.33, 7.28), ('m', [], '2H', 6.92, 6.89), ('m', [], '1H', 2.99, 2.9), ('m', [], '2H', 2.69, 2.52), ('m', [], '1H', 2.17, 2.07), ('m', [], '1H', 2.06, 1.96), ('... | 31 | 12 | 31 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1ccncc1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 7 | 7 | [0.14332691 0.83750006 0.35983617 0.92500004] | [0.37778655 0.82968756 0.84836274 0.89843757] | 13C NMR | 100 MHz | CDCl3 | 199.4, 155.1, 149.7, 136.7, 135.6, 134.5, 133.0, 129.6, 128.5, 127.9, 127.9, 123.1, 40.6, 36.3, 34.1, 21.4 | null | [(199.4, None, None), (155.1, None, None), (149.7, None, None), (136.7, None, None), (135.6, None, None), (134.5, None, None), (133.0, None, None), (129.6, None, None), (128.5, None, None), (127.9, None, None), (127.9, None, None), (123.1, None, None), (40.6, None, None), (36.3, None, None), (34.1, None, None), (21.4, ... | 34 | 16 | 16 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nc2ccccc2s1)(C(C)C)(C(C)C)C(C)C | 8 | 8 | [0.15036899 0.62656256 0.3567984 0.72968754] | [0.37336799 0.62656256 0.84836274 0.73203131] | 1H NMR | 400 MHz | CDCl3 | 7.96-7.94 (m, 1H), 7.87-7.83 (m, 3H), 7.53-7.48 (m, 1H), 7.45 (ddd, J = 8.0, 7.2, 1.2 Hz, 1H), 7.41-7.33 (m, 3H), 3.55-3.47 (m, 1H), 3.02-2.86 (m, 2H), 2.40-2.31 (m, 1H), 2.28-2.18 (m, 1H), 1.41 (dd, J = 15.2, 7.6 Hz, 1H), 1.20 (dd, J = 15.2, 6.0 Hz, 1H), 1.07-1.04 (m, 12H), 1.00-0.96 (m, 9H) | null | [('m', [], '1H', 7.96, 7.94), ('m', [], '3H', 7.87, 7.83), ('m', [], '1H', 7.53, 7.48), ('ddd', ['8.0Hz', '7.2Hz', '1.2Hz'], '1H', 7.45, 7.45), ('m', [], '3H', 7.41, 7.33), ('m', [], '1H', 3.55, 3.47), ('m', [], '2H', 3.02, 2.86), ('m', [], '1H', 2.4, 2.31), ('m', [], '1H', 2.28, 2.18), ('dd', ['15.2Hz', '7.6Hz'], '1H'... | 37 | 13 | 37 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccc1)c1nc2ccccc2s1)(C(C)C)(C(C)C)C(C)C | 8 | 8 | [0.15036899 0.62656256 0.3567984 0.72968754] | [0.37336799 0.62656256 0.84836274 0.73203131] | 13C NMR | 100 MHz | CDCl3 | 199.4, 178.0, 152.9, 136.8, 134.7, 132.9, 128.5, 128.0, 125.9, 124.7, 122.7, 121.7, 40.5, 36.4, 34.4, 18.9, 18.8, 18.2, 11.4 | null | [(199.4, None, None), (178.0, None, None), (152.9, None, None), (136.8, None, None), (134.7, None, None), (132.9, None, None), (128.5, None, None), (128.0, None, None), (125.9, None, None), (124.7, None, None), (122.7, None, None), (121.7, None, None), (40.5, None, None), (36.4, None, None), (34.4, None, None), (18.9, ... | 27 | 18 | 19 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1cccs1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 8 | 8 | [0.15133554 0.82968756 0.36342623 0.93281254] | [0.38110047 0.82968756 0.84836274 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 8.4 Hz, 1H), 7.73-7.69 (m, 1H), 7.58-7.53 (m, 2H), 7.52-7.48 (m, 7H), 7.42-7.38 (m, 1H), 7.34-7.20 (m, 9H), 7.02 (dd, J = 4.8, 3.6 Hz, 1H), 3.65-3.57 (m, 1H), 2.82-2.76 (m, 2H), 2.30-2.15 (m, 3H), 2.00 (dd, J = 14.8, 6.0 Hz, 1H) | null | [('d', ['8.4Hz'], '1H', 7.85, 7.85), ('m', [], '1H', 7.73, 7.69), ('m', [], '2H', 7.58, 7.53), ('m', [], '7H', 7.52, 7.48), ('m', [], '1H', 7.42, 7.38), ('m', [], '9H', 7.34, 7.2), ('dd', ['4.8Hz', '3.6Hz'], '1H', 7.02, 7.02), ('m', [], '1H', 3.65, 3.57), ('m', [], '2H', 2.82, 2.76), ('m', [], '3H', 2.3, 2.15), ('dd', ... | 29 | 14 | 29 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1cccs1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 8 | 8 | [0.15133554 0.82968756 0.36342623 0.93281254] | [0.38110047 0.82968756 0.84836274 0.89843757] | 13C NMR | 100 MHz | CDCl3 | 192.1, 176.7, 152.3, 144.0, 136.1, 135.6, 134.2, 133.4, 131.9, 129.4, 128.1, 127.8, 125.8, 124.8, 122.6, 121.5, 40.3, 36.9, 34.2, 21.7 | null | [(192.1, None, None), (176.7, None, None), (152.3, None, None), (144.0, None, None), (136.1, None, None), (135.6, None, None), (134.2, None, None), (133.4, None, None), (131.9, None, None), (129.4, None, None), (128.1, None, None), (127.8, None, None), (125.8, None, None), (124.8, None, None), (122.6, None, None), (121... | 34 | 20 | 20 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccco1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.1509213 0.20390626 0.36397857 0.30781251] | [0.37778655 0.20000001 0.84836274 0.32421875] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 8.0 Hz, 1H), 7.70 (d, J = 8.0 Hz, 1H), 7.51-7.46 (m, 6H), 7.41 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.34-7.21 (m, 11H), 7.02 (d, J = 7.6 Hz, 1H), 6.44 (dd, J = 3.6, 2.0 Hz, 1H), 3.66-3.57 (m, 1H), 2.74-2.69 (m, 2H), 2.27-2.16 (m, 3H), 2.00 (dd, J = 15.2, 5.6 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 7.86, 7.86), ('d', ['8.0Hz'], '1H', 7.7, 7.7), ('m', [], '6H', 7.51, 7.46), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.41, 7.41), ('m', [], '11H', 7.34, 7.21), ('d', ['7.6Hz'], '1H', 7.02, 7.02), ('dd', ['3.6Hz', '2.0Hz'], '1H', 6.44, 6.44), ('m', [], '1H', 3.66, 3.57), ('m', [], '2H', 2.74, 2... | 29 | 14 | 29 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccco1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.1509213 0.20390626 0.36397857 0.30781251] | [0.37778655 0.20000001 0.84836274 0.32421875] | 13C NMR | 100 MHz | CDCl3 | 187.8, 176.4, 151.9, 145.7, 135.1, 134.0, 133.6, 128.9, 127.3, 125.4, 124.4, 122.0, 121.0, 116.6, 111.6, 39.8, 35.5, 33.2, 21.1 | null | [(187.8, None, None), (176.4, None, None), (151.9, None, None), (145.7, None, None), (135.1, None, None), (134.0, None, None), (133.6, None, None), (128.9, None, None), (127.3, None, None), (125.4, None, None), (124.4, None, None), (122.0, None, None), (121.0, None, None), (116.6, None, None), (111.6, None, None), (39.... | 34 | 20 | 19 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccn1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.15147363 0.40390627 0.36784479 0.50859378] | [0.38441438 0.40390627 0.84836274 0.51015626] | 1H NMR | 400 MHz | CDCl3 | 8.56-8.53 (m, 1H), 7.92-7.88 (m, 1H), 7.82-7.78 (m, 1H), 7.75 (ddd, J = 9.6, 7.6, 2.0 Hz, 1H), 7.67-7.70 (m, 1H), 7.53-7.48 (m, 6H), 7.41-7.35 (m, 3H), 7.31-7.20 (m, 9H), 3.67-3.58 (m, 1H), 3.23-3.08 (m, 2H), 2.31-2.16 (m, 3H), 2.03 (dd, J = 15.2, 6.0 Hz, 1H) | null | [('m', [], '1H', 8.56, 8.53), ('m', [], '1H', 7.92, 7.88), ('m', [], '1H', 7.82, 7.78), ('ddd', ['9.6Hz', '7.6Hz', '2.0Hz'], '1H', 7.75, 7.75), ('m', [], '1H', 7.7, 7.67), ('m', [], '6H', 7.53, 7.48), ('m', [], '3H', 7.41, 7.35), ('m', [], '9H', 7.31, 7.2), ('m', [], '1H', 3.67, 3.58), ('m', [], '2H', 3.23, 3.08), ('m'... | 30 | 15 | 30 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccn1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.15147363 0.40390627 0.36784479 0.50859378] | [0.38441438 0.40390627 0.84836274 0.51015626] | 13C NMR | 100 MHz | CDCl3 | 200.9, 176.6, 153.2, 152.9, 148.8, 136.7, 135.6, 134.9, 134.4, 129.3, 127.7, 126.9, 125.5, 124.4, 122.7, 121.6, 121.4, 40.4, 35.4, 33.7, 21.6 | null | [(200.9, None, None), (176.6, None, None), (153.2, None, None), (152.9, None, None), (148.8, None, None), (136.7, None, None), (135.6, None, None), (134.9, None, None), (134.4, None, None), (129.3, None, None), (127.7, None, None), (126.9, None, None), (125.5, None, None), (124.4, None, None), (122.7, None, None), (121... | 35 | 21 | 21 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccn1)c1nccs1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.15119747 0.61250004 0.36784479 0.68750007] | [0.38441438 0.60820315 0.84725811 0.69492193] | 1H NMR | 400 MHz | CDCl3 | 8.59-8.57 (m, 1H), 7.94-7.90 (m, 1H), 7.77 (ddd, J = 8.0, 8.0, 1.6 Hz, 1H), 7.51-7.47 (m, 7H), 7.40 (ddd, J = 7.6, 4.8, 1.2 Hz, 1H), 7.38-7.27 (m, 9H), 6.99 (d, J = 3.2 Hz, 1H), 3.59-3.51 (m, 1H), 3.15-2.99 (m, 2H), 2.21-2.12 (m, 3H), 1.97 (dd, J = 14.8, 6.0 Hz, 1H) | null | [('m', [], '1H', 8.59, 8.57), ('m', [], '1H', 7.94, 7.9), ('ddd', ['8.0Hz', '8.0Hz', '1.6Hz'], '1H', 7.77, 7.77), ('m', [], '7H', 7.51, 7.47), ('ddd', ['7.6Hz', '4.8Hz', '1.2Hz'], '1H', 7.4, 7.4), ('m', [], '9H', 7.38, 7.27), ('d', ['3.2Hz'], '1H', 6.99, 6.99), ('m', [], '1H', 3.59, 3.51), ('m', [], '2H', 3.15, 2.99), ... | 28 | 13 | 28 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccn1)c1nccs1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.15119747 0.61250004 0.36784479 0.68750007] | [0.38441438 0.60820315 0.84725811 0.69492193] | 13C NMR | 100 MHz | CDCl3 | 201.0, 175.7, 153.2, 148.8, 141.9, 136.7, 135.7, 134.5, 129.4, 127.8, 126.9, 121.6, 117.8, 39.2, 35.3, 34.0, 21.4 | null | [(201.0, None, None), (175.7, None, None), (153.2, None, None), (148.8, None, None), (141.9, None, None), (136.7, None, None), (135.7, None, None), (134.5, None, None), (129.4, None, None), (127.8, None, None), (126.9, None, None), (121.6, None, None), (117.8, None, None), (39.2, None, None), (35.3, None, None), (34.0,... | 31 | 17 | 17 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccn1)c1nccn1C)(c1ccccc1)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.1509213 0.79921876 0.36839711 0.87109382] | [0.38441438 0.79296882 0.84836274 0.88046881] | 1H NMR | 400 MHz | CDCl3 | 8.33 (d, J = 2.8 Hz, 1H), 7.35-7.32 (m, 6H), 7.26-7.22 (m, 3H), 7.19-7.14 (m, 7H), 6.96 (s, 1H), 6.86 (s, 1H), 6.82 (dd, J = 5.2, 3.2 Hz, 1H), 6.62 (d, J = 5.2 Hz, 1H), 3.82 (s, 3H), 3.05-3.00 (m, 1H), 2.88-2.81 (m, 1H), 2.77-2.71 (m, 1H), 2.19-2.12 (m, 1H), 2.06 (dd, J = 10.0, 6.0 Hz, 1H), 2.02-1.95 (m, 1H), 1.79 (dd,... | null | [('d', ['2.8Hz'], '1H', 8.33, 8.33), ('m', [], '6H', 7.35, 7.32), ('m', [], '3H', 7.26, 7.22), ('m', [], '7H', 7.19, 7.14), ('s', [], '1H', 6.96, 6.96), ('s', [], '1H', 6.86, 6.86), ('dd', ['5.2Hz', '3.2Hz'], '1H', 6.82, 6.82), ('d', ['5.2Hz'], '1H', 6.62, 6.62), ('s', [], '3H', 3.82, 3.82), ('m', [], '1H', 3.05, 3.0),... | 31 | 14 | 31 |
10.1002_asia.201800150 | [Si](CC(CCC(=O)c1ccccn1)c1nccn1C)(c1ccccc1)(c1ccccc1)c1ccccc1 | 9 | 9 | [0.1509213 0.79921876 0.36839711 0.87109382] | [0.38441438 0.79296882 0.84836274 0.88046881] | 13C NMR | 151 MHz | CDCl3 | 192.5, 164.3, 149.3, 145.7, 142.9, 135.6, 135.1, 129.1, 128.7, 127.6, 126.6, 123.3, 121.1, 42.7, 37.0, 36.1, 33.6, 19.9 | null | [(192.5, None, None), (164.3, None, None), (149.3, None, None), (145.7, None, None), (142.9, None, None), (135.6, None, None), (135.1, None, None), (129.1, None, None), (128.7, None, None), (127.6, None, None), (126.6, None, None), (123.3, None, None), (121.1, None, None), (42.7, None, None), (37.0, None, None), (36.1,... | 32 | 18 | 18 |
10.1002_asia.201800150 | [Si](CC(CCCC(=O)c1ccccc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 10 | 10 | [0.15133554 0.19033205 0.38938526 0.29882814] | [0.40623099 0.18183594 0.85057205 0.30566406] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.84 (m, 1H), 7.84-7.80 (m, 2H), 7.72 (d, J = 8.0 Hz, 1H), 7.54-7.50 (m, 7H), 7.43-7.37 (m, 3H), 7.34-7.24 (m, 10H), 3.55-3.47 (m, 1H), 2.84-2.75 (m, 1H), 2.72-2.63 (m, 1H), 2.13 (dd, J = 15.2, 7.2 Hz, 1H), 1.98 (dd, J = 14.8, 6.8 Hz, 1H), 1.95-1.77 (m, 2H), 1.67-1.58 (m, 2H) | null | [('m', [], '1H', 7.88, 7.84), ('m', [], '2H', 7.84, 7.8), ('d', ['8.0Hz'], '1H', 7.72, 7.72), ('m', [], '7H', 7.54, 7.5), ('m', [], '3H', 7.43, 7.37), ('m', [], '10H', 7.34, 7.24), ('m', [], '1H', 3.55, 3.47), ('m', [], '1H', 2.84, 2.75), ('m', [], '1H', 2.72, 2.63), ('dd', ['15.2Hz', '7.2Hz'], '1H', 2.13, 2.13), ('dd'... | 33 | 15 | 33 |
10.1002_asia.201800150 | [Si](CC(CCCC(=O)c1ccccc1)c1nc2ccccc2s1)(c1ccccc1)(c1ccccc1)c1ccccc1 | 10 | 10 | [0.15133554 0.19033205 0.38938526 0.29882814] | [0.40623099 0.18183594 0.85057205 0.30566406] | 13C NMR | 100 MHz | CDCl3 | 199.8, 177.2, 152.8, 136.8, 135.6, 134.8, 134.4, 132.9, 129.4, 128.5, 128.0, 127.8, 125.6, 124.5, 122.6, 121.4, 40.7, 38.8, 38.0, 21.9, 21.4 | null | [(199.8, None, None), (177.2, None, None), (152.8, None, None), (136.8, None, None), (135.6, None, None), (134.8, None, None), (134.4, None, None), (132.9, None, None), (129.4, None, None), (128.5, None, None), (128.0, None, None), (127.8, None, None), (125.6, None, None), (124.5, None, None), (122.6, None, None), (121... | 37 | 21 | 21 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccccc2)cc1 | 11 | 11 | [0.05781825 0.08115235 0.2661535 0.14794923] | [0.275 0.07441407 0.94025745 0.16816407] | 1H NMR | 400 MHz | CDCl3 | 7.99-7.93 (m, 2H), 7.60-7.51 (m, 1H), 7.49-7.41 (m, 2H), 7.21-7.14 (m, 2H), 6.84 (d, J = 8.6 Hz, 2H), 3.79 (s, 3H), 3.30-3.25 (m, 2H), 3.04-2.99 (m, 2H) | null | [('m', [], '2H', 7.99, 7.93), ('m', [], '1H', 7.6, 7.51), ('m', [], '2H', 7.49, 7.41), ('m', [], '2H', 7.21, 7.14), ('d', ['8.6Hz'], '2H', 6.84, 6.84), ('s', [], '3H', 3.79, 3.79), ('m', [], '2H', 3.3, 3.25), ('m', [], '2H', 3.04, 2.99)] | 16 | 8 | 16 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccccc2)cc1 | 11 | 11 | [0.05781825 0.08115235 0.2661535 0.14794923] | [0.275 0.07441407 0.94025745 0.16816407] | 13C NMR | 100 MHz | CDCl3 | 199.4, 157.9, 136.8, 133.3, 133.0, 129.3, 128.6, 128.0, 113.9, 55.2, 40.7, 29.2 | null | [(199.4, None, None), (157.9, None, None), (136.8, None, None), (133.3, None, None), (133.0, None, None), (129.3, None, None), (128.6, None, None), (128.0, None, None), (113.9, None, None), (55.2, None, None), (40.7, None, None), (29.2, None, None)] | 16 | 12 | 12 |
10.1021_acscatal.1c04732 | Cc1ccc(CCC(=O)c2ccccc2)cc1 | 11 | 11 | [0.05762868 0.31660159 0.24669119 0.37910157] | [0.24441638 0.30937501 0.94025745 0.40351563] | 1H NMR | 400 MHz | CDCl3 | 7.99-7.93 (m, 2H), 7.56 (t, J = 7.4 Hz, 1H), 7.49-7.41 (m, 2H), 7.18-7.09 (m, 4H), 3.31-3.26 (m, 2H), 3.03 (t, J = 7.7 Hz, 2H), 2.33 (s, 3H) | null | [('m', [], '2H', 7.99, 7.93), ('t', ['7.4Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.49, 7.41), ('m', [], '4H', 7.18, 7.09), ('m', [], '2H', 3.31, 3.26), ('t', ['7.7Hz'], '2H', 3.03, 3.03), ('s', [], '3H', 2.33, 2.33)] | 16 | 8 | 16 |
10.1021_acscatal.1c04732 | Cc1ccc(CCC(=O)c2ccccc2)cc1 | 11 | 11 | [0.05762868 0.31660159 0.24669119 0.37910157] | [0.24441638 0.30937501 0.94025745 0.40351563] | 13C NMR | 100 MHz | CDCl3 | 199.3, 138.2, 136.9, 135.6, 133.0, 129.2, 128.6, 128.3, 128.0, 40.6, 29.7, 21.0 | null | [(199.3, None, None), (138.2, None, None), (136.9, None, None), (135.6, None, None), (133.0, None, None), (129.2, None, None), (128.6, None, None), (128.3, None, None), (128.0, None, None), (40.6, None, None), (29.7, None, None), (21.0, None, None)] | 16 | 12 | 12 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc(N)cc2)cc1 | 12 | 12 | [0.05946117 0.42109376 0.31215536 0.4914063 ] | [0.05358456 0.41328126 0.94126842 0.66484378] | 1H NMR | 400 MHz | CDCl3 | 7.68 (d, J = 8.8 Hz, 2H), 7.15 (d, J = 8.7 Hz, 2H), 6.81 (d, J = 8.7 Hz, 2H), 6.56 (d, J = 8.8 Hz, 2H), 3.69 (s, 3H), 3.11-3.04 (m, 2H), 2.81 (t, J = 7.5 Hz, 2H) | null | [('d', ['8.8Hz'], '2H', 7.68, 7.68), ('d', ['8.7Hz'], '2H', 7.15, 7.15), ('d', ['8.7Hz'], '2H', 6.81, 6.81), ('d', ['8.8Hz'], '2H', 6.56, 6.56), ('s', [], '3H', 3.69, 3.69), ('m', [], '2H', 3.11, 3.04), ('t', ['7.5Hz'], '2H', 2.81, 2.81)] | 17 | 8 | 15 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc(N)cc2)cc1 | 12 | 12 | [0.05946117 0.42109376 0.31215536 0.4914063 ] | [0.05358456 0.41328126 0.94126842 0.66484378] | 13C NMR | 100 MHz | DMSO-d6 | 196.7, 157.6, 153.5, 133.6, 130.5, 129.5, 124.8, 113.8, 112.9, 55.1, 29.4, 26.0 | null | [(196.7, None, None), (157.6, None, None), (153.5, None, None), (133.6, None, None), (130.5, None, None), (129.5, None, None), (124.8, None, None), (113.8, None, None), (112.9, None, None), (55.1, None, None), (29.4, None, None), (26.0, None, None)] | 16 | 12 | 12 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc(OC)cc2)cc1 | 12 | 12 | [0.05990349 0.68203127 0.3065947 0.7492188 ] | [0.05560662 0.67500005 0.94126842 0.92421877] | 1H NMR | 400 MHz | CDCl3 | 7.97-7.91 (m, 2H), 7.20-7.14 (m, 2H), 6.95-6.89 (m, 2H), 6.87-6.81 (m, 2H), 3.86 (s, 3H), 3.79 (s, 3H), 3.24-3.19 (m, 2H), 3.03-2.97 (m, 2H) | null | [('m', [], '2H', 7.97, 7.91), ('m', [], '2H', 7.2, 7.14), ('m', [], '2H', 6.95, 6.89), ('m', [], '2H', 6.87, 6.81), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.79, 3.79), ('m', [], '2H', 3.24, 3.19), ('m', [], '2H', 3.03, 2.97)] | 18 | 8 | 18 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc(OC)cc2)cc1 | 12 | 12 | [0.05990349 0.68203127 0.3065947 0.7492188 ] | [0.05560662 0.67500005 0.94126842 0.92421877] | 13C NMR | 100 MHz | CDCl3 | 198.0, 163.4, 157.9, 133.4, 130.3, 129.9, 129.3, 113.8, 113.7, 55.4, 55.2, 40.3, 29.4 | null | [(198.0, None, None), (163.4, None, None), (157.9, None, None), (133.4, None, None), (130.3, None, None), (129.9, None, None), (129.3, None, None), (113.8, None, None), (113.7, None, None), (55.4, None, None), (55.2, None, None), (40.3, None, None), (29.4, None, None)] | 17 | 13 | 13 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc(C)cc2)cc1 | 13 | 13 | [0.05946117 0.05517579 0.28586858 0.12275391] | [0.05510111 0.04902344 0.94025745 0.32265627] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 8.2 Hz, 2H), 7.25 (d, J = 8.2 Hz, 2H), 7.17 (d, J = 8.7 Hz, 2H), 6.85 (d, J = 8.7 Hz, 2H), 3.79 (s, 3H), 3.27-3.22 (m, 2H), 3.03-2.98 (m, 2H), 2.41 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.86, 7.86), ('d', ['8.2Hz'], '2H', 7.25, 7.25), ('d', ['8.7Hz'], '2H', 7.17, 7.17), ('d', ['8.7Hz'], '2H', 6.85, 6.85), ('s', [], '3H', 3.79, 3.79), ('m', [], '2H', 3.27, 3.22), ('m', [], '2H', 3.03, 2.98), ('s', [], '3H', 2.41, 2.41)] | 18 | 8 | 18 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc(C)cc2)cc1 | 13 | 13 | [0.05946117 0.05517579 0.28586858 0.12275391] | [0.05510111 0.04902344 0.94025745 0.32265627] | 13C NMR | 100 MHz | CDCl3 | 198.9, 157.9, 143.7, 134.3, 133.3, 129.3, 129.2, 128.1, 113.8, 55.2, 40.5, 29.3, 21.6 | null | [(198.9, None, None), (157.9, None, None), (143.7, None, None), (134.3, None, None), (133.3, None, None), (129.3, None, None), (129.2, None, None), (128.1, None, None), (113.8, None, None), (55.2, None, None), (40.5, None, None), (29.3, None, None), (21.6, None, None)] | 17 | 13 | 13 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc(Cl)cc2)cc1 | 13 | 13 | [0.05971393 0.34218752 0.2982537 0.41015629] | [0.05560662 0.33593754 0.94076289 0.5851563 ] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J = 8.6 Hz, 2H), 7.41 (d, J = 8.6 Hz, 2H), 7.17 (d, J = 8.6 Hz, 2H), 6.85 (d, J = 8.6 Hz, 2H), 3.78 (s, 3H), 3.26-3.20 (m, 2H), 3.03-2.97 (m, 2H) | null | [('d', ['8.6Hz'], '2H', 7.88, 7.88), ('d', ['8.6Hz'], '2H', 7.41, 7.41), ('d', ['8.6Hz'], '2H', 7.17, 7.17), ('d', ['8.6Hz'], '2H', 6.85, 6.85), ('s', [], '3H', 3.78, 3.78), ('m', [], '2H', 3.26, 3.2), ('m', [], '2H', 3.03, 2.97)] | 15 | 7 | 15 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc(Cl)cc2)cc1 | 13 | 13 | [0.05971393 0.34218752 0.2982537 0.41015629] | [0.05560662 0.33593754 0.94076289 0.5851563 ] | 13C NMR | 100 MHz | CDCl3 | 197.9, 157.9, 139.2, 135.0, 132.9, 129.3, 129.2, 128.7, 113.8, 55.1, 40.5, 29.0 | null | [(197.9, None, None), (157.9, None, None), (139.2, None, None), (135.0, None, None), (132.9, None, None), (129.3, None, None), (129.2, None, None), (128.7, None, None), (113.8, None, None), (55.1, None, None), (40.5, None, None), (29.0, None, None)] | 16 | 12 | 12 |
10.1021_acscatal.1c04732 | CCCCCCCC(=O)c1ccc(OC)cc1 | 13 | 13 | [0.05908204 0.86484381 0.30431987 0.93203127] | [0.31847429 0.85781252 0.93924638 0.92656253] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 8.7 Hz, 2H), 6.92 (d, J = 8.7 Hz, 2H), 3.85 (s, 3H), 2.89 (t, J = 7.5 Hz, 2H), 1.75-1.66 (m, 2H), 1.40-1.21 (m, 8H), 0.87 (t, J = 7.0 Hz, 3H) | null | [('d', ['8.7Hz'], '2H', 7.95, 7.95), ('d', ['8.7Hz'], '2H', 6.92, 6.92), ('s', [], '3H', 3.85, 3.85), ('t', ['7.5Hz'], '2H', 2.89, 2.89), ('m', [], '2H', 1.75, 1.66), ('m', [], '8H', 1.4, 1.21), ('t', ['7.0Hz'], '3H', 0.87, 0.87)] | 22 | 10 | 22 |
10.1021_acscatal.1c04732 | CCCCCCCC(=O)c1ccc(OC)cc1 | 13 | 13 | [0.05908204 0.86484381 0.30431987 0.93203127] | [0.31847429 0.85781252 0.93924638 0.92656253] | 13C NMR | 100 MHz | CDCl3 | 199.2, 163.2, 130.3, 130.1, 113.6, 55.4, 38.3, 31.7, 29.4, 29.1, 24.6, 22.6, 14.0 | null | [(199.2, None, None), (163.2, None, None), (130.3, None, None), (130.1, None, None), (113.6, None, None), (55.4, None, None), (38.3, None, None), (31.7, None, None), (29.4, None, None), (29.1, None, None), (24.6, None, None), (22.6, None, None), (14.0, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.1c04732 | CCC(=O)CCc1ccccc1 | 14 | 14 | [0.05933479 0.73515628 0.20397519 0.79765628] | [0.31215536 0.44062501 0.94329046 0.53437505] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.26 (m, 2H), 7.24-7.14 (m, 3H), 2.94-2.87 (m, 2H), 2.77-2.71 (m, 2H), 2.41 (q, J = 7.3 Hz, 2H), 1.05 (t, J = 7.3 Hz, 3H) | null | [('m', [], '2H', 7.29, 7.26), ('m', [], '3H', 7.24, 7.14), ('m', [], '2H', 2.94, 2.87), ('m', [], '2H', 2.77, 2.71), ('q', ['7.3Hz'], '2H', 2.41, 2.41), ('t', ['7.3Hz'], '3H', 1.05, 1.05)] | 14 | 7 | 14 |
10.1021_acscatal.1c04732 | CCC(=O)CCc1ccccc1 | 14 | 14 | [0.05933479 0.73515628 0.20397519 0.79765628] | [0.31215536 0.44062501 0.94329046 0.53437505] | 13C NMR | 100 MHz | CDCl3 | 210.7, 141.1, 128.5, 128.3, 126.1, 43.9, 36.1, 29.8, 7.8 | null | [(210.7, None, None), (141.1, None, None), (128.5, None, None), (128.3, None, None), (126.1, None, None), (43.9, None, None), (36.1, None, None), (29.8, None, None), (7.8, None, None)] | 11 | 9 | 9 |
10.1021_acscatal.1c04732 | COc1ccc(CCCC(=O)CC(C)C)cc1 | 15 | 15 | [0.05958755 0.05595703 0.28258273 0.1006836 ] | [0.05510111 0.04863281 0.94227949 0.29843752] | 1H NMR | 400 MHz | CDCl3 | 7.08 (d, J = 8.6 Hz, 2H), 6.83 (d, J = 8.6 Hz, 2H), 3.79 (s, 3H), 2.55 (t, J = 7.5 Hz, 2H), 2.37 (t, J = 7.4 Hz, 2H), 2.25 (d, J = 6.7 Hz, 2H), 2.16-2.07 (m, 1H), 1.86 (pentet, J = 7.5 Hz, 2H), 0.89 (d, J = 6.7 Hz, 6H) | null | [('d', ['8.6Hz'], '2H', 7.08, 7.08), ('d', ['8.6Hz'], '2H', 6.83, 6.83), ('s', [], '3H', 3.79, 3.79), ('t', ['7.5Hz'], '2H', 2.55, 2.55), ('t', ['7.4Hz'], '2H', 2.37, 2.37), ('d', ['6.7Hz'], '2H', 2.25, 2.25), ('m', [], '1H', 2.16, 2.07), ('p', ['7.5Hz'], '2H', 1.86, 1.86), ('d', ['6.7Hz'], '6H', 0.89, 0.89)] | 22 | 9 | 22 |
10.1021_acscatal.1c04732 | COc1ccc(CCCC(=O)CC(C)C)cc1 | 15 | 15 | [0.05958755 0.05595703 0.28258273 0.1006836 ] | [0.05510111 0.04863281 0.94227949 0.29843752] | 13C NMR | 100 MHz | CDCl3 | 210.8, 157.8, 133.7, 129.3, 113.7, 55.2, 51.9, 42.4, 34.2, 25.4, 24.5, 22.6 | null | [(210.8, None, None), (157.8, None, None), (133.7, None, None), (129.3, None, None), (113.7, None, None), (55.2, None, None), (51.9, None, None), (42.4, None, None), (34.2, None, None), (25.4, None, None), (24.5, None, None), (22.6, None, None)] | 15 | 12 | 12 |
10.1021_acscatal.1c04732 | COc1ccc(CCC2CCCC2=O)cc1 | 15 | 15 | [0.05990349 0.57851564 0.24163604 0.64257816] | [0.05409008 0.57070314 0.94227949 0.79570316] | 1H NMR | 400 MHz | CDCl3 | 7.11 (d, J = 8.7 Hz, 2H), 6.82 (d, J = 8.7 Hz, 2H), 3.78 (s, 3H), 2.71-2.55 (m, 2H), 2.33-2.19 (m, 2H), 2.16-1.97 (m, 4H), 1.81-1.71 (m, 1H), 1.59-1.47 (m, 2H) | null | [('d', ['8.7Hz'], '2H', 7.11, 7.11), ('d', ['8.7Hz'], '2H', 6.82, 6.82), ('s', [], '3H', 3.78, 3.78), ('m', [], '2H', 2.71, 2.55), ('m', [], '2H', 2.33, 2.19), ('m', [], '4H', 2.16, 1.97), ('m', [], '1H', 1.81, 1.71), ('m', [], '2H', 1.59, 1.47)] | 18 | 9 | 18 |
10.1021_acscatal.1c04732 | COc1ccc(CCC2CCCC2=O)cc1 | 15 | 15 | [0.05990349 0.57851564 0.24163604 0.64257816] | [0.05409008 0.57070314 0.94227949 0.79570316] | 13C NMR | 100 MHz | CDCl3 | 221.4, 157.8, 133.6, 129.3, 113.7, 55.2, 48.3, 38.2, 32.6, 31.6, 29.7, 20.7 | null | [(221.4, None, None), (157.8, None, None), (133.6, None, None), (129.3, None, None), (113.7, None, None), (55.2, None, None), (48.3, None, None), (38.2, None, None), (32.6, None, None), (31.6, None, None), (29.7, None, None), (20.7, None, None)] | 14 | 12 | 12 |
10.1021_acscatal.1c04732 | COc1ccc(CC2Cc3ccccc3C2=O)cc1 | 17 | 17 | [0.05939798 0.55273441 0.25730699 0.63632815] | [0.26640626 0.54453127 0.94177396 0.66484378] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 7.8 Hz, 1H), 7.56 (t, J = 7.4 Hz, 1H), 7.43-7.32 (m, 2H), 7.16 (d, J = 8.7 Hz, 2H), 6.82 (d, J = 8.7 Hz, 2H), 3.78 (s, 3H), 3.31 (dd, J = 14.0, 4.4 Hz, 1H), 3.16 (dd, J = 17.2, 7.7 Hz, 1H), 3.01-2.92 (m, 1H), 2.85 (dd, J = 17.2, 4.0 Hz, 1H), 2.65 (dd, J = 14.2, 10.2 Hz, 1H) | null | [('d', ['7.8Hz'], '1H', 7.77, 7.77), ('t', ['7.4Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.43, 7.32), ('d', ['8.7Hz'], '2H', 7.16, 7.16), ('d', ['8.7Hz'], '2H', 6.82, 6.82), ('s', [], '3H', 3.78, 3.78), ('dd', ['14.0Hz', '4.4Hz'], '1H', 3.31, 3.31), ('dd', ['17.2Hz', '7.7Hz'], '1H', 3.16, 3.16), ('m', [], '1H', 3.01, 2... | 16 | 10 | 16 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc3c(c2)OCO3)cc1 | 18 | 18 | [0.05990349 0.7882813 0.3022978 0.85390627] | [0.30255057 0.7804688 0.94126842 0.8742188 ] | 1H NMR | 400 MHz | CDCl3 | 7.55 (dd, J = 8.2, 1.4 Hz, 1H), 7.46-7.41 (m, 1H), 7.16 (d, J = 8.0 Hz, 2H), 6.88-6.78 (m, 3H), 6.03 (s, 2H), 3.78 (s, 3H), 3.18 (t, J = 7.5 Hz, 2H), 2.98 (t, J = 7.5 Hz, 2H) | null | [('dd', ['8.2Hz', '1.4Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 7.46, 7.41), ('d', ['8.0Hz'], '2H', 7.16, 7.16), ('m', [], '3H', 6.88, 6.78), ('s', [], '2H', 6.03, 6.03), ('s', [], '3H', 3.78, 3.78), ('t', ['7.5Hz'], '2H', 3.18, 3.18), ('t', ['7.5Hz'], '2H', 2.98, 2.98)] | 16 | 9 | 16 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc3c(c2)OCO3)cc1 | 18 | 18 | [0.05990349 0.7882813 0.3022978 0.85390627] | [0.30255057 0.7804688 0.94126842 0.8742188 ] | 13C NMR | 100 MHz | CDCl3 | 197.4, 157.9, 151.6, 148.1, 133.3, 131.7, 129.3, 124.2, 113.8, 107.8, 107.8, 101.8, 55.2, 40.4, 29.4 | null | [(197.4, None, None), (157.9, None, None), (151.6, None, None), (148.1, None, None), (133.3, None, None), (131.7, None, None), (129.3, None, None), (124.2, None, None), (113.8, None, None), (107.8, None, None), (107.8, None, None), (101.8, None, None), (55.2, None, None), (40.4, None, None), (29.4, None, None)] | 17 | 15 | 15 |
10.1021_acscatal.1c04732 | CC(C)CCCC(=O)c1ccc2cc3ccccc3cc2c1 | 19 | 19 | [0.06009306 0.73515628 0.30684744 0.79765628] | [0.31746325 0.72812506 0.94126842 0.82031258] | 1H NMR | 400 MHz | CDCl3 | 8.57 (s, 1H), 8.48 (s, 1H), 8.34 (s, 1H), 8.11-7.88 (m, 4H), 7.56-7.45 (m, 2H), 3.06 (t, J = 7.5 Hz, 2H), 1.89-1.77 (m, 2H), 1.66 (septet, J = 6.6 Hz, 1H), 1.40-1.27 (m, 2H), 0.96 (d, J = 6.6 Hz, 6H) | null | [('s', [], '1H', 8.57, 8.57), ('s', [], '1H', 8.48, 8.48), ('s', [], '1H', 8.34, 8.34), ('m', [], '4H', 8.11, 7.88), ('m', [], '2H', 7.56, 7.45), ('t', ['7.5Hz'], '2H', 3.06, 3.06), ('m', [], '2H', 1.89, 1.77), ('hept', ['6.6Hz'], '1H', 1.66, 1.66), ('m', [], '2H', 1.4, 1.27), ('d', ['6.6Hz'], '6H', 0.96, 0.96)] | 22 | 14 | 22 |
10.1021_acscatal.1c04732 | CC(C)CCCC(=O)c1ccc2cc3ccccc3cc2c1 | 19 | 19 | [0.06009306 0.73515628 0.30684744 0.79765628] | [0.31746325 0.72812506 0.94126842 0.82031258] | 13C NMR | 100 MHz | CDCl3 | 200.2, 133.7, 133.0, 132.5, 131.8, 130.8, 130.3, 128.8, 128.5, 128.3, 128.1, 126.5, 126.0, 125.8, 122.7, 38.6, 38.6, 27.9, 22.5, 22.3 | null | [(200.2, None, None), (133.7, None, None), (133.0, None, None), (132.5, None, None), (131.8, None, None), (130.8, None, None), (130.3, None, None), (128.8, None, None), (128.5, None, None), (128.3, None, None), (128.1, None, None), (126.5, None, None), (126.0, None, None), (125.8, None, None), (122.7, None, None), (38.... | 21 | 20 | 20 |
10.1021_acscatal.1c04732 | Cn1ccc(C(=O)CCC2CCCCC2)c1 | 20 | 20 | [0.05889247 0.42226564 0.24517466 0.48320316] | [0.05510111 0.41406254 0.94227949 0.66484378] | 1H NMR | 400 MHz | CDCl3 | 7.21 (t, J = 1.9 Hz, 1H), 6.55 (d, J = 1.9 Hz, 2H), 3.67 (s, 3H), 2.72-2.66 (m, 2H), 1.77-1.63 (m, 5H), 1.59-1.54 (m, 2H), 1.27-1.10 (m, 4H), 0.95-0.86 (m, 2H) | null | [('t', ['1.9Hz'], '1H', 7.21, 7.21), ('d', ['1.9Hz'], '2H', 6.55, 6.55), ('s', [], '3H', 3.67, 3.67), ('m', [], '2H', 2.72, 2.66), ('m', [], '5H', 1.77, 1.63), ('m', [], '2H', 1.59, 1.54), ('m', [], '4H', 1.27, 1.1), ('m', [], '2H', 0.95, 0.86)] | 21 | 10 | 21 |
10.1021_acscatal.1c04732 | Cn1ccc(C(=O)CCC2CCCCC2)c1 | 20 | 20 | [0.05889247 0.42226564 0.24517466 0.48320316] | [0.05510111 0.41406254 0.94227949 0.66484378] | 13C NMR | 100 MHz | CDCl3 | 196.5, 126.3, 125.7, 123.1, 109.3, 37.5, 37.1, 36.5, 33.1, 32.5, 30.9, 26.5, 26.2 | null | [(196.5, None, None), (126.3, None, None), (125.7, None, None), (123.1, None, None), (109.3, None, None), (37.5, None, None), (37.1, None, None), (36.5, None, None), (33.1, None, None), (32.5, None, None), (30.9, None, None), (26.5, None, None), (26.2, None, None)] | 14 | 12 | 13 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)CCc2c[nH]c3ccccc23)cc1 | 20 | 20 | [0.05914522 0.68203127 0.32454046 0.77109381] | [0.33818937 0.67500005 0.94278503 0.79687508] | 1H NMR | 400 MHz | CDCl3 | 8.06 (br s, 1H), 7.59 (dd, J = 7.9, 0.6 Hz, 1H), 7.38-7.32 (m, 1H), 7.24-7.19 (m, 1H), 7.17-7.12 (m, 1H), 7.08 (d, J = 8.7 Hz, 2H), 6.93 (d, J = 2.2 Hz, 1H), 6.83 (d, J = 8.7 Hz, 2H), 3.80 (s, 3H), 3.10-3.02 (m, 2H), 2.90-2.76 (m, 4H), 2.70 (t, J = 7.6 Hz, 2H) | null | [('brs', [], '1H', 8.06, 8.06), ('dd', ['7.9Hz', '0.6Hz'], '1H', 7.59, 7.59), ('m', [], '1H', 7.38, 7.32), ('m', [], '1H', 7.24, 7.19), ('m', [], '1H', 7.17, 7.12), ('d', ['8.7Hz'], '2H', 7.08, 7.08), ('d', ['2.2Hz'], '1H', 6.93, 6.93), ('d', ['8.7Hz'], '2H', 6.83, 6.83), ('s', [], '3H', 3.8, 3.8), ('m', [], '2H', 3.1,... | 21 | 13 | 21 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)CCc2c[nH]c3ccccc23)cc1 | 20 | 20 | [0.05914522 0.68203127 0.32454046 0.77109381] | [0.33818937 0.67500005 0.94278503 0.79687508] | 13C NMR | 100 MHz | CDCl3 | 210.2, 157.8, 136.2, 133.0, 129.2, 127.0, 121.9, 121.5, 119.2, 118.6, 115.0, 113.8, 111.1, 55.2, 44.6, 43.4, 28.8, 19.2 | null | [(210.2, None, None), (157.8, None, None), (136.2, None, None), (133.0, None, None), (129.2, None, None), (127.0, None, None), (121.9, None, None), (121.5, None, None), (119.2, None, None), (118.6, None, None), (115.0, None, None), (113.8, None, None), (111.1, None, None), (55.2, None, None), (44.6, None, None), (43.4,... | 20 | 18 | 18 |
10.1021_acscatal.1c04732 | O=C(CCc1cccs1)c1ccc(Cl)cc1 | 21 | 21 | [0.05965074 0.36992191 0.25553769 0.43632816] | [0.05687041 0.36171877 0.94227949 0.58671878] | 1H NMR | 400 MHz | CDCl3 | 7.94-7.87 (m, 2H), 7.46-7.40 (m, 2H), 7.16-7.10 (m, 1H), 6.95-6.90 (m, 1H), 6.88-6.83 (m, 1H), 3.35-3.26 (m, 4H) | null | [('m', [], '2H', 7.94, 7.87), ('m', [], '2H', 7.46, 7.4), ('m', [], '1H', 7.16, 7.1), ('m', [], '1H', 6.95, 6.9), ('m', [], '1H', 6.88, 6.83), ('m', [], '4H', 3.35, 3.26)] | 11 | 7 | 11 |
10.1021_acscatal.1c04732 | O=C(CCc1cccs1)c1ccc(Cl)cc1 | 21 | 21 | [0.05965074 0.36992191 0.25553769 0.43632816] | [0.05687041 0.36171877 0.94227949 0.58671878] | 13C NMR | 100 MHz | CDCl3 | 197.3, 143.5, 139.6, 134.9, 129.4, 128.9, 126.8, 124.7, 123.4, 40.5, 24.1 | null | [(197.3, None, None), (143.5, None, None), (139.6, None, None), (134.9, None, None), (129.4, None, None), (128.9, None, None), (126.8, None, None), (124.7, None, None), (123.4, None, None), (40.5, None, None), (24.1, None, None)] | 13 | 11 | 11 |
10.1021_acscatal.1c04732 | O(c1ccc2cc(CCC(=O)CCCC(C)CCC=C(C)C)ccc2c1)C | 22 | 22 | [0.05965074 0.39453129 0.44131435 0.46406251] | [0.45572154 0.38808595 0.94126842 0.48203127] | 1H NMR | 400 MHz | CDCl3 | 7.67 (d, J = 8.6 Hz, 2H), 7.55 (s, 1H), 7.29 (dd, J = 8.4, 1.8 Hz, 1H), 7.13 (dd, J = 8.8, 2.5 Hz, 1H), 7.10 (d, J = 2.5 Hz, 1H), 5.09 (tt, J = 7.1, 1.4 Hz, 1H), 3.91 (s, 3H), 3.03 (t, J = 7.6 Hz, 2H), 2.84-2.74 (m, 2H), 2.37 (t, J = 7.4 Hz, 2H), 2.12-1.83 (m, 3H), 1.69 (s, 3H), 1.61 (s, 3H), 1.56-1.48 (m, 1H), 1.41-1.... | null | [('d', ['8.6Hz'], '2H', 7.67, 7.67), ('s', [], '1H', 7.55, 7.55), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.29, 7.29), ('dd', ['8.8Hz', '2.5Hz'], '1H', 7.13, 7.13), ('d', ['2.5Hz'], '1H', 7.1, 7.1), ('tt', ['7.1Hz', '1.4Hz'], '1H', 5.09, 5.09), ('s', [], '3H', 3.91, 3.91), ('t', ['7.6Hz'], '2H', 3.03, 3.03), ('m', [], '2H', 2... | 34 | 18 | 34 |
10.1021_acscatal.1c04732 | O(c1ccc2cc(CCC(=O)CCCC(C)CCC=C(C)C)ccc2c1)C | 22 | 22 | [0.05965074 0.39453129 0.44131435 0.46406251] | [0.45572154 0.38808595 0.94126842 0.48203127] | 13C NMR | 100 MHz | CDCl3 | 210.4, 157.2, 136.2, 133.0, 131.0, 129.0, 128.8, 127.5, 126.9, 126.2, 124.8, 118.7, 105.5, 55.2, 44.2, 43.3, 36.9, 36.4, 32.2, 29.7, 25.7, 25.4, 21.2, 19.3, 17.6 | null | [(210.4, None, None), (157.2, None, None), (136.2, None, None), (133.0, None, None), (131.0, None, None), (129.0, None, None), (128.8, None, None), (127.5, None, None), (126.9, None, None), (126.2, None, None), (124.8, None, None), (118.7, None, None), (105.5, None, None), (55.2, None, None), (44.2, None, None), (43.3,... | 25 | 24 | 25 |
10.1021_acscatal.1c04732 | COc1ccc(CCC(=O)c2ccc(N3CCOCC3)cc2)cc1 | 22 | 22 | [0.05965074 0.73671877 0.33262869 0.82421883] | [0.33540903 0.72890627 0.94227949 0.84765633] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 9.0 Hz, 2H), 7.17 (d, J = 8.6 Hz, 2H), 6.87 (d, J = 9.0 Hz, 2H), 6.84 (d, J = 8.6 Hz, 2H), 3.88-3.83 (m, 4H), 3.78 (s, 3H), 3.32-3.27 (m, 4H), 3.21-3.16 (m, 2H), 3.02-2.96 (m, 2H) | null | [('d', ['9.0Hz'], '2H', 7.9, 7.9), ('d', ['8.6Hz'], '2H', 7.17, 7.17), ('d', ['9.0Hz'], '2H', 6.87, 6.87), ('d', ['8.6Hz'], '2H', 6.84, 6.84), ('m', [], '4H', 3.88, 3.83), ('s', [], '3H', 3.78, 3.78), ('m', [], '4H', 3.32, 3.27), ('m', [], '2H', 3.21, 3.16), ('m', [], '2H', 3.02, 2.96)] | 23 | 9 | 23 |
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