Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acscatal.0c02142 | O=C(O)CCC(=O)C1CCCC1 | 4 | 5 | [0.41856619 0.85312506 0.57729783 0.90625008] | [0.14457721 0.09306641 0.85431985 0.12646485] | 1H NMR | 400 MHz | CDCl3 | 2.93 (p, J = 8.0 Hz, 1H), 2.80 (t, J = 6.5 Hz, 2H), 2.66 (t, J = 6.5 Hz, 2H), 1.92-1.74 (m, 4H), 1.73-1.54 (m, 4H) | null | [('p', ['8.0Hz'], '1H', 2.93, 2.93), ('t', ['6.5Hz'], '2H', 2.8, 2.8), ('t', ['6.5Hz'], '2H', 2.66, 2.66), ('m', [], '4H', 1.92, 1.74), ('m', [], '4H', 1.73, 1.54)] | 14 | 6 | 13 |
10.1021_acscatal.0c02142 | O=C(O)CCC(=O)Cc1ccccc1 | 5 | 5 | [0.41806068 0.31679689 0.57982541 0.35703127] | [0.14558825 0.36875002 0.85330888 0.40234379] | 1H NMR | 400 MHz | CDCl3 | 11.50 (s, 1H), 7.37 (t, J = 7.3 Hz, 2H), 7.34-7.28 (m, 1H), 7.24 (d, J = 7.1 Hz, 2H), 3.77 (s, 2H), 2.78 (t, J = 6.4 Hz, 2H), 2.64 (t, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 11.5, 11.5), ('t', ['7.3Hz'], '2H', 7.37, 7.37), ('m', [], '1H', 7.34, 7.28), ('d', ['7.1Hz'], '2H', 7.24, 7.24), ('s', [], '2H', 3.77, 3.77), ('t', ['6.4Hz'], '2H', 2.78, 2.78), ('t', ['6.4Hz'], '2H', 2.64, 2.64)] | 12 | 7 | 12 |
10.1021_acscatal.0c02142 | O=C(O)CCC(=O)CCc1ccccc1 | 5 | 5 | [0.40946694 0.44570314 0.58690259 0.48554692] | [0.14457721 0.49531255 0.85229781 0.54687504] | 1H NMR | 400 MHz | CDCl3 | 11.31 (s, 1H), 7.28 (t, J = 7.3 Hz, 2H), 7.19 (t, J = 8.1 Hz, 3H), 2.91 (t, J = 7.6 Hz, 2H), 2.78 (t, J = 7.5 Hz, 2H), 2.73-2.66 (m, 2H), 2.66-2.60 (m, 2H) | null | [('s', [], '1H', 11.31, 11.31), ('t', ['7.3Hz'], '2H', 7.28, 7.28), ('t', ['8.1Hz'], '3H', 7.19, 7.19), ('t', ['7.6Hz'], '2H', 2.91, 2.91), ('t', ['7.5Hz'], '2H', 2.78, 2.78), ('m', [], '2H', 2.73, 2.66), ('m', [], '2H', 2.66, 2.6)] | 14 | 8 | 14 |
10.1021_acscatal.0c02142 | O=C(O)CCC(CCOCc1ccccc1)=O | 5 | 5 | [0.40188422 0.59062503 0.59549633 0.63046877] | [0.14508272 0.64218752 0.85229781 0.67500005] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.27 (m, 5H), 4.50 (s, 2H), 3.75 (t, J = 6.2 Hz, 2H), 2.76 (dt, J = 12.2 and 6.3 Hz, 4H), 2.64 (t, J = 6.4 Hz, 2H) | null | [('m', [], '5H', 7.38, 7.27), ('s', [], '2H', 4.5, 4.5), ('t', ['6.2Hz'], '2H', 3.75, 3.75), ('dt', ['12.2Hz', '6.3Hz'], '4H', 2.76, 2.76), ('t', ['6.4Hz'], '2H', 2.64, 2.64)] | 16 | 9 | 15 |
10.1021_acscatal.0c02142 | O=C(O)CCC(CCCCOCc1ccccc1)=O | 5 | 5 | [0.3841912 0.71875008 0.6131894 0.75859378] | [0.14482997 0.76875005 0.85431985 0.85312506] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.24 (m, 5H), 4.49 (s, 2H), 3.47 (t, J = 6.1 Hz, 2H), 2.73-2.65 (m, 2H), 2.61 (t, J = 6.5 Hz, 2H), 2.47 (t, J = 7.1 Hz, 2H), 1.77-1.55 (m, 4H) | null | [('m', [], '5H', 7.37, 7.24), ('s', [], '2H', 4.49, 4.49), ('t', ['6.1Hz'], '2H', 3.47, 3.47), ('m', [], '2H', 2.73, 2.65), ('t', ['6.5Hz'], '2H', 2.61, 2.61), ('t', ['7.1Hz'], '2H', 2.47, 2.47), ('m', [], '4H', 1.77, 1.55)] | 20 | 11 | 19 |
10.1021_acscatal.0c02142 | CC(C)=CCCC(CCC(=O)O)=O | 6 | 6 | [0.38722428 0.11923829 0.60863974 0.15986329] | [0.14356618 0.16953125 0.85431985 0.22089845] | 1H NMR | 400 MHz | CDCl3 | 11.23 (s, 1H), 5.04 (m, 1H), 2.70 (t, J = 6.5 Hz, 2H), 2.62 (t, J = 6.3 Hz, 2H), 2.46 (t, J = 7.4 Hz, 2H), 2.26 (q, J = 7.3 Hz, 2H), 1.66 (s, 3H), 1.60 (s, 3H) | null | [('s', [], '1H', 11.23, 11.23), ('m', [], '1H', 5.04, 5.04), ('t', ['6.5Hz'], '2H', 2.7, 2.7), ('t', ['6.3Hz'], '2H', 2.62, 2.62), ('t', ['7.4Hz'], '2H', 2.46, 2.46), ('q', ['7.3Hz'], '2H', 2.26, 2.26), ('s', [], '3H', 1.66, 1.66), ('s', [], '3H', 1.6, 1.6)] | 16 | 7 | 16 |
10.1021_acscatal.0c02142 | C=CCCC(=O)CCC(=O)O | 6 | 6 | [0.40441179 0.2652344 0.59094672 0.30507814] | [0.14482997 0.31562503 0.85634199 0.36718754] | 1H NMR | 400 MHz | CDCl3 | 5.80 (ddt, J = 16.8 and 10.2 and 6.5 Hz, 1H), 5.01 (ddd, J = 13.7 and 11.5 and 1.4 Hz, 2H), 2.72 (t, J = 6.2 Hz, 2H), 2.64 (t, J = 6.1 Hz, 2H), 2.56 (t, J = 7.4 Hz, 2H), 2.34 (dd, J = 13.9 and 7.2 Hz, 2H) | null | [('ddt', ['16.8Hz', '10.2Hz', '6.5Hz'], '1H', 5.8, 5.8), ('ddd', ['13.7Hz', '11.5Hz', '1.4Hz'], '2H', 5.01, 5.01), ('t', ['6.2Hz'], '2H', 2.72, 2.72), ('t', ['6.1Hz'], '2H', 2.64, 2.64), ('t', ['7.4Hz'], '2H', 2.56, 2.56), ('dd', ['13.9Hz', '7.2Hz'], '2H', 2.34, 2.34)] | 12 | 7 | 11 |
10.1021_acscatal.0c02142 | CCOC(=O)CCC(CCC(=O)O)=O | 6 | 6 | [0.39329048 0.41015629 0.60358459 0.45078127] | [0.14457721 0.46250002 0.85229781 0.49531255] | 1H NMR | 400 MHz | CDCl3 | 4.12 (q, J = 7.1 Hz, 2H), 2.77 (dd, J = 12.0 and 5.9 Hz, 4H), 2.65 (t, J = 6.5 Hz, 2H), 2.60 (t, J = 6.6 Hz, 2H), 1.24 (t, J = 7.1 Hz, 3H) | null | [('q', ['7.1Hz'], '2H', 4.12, 4.12), ('dd', ['12.0Hz', '5.9Hz'], '4H', 2.77, 2.77), ('t', ['6.5Hz'], '2H', 2.65, 2.65), ('t', ['6.6Hz'], '2H', 2.6, 2.6), ('t', ['7.1Hz'], '3H', 1.24, 1.24)] | 14 | 7 | 13 |
10.1021_acscatal.0c02142 | C[C@@H]1CCC(=O)O1 | 7 | 7 | [0.44232542 0.11562501 0.55353865 0.14882813] | [0.14457721 0.15156251 0.85431985 0.27460938] | 1H NMR | 400 MHz | CDCl3 | 4.65-4.60 (m, 1H), 2.55-2.51 (m, 2H), 2.39-2.30 (m, 1H), 1.86-1.77 (m, 1H), 1.39 (d, J = 6.0 Hz, 3H) | null | [('m', [], '1H', 4.65, 4.6), ('m', [], '2H', 2.55, 2.51), ('m', [], '1H', 2.39, 2.3), ('m', [], '1H', 1.86, 1.77), ('d', ['6.0Hz'], '3H', 1.39, 1.39)] | 8 | 4 | 8 |
10.1021_acscatal.0c02142 | CC[C@@H]1CCC(=O)O1 | 7 | 7 | [0.44788605 0.36582034 0.54898899 0.39863282] | [0.14508272 0.40156251 0.85381442 0.52500002] | 1H NMR | 400 MHz | CDCl3 | 4.45-4.38 (m, 1H), 2.53-2.49 (m, 2H), 2.34-2.28 (m, 1H), 1.89-1.59 (m, 3H), 0.98 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 4.45, 4.38), ('m', [], '2H', 2.53, 2.49), ('m', [], '1H', 2.34, 2.28), ('m', [], '3H', 1.89, 1.59), ('t', ['7.2Hz'], '3H', 0.98, 0.98)] | 10 | 5 | 10 |
10.1021_acscatal.0c02142 | CCCC[C@@H]1CCC(=O)O1 | 7 | 7 | [0.44181988 0.61562505 0.55353865 0.6484375 ] | [0.14508272 0.65156255 0.85381442 0.77500006] | 1H NMR | 400 MHz | CDCl3 | 4.50-4.43 (m, 1H), 2.51 (dd, J = 9.4 and 7.0 Hz, 2H), 2.30 (dq, J = 13.5 and 6.7 Hz, 1H), 1.88-1.79 (m, 1H), 1.75-1.68 (m, 1H), 1.61-1.55 (m, 1H), 1.45-1.31 (m, 4H), 0.90 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 4.5, 4.43), ('dd', ['9.4Hz', '7.0Hz'], '2H', 2.51, 2.51), ('dq', ['13.5Hz', '6.7Hz'], '1H', 2.3, 2.3), ('m', [], '1H', 1.88, 1.79), ('m', [], '1H', 1.75, 1.68), ('m', [], '1H', 1.61, 1.55), ('m', [], '4H', 1.45, 1.31), ('t', ['7.1Hz'], '3H', 0.9, 0.9)] | 14 | 7 | 14 |
10.1021_acscatal.0c02142 | CC(C)C[C@@H]1CCC(=O)O1 | 8 | 8 | [0.43878677 0.38320314 0.55758273 0.41601566] | [0.14457721 0.41992191 0.85330888 0.5230469 ] | 1H NMR | 400 MHz | CDCl3 | 4.57 (tdd, J = 8.4, 6.4, 4.8 Hz, 1H), 2.53 (dd, J = 9.6, 6.7 Hz, 2H), 2.33 (dq, J = 13.2, 6.6 Hz, 1H), 1.94-1.75 (m, 2H), 1.68 (ddd, J = 14.5, 8.6, 6.1 Hz, 1H), 1.40 (ddd, J = 13.9, 7.9, 4.8 Hz, 1H), 0.95 (dd, J = 6.7, 4.0 Hz, 6H) | null | [('tdd', ['8.4Hz', '6.4Hz', '4.8Hz'], '1H', 4.57, 4.57), ('dd', ['9.6Hz', '6.7Hz'], '2H', 2.53, 2.53), ('dq', ['13.2Hz', '6.6Hz'], '1H', 2.33, 2.33), ('m', [], '2H', 1.94, 1.75), ('ddd', ['14.5Hz', '8.6Hz', '6.1Hz'], '1H', 1.68, 1.68), ('ddd', ['13.9Hz', '7.9Hz', '4.8Hz'], '1H', 1.4, 1.4), ('dd', ['6.7Hz', '4.0Hz'], '6... | 14 | 6 | 14 |
10.1021_acscatal.0c02142 | O=C1CC[C@@H](C2CCCC2)O1 | 9 | 9 | [0.44914984 0.11367188 0.58639711 0.15625001] | [0.14508272 0.1591797 0.85381442 0.26191407] | 1H NMR | 400 MHz | CDCl3 | 4.24 (td, J = 8.2, 6.5 Hz, 1H), 2.46 (dd, J = 9.7, 6.8 Hz, 2H), 2.23 (dq, J = 13.4, 6.7 Hz, 1H), 1.99 (h, J = 8.1 Hz, 1H), 1.90-1.74 (m, 2H), 1.74-1.63 (m, 1H), 1.63-1.45 (m, 4H), 1.42-1.29 (m, 1H), 1.25-1.11 (m, 1H) | null | [('td', ['8.2Hz', '6.5Hz'], '1H', 4.24, 4.24), ('dd', ['9.7Hz', '6.8Hz'], '2H', 2.46, 2.46), ('dq', ['13.4Hz', '6.7Hz'], '1H', 2.23, 2.23), ('hept', ['8.1Hz'], '1H', 1.99, 1.99), ('m', [], '2H', 1.9, 1.74), ('m', [], '1H', 1.74, 1.63), ('m', [], '4H', 1.63, 1.45), ('m', [], '1H', 1.42, 1.29), ('m', [], '1H', 1.25, 1.11... | 14 | 6 | 14 |
10.1021_acscatal.0c02142 | O=C1CC[C@@H](C2CCCCC2)O1 | 9 | 9 | [0.428171 0.3746094 0.56668201 0.42382816] | [0.14508272 0.42656253 0.85381442 0.55000005] | 1H NMR | 400 MHz | CDCl3 | 4.18 (dd, J = 15.1 and 7.5 Hz, 1H), 2.54-2.41 (m, 2H), 2.21 (td, J = 13.0 and 6.6 Hz, 1H), 1.96-1.85 (m, 2H), 1.78-1.68 (m, 2H), 1.68-1.57 (m, 2H), 1.55-1.43 (m, 1H), 1.29-1.10 (m, 3H), 1.05-0.90 (m, 2H) | null | [('dd', ['15.1Hz', '7.5Hz'], '1H', 4.18, 4.18), ('m', [], '2H', 2.54, 2.41), ('td', ['13.0Hz', '6.6Hz'], '1H', 2.21, 2.21), ('m', [], '2H', 1.96, 1.85), ('m', [], '2H', 1.78, 1.68), ('m', [], '2H', 1.68, 1.57), ('m', [], '1H', 1.55, 1.43), ('m', [], '3H', 1.29, 1.1), ('m', [], '2H', 1.05, 0.9)] | 16 | 7 | 16 |
10.1021_acscatal.0c02142 | c1(C[C@@H]2CCC(=O)O2)ccccc1 | 9 | 9 | [0.43828129 0.65781256 0.5585938 0.69062505] | [0.14457721 0.69531258 0.85431985 0.78125008] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.19 (m, 5H), 4.72 (d, J = 6.5 Hz, 1H), 3.06 (dd, J = 14.0 and 6.1 Hz, 1H), 2.92 (dd, J = 14.0 and 6.1 Hz, 1H), 2.53-2.30 (m, 2H), 2.24 (ddd, J = 21.2 and 10.2 and 5.7 Hz, 1H), 2.01-1.87 (m, 1H) | null | [('m', [], '5H', 7.35, 7.19), ('d', ['6.5Hz'], '1H', 4.72, 4.72), ('dd', ['14.0Hz', '6.1Hz'], '1H', 3.06, 3.06), ('dd', ['14.0Hz', '6.1Hz'], '1H', 2.92, 2.92), ('m', [], '2H', 2.53, 2.3), ('ddd', ['21.2Hz', '10.2Hz', '5.7Hz'], '1H', 2.24, 2.24), ('m', [], '1H', 2.01, 1.87)] | 12 | 7 | 12 |
10.1021_acscatal.0c02142 | c1(CC[C@@H]2CCC(=O)O2)ccccc1 | 10 | 10 | [0.42463235 0.1154297 0.5702206 0.14863282] | [0.14457721 0.1513672 0.85330888 0.23945313] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.19 (m, 5H), 4.50-4.43 (m, 1H), 2.86-2.79 (m, 1H), 2.76-2.69 (m, 1H), 2.55-2.51 (m, 2H), 2.34-2.26 (m, 1H), 2.09-2.00 (m, 1H), 1.95-1.81 (m, 2H) | null | [('m', [], '5H', 7.31, 7.19), ('m', [], '1H', 4.5, 4.43), ('m', [], '1H', 2.86, 2.79), ('m', [], '1H', 2.76, 2.69), ('m', [], '2H', 2.55, 2.51), ('m', [], '1H', 2.34, 2.26), ('m', [], '1H', 2.09, 2.0), ('m', [], '2H', 1.95, 1.81)] | 14 | 8 | 14 |
10.1021_acscatal.0c02142 | O(CC[C@@H]1CCC(=O)O1)Cc1ccccc1 | 10 | 10 | [0.42210478 0.34902345 0.57628681 0.38222658] | [0.14457721 0.38554691 0.85431985 0.45429688] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.14 (m, 5H), 4.69 (tdd, J = 8.0, 6.5, 5.1 Hz, 1H), 4.57-4.40 (m, 2H), 3.70-3.52 (m, 2H), 2.51 (dd, J = 9.6, 6.8 Hz, 2H), 2.32 (dq, J = 13.4, 6.7 Hz, 1H), 2.07-1.79 (m, 3H) | null | [('m', [], '5H', 7.49, 7.14), ('tdd', ['8.0Hz', '6.5Hz', '5.1Hz'], '1H', 4.69, 4.69), ('m', [], '2H', 4.57, 4.4), ('m', [], '2H', 3.7, 3.52), ('dd', ['9.6Hz', '6.8Hz'], '2H', 2.51, 2.51), ('dq', ['13.4Hz', '6.7Hz'], '1H', 2.32, 2.32), ('m', [], '3H', 2.07, 1.79)] | 16 | 9 | 16 |
10.1021_acscatal.0c02142 | O(CC[C@@H]1CCC(=O)O1)Cc1ccccc1 | 10 | 10 | [0.42210478 0.34902345 0.57628681 0.38222658] | [0.14457721 0.38554691 0.85431985 0.45429688] | 13C NMR | 101 MHz | CDCl3 | 177.04, 137.94, 128.28, 127.57, 127.52, 78.10, 73.07, 66.13, 35.64, 28.66, 27.96 | null | [(177.04, None, None), (137.94, None, None), (128.28, None, None), (127.57, None, None), (127.52, None, None), (78.1, None, None), (73.07, None, None), (66.13, None, None), (35.64, None, None), (28.66, None, None), (27.96, None, None)] | 13 | 11 | 11 |
10.1021_acscatal.0c02142 | c1ccc(COCCCC[C@@H]2CCC(=O)O2)cc1 | 10 | 10 | [0.40137871 0.65078127 0.5965074 0.68437503] | [0.1440717 0.68750008 0.85482539 0.75625002] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.22 (m, 5H), 4.57-4.40 (m, 3H), 3.48 (t, J = 6.3 Hz, 2H), 2.51 (dd, J = 9.5, 6.9 Hz, 2H), 2.29 (dq, J = 13.4, 6.7 Hz, 1H), 1.93-1.34 (m, 7H) | null | [('m', [], '5H', 7.41, 7.22), ('m', [], '3H', 4.57, 4.4), ('t', ['6.3Hz'], '2H', 3.48, 3.48), ('dd', ['9.5Hz', '6.9Hz'], '2H', 2.51, 2.51), ('dq', ['13.4Hz', '6.7Hz'], '1H', 2.29, 2.29), ('m', [], '7H', 1.93, 1.34)] | 20 | 11 | 20 |
10.1021_acscatal.0c02142 | c1ccc(COCCCC[C@@H]2CCC(=O)O2)cc1 | 10 | 10 | [0.40137871 0.65078127 0.5965074 0.68437503] | [0.1440717 0.68750008 0.85482539 0.75625002] | 13C NMR | 101 MHz | CDCl3 | 177.14, 138.35, 128.25, 127.51, 127.43, 80.78, 72.81, 69.81, 35.21, 29.30, 28.70, 27.83, 21.96 | null | [(177.14, None, None), (138.35, None, None), (128.25, None, None), (127.51, None, None), (127.43, None, None), (80.78, None, None), (72.81, None, None), (69.81, None, None), (35.21, None, None), (29.3, None, None), (28.7, None, None), (27.83, None, None), (21.96, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.0c02142 | CC(C)=CCC[C@@H]1CCC(=O)O1 | 11 | 11 | [0.40542281 0.11660157 0.59044119 0.16855469] | [0.14457721 0.17207032 0.85381442 0.27519532] | 1H NMR | 400 MHz | CDCl3 | 5.10 (t, J = 7.0 Hz, 1H), 4.49 (dt, J = 14.5, 7.6 Hz, 1H), 2.53 (dd, J = 9.5, 6.9 Hz, 2H), 2.32 (dq, J = 13.5, 6.8 Hz, 1H), 2.13 (q, J = 7.6 Hz, 2H), 1.94-1.74 (m, 2H), 1.70 (s, 3H), 1.67-1.54 (m, 4H) | null | [('t', ['7.0Hz'], '1H', 5.1, 5.1), ('dt', ['14.5Hz', '7.6Hz'], '1H', 4.49, 4.49), ('dd', ['9.5Hz', '6.9Hz'], '2H', 2.53, 2.53), ('dq', ['13.5Hz', '6.8Hz'], '1H', 2.32, 2.32), ('q', ['7.6Hz'], '2H', 2.13, 2.13), ('m', [], '2H', 1.94, 1.74), ('s', [], '3H', 1.7, 1.7), ('m', [], '4H', 1.67, 1.54)] | 16 | 7 | 16 |
10.1021_acscatal.0c02142 | CC(C)=CCC[C@@H]1CCC(=O)O1 | 11 | 11 | [0.40542281 0.11660157 0.59044119 0.16855469] | [0.14457721 0.17207032 0.85381442 0.27519532] | 13C NMR | 101 MHz | CDCl3 | 177.21, 132.85, 122.68, 80.41, 35.60, 28.81, 27.92, 25.62, 23.81, 17.61 | null | [(177.21, None, None), (132.85, None, None), (122.68, None, None), (80.41, None, None), (35.6, None, None), (28.81, None, None), (27.92, None, None), (25.62, None, None), (23.81, None, None), (17.61, None, None)] | 10 | 9 | 10 |
10.1021_acscatal.0c02142 | CCOC(=O)CC[C@@H]1CCC(=O)O1 | 11 | 11 | [0.40896143 0.45625001 0.58538604 0.48906253] | [0.14457721 0.4917969 0.85330888 0.57929692] | 1H NMR | 400 MHz | CDCl3 | 4.59-4.47 (m, 1H), 4.11 (q, J = 7.1 Hz, 2H), 2.58-2.43 (m, 4H), 2.41-2.27 (m, 1H), 2.02-1.79 (m, 3H), 1.23 (t, J = 7.0 Hz, 3H) | null | [('m', [], '1H', 4.59, 4.47), ('q', ['7.1Hz'], '2H', 4.11, 4.11), ('m', [], '4H', 2.58, 2.43), ('m', [], '1H', 2.41, 2.27), ('m', [], '3H', 2.02, 1.79), ('t', ['7.0Hz'], '3H', 1.23, 1.23)] | 14 | 7 | 14 |
10.1021_acscatal.0c02142 | c1([C@@H]2CCC(=O)O2)ccccc1 | 11 | 11 | [0.44586401 0.67187508 0.55000001 0.70468756] | [0.1440717 0.70781253 0.85229781 0.77578127] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.29 (m, 5H), 5.51 (dd, J = 7.6 and 6.4 Hz, 1H), 2.73-2.57 (m, 3H), 2.28-2.11 (m, 1H) | null | [('m', [], '5H', 7.44, 7.29), ('dd', ['7.6Hz', '6.4Hz'], '1H', 5.51, 5.51), ('m', [], '3H', 2.73, 2.57), ('m', [], '1H', 2.28, 2.11)] | 10 | 6 | 10 |
10.1021_acscatal.0c02142 | CC(O)CCC(=O)Nc1ccccc1 | 11 | 12 | [0.41755517 0.86875006 0.57931987 0.90625008] | [0.14508272 0.09301759 0.85330888 0.14335939] | 1H NMR | 400 MHz | CDCl3 | 8.03 (s, 1H), 7.50 (d, J = 7.9 Hz, 2H), 7.36-7.23 (m, 2H), 7.09 (t, J = 7.4 Hz, 1H), 3.97-3.79 (m, 1H), 3.01 (s, 1H), 2.52 (t, J = 7.1 Hz, 2H), 2.02-1.84 (m, 1H), 1.84-1.68 (m, 1H), 1.22 (d, J = 6.3 Hz, 3H) | null | [('s', [], '1H', 8.03, 8.03), ('d', ['7.9Hz'], '2H', 7.5, 7.5), ('m', [], '2H', 7.36, 7.23), ('t', ['7.4Hz'], '1H', 7.09, 7.09), ('m', [], '1H', 3.97, 3.79), ('s', [], '1H', 3.01, 3.01), ('t', ['7.1Hz'], '2H', 2.52, 2.52), ('m', [], '1H', 2.02, 1.84), ('m', [], '1H', 1.84, 1.68), ('d', ['6.3Hz'], '3H', 1.22, 1.22)] | 15 | 9 | 15 |
10.1021_acscatal.0c02142 | CC(O)CCNC(=O)Nc1ccccc1 | 12 | 12 | [0.40946694 0.26914065 0.58740813 0.31757815] | [0.14508272 0.32109376 0.85381442 0.37109379] | 1H NMR | 400 MHz | DMSO-d6 | 8.46 (s, 1H), 7.38 (d, J = 7.2 Hz, 2H), 7.28-7.14 (m, 2H), 6.88 (t, J = 7.3 Hz, 1H), 6.12 (t, J = 5.7 Hz, 1H), 4.55 (d, J = 4.6 Hz, 1H), 3.76-3.59 (m, 1H), 3.15 (q, J = 6.6 Hz, 2H), 1.60-1.38 (m, 2H), 1.08 (d, J = 6.2 Hz, 3H) | null | [('s', [], '1H', 8.46, 8.46), ('d', ['7.2Hz'], '2H', 7.38, 7.38), ('m', [], '2H', 7.28, 7.14), ('t', ['7.3Hz'], '1H', 6.88, 6.88), ('t', ['5.7Hz'], '1H', 6.12, 6.12), ('d', ['4.6Hz'], '1H', 4.55, 4.55), ('m', [], '1H', 3.76, 3.59), ('q', ['6.6Hz'], '2H', 3.15, 3.15), ('m', [], '2H', 1.6, 1.38), ('d', ['6.2Hz'], '3H', 1... | 16 | 10 | 16 |
10.1021_acscatal.0c02142 | CC(O)CCNC(=O)Nc1ccccc1 | 12 | 12 | [0.40946694 0.26914065 0.58740813 0.31757815] | [0.14508272 0.32109376 0.85381442 0.37109379] | 13C NMR | 101 MHz | DMSO-d6 | 155.8, 141.1, 129.1, 121.3, 118.0, 64.5, 36.9, 24.2 | null | [(155.8, None, None), (141.1, None, None), (129.1, None, None), (121.3, None, None), (118.0, None, None), (64.5, None, None), (36.9, None, None), (24.2, None, None)] | 11 | 9 | 8 |
10.1002_anie.201208906 | N([C@@H](C)c1ccccc1)S(CC[Si](C)(C)C)(=O)=O | 12 | 12 | [0.14814602 0.79375003 0.24267201 0.84062503] | [0.13819592 0.78750001 0.83580886 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.31 (m, 5H), 4.66-4.56 (m, 2H), 2.66-2.44 (m, 2H), 1.55 (d, J = 6.8 Hz, 3H), 0.91-0.71 (m, 2H),-0.12 (s, 9H) | null | [('m', [], '5H', 7.39, 7.31), ('m', [], '2H', 4.66, 4.56), ('m', [], '2H', 2.66, 2.44), ('d', ['6.8Hz'], '3H', 1.55, 1.55), ('m', [], '2H', 0.91, 0.71), ('s', [], '9H', -0.12, -0.12)] | 23 | 9 | 23 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@@H](c1ccc(Br)cc1)C | 13 | 13 | [0.14510571 0.50625001 0.26616532 0.55625002] | [0.13985426 0.50390629 0.83525606 0.70703132] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 8.3 Hz, 2H), 7.23 (d, J = 8.3 Hz, 2H), 4.64-4.57 (m, 1H), 4.44-4.40 (m, 1H), 2.69-2.47 (m, 2H), 1.52 (d, J = 7.3 Hz, 3H), 0.92-0.73 (m, 2H),-0.08 (s, 9H) | null | [('d', ['8.3Hz'], '2H', 7.5, 7.5), ('d', ['8.3Hz'], '2H', 7.23, 7.23), ('m', [], '1H', 4.64, 4.57), ('m', [], '1H', 4.44, 4.4), ('m', [], '2H', 2.69, 2.47), ('d', ['7.3Hz'], '3H', 1.52, 1.52), ('m', [], '2H', 0.92, 0.73), ('s', [], '9H', -0.08, -0.08)] | 22 | 8 | 22 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@@H](c1ccc(Br)cc1)C | 13 | 13 | [0.14510571 0.50625001 0.26616532 0.55625002] | [0.13985426 0.50390629 0.83525606 0.70703132] | 13C NMR | 100 MHz | CDCl3 | 141.9, 131.9, 128,0, 121.7, 53.0, 49.9, 23.8, 10.3,-2.2 | null | [(141.9, None, None), (131.9, None, None), (128.0, None, None), (0.0, None, None), (121.7, None, None), (53.0, None, None), (49.9, None, None), (23.8, None, None), (10.3, None, None), (-2.2, None, None)] | 13 | 9 | 10 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@@H](c1ccc([N+]([O-])=O)cc1)C | 13 | 13 | [0.14759323 0.74062501 0.27694461 0.79218754] | [0.13709035 0.74062501 0.83525606 0.89765629] | 1H NMR | 400 MHz | CDCl3 | 8.24 (d, J = 8.8 Hz, 2H), 7.54 (d, J = 8.8 Hz, 2H), 4.80-4.73 (m, 1H), 4.64 (brs, 1H), 2.78-2.59 (m, 2H), 1.57 (d, J = 4.4 Hz, 3H), 0.97-0.83 (m, 2H),-0.05 (s, 9H) | null | [('d', ['8.8Hz'], '2H', 8.24, 8.24), ('d', ['8.8Hz'], '2H', 7.54, 7.54), ('m', [], '1H', 4.8, 4.73), ('brs', [], '1H', 4.64, 4.64), ('m', [], '2H', 2.78, 2.59), ('d', ['4.4Hz'], '3H', 1.57, 1.57), ('m', [], '2H', 0.97, 0.83), ('s', [], '9H', -0.05, -0.05)] | 22 | 8 | 22 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@@H](c1ccc([N+]([O-])=O)cc1)C | 13 | 13 | [0.14759323 0.74062501 0.27694461 0.79218754] | [0.13709035 0.74062501 0.83525606 0.89765629] | 13C NMR | 100 MHz | CDCl3 | 150.2, 147.5, 127.2, 124.1, 53.0, 50.3, 24.0, 10.5,-2.1 | null | [(150.2, None, None), (147.5, None, None), (127.2, None, None), (124.1, None, None), (53.0, None, None), (50.3, None, None), (24.0, None, None), (10.5, None, None), (-2.1, None, None)] | 13 | 9 | 9 |
10.1002_anie.201208906 | CC(=O)N1c2c(cccc2)[C@@H](NS(=O)(=O)CC[Si](C)(C)C)C1 | 15 | 15 | [0.15920169 0.2496094 0.26201944 0.30664062] | [0.14206539 0.12304688 0.83801998 0.20859375] | 1H NMR | 400 MHz | CDCl3 | 8.20 (d, J = 7.8 Hz, 1H), 7.35-7.31 (m, 2H), 7.11 (dd, J = 7.8, 7.8 Hz, 1H), 5.11-5.06 (m, 1H), 4.83-4.81 (m, 1H), 4.32-4.27 (m, 1H), 4.01 (dd, J = 11.2, 3.9 Hz, 1H), 3.04 (t, J = 8.8 Hz, 2H), 2.20 (s, 3H), 1.15-1.02 (m, 2H), 0.10 (s,9H) | null | [('d', ['7.8Hz'], '1H', 8.2, 8.2), ('m', [], '2H', 7.35, 7.31), ('dd', ['7.8Hz', '7.8Hz'], '1H', 7.11, 7.11), ('m', [], '1H', 5.11, 5.06), ('m', [], '1H', 4.83, 4.81), ('m', [], '1H', 4.32, 4.27), ('dd', ['11.2Hz', '3.9Hz'], '1H', 4.01, 4.01), ('t', ['8.8Hz'], '2H', 3.04, 3.04), ('s', [], '3H', 2.2, 2.2), ('m', [], '2H... | 24 | 11 | 24 |
10.1002_anie.201208906 | CC(=O)N1c2c(cccc2)[C@@H](NS(=O)(=O)CC[Si](C)(C)C)C1 | 15 | 15 | [0.15920169 0.2496094 0.26201944 0.30664062] | [0.14206539 0.12304688 0.83801998 0.20859375] | 13C NMR | 100 MHz | CDCl3 | 168.8, 142.8, 130.4, 129.1, 124.6, 124.2, 117.5, 57.5, 53.9, 50.5, 24.1, 10.7,-2.0 | null | [(168.8, None, None), (142.8, None, None), (130.4, None, None), (129.1, None, None), (124.6, None, None), (124.2, None, None), (117.5, None, None), (57.5, None, None), (53.9, None, None), (50.5, None, None), (24.1, None, None), (10.7, None, None), (-2.0, None, None)] | 15 | 13 | 13 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@H](/C=C/CCC)C | 16 | 16 | [0.14952798 0.24394532 0.27694461 0.27089845] | [0.14206539 0.12304688 0.83580886 0.20859375] | 13C NMR | 100 MHz | CDCl3 | 133.9, 130.3, 51.7, 50.0, 25.1, 22.7, 13.3, 10.6,-2.0 | null | [(133.9, None, None), (130.3, None, None), (51.7, None, None), (50.0, None, None), (25.1, None, None), (22.7, None, None), (13.3, None, None), (10.6, None, None), (-2.0, None, None)] | 12 | 10 | 9 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@H](/C=C/CCC)C | 16 | 16 | [0.14952798 0.24394532 0.27694461 0.27089845] | [0.14206539 0.12304688 0.83580886 0.20859375] | 1H NMR | 400 MHz | CDCl3 | 5.67-5.64 (m, 1H), 5.37 (dd, J = 15.1, 7.3 Hz, 1H), 4.07-3.97 (m, 2H), 2.93-2.88 (m, 2H), 2.03-1.95 (m, 2H), 1.41-1.38 (m, 2H), 1.29 (d, J = 6.3 Hz, 3H), 1.04-0.97 (m, 2H), 0.90 (t, J = 7.3 Hz, 3H), 0.04 (s, 9H) | null | [('m', [], '1H', 5.67, 5.64), ('dd', ['15.1Hz', '7.3Hz'], '1H', 5.37, 5.37), ('m', [], '2H', 4.07, 3.97), ('m', [], '2H', 2.93, 2.88), ('m', [], '2H', 2.03, 1.95), ('m', [], '2H', 1.41, 1.38), ('d', ['6.3Hz'], '3H', 1.29, 1.29), ('m', [], '2H', 1.04, 0.97), ('t', ['7.3Hz'], '3H', 0.9, 0.9), ('s', [], '9H', 0.04, 0.04)] | 27 | 11 | 27 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@H](/C=C/CCC)C | 16 | 16 | [0.14952798 0.24394532 0.27694461 0.27089845] | [0.14206539 0.12304688 0.83580886 0.20859375] | 13C NMR | 100 MHz | CDCl3 | 132.3, 131.4, 51.7, 50.0, 34.1, 22.7, 22.2, 13.6, 10.6,-2.0 | null | [(132.3, None, None), (131.4, None, None), (51.7, None, None), (50.0, None, None), (34.1, None, None), (22.7, None, None), (22.2, None, None), (13.6, None, None), (10.6, None, None), (-2.0, None, None)] | 12 | 10 | 10 |
10.1002_anie.201208906 | CC[Si](CC)(CC)N[C@H](/C=C/CCCC)C | 16 | 16 | [0.14482931 0.50390629 0.28938224 0.53203128] | [0.14095983 0.50234376 0.83636167 0.73046882] | 1H NMR | 400 MHz | CDCl3 | 5.70-5.63 (m, 1H), 5.36 (dd, J = 15.1, 6.8 Hz, 1H), 4.11-4.09 (m, 1H), 4.04-3.96 (m, 2H), 2.94-2.89 (m, 2H), 2.05-2.00 (m, 2H), 1.39-1.31 (m, 4H), 1.29 (d, J = 6.3 Hz, 3H), 1.04-0.98 (m,2H), 0.89 (t, J = 6.8 Hz, 3H), 0.04 (s, 9H) | null | [('m', [], '1H', 5.7, 5.63), ('dd', ['15.1Hz', '6.8Hz'], '1H', 5.36, 5.36), ('m', [], '1H', 4.11, 4.09), ('m', [], '2H', 4.04, 3.96), ('m', [], '2H', 2.94, 2.89), ('m', [], '2H', 2.05, 2.0), ('m', [], '4H', 1.39, 1.31), ('d', ['6.3Hz'], '3H', 1.29, 1.29), ('m', [], '2H', 1.04, 0.98), ('t', ['6.8Hz'], '3H', 0.89, 0.89),... | 31 | 11 | 30 |
10.1002_anie.201208906 | CC[Si](CC)(CC)N[C@H](/C=C/CCCC)C | 16 | 16 | [0.14482931 0.50390629 0.28938224 0.53203128] | [0.14095983 0.50234376 0.83636167 0.73046882] | 13C NMR | 100 MHz | CDCl3 | 132.5, 131.2, 51.7, 50.0, 31.8, 31.3, 22.8, 22.2, 13.9, 10.6,-2.0 | null | [(132.5, None, None), (131.2, None, None), (51.7, None, None), (50.0, None, None), (31.8, None, None), (31.3, None, None), (22.8, None, None), (22.2, None, None), (13.9, None, None), (10.6, None, None), (-2.0, None, None)] | 14 | 10 | 11 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@@H](/C=C/c1ccccc1)C | 17 | 17 | [0.14510571 0.27050783 0.27335151 0.31738281] | [0.14261818 0.12324219 0.83580886 0.23144533] | 13C NMR | 100 MHz | CDCl3 | 135.5, 133.8, 133.3, 129.6, 128.7, 127.7, 63.2, 51.5, 50.1, 35.5, 26.8, 22.5, 19.2, 10.6,-2.0 | null | [(135.5, None, None), (133.8, None, None), (133.3, None, None), (129.6, None, None), (128.7, None, None), (127.7, None, None), (63.2, None, None), (51.5, None, None), (50.1, None, None), (35.5, None, None), (26.8, None, None), (22.5, None, None), (19.2, None, None), (10.6, None, None), (-2.0, None, None)] | 15 | 11 | 15 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@@H](/C=C/c1ccccc1)C | 17 | 17 | [0.14510571 0.27050783 0.27335151 0.31738281] | [0.14261818 0.12324219 0.83580886 0.23144533] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.21 (m, 5H), 6.59 (d, J = 15.6 Hz, 1H), 6.11 (dd, J = 16.1, 6.8 Hz, 1H), 4.28-4.18 (m, 2H), 3.01-2.88 (m, 2H), 1.42 (d, J = 6.3 Hz, 3H), 1.08-0.95 (m, 2H),-0.05 (s, 9H) | null | [('m', [], '5H', 7.42, 7.21), ('d', ['15.6Hz'], '1H', 6.59, 6.59), ('dd', ['16.1Hz', '6.8Hz'], '1H', 6.11, 6.11), ('m', [], '2H', 4.28, 4.18), ('m', [], '2H', 3.01, 2.88), ('d', ['6.3Hz'], '3H', 1.42, 1.42), ('m', [], '2H', 1.08, 0.95), ('s', [], '9H', -0.05, -0.05)] | 25 | 11 | 25 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@@H](/C=C/c1ccccc1)C | 17 | 17 | [0.14510571 0.27050783 0.27335151 0.31738281] | [0.14261818 0.12324219 0.83580886 0.23144533] | 13C NMR | 100 MHz | CDCl3 | 136.0, 131.1, 130.4, 128.6, 128.0, 126.4, 51.9, 50.2, 22.5, 10.6,-2.1 | null | [(136.0, None, None), (131.1, None, None), (130.4, None, None), (128.6, None, None), (128.0, None, None), (126.4, None, None), (51.9, None, None), (50.2, None, None), (22.5, None, None), (10.6, None, None), (-2.1, None, None)] | 15 | 11 | 11 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@@H](/C=C/C(c1ccccc1)=O)C | 17 | 17 | [0.14952798 0.50859378 0.2940809 0.55468754] | [0.13874869 0.50156252 0.83691442 0.75468753] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 7.3 Hz, 2H), 7.59 (dd, J = 7.3, 7.3 Hz, 1H), 7.49 (dd, J = 7.3, 7.3 Hz, 2H), 7.12 (d, J = 15.6 Hz, 1H), 6.91 (dd, J = 15.6, 5.8 Hz, 1H), 4.41-4.30 (m, 2H), 2.98-2.93 (m, 2H), 1.45 (d, J = 6.3 Hz, 3H), 1.06-1.01 (m, 2H), 0.01 (s, 9H) | null | [('d', ['7.3Hz'], '2H', 7.95, 7.95), ('dd', ['7.3Hz', '7.3Hz'], '1H', 7.59, 7.59), ('dd', ['7.3Hz', '7.3Hz'], '2H', 7.49, 7.49), ('d', ['15.6Hz'], '1H', 7.12, 7.12), ('dd', ['15.6Hz', '5.8Hz'], '1H', 6.91, 6.91), ('m', [], '2H', 4.41, 4.3), ('m', [], '2H', 2.98, 2.93), ('d', ['6.3Hz'], '3H', 1.45, 1.45), ('m', [], '2H'... | 25 | 11 | 25 |
10.1002_anie.201208906 | C[Si](C)(C)CCS(=O)(=O)N[C@@H](/C=C/C(c1ccccc1)=O)C | 17 | 17 | [0.14952798 0.50859378 0.2940809 0.55468754] | [0.13874869 0.50156252 0.83691442 0.75468753] | 13C NMR | 100 MHz | CDCl3 | 189.9, 147.6, 137.3, 133.2, 128.7, 128.6, 125.4, 51.0, 50.5, 21.9, 10.7,-2.1 | null | [(189.9, None, None), (147.6, None, None), (137.3, None, None), (133.2, None, None), (128.7, None, None), (128.6, None, None), (125.4, None, None), (51.0, None, None), (50.5, None, None), (21.9, None, None), (10.7, None, None), (-2.1, None, None)] | 16 | 12 | 12 |
10.1021_ja2002346 | O(C(N)=S)C(C)(C)C | 5 | 4 | [0.11791131 0.12246094 0.2104205 0.16367188] | [0.11424633 0.84843753 0.8826287 0.89218756] | 1H NMR | 400 MHz | CDCl3 | 7.08 (s, 1 H), 6.27 (s, 1 H), 4.34 (t, J = 6.8 Hz, 2 H), 1.62 (m, 2 H), 1.33 (m, 2 H), 0.88 (t, J = 7.5 Hz, 3H) | null | [('s', [], '1H', 7.08, 7.08), ('s', [], '1H', 6.27, 6.27), ('t', ['6.8Hz'], '2H', 4.34, 4.34), ('m', [], '2H', 1.62, 1.62), ('m', [], '2H', 1.33, 1.33), ('t', ['7.5Hz'], '3H', 0.88, 0.88)] | 11 | 2 | 11 |
10.1021_ja2002346 | O(C(N)=S)C(C)(C)C | 5 | 4 | [0.11791131 0.12246094 0.2104205 0.16367188] | [0.11424633 0.84843753 0.8826287 0.89218756] | 13C NMR | 100 MHz | CDCl3 | 192.69, 71.61, 30.53, 18.95, 13.69 | null | [(192.69, None, None), (71.61, None, None), (30.53, None, None), (18.95, None, None), (13.69, None, None)] | 5 | 3 | 5 |
10.1021_ol902609k | C(=C=CC(C)C)(C(O)C1CCCCC1)[Si](C)(C)C | 2 | 2 | [0.41401657 0.16992189 0.58134196 0.24023439] | [0.11525736 0.27617189 0.88363977 0.39882814] | 1H NMR | 300 MHz | CDCl3 | 5.10 (dd, J = 6.0, 2.4 Hz, 1H), 3.88 (brs, 1H), 2.30 (dq, J = 6.0, 6.6 Hz, 1H), 1.63-1.77 (m, 6H), 1.28-1.43 (m, 1H), 1.18-1.25 (m, 5H), 1.01 (d, J = 7.2 Hz, 6H), 0.12 (s, 9H) | null | [('dd', ['6.0Hz', '2.4Hz'], '1H', 5.1, 5.1), ('brs', [], '1H', 3.88, 3.88), ('dq', ['6.0Hz', '6.6Hz'], '1H', 2.3, 2.3), ('m', [], '6H', 1.77, 1.63), ('m', [], '1H', 1.43, 1.28), ('m', [], '5H', 1.25, 1.18), ('d', ['7.2Hz'], '6H', 1.01, 1.01), ('s', [], '9H', 0.12, 0.12)] | 30 | 10 | 30 |
10.1021_ol902609k | C(=C=CC(C)C)(C(O)C1CCCCC1)[Si](C)(C)C | 2 | 2 | [0.41401657 0.16992189 0.58134196 0.24023439] | [0.11525736 0.27617189 0.88363977 0.39882814] | 13C NMR | 75 MHz | CDCl3 | 202.3, 103.0, 97.1, 74.8, 43.7, 30.6, 28.0, 26.7, 26.49, 26.45, 26.1, 23.1, 23.0,-0.8 | null | [(202.3, None, None), (103.0, None, None), (97.1, None, None), (74.8, None, None), (43.7, None, None), (30.6, None, None), (28.0, None, None), (26.7, None, None), (26.49, None, None), (26.45, None, None), (26.1, None, None), (23.1, None, None), (23.0, None, None), (-0.8, None, None)] | 16 | 11 | 14 |
10.1021_acs.orglett.2c03465 | C#Cc1ccc(-c2cnc3ccccc3n2)cc1 | 11 | 11 | [0.15105939 0.46328126 0.34326659 0.53984378] | [0.14802163 0.46875004 0.84946742 0.66757818] | 1H NMR | 400 MHz | CDCl3 | 9.29 (s, 1H), 8.16 (d, J = 8.4 Hz, 2H), 8.11 (t, J = 7.6 Hz, 2H), 7.79-7.71 (m, 2H), 7.66 (d, J = 8.4 Hz, 2H), 3.24 (s, 1H) | null | [('s', [], '1H', 9.29, 9.29), ('d', ['8.4Hz'], '2H', 8.16, 8.16), ('t', ['7.6Hz'], '2H', 8.11, 8.11), ('m', [], '2H', 7.79, 7.71), ('d', ['8.4Hz'], '2H', 7.66, 7.66), ('s', [], '1H', 3.24, 3.24)] | 10 | 8 | 10 |
10.1021_acs.orglett.2c03465 | C#Cc1ccc(-c2cnc3ccccc3n2)cc1 | 11 | 11 | [0.15105939 0.46328126 0.34326659 0.53984378] | [0.14802163 0.46875004 0.84946742 0.66757818] | 13C NMR | 101 MHz | CDCl3 | 150.8, 143.1, 142.3, 141.7, 136.9, 132.9, 130.5, 129.9, 129.7, 129.2, 127.4, 124.1, 83.3, 79.4 | null | [(150.8, None, None), (143.1, None, None), (142.3, None, None), (141.7, None, None), (136.9, None, None), (132.9, None, None), (130.5, None, None), (129.9, None, None), (129.7, None, None), (129.2, None, None), (127.4, None, None), (124.1, None, None), (83.3, None, None), (79.4, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.2c03465 | c1(C(C)(C)C)ccc2nc(-c3ccccc3)cnc2c1 | 12 | 12 | [0.15078323 0.25468751 0.31150819 0.29960939] | [0.14802163 0.09785157 0.84836274 0.18554689] | 1H NMR | 400 MHz | CDCl3 | 9.30 (s, 1H), 8.18 (d, J = 7.2 Hz, 2H), 8.10 (d, J = 8.8 Hz, 1H), 8.07 (d, J = 2.0 Hz, 1H), 7.89 (dd, J = 8.8, 2.0 Hz, 1H), 7.59-7.50 (m, 3H), 1.47 (s, 9H) | null | [('s', [], '1H', 9.3, 9.3), ('d', ['7.2Hz'], '2H', 8.18, 8.18), ('d', ['8.8Hz'], '1H', 8.1, 8.1), ('d', ['2.0Hz'], '1H', 8.07, 8.07), ('dd', ['8.8Hz', '2.0Hz'], '1H', 7.89, 7.89), ('m', [], '3H', 7.59, 7.5), ('s', [], '9H', 1.47, 1.47)] | 18 | 8 | 18 |
10.1021_acs.orglett.2c03465 | c1(C(C)(C)C)ccc2nc(-c3ccccc3)cnc2c1 | 12 | 12 | [0.15078323 0.25468751 0.31150819 0.29960939] | [0.14802163 0.09785157 0.84836274 0.18554689] | 13C NMR | 101 MHz | CDCl3 | 153.3, 151.5, 143.4, 141.7, 140.9, 137.2, 130.1, 129.4, 129.3, 129.1, 127.6, 124.5, 35.4, 31.3 | null | [(153.3, None, None), (151.5, None, None), (143.4, None, None), (141.7, None, None), (140.9, None, None), (137.2, None, None), (130.1, None, None), (129.4, None, None), (129.3, None, None), (129.1, None, None), (127.6, None, None), (124.5, None, None), (35.4, None, None), (31.3, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3ccc(C(C)(C)C)cc3n2)ccccc1 | 12 | 12 | [0.14802163 0.50976566 0.30708965 0.5542969 ] | [0.14691699 0.50546877 0.84836274 0.70390628] | 1H NMR | 400 MHz | CDCl3 | 9.27 (s, 1H), 8.18 (d, J = 7.2 Hz, 2H), 8.11 (d, J = 2.0 Hz, 1H), 8.06 (d, J = 8.8 Hz, 1H), 7.85 (dd, J = 8.8, 2.0 Hz, 1H), 7.59-7.50 (m, 3H), 1.47 (s, 9H) | null | [('s', [], '1H', 9.27, 9.27), ('d', ['7.2Hz'], '2H', 8.18, 8.18), ('d', ['2.0Hz'], '1H', 8.11, 8.11), ('d', ['8.8Hz'], '1H', 8.06, 8.06), ('dd', ['8.8Hz', '2.0Hz'], '1H', 7.85, 7.85), ('m', [], '3H', 7.59, 7.5), ('s', [], '9H', 1.47, 1.47)] | 18 | 8 | 18 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3ccc(C(C)(C)C)cc3n2)ccccc1 | 12 | 12 | [0.14802163 0.50976566 0.30708965 0.5542969 ] | [0.14691699 0.50546877 0.84836274 0.70390628] | 13C NMR | 101 MHz | CDCl3 | 154.0, 152.0, 142.9, 142.3, 140.2, 137.2, 130.2, 129.3, 128.7, 128.6, 127.6, 125.0, 35.4, 31.3 | null | [(154.0, None, None), (152.0, None, None), (142.9, None, None), (142.3, None, None), (140.2, None, None), (137.2, None, None), (130.2, None, None), (129.3, None, None), (128.7, None, None), (128.6, None, None), (127.6, None, None), (125.0, None, None), (35.4, None, None), (31.3, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3cccc(C)c3n2)ccccc1 | 12 | 12 | [0.15188787 0.75859378 0.2703604 0.81953129] | [0.14360308 0.76523443 0.84836274 0.89062507] | 1H NMR | 400 MHz | CDCl3 | 9.33 (s, 1H), 8.19 (d, J = 7.2 Hz, 2H), 8.00 (d, J = 8.4 Hz, 1H), 7.67 (t, J = 7.2 Hz, 1H), 7.59-7.50 (m, 4H), 2.83 (s, 3H) | null | [('s', [], '1H', 9.33, 9.33), ('d', ['7.2Hz'], '2H', 8.19, 8.19), ('d', ['8.4Hz'], '1H', 8.0, 8.0), ('t', ['7.2Hz'], '1H', 7.67, 7.67), ('m', [], '4H', 7.59, 7.5), ('s', [], '3H', 2.83, 2.83)] | 12 | 8 | 12 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3c(C)cccc3n2)ccccc1 | 13 | 13 | [0.15133554 0.16582032 0.27008423 0.22597658] | [0.14802163 0.17265626 0.84836274 0.33359377] | 1H NMR | 400 MHz | CDCl3 | 9.33 (s, 1H), 8.26 (d, J = 7.2 Hz, 2H), 7.95 (dd, J = 7.2, 2.8 Hz, 1H), 7.65-7.49 (m, 5H), 2.88 (s, 3H) | null | [('s', [], '1H', 9.33, 9.33), ('d', ['7.2Hz'], '2H', 8.26, 8.26), ('dd', ['7.2Hz', '2.8Hz'], '1H', 7.95, 7.95), ('m', [], '5H', 7.65, 7.49), ('s', [], '3H', 2.88, 2.88)] | 12 | 8 | 12 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3c(C)cccc3n2)ccccc1 | 13 | 13 | [0.15133554 0.16582032 0.27008423 0.22597658] | [0.14802163 0.17265626 0.84836274 0.33359377] | 13C NMR | 101 MHz | CDCl3 | 150.3, 142.8, 141.8, 141.5, 138.1, 137.2, 130.3, 130.2, 129.4, 129.2, 127.6, 127.0, 17.2 | null | [(150.3, None, None), (142.8, None, None), (141.8, None, None), (141.5, None, None), (138.1, None, None), (137.2, None, None), (130.3, None, None), (130.2, None, None), (129.4, None, None), (129.2, None, None), (127.6, None, None), (127.0, None, None), (17.2, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3cccc(F)c3n2)ccccc1 | 13 | 13 | [0.15133554 0.38789063 0.27063657 0.44882815] | [0.1474693 0.39609377 0.84781045 0.63046881] | 1H NMR | 400 MHz | CDCl3 | 9.37 (s, 1H), 8.21 (d, J = 6.6 Hz, 2H), 7.97 (d, J = 8.4 Hz, 1H), 7.75-7.70 (m, 1H), 7.61-7.53 (m, 3H), 7.44 (t, J = 8.8 Hz, 1H) | null | [('s', [], '1H', 9.37, 9.37), ('d', ['6.6Hz'], '2H', 8.21, 8.21), ('d', ['8.4Hz'], '1H', 7.97, 7.97), ('m', [], '1H', 7.75, 7.7), ('m', [], '3H', 7.61, 7.53), ('t', ['8.8Hz'], '1H', 7.44, 7.44)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3cccc(F)c3n2)ccccc1 | 13 | 13 | [0.15133554 0.38789063 0.27063657 0.44882815] | [0.1474693 0.39609377 0.84781045 0.63046881] | 13C NMR | 101 MHz | CDCl3 | 157.5 (d, J = 261.6 Hz), 152.8, 143.5, 143.4 (d, J = 2.0 Hz), 136.4, 132.2 (d, J = 13.1 Hz), 130.8, 129.9 (d, J = 8.1 Hz), 129.4, 127.8, 125.5 (d, J = 4.0 Hz), 113.7 (d, J = 18.2 Hz) | null | [(157.5, 'd', 261.6), (152.8, None, None), (143.5, None, None), (143.4, 'd', 2.0), (136.4, None, None), (132.2, 'd', 13.1), (130.8, None, None), (129.9, 'd', 8.1), (129.4, None, None), (127.8, None, None), (125.5, 'd', 4.0), (113.7, 'd', 18.2)] | 14 | 12 | 12 |
10.1021_acs.orglett.2c03465 | Fc1cccc2nc(-c3ccccc3)cnc12 | 13 | 13 | [0.1516117 0.68398439 0.27008423 0.7449219 ] | [0.14581235 0.69140632 0.84836274 0.88984379] | 1H NMR | 400 MHz | CDCl3 | 9.38 (s, 1H), 8.24 (d, J = 7.0 Hz, 2H), 7.94 (d, J = 8.4 Hz, 1H), 7.71-7.65 (m, 1H), 7.58-7.46 (m, 4H) | null | [('s', [], '1H', 9.38, 9.38), ('d', ['7.0Hz'], '2H', 8.24, 8.24), ('d', ['8.4Hz'], '1H', 7.94, 7.94), ('m', [], '1H', 7.71, 7.65), ('m', [], '4H', 7.58, 7.46)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | Fc1cccc2nc(-c3ccccc3)cnc12 | 13 | 13 | [0.1516117 0.68398439 0.27008423 0.7449219 ] | [0.14581235 0.69140632 0.84836274 0.88984379] | 13C NMR | 101 MHz | CDCl3 | 157.6 (d, J = 262.6 Hz), 151.9 (d, J = 3.0 Hz), 144.3, 142.6, 136.4, 133.2 (d, J = 12.1 Hz), 130.7, 129.4, 129.0 (d, J = 9.1 Hz), 127.8, 125.0 (d, J = 5.1 Hz), 114.5 (d, J = 18.2 Hz) | null | [(157.6, 'd', 262.6), (151.9, 'd', 3.0), (144.3, None, None), (142.6, None, None), (136.4, None, None), (133.2, 'd', 12.1), (130.7, None, None), (129.4, None, None), (129.0, 'd', 9.1), (127.8, None, None), (125.0, 'd', 5.1), (114.5, 'd', 18.2)] | 14 | 12 | 12 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3cccc(Cl)c3n2)ccccc1 | 14 | 14 | [0.1516117 0.16640626 0.27091271 0.22734376] | [0.1474693 0.17285158 0.84836274 0.37167971] | 1H NMR | 400 MHz | CDCl3 | 9.42 (s, 1H), 8.20 (d, J = 6.8 Hz, 2H), 8.08 (d, J = 8.4 Hz, 1H), 7.84 (d, J = 7.6 Hz, 1H), 7.70 (t, J = 8.0 Hz, 1H), 7.60-7.52 (m, 3H) | null | [('s', [], '1H', 9.42, 9.42), ('d', ['6.8Hz'], '2H', 8.2, 8.2), ('d', ['8.4Hz'], '1H', 8.08, 8.08), ('d', ['7.6Hz'], '1H', 7.84, 7.84), ('t', ['8.0Hz'], '1H', 7.7, 7.7), ('m', [], '3H', 7.6, 7.52)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3cccc(Cl)c3n2)ccccc1 | 14 | 14 | [0.1516117 0.16640626 0.27091271 0.22734376] | [0.1474693 0.17285158 0.84836274 0.37167971] | 13C NMR | 101 MHz | CDCl3 | 152.6, 143.7, 143.5, 138.5, 136.3, 133.1, 130.8, 130.1, 129.6, 129.4, 128.9, 127.8 | null | [(152.6, None, None), (143.7, None, None), (143.5, None, None), (138.5, None, None), (136.3, None, None), (133.1, None, None), (130.8, None, None), (130.1, None, None), (129.6, None, None), (129.4, None, None), (128.9, None, None), (127.8, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3c(Cl)cccc3n2)ccccc1 | 14 | 14 | [0.1516117 0.42500001 0.27008423 0.48593752] | [0.14691699 0.43359379 0.84836274 0.63046881] | 1H NMR | 400 MHz | CDCl3 | 9.39 (s, 1H), 8.30 (d, J = 7.0 Hz, 2H), 8.05 (d, J = 8.4 Hz, 1H), 7.89 (d, J = 7.6 Hz, 1H), 7.66 (t, J = 8.0 Hz, 1H), 7.61-7.53 (m, 3H) | null | [('s', [], '1H', 9.39, 9.39), ('d', ['7.0Hz'], '2H', 8.3, 8.3), ('d', ['8.4Hz'], '1H', 8.05, 8.05), ('d', ['7.6Hz'], '1H', 7.89, 7.89), ('t', ['8.0Hz'], '1H', 7.66, 7.66), ('m', [], '3H', 7.61, 7.53)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3c(Cl)cccc3n2)ccccc1 | 14 | 14 | [0.1516117 0.42500001 0.27008423 0.48593752] | [0.14691699 0.43359379 0.84836274 0.63046881] | 13C NMR | 101 MHz | CDCl3 | 152.0, 143.9, 142.6, 139.2, 136.4, 133.7, 130.8, 130.4, 129.4, 129.3, 128.3, 127.9 | null | [(152.0, None, None), (143.9, None, None), (142.6, None, None), (139.2, None, None), (136.4, None, None), (133.7, None, None), (130.8, None, None), (130.4, None, None), (129.4, None, None), (129.3, None, None), (128.3, None, None), (127.9, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3cccc(C(F)(F)F)c3n2)ccccc1 | 14 | 14 | [0.15133554 0.68828128 0.27118888 0.74843751] | [0.14857395 0.69218753 0.84836274 0.88984379] | 13C NMR | 101 MHz | CDCl3 | 152.6, 144.0, 142.5, 138.5, 136.2, 134.2, 130.9, 129.4, 129.0, 128.1, 127.8, 127.78, 127.76, 125.1, 122.4 | null | [(152.6, None, None), (144.0, None, None), (142.5, None, None), (138.5, None, None), (136.2, None, None), (134.2, None, None), (130.9, None, None), (129.4, None, None), (129.0, None, None), (128.1, None, None), (127.8, None, None), (127.78, None, None), (127.76, None, None), (125.1, None, None), (122.4, None, None)] | 15 | 13 | 15 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3c(C(F)(F)F)cccc3n2)ccccc1 | 15 | 15 | [0.15105939 0.17421876 0.2717412 0.23554688] | [0.14581235 0.17275392 0.84946742 0.40781252] | 1H NMR | 400 MHz | CDCl3 | 9.47 (s, 1H), 8.34 (d, J = 8.4 Hz, 1H), 8.21 (d, J = 6.6 Hz, 2H), 8.09 (d, J = 7.4 Hz, 1H), 7.82 (t, J = 8.0 Hz, 1H), 7.61-7.53 (m, 3H) | null | [('s', [], '1H', 9.47, 9.47), ('d', ['8.4Hz'], '1H', 8.34, 8.34), ('d', ['6.6Hz'], '2H', 8.21, 8.21), ('d', ['7.4Hz'], '1H', 8.09, 8.09), ('t', ['8.0Hz'], '1H', 7.82, 7.82), ('m', [], '3H', 7.61, 7.53)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3c(C(F)(F)F)cccc3n2)ccccc1 | 15 | 15 | [0.15105939 0.17421876 0.2717412 0.23554688] | [0.14581235 0.17275392 0.84946742 0.40781252] | 13C NMR | 101 MHz | CDCl3 | 152.6, 144.0, 142.5, 138.5, 136.2, 134.3, 130.9, 129.5, 129.0, 128.2, 127.9, 127.85, 127.8, 125.1, 122.4 | null | [(152.6, None, None), (144.0, None, None), (142.5, None, None), (138.5, None, None), (136.2, None, None), (134.3, None, None), (130.9, None, None), (129.5, None, None), (129.0, None, None), (128.2, None, None), (127.9, None, None), (127.85, None, None), (127.8, None, None), (125.1, None, None), (122.4, None, None)] | 15 | 13 | 15 |
10.1021_acs.orglett.2c03465 | Fc1ccc2nc(-c3ccccc3)cnc2c1 | 15 | 15 | [0.15188787 0.46171878 0.29742406 0.50546877] | [0.14691699 0.46953128 0.84836274 0.66796882] | 1H NMR | 400 MHz | CDCl3 | 9.32 (s, 1H), 8.18-8.13 (m, 3H), 7.74 (d, J = 9.0, 2.0 Hz, 1H), 7.59-7.50 (m, 4H) | null | [('s', [], '1H', 9.32, 9.32), ('m', [], '3H', 8.18, 8.13), ('d', ['9.0Hz', '2.0Hz'], '1H', 7.74, 7.74), ('m', [], '4H', 7.59, 7.5)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | Fc1ccc2nc(-c3ccccc3)cnc2c1 | 15 | 15 | [0.15188787 0.46171878 0.29742406 0.50546877] | [0.14691699 0.46953128 0.84836274 0.66796882] | 13C NMR | 101 MHz | CDCl3 | 162.6 (d, J = 252.5 Hz), 151.4 (d, J = 3.0 Hz), 144.2, 142.4 (d, J = 13.1 Hz), 139.6, 136.6, 131.8 (d, J = 10.1 Hz), 130.4, 129.3, 127.6, 120.8 (d, J = 26.3 Hz), 112.8 (d, J = 21.2 Hz) | null | [(162.6, 'd', 252.5), (151.4, 'd', 3.0), (144.2, None, None), (142.4, 'd', 13.1), (139.6, None, None), (136.6, None, None), (131.8, 'd', 10.1), (130.4, None, None), (129.3, None, None), (127.6, None, None), (120.8, 'd', 26.3), (112.8, 'd', 21.2)] | 14 | 12 | 12 |
10.1021_acs.orglett.2c03465 | Fc1ccc2ncc(-c3ccccc3)nc2c1 | 15 | 15 | [0.1516117 0.72031256 0.29659558 0.76406251] | [0.12813812 0.72890626 0.84836274 0.88984379] | 1H NMR | 400 MHz | CDCl3 | 9.29 (s, 1H), 8.20 (d, J = 6.8 Hz, 2H), 8.12 (dd, J = 9.2, 5.8 Hz, 1H), 7.78 (dd, J = 9.2, 2.8 Hz, 1H), 7.60-7.50 (m, 4H) | null | [('s', [], '1H', 9.29, 9.29), ('d', ['6.8Hz'], '2H', 8.2, 8.2), ('dd', ['9.2Hz', '5.8Hz'], '1H', 8.12, 8.12), ('dd', ['9.2Hz', '2.8Hz'], '1H', 7.78, 7.78), ('m', [], '4H', 7.6, 7.5)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | Clc1ccc2nc(-c3ccccc3)cnc2c1 | 16 | 16 | [0.1681813 0.21015626 0.32310692 0.25468751] | [0.14857395 0.09868164 0.84836274 0.14902344] | 1H NMR | 400 MHz | CDCl3 | 9.29 (s, 1H), 8.16 (d, J = 7.4 Hz, 2H), 8.08 (s, 1H), 8.06 (d, J = 9.0 Hz, 1H), 7.69 (dd, J = 9.0 Hz, 1H), 7.57-7.50 (m, 3H) | null | [('s', [], '1H', 9.29, 9.29), ('d', ['7.4Hz'], '2H', 8.16, 8.16), ('s', [], '1H', 8.08, 8.08), ('d', ['9.0Hz'], '1H', 8.06, 8.06), ('dd', ['9.0Hz'], '1H', 7.69, 7.69), ('m', [], '3H', 7.57, 7.5)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | Clc1ccc2nc(-c3ccccc3)cnc2c1 | 16 | 16 | [0.1681813 0.21015626 0.32310692 0.25468751] | [0.14857395 0.09868164 0.84836274 0.14902344] | 13C NMR | 101 MHz | CDCl3 | 152.0, 144.2, 141.9, 140.9, 136.4, 135.3, 131.4, 130.9, 130.5, 129.3, 128.2, 127.6 | null | [(152.0, None, None), (144.2, None, None), (141.9, None, None), (140.9, None, None), (136.4, None, None), (135.3, None, None), (131.4, None, None), (130.9, None, None), (130.5, None, None), (129.3, None, None), (128.2, None, None), (127.6, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3ccc(Cl)cc3n2)ccccc1 | 16 | 16 | [0.15105939 0.47812502 0.30570885 0.52343754] | [0.14691699 0.46875004 0.85167668 0.66796882] | 1H NMR | 400 MHz | CDCl3 | 9.29 (s, 1H), 8.18 (d, J = 7.2 Hz, 2H), 8.13 (s, 1H), 8.03 (d, J = 9.0 Hz, 1H), 7.66 (d, J = 9.0 Hz, 1H), 7.58-7.51 (m, 3H) | null | [('s', [], '1H', 9.29, 9.29), ('d', ['7.2Hz'], '2H', 8.18, 8.18), ('s', [], '1H', 8.13, 8.13), ('d', ['9.0Hz'], '1H', 8.03, 8.03), ('d', ['9.0Hz'], '1H', 7.66, 7.66), ('m', [], '3H', 7.58, 7.51)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3ccc(Cl)cc3n2)ccccc1 | 16 | 16 | [0.15105939 0.47812502 0.30570885 0.52343754] | [0.14691699 0.46875004 0.85167668 0.66796882] | 13C NMR | 101 MHz | CDCl3 | 152.6, 143.5, 142.8, 140.2, 136.4, 136.2, 130.7, 130.6, 130.5, 129.3, 128.6, 127.7 | null | [(152.6, None, None), (143.5, None, None), (142.8, None, None), (140.2, None, None), (136.4, None, None), (136.2, None, None), (130.7, None, None), (130.6, None, None), (130.5, None, None), (129.3, None, None), (128.6, None, None), (127.7, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.2c03465 | Brc1ccc2ncc(-c3ccccc3)nc2c1 | 17 | 17 | [0.15326867 0.17500001 0.30570885 0.21914064] | [0.1474693 0.1723633 0.84946742 0.37148439] | 1H NMR | 400 MHz | CDCl3 | 9.32 (s, 1H), 8.34 (d, J = 2.0 Hz, 1H), 8.19 (d, J = 6.6 Hz, 2H), 7.98 (d, J = 9.0 Hz, 1H), 7.81 (dd, J = 9.0, 2.0 Hz, 1H), 7.59-7.52 (m, 3H) | null | [('s', [], '1H', 9.32, 9.32), ('d', ['2.0Hz'], '1H', 8.34, 8.34), ('d', ['6.6Hz'], '2H', 8.19, 8.19), ('d', ['9.0Hz'], '1H', 7.98, 7.98), ('dd', ['9.0Hz', '2.0Hz'], '1H', 7.81, 7.81), ('m', [], '3H', 7.59, 7.52)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | Brc1ccc2ncc(-c3ccccc3)nc2c1 | 17 | 17 | [0.15326867 0.17500001 0.30570885 0.21914064] | [0.1474693 0.1723633 0.84946742 0.37148439] | 13C NMR | 101 MHz | CDCl3 | 152.6, 143.7, 143.1, 140.5, 136.4, 133.2, 132.0, 130.7, 130.6, 129.4, 127.8, 124.4 | null | [(152.6, None, None), (143.7, None, None), (143.1, None, None), (140.5, None, None), (136.4, None, None), (133.2, None, None), (132.0, None, None), (130.7, None, None), (130.6, None, None), (129.4, None, None), (127.8, None, None), (124.4, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3cc(C(F)(F)F)ccc3n2)ccccc1 | 17 | 17 | [0.1516117 0.43125002 0.31537444 0.47500001] | [0.14802163 0.43281251 0.84891508 0.63046881] | 1H NMR | 400 MHz | CDCl3 | 9.47 (s, 1H), 8.34 (d, J = 8.4 Hz, 1H), 8.21 (dd, J = 8.0, 1.6 Hz, 2H), 8.09 (d, J = 7.2 Hz, 1H), 7.83 (t, J = 8.0 Hz, 1H), 7.61-7.53 (m, 3H) | null | [('s', [], '1H', 9.47, 9.47), ('d', ['8.4Hz'], '1H', 8.34, 8.34), ('dd', ['8.0Hz', '1.6Hz'], '2H', 8.21, 8.21), ('d', ['7.2Hz'], '1H', 8.09, 8.09), ('t', ['8.0Hz'], '1H', 7.83, 7.83), ('m', [], '3H', 7.61, 7.53)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3cc(C(F)(F)F)ccc3n2)ccccc1 | 17 | 17 | [0.1516117 0.43125002 0.31537444 0.47500001] | [0.14802163 0.43281251 0.84891508 0.63046881] | 13C NMR | 101 MHz | CDCl3 | 152.6, 144.0, 142.5, 138.5, 136.2, 134.3, 130.9, 129.5, 129.0, 127.9, 127.8, 125.1 | null | [(152.6, None, None), (144.0, None, None), (142.5, None, None), (138.5, None, None), (136.2, None, None), (134.3, None, None), (130.9, None, None), (129.5, None, None), (129.0, None, None), (127.9, None, None), (127.8, None, None), (125.1, None, None)] | 15 | 13 | 12 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3ccc(C(F)(F)F)cc3n2)ccccc1 | 17 | 17 | [0.15188787 0.69140632 0.31537444 0.73671876] | [0.14857395 0.69218753 0.84891508 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 9.43 (s, 1H), 8.48 (s, 1H), 8.23 (t, J = 7.2 Hz, 3H), 7.91 (dd, J = 8.6, 1.2 Hz, 1H), 7.62-7.54 (m, 3H) | null | [('s', [], '1H', 9.43, 9.43), ('s', [], '1H', 8.48, 8.48), ('t', ['7.2Hz'], '3H', 8.23, 8.23), ('dd', ['8.6Hz', '1.2Hz'], '1H', 7.91, 7.91), ('m', [], '3H', 7.62, 7.54)] | 9 | 7 | 9 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3ccc(C(F)(F)F)cc3n2)ccccc1 | 17 | 17 | [0.15188787 0.69140632 0.31537444 0.73671876] | [0.14857395 0.69218753 0.84891508 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 153.2, 145.4, 142.7, 141.5, 136.2, 132.3, 132.0, 131.0, 130.6, 129.5, 127.8, 125.3 | null | [(153.2, None, None), (145.4, None, None), (142.7, None, None), (141.5, None, None), (136.2, None, None), (132.3, None, None), (132.0, None, None), (131.0, None, None), (130.6, None, None), (129.5, None, None), (127.8, None, None), (125.3, None, None)] | 15 | 13 | 12 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3cc(Cl)c(Cl)cc3n2)ccccc1 | 18 | 18 | [0.15078323 0.72187504 0.30543268 0.76718756] | [0.14802163 0.72890626 0.84836274 0.88984379] | 1H NMR | 400 MHz | CDCl3 | 9.28 (s, 1H), 8.23 (s, 1H), 8.20 (s, 1H), 8.16 (dd, J = 7.4, 1.8 Hz, 2H), 7.59-7.52 (m, 3H) | null | [('s', [], '1H', 9.28, 9.28), ('s', [], '1H', 8.23, 8.23), ('s', [], '1H', 8.2, 8.2), ('dd', ['7.4Hz', '1.8Hz'], '2H', 8.16, 8.16), ('m', [], '3H', 7.59, 7.52)] | 8 | 6 | 8 |
10.1021_acs.orglett.2c03465 | c1(-c2cnc3cc(Cl)c(Cl)cc3n2)ccccc1 | 18 | 18 | [0.15078323 0.72187504 0.30543268 0.76718756] | [0.14802163 0.72890626 0.84836274 0.88984379] | 13C NMR | 101 MHz | CDCl3 | 152.7, 144.4, 141.2, 140.4, 136.1, 135.0, 134.1, 130.9, 130.3, 129.9, 129.4, 127.7 | null | [(152.7, None, None), (144.4, None, None), (141.2, None, None), (140.4, None, None), (136.1, None, None), (135.0, None, None), (134.1, None, None), (130.9, None, None), (130.3, None, None), (129.9, None, None), (129.4, None, None), (127.7, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.2c03465 | c1(C(=O)C#Cc2ccc(-c3cnc4ccccc4n3)cc2)ccccc1 | 23 | 23 | [0.64400453 0.27109377 0.84504885 0.35546879] | [0.14691699 0.38515626 0.84946742 0.53984378] | 1H NMR | 400 MHz | CDCl3 | 9.36 (s, 1H), 8.29 (d, J = 8.4 Hz, 2H), 8.25 (d, J = 7.4 Hz, 2H), 8.19-8.13 (m, 2H), 7.87 (d, J = 8.4 Hz, 2H), 7.84-7.76 (m, 2H), 7.66 (t, J = 7.4 Hz, 1H), 7.55 (t, J = 7.6 Hz, 2H) | null | [('s', [], '1H', 9.36, 9.36), ('d', ['8.4Hz'], '2H', 8.29, 8.29), ('d', ['7.4Hz'], '2H', 8.25, 8.25), ('m', [], '2H', 8.19, 8.13), ('d', ['8.4Hz'], '2H', 7.87, 7.87), ('m', [], '2H', 7.84, 7.76), ('t', ['7.4Hz'], '1H', 7.66, 7.66), ('t', ['7.6Hz'], '2H', 7.55, 7.55)] | 14 | 10 | 14 |
10.1021_acs.orglett.2c03465 | c1(C(=O)C#Cc2ccc(-c3cnc4ccccc4n3)cc2)ccccc1 | 23 | 23 | [0.64400453 0.27109377 0.84504885 0.35546879] | [0.14691699 0.38515626 0.84946742 0.53984378] | 13C NMR | 101 MHz | CDCl3 | 177.9, 150.3, 143.0, 142.3, 141.9, 138.8, 136.9, 134.4, 133.8, 130.7, 130.2, 129.8, 129.7, 129.3, 128.8, 127.7, 121.9, 92.3, 88.4 | null | [(177.9, None, None), (150.3, None, None), (143.0, None, None), (142.3, None, None), (141.9, None, None), (138.8, None, None), (136.9, None, None), (134.4, None, None), (133.8, None, None), (130.7, None, None), (130.2, None, None), (129.8, None, None), (129.7, None, None), (129.3, None, None), (128.8, None, None), (127... | 23 | 19 | 19 |
10.1021_acs.orglett.2c03465 | C(#Cc1cccs1)c1ccc(-c2cnc3ccccc3n2)cc1 | 24 | 24 | [0.63792905 0.09140625 0.84449651 0.17578127] | [0.14691699 0.20507814 0.84836274 0.35742191] | 1H NMR | 400 MHz | CDCl3 | 9.32 (s, 1H), 8.20 (d, J = 8.2 Hz, 2H), 8.13 (t, J = 8.0 Hz, 2H), 7.80-7.72 (m, 2H), 7.69 (d, J = 8.2 Hz, 2H), 7.33-7.32 (m, 2H), 7.04-7.02 (m, 1H) | null | [('s', [], '1H', 9.32, 9.32), ('d', ['8.2Hz'], '2H', 8.2, 8.2), ('t', ['8.0Hz'], '2H', 8.13, 8.13), ('m', [], '2H', 7.8, 7.72), ('d', ['8.2Hz'], '2H', 7.69, 7.69), ('m', [], '2H', 7.33, 7.32), ('m', [], '1H', 7.04, 7.02)] | 12 | 10 | 12 |
10.1021_acs.orglett.2c03465 | C(#Cc1cccs1)c1ccc(-c2cnc3ccccc3n2)cc1 | 24 | 24 | [0.63792905 0.09140625 0.84449651 0.17578127] | [0.14691699 0.20507814 0.84836274 0.35742191] | 13C NMR | 101 MHz | CDCl3 | 150.9, 143.2, 142.4, 141.7, 136.4, 132.5, 132.2, 130.5, 129.9, 129.7, 129.2, 127.9, 127.5, 127.3, 125.0, 123.1, 92.9, 85.0 | null | [(150.9, None, None), (143.2, None, None), (142.4, None, None), (141.7, None, None), (136.4, None, None), (132.5, None, None), (132.2, None, None), (130.5, None, None), (129.9, None, None), (129.7, None, None), (129.2, None, None), (127.9, None, None), (127.5, None, None), (127.3, None, None), (125.0, None, None), (123... | 20 | 18 | 18 |
10.1002_chem.201404806 | c1ccc(CN2c3cccc4cccc(c34)N(Cc3ccccc3)C2([H])[H])cc1 | 1 | 1 | [0.41921052 0.16933595 0.58380173 0.22988283] | [0.07732473 0.2496094 0.92679215 0.2886719 ] | 1H NMR | 400 MHz | DMSO-d6 | 4.42 (s, 2H), 4.55 (s, 4H), 6.51 (d, J = 7.6 Hz, 2H), 7.09 (d, J = 8.1 Hz, 2H), 7.18-7.26 (m, 4H), 7.30-7.37 (m, 8H) | null | [('s', [], '2H', 4.42, 4.42), ('s', [], '4H', 4.55, 4.55), ('d', ['7.6Hz'], '2H', 6.51, 6.51), ('d', ['8.1Hz'], '2H', 7.09, 7.09), ('m', [], '4H', 7.26, 7.18), ('m', [], '8H', 7.37, 7.3)] | 22 | 8 | 22 |
10.1002_chem.201404806 | c1ccc(CN2c3cccc4cccc(c34)N(Cc3ccccc3)C2([H])[H])cc1 | 1 | 1 | [0.41921052 0.16933595 0.58380173 0.22988283] | [0.07732473 0.2496094 0.92679215 0.2886719 ] | 13C NMR | 100 MHz | DMSO-d6 | 53.34, 66.47, 104.03, 115.13, 116.98, 127.18, 127.43, 127.68, 128.95, 135.21, 138.50, 143.81 | null | [(53.34, None, None), (66.47, None, None), (104.03, None, None), (115.13, None, None), (116.98, None, None), (127.18, None, None), (127.43, None, None), (127.68, None, None), (128.95, None, None), (135.21, None, None), (138.5, None, None), (143.81, None, None)] | 25 | 12 | 12 |
10.1002_chem.201404806 | O=C1N(Cc2ccccc2)c2cccc3cccc(c23)N1Cc1ccccc1 | 3 | 3 | [0.42141977 0.16191407 0.58214476 0.22285157] | [0.08063865 0.24062501 0.92679215 0.30546878] | 1H NMR | 400 MHz | DMSO-d6 | 5.30 (s, 4H), 6.61-6.66 (m, 2H), 7.24-7.41 (m, 14H) | null | [('s', [], '4H', 5.3, 5.3), ('m', [], '2H', 6.66, 6.61), ('m', [], '14H', 7.41, 7.24)] | 20 | 7 | 20 |
10.1002_chem.201404806 | O=C1N(Cc2ccccc2)c2cccc3cccc(c23)N1Cc1ccccc1 | 3 | 3 | [0.42141977 0.16191407 0.58214476 0.22285157] | [0.08063865 0.24062501 0.92679215 0.30546878] | 13C NMR | 100 MHz | DMSO-d6 | 46.96, 105.97, 114.85, 119.66, 126.93, 127.56, 128.28, 129.16, 134.51, 136.75, 136.95, 151.59 | null | [(46.96, None, None), (105.97, None, None), (114.85, None, None), (119.66, None, None), (126.93, None, None), (127.56, None, None), (128.28, None, None), (129.16, None, None), (134.51, None, None), (136.75, None, None), (136.95, None, None), (151.59, None, None)] | 25 | 12 | 12 |
10.1002_chem.201404806 | CCCCN1c2cccc3cccc(c23)N(CCCC)C1 | 5 | 5 | [0.41203035 0.28359376 0.59153418 0.34921877] | [0.07787705 0.37167971 0.92623981 0.43437503] | 1H NMR | 400 MHz | DMSO-d6 | 0.94 (t, J = 7.4 Hz, 6H), 1.35-1.41 (m, 4H), 1.57-1.63 (m, 4H), 3.33 (t, J = 7.4 Hz, 4H), 4.25 (s, 2H), 6.47 (d, J = 7.6 Hz, 2H), 7.01 (d, J = 8.0 Hz, 2H), 7.20 (d, J = 8.0 Hz, 2H) | null | [('t', ['7.4Hz'], '6H', 0.94, 0.94), ('m', [], '4H', 1.41, 1.35), ('m', [], '4H', 1.63, 1.57), ('t', ['7.4Hz'], '4H', 3.33, 3.33), ('s', [], '2H', 4.25, 4.25), ('d', ['7.6Hz'], '2H', 6.47, 6.47), ('d', ['8.0Hz'], '2H', 7.01, 7.01), ('d', ['8.0Hz'], '2H', 7.2, 7.2)] | 26 | 8 | 26 |
10.1002_chem.201404806 | CCCCN1c2cccc3cccc(c23)N(CCCC)C1 | 5 | 5 | [0.41203035 0.28359376 0.59153418 0.34921877] | [0.07787705 0.37167971 0.92623981 0.43437503] | 13C NMR | 100 MHz | DMSO-d6 | 13.80, 19.87, 27.52, 48.45, 65.03, 102.12, 114.62, 115.63, 126.71, 134.91, 143.30 | null | [(13.8, None, None), (19.87, None, None), (27.52, None, None), (48.45, None, None), (65.03, None, None), (102.12, None, None), (114.62, None, None), (115.63, None, None), (126.71, None, None), (134.91, None, None), (143.3, None, None)] | 19 | 11 | 11 |
10.1002_chem.201404806 | CCCCN1C(=O)N(CCCC)c2cccc3cccc1c23 | 7 | 7 | [0.41534426 0.15410157 0.5882203 0.21894532] | [0.07622009 0.23886721 0.92789673 0.27832033] | 13C NMR | 100 MHz | DMSO-d6 | 13.71, 19.51, 27.48, 42.40, 104.10, 114.43, 118.58, 127.93, 134.34, 136.42, 149.72 | null | [(13.71, None, None), (19.51, None, None), (27.48, None, None), (42.4, None, None), (104.1, None, None), (114.43, None, None), (118.58, None, None), (127.93, None, None), (134.34, None, None), (136.42, None, None), (149.72, None, None)] | 19 | 11 | 11 |
10.1021_acs.orglett.3c02086 | Clc1cc(Br)c(Br)cc1Cl | 5 | 4 | [0.28831078 0.12812501 0.38330975 0.16796877] | [0.11598709 0.21289064 0.88039733 0.43593751] | 1H NMR | 500.2 MHz | not_known | 8.08 (s, 1H; H-3), 7.54 (s, 1H; H-6), 0.41 | null | [('s', [], '1H', 8.08, 8.08), ('s', [], '1H', 7.54, 7.54)] | 2 | 1 | 2 |
10.1039_d0qo00440e | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1 | 2 | 2 | [0.15078323 0.43906252 0.29328166 0.49765627] | [0.14802163 0.56015627 0.84836274 0.65703128] | 1H NMR | 400 MHz | CDCl3 | 5.15 (br. s, 1H), 3.70 (s, 6H), 3.27 (s, 2H), 2.19 (s, 6H) | null | [('brs', [], '1H', 5.15, 5.15), ('s', [], '6H', 3.7, 3.7), ('s', [], '2H', 3.27, 3.27), ('s', [], '6H', 2.19, 2.19)] | 15 | 4 | 15 |
10.1039_d0qo00440e | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1([2H])[2H] | 2 | 2 | [0.15105939 0.69921882 0.33001091 0.75703129] | [0.1474693 0.81953129 0.84891508 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 5.24 (br. s, 1H), 4.16 (q, J = 7.1 Hz, 4H), 2.18 (s, 6H), 1.27 (t, J = 6.8Hz, 6H) | null | [('brs', [], '1H', 5.24, 5.24), ('q', ['7.1Hz'], '4H', 4.16, 4.16), ('s', [], '6H', 2.18, 2.18), ('t', ['6.8Hz'], '6H', 1.27, 1.27)] | 19 | 5 | 17 |
10.1039_d0qo00440e | CC1=C(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)=C(C)N1 | 3 | 3 | [0.14967859 0.37421876 0.31924067 0.42812501] | [0.14802163 0.49296878 0.84946742 0.58984379] | 1H NMR | 400 MHz | CDCl3 | 4.98 (br. s, 1H), 3.14 (s, 2H), 2.14 (s, 6H), 1.47 (s, 18H) | null | [('brs', [], '1H', 4.98, 4.98), ('s', [], '2H', 3.14, 3.14), ('s', [], '6H', 2.14, 2.14), ('s', [], '18H', 1.47, 1.47)] | 27 | 4 | 27 |
10.1039_d0qo00440e | O=C(CCc1ccccc1Cl)ON1C(=O)c2ccccc2C1=O | 4 | 4 | [0.1509213 0.13300782 0.37612959 0.20546876] | [0.14857395 0.27070313 0.43964633 0.28320314] | 1H NMR | 400 MHz | CDCl3 | 7.89-7.87 (m, 2H), 7.79-7.77 (m, 2H), 7.37 (d, J = 7.5 Hz, 1H), 7.32 (d, J = 7.3 Hz, 1H), 7.25-7.18 (m, 2H), 3.21 (t, J = 7.7 Hz, 2H), 3.01 (t, J = 7.7 Hz, 2H) | null | [('m', [], '2H', 7.89, 7.87), ('m', [], '2H', 7.79, 7.77), ('d', ['7.5Hz'], '1H', 7.37, 7.37), ('d', ['7.3Hz'], '1H', 7.32, 7.32), ('m', [], '2H', 7.25, 7.18), ('t', ['7.7Hz'], '2H', 3.21, 3.21), ('t', ['7.7Hz'], '2H', 3.01, 3.01)] | 12 | 8 | 12 |
10.1039_d0qo00440e | O=C(CCc1ccccc1Cl)ON1C(=O)c2ccccc2C1=O | 4 | 4 | [0.1509213 0.13300782 0.37612959 0.20546876] | [0.14857395 0.27070313 0.43964633 0.28320314] | 13C NMR | 101 MHz | CDCl3 | 168.7, 161.8, 136.7, 134.7, 133.9, 130.6, 129.6, 128.8, 128.3, 127.1, 123.9, 30.7, 28.6 | null | [(168.7, None, None), (161.8, None, None), (136.7, None, None), (134.7, None, None), (133.9, None, None), (130.6, None, None), (129.6, None, None), (128.8, None, None), (128.3, None, None), (127.1, None, None), (123.9, None, None), (30.7, None, None), (28.6, None, None)] | 17 | 13 | 13 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.