Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_ejoc.201701463 | [Sn](c1ccc(OC)cc1)(CCCC)(CCCC)CCCC | 3 | 3 | [0.42418137 0.59140627 0.57109837 0.63515626] | [0.09444664 0.66171881 0.90359469 0.70000003] | 13C NMR | 151 MHz | CDCl3 | 158.8 , 133.6 , 127.9 , 114.3 , 55.5 , 29.3 , 26.8 , 16.6 , 13.7 | null | [(158.8, None, None), (133.6, None, None), (127.9, None, None), (114.3, None, None), (55.5, None, None), (29.3, None, None), (26.8, None, None), (16.6, None, None), (13.7, None, None)] | 19 | 9 | 9 |
10.1002_ejoc.201701463 | [N+](c1ccc([Sn](CCCC)(CCCC)CCCC)cc1)(=O)[O-] | 4 | 4 | [0.42197211 0.10058595 0.57330763 0.14726564] | [0.09499895 0.17402344 0.90249011 0.21269532] | 1H NMR | 600 MHz | CDCl3 | 8.13 (d, J = 8.5 Hz, 2H), 7.64 (d, J = 8.5 Hz, 2H), 1.58-1.50 (m, 6H), 1.36-1.31 (m, 6H), 1.17-1.07 (m, 6H), 0.89 (t, J = 7.3 Hz, 9H) | null | [('d', ['8.5Hz'], '2H', 8.13, 8.13), ('d', ['8.5Hz'], '2H', 7.64, 7.64), ('m', [], '6H', 1.58, 1.5), ('m', [], '6H', 1.36, 1.31), ('m', [], '6H', 1.17, 1.07), ('t', ['7.3Hz'], '9H', 0.89, 0.89)] | 31 | 6 | 31 |
10.1002_ejoc.201701463 | [N+](c1ccc([Sn](CCCC)(CCCC)CCCC)cc1)(=O)[O-] | 4 | 4 | [0.42197211 0.10058595 0.57330763 0.14726564] | [0.09499895 0.17402344 0.90249011 0.21269532] | 13C NMR | 151 MHz | CDCl3 | 153.5 , 148.3 , 137.2 , 122.1 , 29.1 , 27.4 , 13.8 , 10.0 | null | [(153.5, None, None), (148.3, None, None), (137.2, None, None), (122.1, None, None), (29.1, None, None), (27.4, None, None), (13.8, None, None), (10.0, None, None)] | 18 | 8 | 8 |
10.1002_ejoc.201701463 | [Sn](c1ccccc1C)(CCCC)(CCCC)CCCC | 4 | 4 | [0.44516952 0.3902344 0.55121485 0.44414065] | [0.09389432 0.47031252 0.90249011 0.50781254] | 1H NMR | 600 MHz | CDCl3 | 7.40 (d, J = 8.3 Hz, 1H), 7.20 (dd, J = 17.3, 6.6 Hz, 2H), 7.14 (t, J = 7.5 Hz, 1H), 2.40 (s, 3H), 1.58-1.49 (m, 6H), 1.37-1.31 (m, 6H), 1.14-1.03 (m, 6H), 0.90 (t, J = 7.3 Hz, 9H) | null | [('d', ['8.3Hz'], '1H', 7.4, 7.4), ('dd', ['17.3Hz', '6.6Hz'], '2H', 7.2, 7.2), ('t', ['7.5Hz'], '1H', 7.14, 7.14), ('s', [], '3H', 2.4, 2.4), ('m', [], '6H', 1.58, 1.49), ('m', [], '6H', 1.37, 1.31), ('m', [], '6H', 1.14, 1.03), ('t', ['7.3Hz'], '9H', 0.9, 0.9)] | 34 | 9 | 34 |
10.1002_ejoc.201701463 | [Sn](c1ccccc1C)(CCCC)(CCCC)CCCC | 4 | 4 | [0.44516952 0.3902344 0.55121485 0.44414065] | [0.09389432 0.47031252 0.90249011 0.50781254] | 13C NMR | 151 MHz | CDCl3 | 144.8 , 142.2 , 136.7 , 129.0 , 128.4 , 125.0 , 29.3 , 27.5 , 25.2 , 13.8 , 10.2 | null | [(144.8, None, None), (142.2, None, None), (136.7, None, None), (129.0, None, None), (128.4, None, None), (125.0, None, None), (29.3, None, None), (27.5, None, None), (25.2, None, None), (13.8, None, None), (10.2, None, None)] | 19 | 11 | 11 |
10.1002_ejoc.201701463 | [Sn](c1csc(C=O)c1)(CCCC)(CCCC)CCCC | 4 | 4 | [0.43025691 0.71171878 0.56502284 0.76171882] | [0.09389432 0.78828129 0.90359469 0.82734379] | 1H NMR | 600 MHz | CDCl3 | 9.99 (s, 1H), 7.79 (s, 1H), 7.72 (s, 1H), 1.54 (p, J = 7.8 Hz, 6H), 1.33 (q, J = 7.4 Hz, 6H), 1.14-1.05 (m, 6H), 0.89 (t, J = 7.3 Hz, 9H) | null | [('s', [], '1H', 9.99, 9.99), ('s', [], '1H', 7.79, 7.79), ('s', [], '1H', 7.72, 7.72), ('p', ['7.8Hz'], '6H', 1.54, 1.54), ('q', ['7.4Hz'], '6H', 1.33, 1.33), ('m', [], '6H', 1.14, 1.05), ('t', ['7.3Hz'], '9H', 0.89, 0.89)] | 30 | 7 | 30 |
10.1002_ejoc.201701463 | [Sn](c1csc(C=O)c1)(CCCC)(CCCC)CCCC | 4 | 4 | [0.43025691 0.71171878 0.56502284 0.76171882] | [0.09389432 0.78828129 0.90359469 0.82734379] | 13C NMR | 151 MHz | CDCl3 | 183.4 , 144.8 , 143.1 , 141.4 , 140.8 , 29.1 , 27.4 , 13.8 , 10.4 | null | [(183.4, None, None), (144.8, None, None), (143.1, None, None), (141.4, None, None), (140.8, None, None), (29.1, None, None), (27.4, None, None), (13.8, None, None), (10.4, None, None)] | 17 | 9 | 9 |
10.1002_ejoc.201701463 | [Sn](c1ccc(C=O)s1)(CCCC)(CCCC)CCCC | 5 | 5 | [0.42307674 0.26171877 0.572203 0.29453127] | [0.09389432 0.32128906 0.90359469 0.36113284] | 1H NMR | 600 MHz | CDCl3 | 9.94 (s, 1H), 7.84 (d, J = 3.5 Hz, 1H), 7.26 (s, 1H), 1.60-1.54 (m, 6H), 1.34 (d, J = 7.3 Hz, 6H), 1.21-1.12 (m, 6H), 0.90 (t, J = 7.4 Hz, 9H) | null | [('s', [], '1H', 9.94, 9.94), ('d', ['3.5Hz'], '1H', 7.84, 7.84), ('s', [], '1H', 7.26, 7.26), ('m', [], '6H', 1.6, 1.54), ('d', ['7.3Hz'], '6H', 1.34, 1.34), ('m', [], '6H', 1.21, 1.12), ('t', ['7.4Hz'], '9H', 0.9, 0.9)] | 30 | 7 | 30 |
10.1002_ejoc.201701463 | [Sn](c1ccc(C=O)s1)(CCCC)(CCCC)CCCC | 5 | 5 | [0.42307674 0.26171877 0.572203 0.29453127] | [0.09389432 0.32128906 0.90359469 0.36113284] | 13C NMR | 151 MHz | CDCl3 | 182.1 , 149.3 , 136.8 , 136.3 , 29.0 , 27.3 , 13.8 , 11.2 | null | [(182.1, None, None), (149.3, None, None), (136.8, None, None), (136.3, None, None), (29.0, None, None), (27.3, None, None), (13.8, None, None), (11.2, None, None)] | 17 | 9 | 8 |
10.1002_ejoc.201701463 | [Sn](c1ccc(C(C)=O)cc1)(CCCC)(CCCC)CCCC | 5 | 5 | [0.42141977 0.66171881 0.5749646 0.71875007] | [0.09389432 0.74453126 0.90138543 0.78125007] | 1H NMR | 600 MHz | CDCl3 | 7.87 (d, J = 8.1 Hz, 2H), 7.58 (d, J = 8.1 Hz, 2H), 2.59 (s, 3H), 1.60-1.48 (m, 6H), 1.36-1.30 (m, 6H), 1.15-1.03 (m, 6H), 0.89 (t, J = 7.3 Hz, 9H) | null | [('d', ['8.1Hz'], '2H', 7.87, 7.87), ('d', ['8.1Hz'], '2H', 7.58, 7.58), ('s', [], '3H', 2.59, 2.59), ('m', [], '6H', 1.6, 1.48), ('m', [], '6H', 1.36, 1.3), ('m', [], '6H', 1.15, 1.03), ('t', ['7.3Hz'], '9H', 0.89, 0.89)] | 34 | 7 | 34 |
10.1002_ejoc.201701463 | [Sn](c1ccc(C(C)=O)cc1)(CCCC)(CCCC)CCCC | 5 | 5 | [0.42141977 0.66171881 0.5749646 0.71875007] | [0.09389432 0.74453126 0.90138543 0.78125007] | 13C NMR | 151 MHz | CDCl3 | 198.7 , 150.4 , 136.8 , 127.2 , 29.2 , 27.5 , 26.7 , 13.8 , 9.8 | null | [(198.7, None, None), (150.4, None, None), (136.8, None, None), (127.2, None, None), (29.2, None, None), (27.5, None, None), (26.7, None, None), (13.8, None, None), (9.8, None, None)] | 20 | 10 | 9 |
10.1002_ejoc.201701463 | [Sn](c1cccc([N+](=O)[O-])c1)(CCCC)(CCCC)CCCC | 6 | 6 | [0.44572186 0.10039063 0.55121485 0.16484376] | [0.09389432 0.19082033 0.90249011 0.22910157] | 1H NMR | 600 MHz | CDCl3 | 8.29 (s, 1H), 8.12 (d, J = 9.1 Hz, 1H), 7.76 (d, J = 7.1 Hz, 1H), 7.48 (t, J = 7.7 Hz, 1H), 1.54 (p, J = 8.3 Hz, 6H), 1.34 (q, J = 7.3 Hz, 6H), 1.18-1.08 (m, 6H), 0.89 (t, J = 7.3 Hz, 9H) | null | [('s', [], '1H', 8.29, 8.29), ('d', ['9.1Hz'], '1H', 8.12, 8.12), ('d', ['7.1Hz'], '1H', 7.76, 7.76), ('t', ['7.7Hz'], '1H', 7.48, 7.48), ('p', ['8.3Hz'], '6H', 1.54, 1.54), ('q', ['7.3Hz'], '6H', 1.34, 1.34), ('m', [], '6H', 1.18, 1.08), ('t', ['7.3Hz'], '9H', 0.89, 0.89)] | 31 | 8 | 31 |
10.1002_ejoc.201701463 | [Sn](c1cccc([N+](=O)[O-])c1)(CCCC)(CCCC)CCCC | 6 | 6 | [0.44572186 0.10039063 0.55121485 0.16484376] | [0.09389432 0.19082033 0.90249011 0.22910157] | 13C NMR | 151 MHz | CDCl3 | 147.9 , 145.1 , 142.6 , 130.6 , 128.6 , 123.1 , 29.1 , 27.4 , 13.8 , 10.0 | null | [(147.9, None, None), (145.1, None, None), (142.6, None, None), (130.6, None, None), (128.6, None, None), (123.1, None, None), (29.1, None, None), (27.4, None, None), (13.8, None, None), (10.0, None, None)] | 18 | 10 | 10 |
10.1002_ejoc.201701463 | [Sn](c1cccc2ccccc12)(CCCC)(CCCC)CCCC | 6 | 6 | [0.44572186 0.50625001 0.55066256 0.56250004] | [0.09278968 0.58945315 0.90028075 0.62617192] | 1H NMR | 600 MHz | CDCl3 | 7.86-7.85 (m, 1H), 7.81 (d, J = 8.1 Hz, 1H), 7.78 (d, J = 8.0 Hz, 1H), 7.64 (d, J = 7.8 Hz, 1H), 7.49 (td, J = 6.4, 2.6 Hz, 2H), 7.44 (dd, J = 8.1, 6.6 Hz, 1H), 1.58 (dddd, J = 10.6, 8.4, 7.4, 5.8 Hz, 6H), 1.35 (q, J = 7.3 Hz, 6H), 1.25-1.18 (m, 6H), 0.89 (t, J = 7.3 Hz, 9H) | null | [('m', [], '1H', 7.86, 7.85), ('d', ['8.1Hz'], '1H', 7.81, 7.81), ('d', ['8.0Hz'], '1H', 7.78, 7.78), ('d', ['7.8Hz'], '1H', 7.64, 7.64), ('td', ['6.4Hz', '2.6Hz'], '2H', 7.49, 7.49), ('dd', ['8.1Hz', '6.6Hz'], '1H', 7.44, 7.44), ('dddd', ['10.6Hz', '8.4Hz', '7.4Hz', '5.8Hz'], '6H', 1.58, 1.58), ('q', ['7.3Hz'], '6H', ... | 34 | 11 | 34 |
10.1002_ejoc.201701463 | [Sn](c1cccc2ccccc12)(CCCC)(CCCC)CCCC | 6 | 6 | [0.44572186 0.50625001 0.55066256 0.56250004] | [0.09278968 0.58945315 0.90028075 0.62617192] | 13C NMR | 151 MHz | CDCl3 | 143.1 , 139.1 , 135.2 , 133.8 , 130.3 , 129.0 , 128.6 , 126.0 , 125.8 , 125.5 , 29.3 , 27.5 , 13.8 , 10.5 | null | [(143.1, None, None), (139.1, None, None), (135.2, None, None), (133.8, None, None), (130.3, None, None), (129.0, None, None), (128.6, None, None), (126.0, None, None), (125.8, None, None), (125.5, None, None), (29.3, None, None), (27.5, None, None), (13.8, None, None), (10.5, None, None)] | 22 | 14 | 14 |
10.1002_ejoc.201701463 | CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1c(C(OCC)=O)cccc1 | 6 | 7 | [0.43357079 0.85781251 0.56226124 0.91718754] | [0.093342 0.06982422 0.90028075 0.10654297] | 1H NMR | 600 MHz | CDCl3 | 8.10 (dd, J = 7.8, 1.3 Hz, 1H), 7.65 (dd, J = 7.2, 1.4 Hz, 1H), 7.48 (td, J = 7.3, 1.3 Hz, 1H), 7.37 (td, J = 7.5, 1.4 Hz, 1H), 4.37 (q, J = 7.1 Hz, 2H), 1.49 (dddd, J = 8.8, 7.9, 6.8, 3.5 Hz, 6H), 1.40 (t, J = 7.1 Hz, 3H), 1.34-1.29 (m, 6H), 1.11-1.00 (m, 6H), 0.87 (t, J = 7.3 Hz, 9H) | null | [('dd', ['7.8Hz', '1.3Hz'], '1H', 8.1, 8.1), ('dd', ['7.2Hz', '1.4Hz'], '1H', 7.65, 7.65), ('td', ['7.3Hz', '1.3Hz'], '1H', 7.48, 7.48), ('td', ['7.5Hz', '1.4Hz'], '1H', 7.37, 7.37), ('q', ['7.1Hz'], '2H', 4.37, 4.37), ('dddd', ['8.8Hz', '7.9Hz', '6.8Hz', '3.5Hz'], '6H', 1.49, 1.49), ('t', ['7.1Hz'], '3H', 1.4, 1.4), (... | 36 | 10 | 36 |
10.1002_ejoc.201701463 | CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1c(C(OCC)=O)cccc1 | 6 | 7 | [0.43357079 0.85781251 0.56226124 0.91718754] | [0.093342 0.06982422 0.90028075 0.10654297] | 13C NMR | 151 MHz | CDCl3 | 168.75 , 147.23 , 137.14 , 135.93 , 131.76 , 129.75 , 128.00 , 61.30 , 29.35 , 27.60 , 14.53 , 13.86 , 11.24 | null | [(168.75, None, None), (147.23, None, None), (137.14, None, None), (135.93, None, None), (131.76, None, None), (129.75, None, None), (128.0, None, None), (61.3, None, None), (29.35, None, None), (27.6, None, None), (14.53, None, None), (13.86, None, None), (11.24, None, None)] | 21 | 13 | 13 |
10.1002_ejoc.201701463 | [Sn](c1cccc(C(=O)OCC)c1)(CCCC)(CCCC)CCCC | 7 | 7 | [0.44185558 0.36171876 0.55342416 0.43164066] | [0.09389432 0.45781253 0.90249011 0.49531254] | 1H NMR | 600 MHz | CDCl3 | 8.14 (s, 1H), 7.96 (d, J = 7.8 Hz, 1H), 7.64 (d, J = 7.1 Hz, 1H), 7.38 (t, J = 7.5 Hz, 1H), 4.38 (q, J = 7.1 Hz, 2H), 1.59-1.50 (m, 6H), 1.40 (t, J = 7.1 Hz, 3H), 1.33 (q, J = 7.4 Hz, 6H), 1.14-1.04 (m, 6H), 0.89 (t, J = 7.3 Hz, 9H) | null | [('s', [], '1H', 8.14, 8.14), ('d', ['7.8Hz'], '1H', 7.96, 7.96), ('d', ['7.1Hz'], '1H', 7.64, 7.64), ('t', ['7.5Hz'], '1H', 7.38, 7.38), ('q', ['7.1Hz'], '2H', 4.38, 4.38), ('m', [], '6H', 1.59, 1.5), ('t', ['7.1Hz'], '3H', 1.4, 1.4), ('q', ['7.4Hz'], '6H', 1.33, 1.33), ('m', [], '6H', 1.14, 1.04), ('t', ['7.3Hz'], '9... | 36 | 10 | 36 |
10.1002_ejoc.201701463 | [Sn](c1cccc(C(=O)OCC)c1)(CCCC)(CCCC)CCCC | 7 | 7 | [0.44185558 0.36171876 0.55342416 0.43164066] | [0.09389432 0.45781253 0.90249011 0.49531254] | 13C NMR | 151 MHz | CDCl3 | 167.3 , 142.6 , 141.0 , 137.4 , 129.8 , 129.2 , 127.8 , 61.0 , 29.2 , 27.5 , 14.5 , 13.8 , 9.8 | null | [(167.3, None, None), (142.6, None, None), (141.0, None, None), (137.4, None, None), (129.8, None, None), (129.2, None, None), (127.8, None, None), (61.0, None, None), (29.2, None, None), (27.5, None, None), (14.5, None, None), (13.8, None, None), (9.8, None, None)] | 21 | 13 | 13 |
10.1002_ejoc.201701463 | [Sn](c1ccc(C(=O)OCC)cc1)(CCCC)(CCCC)CCCC | 7 | 7 | [0.42141977 0.77460942 0.5749646 0.85625003] | [0.093342 0.88281257 0.90249011 0.92031251] | 1H NMR | 600 MHz | CDCl3 | 7.97 (d, J = 8.1 Hz, 2H), 7.55 (d, J = 8.1 Hz, 2H), 4.37 (d, J = 7.1 Hz, 2H), 1.60-1.50 (m, 6H), 1.39 (t, J = 7.1 Hz, 3H), 1.36-1.31 (m, 6H), 1.13-1.05 (m, 6H), 0.89 (t, J = 7.4 Hz, 9H) | null | [('d', ['8.1Hz'], '2H', 7.97, 7.97), ('d', ['8.1Hz'], '2H', 7.55, 7.55), ('d', ['7.1Hz'], '2H', 4.37, 4.37), ('m', [], '6H', 1.6, 1.5), ('t', ['7.1Hz'], '3H', 1.39, 1.39), ('m', [], '6H', 1.36, 1.31), ('m', [], '6H', 1.13, 1.05), ('t', ['7.4Hz'], '9H', 0.89, 0.89)] | 36 | 8 | 36 |
10.1002_ejoc.201701463 | [Sn](c1ccc(C(=O)OCC)cc1)(CCCC)(CCCC)CCCC | 7 | 7 | [0.42141977 0.77460942 0.5749646 0.85625003] | [0.093342 0.88281257 0.90249011 0.92031251] | 13C NMR | 151 MHz | CDCl3 | 167.2 , 149.6 , 136.5 , 130.1 , 128.5 , 61.0 , 29.2 , 27.5 , 14.5 , 13.8 , 9.8 | null | [(167.2, None, None), (149.6, None, None), (136.5, None, None), (130.1, None, None), (128.5, None, None), (61.0, None, None), (29.2, None, None), (27.5, None, None), (14.5, None, None), (13.8, None, None), (9.8, None, None)] | 21 | 11 | 11 |
10.1002_ejoc.201701463 | [Sn](c1ccccc1[N+](=O)[O-])(CCCC)(CCCC)CCCC | 8 | 8 | [0.44516952 0.26230471 0.55121485 0.30800783] | [0.09389432 0.3355469 0.90359469 0.37382815] | 1H NMR | 600 MHz | CDCl3 | 8.31 (dd, J = 8.2, 1.2 Hz, 1H), 7.68 (dd, J = 7.2, 1.5 Hz, 1H), 7.61 (td, J = 7.2, 1.1 Hz, 1H), 7.49 (ddd, J = 8.3, 7.2, 1.6 Hz, 1H), 1.55-1.43 (m, 6H), 1.34-1.28 (m, 6H), 1.19-1.07 (m, 6H), 0.87 (t, J = 7.3 Hz, 9H) | null | [('dd', ['8.2Hz', '1.2Hz'], '1H', 8.31, 8.31), ('dd', ['7.2Hz', '1.5Hz'], '1H', 7.68, 7.68), ('td', ['7.2Hz', '1.1Hz'], '1H', 7.61, 7.61), ('ddd', ['8.3Hz', '7.2Hz', '1.6Hz'], '1H', 7.49, 7.49), ('m', [], '6H', 1.55, 1.43), ('m', [], '6H', 1.34, 1.28), ('m', [], '6H', 1.19, 1.07), ('t', ['7.3Hz'], '9H', 0.87, 0.87)] | 31 | 8 | 31 |
10.1002_ejoc.201701463 | [Sn](c1ccccc1[N+](=O)[O-])(CCCC)(CCCC)CCCC | 8 | 8 | [0.44516952 0.26230471 0.55121485 0.30800783] | [0.09389432 0.3355469 0.90359469 0.37382815] | 13C NMR | 151 MHz | CDCl3 | 153.8 , 140.4 , 137.8 , 133.5 , 129.3 , 124.2 , 29.2 , 27.5 , 13.8 , 11.2 | null | [(153.8, None, None), (140.4, None, None), (137.8, None, None), (133.5, None, None), (129.3, None, None), (124.2, None, None), (29.2, None, None), (27.5, None, None), (13.8, None, None), (11.2, None, None)] | 18 | 10 | 10 |
10.1002_ejoc.201701463 | [Sn](c1ccc(F)cc1)(CCCC)(CCCC)CCCC | 8 | 8 | [0.43191387 0.57734379 0.56391821 0.62109375] | [0.09389432 0.64804693 0.90028075 0.68476567] | 1H NMR | 600 MHz | CDCl3 | 7.42 (dd, J = 8.5, 6.5 Hz, 2H), 7.07-6.99 (m, 2H), 1.56 (dt, J = 15.8, 7.7 Hz, 6H), 1.38-1.32 (m, 6H), 1.13-1.02 (m, 6H), 0.91 (t, J = 7.3 Hz, 9H) | null | [('dd', ['8.5Hz', '6.5Hz'], '2H', 7.42, 7.42), ('m', [], '2H', 7.07, 6.99), ('dt', ['15.8Hz', '7.7Hz'], '6H', 1.56, 1.56), ('m', [], '6H', 1.38, 1.32), ('m', [], '6H', 1.13, 1.02), ('t', ['7.3Hz'], '9H', 0.91, 0.91)] | 31 | 6 | 31 |
10.1002_ejoc.201701463 | [Sn](c1ccc(F)cc1)(CCCC)(CCCC)CCCC | 8 | 8 | [0.43191387 0.57734379 0.56391821 0.62109375] | [0.09389432 0.64804693 0.90028075 0.68476567] | 13C NMR | 151 MHz | CDCl3 | 163.4 (d, J = 246.4 Hz), 138.0 (d, J = 6.4 Hz), 136.8 (d, J = 3.9 Hz), 115.2 (d, J = 18.9 Hz), 29.2 , 27.5 , 13.8 , 9.8 | null | [(163.4, 'd', 246.4), (138.0, 'd', 6.4), (136.8, 'd', 3.9), (115.2, 'd', 18.9), (29.2, None, None), (27.5, None, None), (13.8, None, None), (9.8, None, None)] | 18 | 8 | 8 |
10.1002_ejoc.201701463 | [Sn](c1ccc(F)cc1F)(CCCC)(CCCC)CCCC | 8 | 9 | [0.43136153 0.86484381 0.56391821 0.90859376] | [0.093342 0.07001953 0.90083309 0.10644532] | 1H NMR | 600 MHz | CDCl3 | 7.31 (ddd, J = 8.1, 7.3, 4.7 Hz, 1H), 6.87 (td, J = 8.3, 2.2 Hz, 1H), 6.74 (ddd, J = 9.4, 6.8, 2.3 Hz, 1H), 1.52 (q, J = 8.0 Hz, 6H), 1.36-1.30 (m, 6H), 1.16-1.05 (m, 6H), 0.89 (t, J = 7.3 Hz, 9H) | null | [('ddd', ['8.1Hz', '7.3Hz', '4.7Hz'], '1H', 7.31, 7.31), ('td', ['8.3Hz', '2.2Hz'], '1H', 6.87, 6.87), ('ddd', ['9.4Hz', '6.8Hz', '2.3Hz'], '1H', 6.74, 6.74), ('q', ['8.0Hz'], '6H', 1.52, 1.52), ('m', [], '6H', 1.36, 1.3), ('m', [], '6H', 1.16, 1.05), ('t', ['7.3Hz'], '9H', 0.89, 0.89)] | 30 | 7 | 30 |
10.1002_ejoc.201701463 | [Sn](c1ccc(F)cc1F)(CCCC)(CCCC)CCCC | 8 | 9 | [0.43136153 0.86484381 0.56391821 0.90859376] | [0.093342 0.07001953 0.90083309 0.10644532] | 13C NMR | 151 MHz | CDCl3 | 167.6 (dd, J = 235.7, 11.0 Hz) , 164.2 (dd, J = 247.8, 11.9 Hz) , 137.9 (dd, J = 17.9, 8.8 Hz), 121.9 (dd, J = 46.6, 3.6 Hz), 111.7 (dd, J = 19.4, 3.4 Hz), 102.9 (dd, J = 32.8, 23.6 Hz) , 29.1 , 27.4 , 13.8 , 10.1 | null | [(167.6, 'dd', [235.7, 11.0]), (164.2, 'dd', [247.8, 11.9]), (137.9, 'dd', [17.9, 8.8]), (121.9, 'dd', [46.6, 3.6]), (111.7, 'dd', [19.4, 3.4]), (102.9, 'dd', [32.8, 23.6]), (29.1, None, None), (27.4, None, None), (13.8, None, None), (10.1, None, None)] | 18 | 10 | 10 |
10.1002_ejoc.201701463 | CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1ccc(C(=O)N)cc1 | 9 | 9 | [0.42086746 0.36054688 0.5749646 0.42382816] | [0.093342 0.45078127 0.90359469 0.48671876] | 1H NMR | 600 MHz | CDCl3 | 7.73 (d, J = 8.0 Hz, 2H), 7.56 (d, J = 8.1 Hz, 2H), 5.89 (d, J = 216.9 Hz, 2H), 1.53 (p, J = 7.8 Hz, 6H), 1.33 (q, J = 7.4 Hz, 6H), 1.14-1.03 (m, 6H), 0.88 (t, J = 7.4 Hz, 9H) | null | [('d', ['8.0Hz'], '2H', 7.73, 7.73), ('d', ['8.1Hz'], '2H', 7.56, 7.56), ('d', ['216.9Hz'], '2H', 5.89, 5.89), ('p', ['7.8Hz'], '6H', 1.53, 1.53), ('q', ['7.4Hz'], '6H', 1.33, 1.33), ('m', [], '6H', 1.14, 1.03), ('t', ['7.4Hz'], '9H', 0.88, 0.88)] | 33 | 7 | 33 |
10.1002_ejoc.201701463 | CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1ccc(C(=O)N)cc1 | 9 | 9 | [0.42086746 0.36054688 0.5749646 0.42382816] | [0.093342 0.45078127 0.90359469 0.48671876] | 13C NMR | 151 MHz | CDCl3 | 169.8 , 148.4 , 136.8 , 132.8 , 126.4 , 29.2 , 27.5 , 13.8 , 9.8 | null | [(169.8, None, None), (148.4, None, None), (136.8, None, None), (132.8, None, None), (126.4, None, None), (29.2, None, None), (27.5, None, None), (13.8, None, None), (9.8, None, None)] | 19 | 9 | 9 |
10.1002_ejoc.201701463 | [Sn](c1ccc(C=O)cc1)(CCCC)(CCCC)CCCC | 9 | 9 | [0.42141977 0.76640628 0.57441231 0.80546878] | [0.093342 0.83281253 0.90304235 0.87031254] | 1H NMR | 600 MHz | CDCl3 | 10.00 (s, 1H), 7.79 (d, J = 8.0 Hz, 2H), 7.65 (d, J = 7.9 Hz, 2H), 1.60-1.50 (m, 6H), 1.38-1.31 (m, 6H), 1.17-1.05 (m, 6H), 0.90 (t, J = 7.3 Hz, 9H) | null | [('s', [], '1H', 10.0, 10.0), ('d', ['8.0Hz'], '2H', 7.79, 7.79), ('d', ['7.9Hz'], '2H', 7.65, 7.65), ('m', [], '6H', 1.6, 1.5), ('m', [], '6H', 1.38, 1.31), ('m', [], '6H', 1.17, 1.05), ('t', ['7.3Hz'], '9H', 0.9, 0.9)] | 32 | 7 | 32 |
10.1002_ejoc.201701463 | [Sn](c1ccc(C=O)cc1)(CCCC)(CCCC)CCCC | 9 | 9 | [0.42141977 0.76640628 0.57441231 0.80546878] | [0.093342 0.83281253 0.90304235 0.87031254] | 13C NMR | 151 MHz | CDCl3 | 192.8 , 152.7 , 137.1 , 136.2 , 128.6 , 29.2 , 27.4 , 13.7 , 10.0 | null | [(192.8, None, None), (152.7, None, None), (137.1, None, None), (136.2, None, None), (128.6, None, None), (29.2, None, None), (27.4, None, None), (13.7, None, None), (10.0, None, None)] | 19 | 9 | 9 |
10.1002_ejoc.201701463 | [Sn](c1cccc(C(F)(F)F)c1)(CCCC)(CCCC)CCCC | 10 | 10 | [0.44516952 0.18828126 0.55121485 0.25195314] | [0.093342 0.27890627 0.90249011 0.31757813] | 1H NMR | 600 MHz | CDCl3 | 7.68 (s, 1H), 7.63 (d, J = 7.2 Hz, 1H), 7.53 (d, J = 7.8 Hz, 1H), 7.42 (t, J = 7.5 Hz, 1H), 1.57-1.51 (m, 6H), 1.36-1.32 (m, 6H), 1.12-1.07 (m, 6H), 0.89 (t, J = 7.3 Hz, 9H) | null | [('s', [], '1H', 7.68, 7.68), ('d', ['7.2Hz'], '1H', 7.63, 7.63), ('d', ['7.8Hz'], '1H', 7.53, 7.53), ('t', ['7.5Hz'], '1H', 7.42, 7.42), ('m', [], '6H', 1.57, 1.51), ('m', [], '6H', 1.36, 1.32), ('m', [], '6H', 1.12, 1.07), ('t', ['7.3Hz'], '9H', 0.89, 0.89)] | 31 | 8 | 31 |
10.1002_ejoc.201701463 | [Sn](c1cccnc1)(CCCC)(CCCC)CCCC | 10 | 10 | [0.44296026 0.54531251 0.55121485 0.58906254] | [0.09223736 0.61601565 0.90028075 0.65273439] | 1H NMR | 600 MHz | CDCl3 | 8.60 (s, 1H), 8.51 (s, 1H), 7.74 (d, J = 7.3 Hz, 1H), 7.25-7.17 (m, 1H), 1.60-1.50 (m, 6H), 1.36-1.31 (m, 6H), 1.15-1.05 (m, 6H), 0.89 (t, J = 7.3 Hz, 9H) | null | [('s', [], '1H', 8.6, 8.6), ('s', [], '1H', 8.51, 8.51), ('d', ['7.3Hz'], '1H', 7.74, 7.74), ('m', [], '1H', 7.25, 7.17), ('m', [], '6H', 1.6, 1.5), ('m', [], '6H', 1.36, 1.31), ('m', [], '6H', 1.15, 1.05), ('t', ['7.3Hz'], '9H', 0.89, 0.89)] | 31 | 8 | 31 |
10.1002_ejoc.201701463 | [Sn](c1cccnc1)(CCCC)(CCCC)CCCC | 10 | 10 | [0.44296026 0.54531251 0.55121485 0.58906254] | [0.09223736 0.61601565 0.90028075 0.65273439] | 13C NMR | 151 MHz | CDCl3 | 156.1 , 149.2 , 144.3 , 137.2 , 124.0 , 29.1 , 27.4 , 13.7 , 9.8 | null | [(156.1, None, None), (149.2, None, None), (144.3, None, None), (137.2, None, None), (124.0, None, None), (29.1, None, None), (27.4, None, None), (13.7, None, None), (9.8, None, None)] | 17 | 9 | 9 |
10.1002_ejoc.201701463 | [Sn](c1ccccn1)(CCCC)(CCCC)CCCC | 10 | 11 | [0.44296026 0.85625003 0.55121485 0.90000006] | [0.09223736 0.06992188 0.90083309 0.10703125] | 1H NMR | 600 MHz | CDCl3 | 8.73 (d, J = 4.9 Hz, 1H), 7.51-7.45 (m, 1H), 7.40 (d, J = 7.4 Hz, 1H), 7.14-7.06 (m, 1H), 1.57 (dt, J = 15.6, 7.8 Hz, 6H), 1.36-1.31 (m, 6H), 1.18-1.08 (m, 6H), 0.88 (t, J = 7.3 Hz, 9H) | null | [('d', ['4.9Hz'], '1H', 8.73, 8.73), ('m', [], '1H', 7.51, 7.45), ('d', ['7.4Hz'], '1H', 7.4, 7.4), ('m', [], '1H', 7.14, 7.06), ('dt', ['15.6Hz', '7.8Hz'], '6H', 1.57, 1.57), ('m', [], '6H', 1.36, 1.31), ('m', [], '6H', 1.18, 1.08), ('t', ['7.3Hz'], '9H', 0.88, 0.88)] | 31 | 8 | 31 |
10.1002_ejoc.201701463 | [Sn](c1ccccn1)(CCCC)(CCCC)CCCC | 10 | 11 | [0.44296026 0.85625003 0.55121485 0.90000006] | [0.09223736 0.06992188 0.90083309 0.10703125] | 13C NMR | 151 MHz | CDCl3 | 150.7 , 133.4 , 132.5 , 122.1 , 29.2 , 27.5 , 13.8 , 10.0 | null | [(150.7, None, None), (133.4, None, None), (132.5, None, None), (122.1, None, None), (29.2, None, None), (27.5, None, None), (13.8, None, None), (10.0, None, None)] | 17 | 9 | 8 |
10.1002_ejoc.201701463 | [Sn](c1ccsc1)(CCCC)(CCCC)CCCC | 11 | 11 | [0.45179734 0.31171876 0.54237777 0.36171876] | [0.09278968 0.38789063 0.90028075 0.42539065] | 1H NMR | 600 MHz | CDCl3 | 7.46 (dd, J = 4.7, 2.5 Hz, 1H), 7.34 (dd, J = 2.5, 0.9 Hz, 1H), 7.17 (d, J = 4.7 Hz, 1H), 1.59-1.52 (m, 6H), 1.37-1.32 (m, 6H), 1.08-1.04 (m, 6H), 0.90 (t, J = 7.4 Hz, 9H) | null | [('dd', ['4.7Hz', '2.5Hz'], '1H', 7.46, 7.46), ('dd', ['2.5Hz', '0.9Hz'], '1H', 7.34, 7.34), ('d', ['4.7Hz'], '1H', 7.17, 7.17), ('m', [], '6H', 1.59, 1.52), ('m', [], '6H', 1.37, 1.32), ('m', [], '6H', 1.08, 1.04), ('t', ['7.4Hz'], '9H', 0.9, 0.9)] | 30 | 7 | 30 |
10.1002_ejoc.201701463 | [Sn](c1ccsc1)(CCCC)(CCCC)CCCC | 11 | 11 | [0.45179734 0.31171876 0.54237777 0.36171876] | [0.09278968 0.38789063 0.90028075 0.42539065] | 13C NMR | 151 MHz | CDCl3 | 137.9 , 133.2 , 131.4 , 125.0 , 29.2 , 27.5 , 13.8 , 10.2 | null | [(137.9, None, None), (133.2, None, None), (131.4, None, None), (125.0, None, None), (29.2, None, None), (27.5, None, None), (13.8, None, None), (10.2, None, None)] | 16 | 8 | 8 |
10.1002_ejoc.201701463 | [Sn](c1cccs1)(CCCC)(CCCC)CCCC | 11 | 11 | [0.44572186 0.62968753 0.55066256 0.66250001] | [0.09223736 0.6894532 0.90249011 0.72617193] | 1H NMR | 600 MHz | CDCl3 | 7.67 (d, J = 4.7 Hz, 1H), 7.33-7.27 (m, 1H), 7.23 (d, J = 3.2 Hz, 1H), 1.61 (p, J = 8.1, 7.4 Hz, 6H), 1.41-1.35 (m, 6H), 1.18-1.08 (m, 6H), 0.93 (t, J = 7.3 Hz, 9H) | null | [('d', ['4.7Hz'], '1H', 7.67, 7.67), ('m', [], '1H', 7.33, 7.27), ('d', ['3.2Hz'], '1H', 7.23, 7.23), ('p', ['8.1Hz', '7.4Hz'], '6H', 1.61, 1.61), ('m', [], '6H', 1.41, 1.35), ('m', [], '6H', 1.18, 1.08), ('t', ['7.3Hz'], '9H', 0.93, 0.93)] | 30 | 7 | 30 |
10.1002_ejoc.201701463 | [Sn](c1cccs1)(CCCC)(CCCC)CCCC | 11 | 11 | [0.44572186 0.62968753 0.55066256 0.66250001] | [0.09223736 0.6894532 0.90249011 0.72617193] | 13C NMR | 151 MHz | CDCl3 | 136.3 , 135.3 , 130.7 , 127.9 , 29.1 , 27.4 , 13.8 , 10.9 | null | [(136.3, None, None), (135.3, None, None), (130.7, None, None), (127.9, None, None), (29.1, None, None), (27.4, None, None), (13.8, None, None), (10.9, None, None)] | 16 | 8 | 8 |
10.1002_ejoc.201701463 | [Sn](c1ccccc1Cl)(CCCC)(CCCC)CCCC | 12 | 12 | [0.44516952 0.1006836 0.55121485 0.14462891] | [0.09389432 0.17187502 0.90028075 0.20781251] | 1H NMR | 600 MHz | CDCl3 | 7.38 (dd, J = 7.1, 1.9 Hz, 1H), 7.35-7.32 (m, 1H), 7.25-7.22 (m, 1H), 7.20 (td, J = 7.2, 1.3 Hz, 1H), 1.55 (dddt, J = 8.8, 7.9, 6.1, 3.4 Hz, 6H), 1.37-1.32 (m, 6H), 1.19-1.10 (m, 6H), 0.89 (t, J = 7.3 Hz, 9H) | null | [('dd', ['7.1Hz', '1.9Hz'], '1H', 7.38, 7.38), ('m', [], '1H', 7.35, 7.32), ('m', [], '1H', 7.25, 7.22), ('td', ['7.2Hz', '1.3Hz'], '1H', 7.2, 7.2), ('dddt', ['8.8Hz', '7.9Hz', '6.1Hz', '3.4Hz'], '6H', 1.55, 1.55), ('m', [], '6H', 1.37, 1.32), ('m', [], '6H', 1.19, 1.1), ('t', ['7.3Hz'], '9H', 0.89, 0.89)] | 31 | 8 | 31 |
10.1002_ejoc.201701463 | [Sn](c1ccccc1Cl)(CCCC)(CCCC)CCCC | 12 | 12 | [0.44516952 0.1006836 0.55121485 0.14462891] | [0.09389432 0.17187502 0.90028075 0.20781251] | 13C NMR | 151 MHz | CDCl3 | 143.1 , 142.9 , 137.7 , 129.9 , 128.4 , 126.0 , 29.2 , 27.5 , 13.8 , 10.7 | null | [(143.1, None, None), (142.9, None, None), (137.7, None, None), (129.9, None, None), (128.4, None, None), (126.0, None, None), (29.2, None, None), (27.5, None, None), (13.8, None, None), (10.7, None, None)] | 18 | 10 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccccc2)cc1 | 13 | 13 | [0.42473371 0.29335939 0.572203 0.32539063] | [0.093342 0.35195314 0.90138543 0.39101564] | 1H NMR | 600 MHz | CDCl3 | 7.61 (d, J = 9.5 Hz, 2H), 7.52 (d, J = 8.1 Hz, 2H), 7.45 (t, J = 7.8 Hz, 2H), 7.35 (t, J = 7.4 Hz, 1H), 7.28 (d, J = 7.8 Hz, 2H), 2.43 (s, 3H) | null | [('d', ['9.5Hz'], '2H', 7.61, 7.61), ('d', ['8.1Hz'], '2H', 7.52, 7.52), ('t', ['7.8Hz'], '2H', 7.45, 7.45), ('t', ['7.4Hz'], '1H', 7.35, 7.35), ('d', ['7.8Hz'], '2H', 7.28, 7.28), ('s', [], '3H', 2.43, 2.43)] | 12 | 6 | 12 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccccc2)cc1 | 13 | 13 | [0.42473371 0.29335939 0.572203 0.32539063] | [0.093342 0.35195314 0.90138543 0.39101564] | 13C NMR | 151 MHz | CDCl3 | 141.3 , 138.5 , 137.1 , 129.6 , 128.85 , 127.1 , 127.1 , 126.9 , 21.2 | null | [(141.3, None, None), (138.5, None, None), (137.1, None, None), (129.6, None, None), (128.85, None, None), (127.1, None, None), (127.1, None, None), (126.9, None, None), (21.2, None, None)] | 13 | 9 | 9 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccccc2C)cc1 | 13 | 13 | [0.42528602 0.54453127 0.572203 0.59140627] | [0.09499895 0.6171875 0.90138543 0.65468751] | 1H NMR | 600 MHz | CDCl3 | 7.33-7.28 (m, 8H), 2.47 (s, 3H), 2.35 (s, 3H) | null | [('m', [], '8H', 7.33, 7.28), ('s', [], '3H', 2.47, 2.47), ('s', [], '3H', 2.35, 2.35)] | 14 | 8 | 14 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccccc2C)cc1 | 13 | 13 | [0.42528602 0.54453127 0.572203 0.59140627] | [0.09499895 0.6171875 0.90138543 0.65468751] | 13C NMR | 151 MHz | CDCl3 | 141.9 , 139.1 , 136.4 , 135.4 , 130.3 , 129.9 , 129.1 , 128.8 , 127.1 , 125.8 , 21.2 , 20.6 | null | [(141.9, None, None), (139.1, None, None), (136.4, None, None), (135.4, None, None), (130.3, None, None), (129.9, None, None), (129.1, None, None), (128.8, None, None), (127.1, None, None), (125.8, None, None), (21.2, None, None), (20.6, None, None)] | 14 | 12 | 12 |
10.1002_ejoc.201701463 | COc1ccccc1-c1ccc(C)cc1 | 13 | 13 | [0.42528602 0.78515632 0.572203 0.83515629] | [0.09499895 0.86093756 0.90469937 0.90156254] | 1H NMR | 600 MHz | CDCl3 | 7.46 (d, J = 6.9 Hz, 2H), 7.33 (t, J = 7.5 Hz, 2H), 7.25 (d, J = 7.3 Hz, 2H), 7.05 (t, J = 7.4 Hz, 1H), 7.00 (d, J = 8.1 Hz, 1H), 3.83 (s, 3H), 2.42 (s, 3H) | null | [('d', ['6.9Hz'], '2H', 7.46, 7.46), ('t', ['7.5Hz'], '2H', 7.33, 7.33), ('d', ['7.3Hz'], '2H', 7.25, 7.25), ('t', ['7.4Hz'], '1H', 7.05, 7.05), ('d', ['8.1Hz'], '1H', 7.0, 7.0), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 2.42, 2.42)] | 14 | 8 | 14 |
10.1002_ejoc.201701463 | COc1ccccc1-c1ccc(C)cc1 | 13 | 13 | [0.42528602 0.78515632 0.572203 0.83515629] | [0.09499895 0.86093756 0.90469937 0.90156254] | 13C NMR | 151 MHz | CDCl3 | 156.6 , 136.7 , 135.7 , 130.9 , 130.8 , 129.5 , 128.9 , 128.5 , 120.9 , 111.3 , 55.7 , 21.3 | null | [(156.6, None, None), (136.7, None, None), (135.7, None, None), (130.9, None, None), (130.8, None, None), (129.5, None, None), (128.9, None, None), (128.5, None, None), (120.9, None, None), (111.3, None, None), (55.7, None, None), (21.3, None, None)] | 14 | 12 | 12 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1 | 14 | 14 | [0.41258267 0.2125 0.58490636 0.26328127] | [0.09389432 0.28906252 0.90249011 0.328125 ] | 1H NMR | 600 MHz | CDCl3 | 8.44 (s, 1H), 8.17 (d, J = 9.5 Hz, 1H), 7.93-7.88 (m, 1H), 7.59 (t, J = 8.0 Hz, 1H), 7.53 (d, J = 8.1 Hz, 2H), 7.30 (d, J = 7.9 Hz, 2H), 2.42 (s, 3H) | null | [('s', [], '1H', 8.44, 8.44), ('d', ['9.5Hz'], '1H', 8.17, 8.17), ('m', [], '1H', 7.93, 7.88), ('t', ['8.0Hz'], '1H', 7.59, 7.59), ('d', ['8.1Hz'], '2H', 7.53, 7.53), ('d', ['7.9Hz'], '2H', 7.3, 7.3), ('s', [], '3H', 2.42, 2.42)] | 11 | 7 | 11 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1 | 14 | 14 | [0.41258267 0.2125 0.58490636 0.26328127] | [0.09389432 0.28906252 0.90249011 0.328125 ] | 13C NMR | 151 MHz | CDCl3 | 148.9 , 143.0 , 138.7 , 135.9 , 132.9 , 130.0 , 129.8 , 127.1 , 121.8 , 21.3 | null | [(148.9, None, None), (143.0, None, None), (138.7, None, None), (135.9, None, None), (132.9, None, None), (130.0, None, None), (129.8, None, None), (127.1, None, None), (121.8, None, None), (21.3, None, None)] | 13 | 11 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1 | 14 | 14 | [0.41423964 0.48164067 0.5826971 0.53164064] | [0.09389432 0.55781254 0.90359469 0.59531252] | 1H NMR | 600 MHz | CDCl3 | 7.83 (s, 1H), 7.76 (d, J = 7.6 Hz, 1H), 7.59 (d, J = 7.7 Hz, 1H), 7.54 (t, J = 7.7 Hz, 1H), 7.51 (d, J = 8.0 Hz, 2H), 7.29 (d, J = 7.9 Hz, 2H), 2.42 (s, 3H) | null | [('s', [], '1H', 7.83, 7.83), ('d', ['7.6Hz'], '1H', 7.76, 7.76), ('d', ['7.7Hz'], '1H', 7.59, 7.59), ('t', ['7.7Hz'], '1H', 7.54, 7.54), ('d', ['8.0Hz'], '2H', 7.51, 7.51), ('d', ['7.9Hz'], '2H', 7.29, 7.29), ('s', [], '3H', 2.42, 2.42)] | 11 | 7 | 11 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1 | 14 | 14 | [0.41423964 0.48164067 0.5826971 0.53164064] | [0.09389432 0.55781254 0.90359469 0.59531252] | 13C NMR | 151 MHz | CDCl3 | 142.1 , 138.1 , 137.0 , 131.3 (q, J = 32.2 Hz), 130.3 , 129.9 , 129.3 , 127.2 , 124.3 (q, J = 272.1 Hz ), 123.8 (q, J = 4.1 Hz), 21.3 | null | [(142.1, None, None), (138.1, None, None), (137.0, None, None), (131.3, 'q', 32.2), (130.3, None, None), (129.9, None, None), (129.3, None, None), (127.2, None, None), (124.3, 'q', 272.1), (123.8, 'q', 4.1), (21.3, None, None)] | 14 | 12 | 11 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccccc1-c1ccc(C)cc1 | 14 | 14 | [0.42473371 0.75000007 0.572203 0.81406256] | [0.09278968 0.84140631 0.90138543 0.88046881] | 1H NMR | 600 MHz | CDCl3 | 7.81 (ddd, J = 7.7, 1.6, 0.5 Hz, 1H), 7.51 (td, J = 7.5, 1.4 Hz, 1H), 7.41-7.35 (m, 2H), 7.23-7.19 (m, 4H), 4.12 (q, J = 7.1 Hz, 2H), 2.40 (s, 3H), 1.05 (t, J = 7.1 Hz, 3H) | null | [('ddd', ['7.7Hz', '1.6Hz', '0.5Hz'], '1H', 7.81, 7.81), ('td', ['7.5Hz', '1.4Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 7.41, 7.35), ('m', [], '4H', 7.23, 7.19), ('q', ['7.1Hz'], '2H', 4.12, 4.12), ('s', [], '3H', 2.4, 2.4), ('t', ['7.1Hz'], '3H', 1.05, 1.05)] | 16 | 9 | 16 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccccc1-c1ccc(C)cc1 | 14 | 14 | [0.42473371 0.75000007 0.572203 0.81406256] | [0.09278968 0.84140631 0.90138543 0.88046881] | 13C NMR | 151 MHz | CDCl3 | 169.0 , 142.5 , 138.7 , 137.0 , 131.5 , 131.2 , 130.8 , 129.7 , 128.8 , 128.4 , 127.0 , 61.0 , 21.3 , 13.9 | null | [(169.0, None, None), (142.5, None, None), (138.7, None, None), (137.0, None, None), (131.5, None, None), (131.2, None, None), (130.8, None, None), (129.7, None, None), (128.8, None, None), (128.4, None, None), (127.0, None, None), (61.0, None, None), (21.3, None, None), (13.9, None, None)] | 16 | 14 | 14 |
10.1002_ejoc.201701463 | CCOC(=O)c1cccc(-c2ccc(C)cc2)c1 | 15 | 15 | [0.40982107 0.23710939 0.58711562 0.31289064] | [0.09278968 0.33945315 0.90138543 0.37929689] | 1H NMR | 600 MHz | CDCl3 | 8.27 (td, J = 1.8, 0.5 Hz, 1H), 8.01 (ddd, J = 7.8, 1.7, 1.2 Hz, 1H), 7.77 (ddd, J = 7.7, 1.9, 1.1 Hz, 1H), 7.53 (d, J = 8.2 Hz, 2H), 7.50 (t, J = 7.8 Hz, 1H), 7.28 (d, J = 7.8 Hz, 2H), 4.41 (q, J = 7.1 Hz, 2H), 2.41 (s, 3H), 1.42 (t, J = 7.1 Hz, 3H) | null | [('td', ['1.8Hz', '0.5Hz'], '1H', 8.27, 8.27), ('ddd', ['7.8Hz', '1.7Hz', '1.2Hz'], '1H', 8.01, 8.01), ('ddd', ['7.7Hz', '1.9Hz', '1.1Hz'], '1H', 7.77, 7.77), ('d', ['8.2Hz'], '2H', 7.53, 7.53), ('t', ['7.8Hz'], '1H', 7.5, 7.5), ('d', ['7.8Hz'], '2H', 7.28, 7.28), ('q', ['7.1Hz'], '2H', 4.41, 4.41), ('s', [], '3H', 2.4... | 16 | 9 | 16 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccc(C)cc2)cc1 | 15 | 15 | [0.40374556 0.55664066 0.59374349 0.62070318] | [0.09555127 0.64765629 0.90249011 0.68515631] | 1H NMR | 600 MHz | CDCl3 | 8.10 (d, J = 8.4 Hz, 2H), 7.65 (d, J = 8.4 Hz, 2H), 7.53 (d, J = 8.1 Hz, 2H), 7.28 (d, J = 7.9 Hz, 2H), 4.40 (q, J = 7.1 Hz, 2H), 2.41 (s, 3H), 1.42 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 8.1, 8.1), ('d', ['8.4Hz'], '2H', 7.65, 7.65), ('d', ['8.1Hz'], '2H', 7.53, 7.53), ('d', ['7.9Hz'], '2H', 7.28, 7.28), ('q', ['7.1Hz'], '2H', 4.4, 4.4), ('s', [], '3H', 2.41, 2.41), ('t', ['7.1Hz'], '3H', 1.42, 1.42)] | 16 | 7 | 16 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccc(C)cc2)cc1 | 15 | 15 | [0.40374556 0.55664066 0.59374349 0.62070318] | [0.09555127 0.64765629 0.90249011 0.68515631] | 13C NMR | 151 MHz | CDCl3 | 166.7 , 145.6 , 138.2 , 137.3 , 130.2 , 129.8 , 129.1 , 127.2 , 126.9 , 61.1 , 21.3 , 14.5 | null | [(166.7, None, None), (145.6, None, None), (138.2, None, None), (137.3, None, None), (130.2, None, None), (129.8, None, None), (129.1, None, None), (127.2, None, None), (126.9, None, None), (61.1, None, None), (21.3, None, None), (14.5, None, None)] | 16 | 12 | 12 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 | 15 | 16 | [0.40098396 0.88984379 0.59705738 0.92109379] | [0.09389432 0.07001953 0.90249011 0.10820313] | 1H NMR | 600 MHz | CDCl3 | 8.28 (d, J = 8.8 Hz, 2H), 7.72 (d, J = 8.8 Hz, 2H), 7.53 (d, J = 8.1 Hz, 2H), 7.31 (d, J = 7.9 Hz, 2H), 2.43 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 8.28, 8.28), ('d', ['8.8Hz'], '2H', 7.72, 7.72), ('d', ['8.1Hz'], '2H', 7.53, 7.53), ('d', ['7.9Hz'], '2H', 7.31, 7.31), ('s', [], '3H', 2.43, 2.43)] | 11 | 5 | 11 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 | 15 | 16 | [0.40098396 0.88984379 0.59705738 0.92109379] | [0.09389432 0.07001953 0.90249011 0.10820313] | 13C NMR | 151 MHz | CDCl3 | 147.6 , 146.9 , 139.1 , 135.9 , 129.9 , 127.5 , 127.2 , 124.1 , 21.2 | null | [(147.6, None, None), (146.9, None, None), (139.1, None, None), (135.9, None, None), (129.9, None, None), (127.5, None, None), (127.2, None, None), (124.1, None, None), (21.2, None, None)] | 13 | 9 | 9 |
10.1002_ejoc.201701463 | [N+](c1ccccc1-c1ccc(C)cc1)(=O)[O-] | 16 | 16 | [0.42473371 0.26230471 0.572203 0.31152344] | [0.09389432 0.33789066 0.90469937 0.37695316] | 1H NMR | 600 MHz | CDCl3 | 7.83 (d, J = 8.0 Hz, 1H), 7.60 (t, J = 7.6 Hz, 1H), 7.48-7.42 (m, 2H), 7.25-7.21 (m, 4H), 2.41 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.83, 7.83), ('t', ['7.6Hz'], '1H', 7.6, 7.6), ('m', [], '2H', 7.48, 7.42), ('m', [], '4H', 7.25, 7.21), ('s', [], '3H', 2.41, 2.41)] | 11 | 7 | 11 |
10.1002_ejoc.201701463 | [N+](c1ccccc1-c1ccc(C)cc1)(=O)[O-] | 16 | 16 | [0.42473371 0.26230471 0.572203 0.31152344] | [0.09389432 0.33789066 0.90469937 0.37695316] | 13C NMR | 151 MHz | CDCl3 | 138.3 , 136.4 , 134.5 , 132.3 , 132.1 , 129.6 , 128.0 , 127.9 , 124.1 , 21.4 | null | [(138.3, None, None), (136.4, None, None), (134.5, None, None), (132.3, None, None), (132.1, None, None), (129.6, None, None), (128.0, None, None), (127.9, None, None), (124.1, None, None), (21.4, None, None)] | 13 | 11 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccccn2)cc1 | 16 | 16 | [0.42418137 0.53046879 0.572203 0.56640629] | [0.093342 0.59257815 0.90193777 0.63164065] | 1H NMR | 600 MHz | CDCl3 | 8.68 (d, J = 4.9 Hz, 1H), 7.91 (d, J = 8.1 Hz, 2H), 7.73-7.68 (m, 2H), 7.29 (d, J = 8.0 Hz, 2H), 7.19 (ddd, J = 6.6, 4.8, 2.0 Hz, 1H), 2.41 (s, 3H) | null | [('d', ['4.9Hz'], '1H', 8.68, 8.68), ('d', ['8.1Hz'], '2H', 7.91, 7.91), ('m', [], '2H', 7.73, 7.68), ('d', ['8.0Hz'], '2H', 7.29, 7.29), ('ddd', ['6.6Hz', '4.8Hz', '2.0Hz'], '1H', 7.19, 7.19), ('s', [], '3H', 2.41, 2.41)] | 11 | 7 | 11 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccccn2)cc1 | 16 | 16 | [0.42418137 0.53046879 0.572203 0.56640629] | [0.093342 0.59257815 0.90193777 0.63164065] | 13C NMR | 151 MHz | CDCl3 | 157.5 , 149.6 , 139.0 , 136.8 , 136.7 , 129.6 , 126.9 , 121.9 , 120.3 , 21.3 | null | [(157.5, None, None), (149.6, None, None), (139.0, None, None), (136.8, None, None), (136.7, None, None), (129.6, None, None), (126.9, None, None), (121.9, None, None), (120.3, None, None), (21.3, None, None)] | 12 | 10 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cccnc2)cc1 | 16 | 16 | [0.42528602 0.78554689 0.572203 0.82031257] | [0.093342 0.84687504 0.90304235 0.88750003] | 1H NMR | 600 MHz | CDCl3 | 8.84 (s, 1H), 8.56 (d, J = 4.7 Hz, 1H), 7.85 (d, J = 7.9 Hz, 1H), 7.48 (d, J = 8.1 Hz, 2H), 7.34 (dd, J = 7.9, 4.8 Hz, 1H), 7.28 (d, J = 7.8 Hz, 2H), 2.41 (s, 3H) | null | [('s', [], '1H', 8.84, 8.84), ('d', ['4.7Hz'], '1H', 8.56, 8.56), ('d', ['7.9Hz'], '1H', 7.85, 7.85), ('d', ['8.1Hz'], '2H', 7.48, 7.48), ('dd', ['7.9Hz', '4.8Hz'], '1H', 7.34, 7.34), ('d', ['7.8Hz'], '2H', 7.28, 7.28), ('s', [], '3H', 2.41, 2.41)] | 11 | 7 | 11 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cccnc2)cc1 | 16 | 16 | [0.42528602 0.78554689 0.572203 0.82031257] | [0.093342 0.84687504 0.90304235 0.88750003] | 13C NMR | 151 MHz | CDCl3 | 148.3 , 148.2 , 138.1 , 136.7 , 135.0 , 134.2 , 129.9 , 127.1 , 123.6 , 21.2 | null | [(148.3, None, None), (148.2, None, None), (138.1, None, None), (136.7, None, None), (135.0, None, None), (134.2, None, None), (129.9, None, None), (127.1, None, None), (123.6, None, None), (21.2, None, None)] | 12 | 10 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cncnc2)cc1 | 17 | 17 | [0.42473371 0.23789065 0.57275534 0.27617189] | [0.09223736 0.30351564 0.90359469 0.34257815] | 1H NMR | 600 MHz | CDCl3 | 9.18 (s, 1H), 8.93 (s, 2H), 7.47 (d, J = 8.1 Hz, 2H), 7.35-7.30 (m, 2H), 2.42 (s, 3H) | null | [('s', [], '1H', 9.18, 9.18), ('s', [], '2H', 8.93, 8.93), ('d', ['8.1Hz'], '2H', 7.47, 7.47), ('m', [], '2H', 7.35, 7.3), ('s', [], '3H', 2.42, 2.42)] | 10 | 5 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cncnc2)cc1 | 17 | 17 | [0.42473371 0.23789065 0.57275534 0.27617189] | [0.09223736 0.30351564 0.90359469 0.34257815] | 13C NMR | 151 MHz | CDCl3 | 157.3 , 154.8 , 139.3 , 134.4 , 131.5 , 130.3 , 126.9 , 21.3 | null | [(157.3, None, None), (154.8, None, None), (139.3, None, None), (134.4, None, None), (131.5, None, None), (130.3, None, None), (126.9, None, None), (21.3, None, None)] | 11 | 8 | 8 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cnc(Cl)nc2)cc1 | 17 | 17 | [0.40650716 0.49570315 0.59098189 0.53476565] | [0.09389432 0.56093751 0.90249011 0.60000001] | 1H NMR | 600 MHz | CDCl3 | 8.80 (s, 2H), 7.45 (d, J = 8.1 Hz, 2H), 7.33 (d, J = 7.8 Hz, 2H), 2.42 (s, 3H) | null | [('s', [], '2H', 8.8, 8.8), ('d', ['8.1Hz'], '2H', 7.45, 7.45), ('d', ['7.8Hz'], '2H', 7.33, 7.33), ('s', [], '3H', 2.42, 2.42)] | 9 | 4 | 9 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cnc(Cl)nc2)cc1 | 17 | 17 | [0.40650716 0.49570315 0.59098189 0.53476565] | [0.09389432 0.56093751 0.90249011 0.60000001] | 13C NMR | 151 MHz | CDCl3 | 160.0 , 157.4 , 139.7 , 133.1 , 130.4 , 130.1 , 126.9 , 21.4 | null | [(160.0, None, None), (157.4, None, None), (139.7, None, None), (133.1, None, None), (130.4, None, None), (130.1, None, None), (126.9, None, None), (21.4, None, None)] | 11 | 8 | 8 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccc(N(C)C)cc2)cc1 | 17 | 17 | [0.40429787 0.75390632 0.59098189 0.78515632] | [0.09389432 0.81093751 0.90249011 0.84843753] | 1H NMR | 600 MHz | CDCl3 | 7.51 (d, J = 8.7 Hz, 2H), 7.47 (d, J = 8.1 Hz, 2H), 7.22 (d, J = 8.1 Hz, 2H), 6.83 (d, J = 8.4 Hz, 2H), 3.00 (s, 6H), 2.39 (s, 3H) | null | [('d', ['8.7Hz'], '2H', 7.51, 7.51), ('d', ['8.1Hz'], '2H', 7.47, 7.47), ('d', ['8.1Hz'], '2H', 7.22, 7.22), ('d', ['8.4Hz'], '2H', 6.83, 6.83), ('s', [], '6H', 3.0, 3.0), ('s', [], '3H', 2.39, 2.39)] | 17 | 6 | 17 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cccs2)cc1 | 18 | 18 | [0.42970459 0.1640625 0.56667981 0.19902345] | [0.09278968 0.22539064 0.90359469 0.26210939] | 1H NMR | 600 MHz | CDCl3 | 7.55-7.52 (m, 2H), 7.29 (dd, J = 3.6, 1.1 Hz, 1H), 7.26 (dd, J = 5.1, 1.1 Hz, 1H), 7.21 (d, J = 7.9 Hz, 2H), 7.09 (dd, J = 5.1, 3.6 Hz, 1H), 2.39 (s, 3H) | null | [('m', [], '2H', 7.55, 7.52), ('dd', ['3.6Hz', '1.1Hz'], '1H', 7.29, 7.29), ('dd', ['5.1Hz', '1.1Hz'], '1H', 7.26, 7.26), ('d', ['7.9Hz'], '2H', 7.21, 7.21), ('dd', ['5.1Hz', '3.6Hz'], '1H', 7.09, 7.09), ('s', [], '3H', 2.39, 2.39)] | 10 | 6 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2cccs2)cc1 | 18 | 18 | [0.42970459 0.1640625 0.56667981 0.19902345] | [0.09278968 0.22539064 0.90359469 0.26210939] | 13C NMR | 151 MHz | CDCl3 | 144.7 , 137.4 , 131.8 , 129.7 , 128.0 , 126.0 , 124.4 , 122.7 , 21.3 | null | [(144.7, None, None), (137.4, None, None), (131.8, None, None), (129.7, None, None), (128.0, None, None), (126.0, None, None), (124.4, None, None), (122.7, None, None), (21.3, None, None)] | 11 | 9 | 9 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccsc2)cc1 | 18 | 18 | [0.42915225 0.41875003 0.5694414 0.45000003] | [0.093342 0.4761719 0.90359469 0.51289067] | 1H NMR | 600 MHz | CDCl3 | 7.51 (d, J = 8.0 Hz, 2H), 7.42 (s, 1H), 7.38 (s, 2H), 7.22 (d, J = 7.9 Hz, 2H), 2.39 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.51, 7.51), ('s', [], '1H', 7.42, 7.42), ('s', [], '2H', 7.38, 7.38), ('d', ['7.9Hz'], '2H', 7.22, 7.22), ('s', [], '3H', 2.39, 2.39)] | 10 | 6 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccsc2)cc1 | 18 | 18 | [0.42915225 0.41875003 0.5694414 0.45000003] | [0.093342 0.4761719 0.90359469 0.51289067] | 13C NMR | 151 MHz | CDCl3 | 142.5 , 137.0 , 133.2 , 129.6 , 126.9 , 126.5 , 126.2 , 119.8 , 21.3 | null | [(142.5, None, None), (137.0, None, None), (133.2, None, None), (129.6, None, None), (126.9, None, None), (126.5, None, None), (126.2, None, None), (119.8, None, None), (21.3, None, None)] | 11 | 9 | 9 |
10.1002_ejoc.201701463 | Cc1ccc(-c2csc(C=O)c2)cc1 | 18 | 18 | [0.41865818 0.66953131 0.57551694 0.72421881] | [0.09278968 0.75039064 0.90469937 0.7910157 ] | 1H NMR | 600 MHz | CDCl3 | 9.97 (s, 1H), 8.01 (s, 1H), 7.81 (s, 1H), 7.48 (d, J = 8.0 Hz, 2H), 7.25 (d, J = 7.9 Hz, 2H), 2.39 (s, 3H) | null | [('s', [], '1H', 9.97, 9.97), ('s', [], '1H', 8.01, 8.01), ('s', [], '1H', 7.81, 7.81), ('d', ['8.0Hz'], '2H', 7.48, 7.48), ('d', ['7.9Hz'], '2H', 7.25, 7.25), ('s', [], '3H', 2.39, 2.39)] | 10 | 6 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2csc(C=O)c2)cc1 | 18 | 18 | [0.41865818 0.66953131 0.57551694 0.72421881] | [0.09278968 0.75039064 0.90469937 0.7910157 ] | 13C NMR | 151 MHz | CDCl3 | 183.1 , 144.4 , 143.8 , 138.1 , 134.8 , 131.7 , 129.9 , 129.2 , 126.3 , 21.3 | null | [(183.1, None, None), (144.4, None, None), (143.8, None, None), (138.1, None, None), (134.8, None, None), (131.7, None, None), (129.9, None, None), (129.2, None, None), (126.3, None, None), (21.3, None, None)] | 12 | 10 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccc(C=O)s2)cc1 | 19 | 19 | [0.40595484 0.10078126 0.5882203 0.13593751] | [0.093342 0.16191407 0.90469937 0.20156251] | 1H NMR | 600 MHz | CDCl3 | 9.87 (s, 1H), 7.72 (d, J = 3.9 Hz, 1H), 7.56 (d, J = 8.2 Hz, 2H), 7.36 (d, J = 3.9 Hz, 1H), 7.23 (d, J = 9.1 Hz, 2H), 2.39 (s, 3H) | null | [('s', [], '1H', 9.87, 9.87), ('d', ['3.9Hz'], '1H', 7.72, 7.72), ('d', ['8.2Hz'], '2H', 7.56, 7.56), ('d', ['3.9Hz'], '1H', 7.36, 7.36), ('d', ['9.1Hz'], '2H', 7.23, 7.23), ('s', [], '3H', 2.39, 2.39)] | 10 | 6 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccc(C=O)s2)cc1 | 19 | 19 | [0.40595484 0.10078126 0.5882203 0.13593751] | [0.093342 0.16191407 0.90469937 0.20156251] | 13C NMR | 151 MHz | CDCl3 | 182.9 , 154.8 , 142.1 , 139.9 , 137.6 , 130.4 , 130.0 , 126.5 , 123.7 , 21.5 | null | [(182.9, None, None), (154.8, None, None), (142.1, None, None), (139.9, None, None), (137.6, None, None), (130.4, None, None), (130.0, None, None), (126.5, None, None), (123.7, None, None), (21.5, None, None)] | 12 | 10 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccccc2Cl)cc1 | 19 | 19 | [0.42528602 0.35468751 0.572203 0.40507815] | [0.093342 0.43125002 0.90304235 0.46718751] | 1H NMR | 600 MHz | CDCl3 | 7.49 (d, J = 6.8 Hz, 1H), 7.37 (t, J = 8.4 Hz, 3H), 7.33 (t, J = 6.8 Hz, 1H), 7.30-7.27 (m, 3H), 2.44 (s, 3H) | null | [('d', ['6.8Hz'], '1H', 7.49, 7.49), ('t', ['8.4Hz'], '3H', 7.37, 7.37), ('t', ['6.8Hz'], '1H', 7.33, 7.33), ('m', [], '3H', 7.3, 7.27), ('s', [], '3H', 2.44, 2.44)] | 11 | 7 | 11 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccccc2Cl)cc1 | 19 | 19 | [0.42528602 0.35468751 0.572203 0.40507815] | [0.093342 0.43125002 0.90304235 0.46718751] | 13C NMR | 151 MHz | CDCl3 | 140.6 , 137.5 , 136.7 , 132.7 , 131.5 , 130.0 , 129.4 , 128.9 , 128.45 , 126.9 , 21.4 | null | [(140.6, None, None), (137.5, None, None), (136.7, None, None), (132.7, None, None), (131.5, None, None), (130.0, None, None), (129.4, None, None), (128.9, None, None), (128.45, None, None), (126.9, None, None), (21.4, None, None)] | 13 | 11 | 11 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccc(F)cc2)cc1 | 19 | 19 | [0.41147804 0.62265631 0.5882203 0.65546879] | [0.09389432 0.68203126 0.90359469 0.71796879] | 1H NMR | 600 MHz | CDCl3 | 7.54 (dd, J = 8.6, 5.5 Hz, 2H), 7.48-7.43 (m, 2H), 7.28-7.25 (m, 2H), 7.13 (t, J = 8.7 Hz, 2H), 2.41 (s, 3H) | null | [('dd', ['8.6Hz', '5.5Hz'], '2H', 7.54, 7.54), ('m', [], '2H', 7.48, 7.43), ('m', [], '2H', 7.28, 7.25), ('t', ['8.7Hz'], '2H', 7.13, 7.13), ('s', [], '3H', 2.41, 2.41)] | 11 | 5 | 11 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccc(F)cc2)cc1 | 19 | 19 | [0.41147804 0.62265631 0.5882203 0.65546879] | [0.09389432 0.68203126 0.90359469 0.71796879] | 13C NMR | 151 MHz | CDCl3 | 162.4 (d, J = 246.4 Hz), 137.5, 137.4 , 137.2 , 129.7 , 128.6 (d, J = 7.8 Hz), 127.0 , 115.7 (d, J = 21.2 Hz), 21.2 | null | [(162.4, 'd', 246.4), (137.5, None, None), (137.4, None, None), (137.2, None, None), (129.7, None, None), (128.6, 'd', 7.8), (127.0, None, None), (115.7, 'd', 21.2), (21.2, None, None)] | 13 | 9 | 9 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccc(F)cc2F)cc1 | 19 | 20 | [0.41147804 0.87421879 0.58711562 0.92421876] | [0.09389432 0.06972657 0.90138543 0.10654297] | 1H NMR | 600 MHz | CDCl3 | 7.44-7.38 (m, 3H), 7.29-7.27 (m, 2H), 6.99-6.89 (m, 2H), 2.43 (s, 3H) | null | [('m', [], '3H', 7.44, 7.38), ('m', [], '2H', 7.29, 7.27), ('m', [], '2H', 6.99, 6.89), ('s', [], '3H', 2.43, 2.43)] | 10 | 6 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccc(F)cc2F)cc1 | 19 | 20 | [0.41147804 0.87421879 0.58711562 0.92421876] | [0.09389432 0.06972657 0.90138543 0.10654297] | 13C NMR | 151 MHz | CDCl3 | 162.2 (dd, J = 248.5, 11.7 Hz), 159.9 (dd, J = 250.2, 11.8 Hz), 137.7 , 132.2 , 131.4 (dd, J = 9.4, 5.0 Hz), 129.4 , 128.9 , 111.6 (dd, J = 21.0, 3.9 Hz), 104.3 (t, J=25.5 Hz), 21.3 | null | [(162.2, 'dd', [248.5, 11.7]), (159.9, 'dd', [250.2, 11.8]), (137.7, None, None), (132.2, None, None), (131.4, 'dd', [9.4, 5.0]), (129.4, None, None), (128.9, None, None), (111.6, 'dd', [21.0, 3.9]), (104.3, 't', 25.5), (21.3, None, None)] | 13 | 11 | 10 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccc(C=O)cc2)cc1 | 20 | 20 | [0.40540253 0.31171876 0.59263881 0.34726565] | [0.09278968 0.37421876 0.90469937 0.41132813] | 1H NMR | 600 MHz | CDCl3 | 10.05 (s, 1H), 7.94 (d, J = 8.1 Hz, 2H), 7.74 (d, J = 8.0 Hz, 2H), 7.55 (d, J = 7.9 Hz, 2H), 7.29 (d, J = 7.8 Hz, 2H), 2.42 (s, 3H) | null | [('s', [], '1H', 10.05, 10.05), ('d', ['8.1Hz'], '2H', 7.94, 7.94), ('d', ['8.0Hz'], '2H', 7.74, 7.74), ('d', ['7.9Hz'], '2H', 7.55, 7.55), ('d', ['7.8Hz'], '2H', 7.29, 7.29), ('s', [], '3H', 2.42, 2.42)] | 12 | 6 | 12 |
10.1002_ejoc.201701463 | Cc1ccc(-c2ccc(C=O)cc2)cc1 | 20 | 20 | [0.40540253 0.31171876 0.59263881 0.34726565] | [0.09278968 0.37421876 0.90469937 0.41132813] | 13C NMR | 151 MHz | CDCl3 | 192.1 , 147.3 , 138.7 , 136.9 , 135.1 , 130.4 , 129.9 , 127.5 , 127.3 , 21.3 | null | [(192.1, None, None), (147.3, None, None), (138.7, None, None), (136.9, None, None), (135.1, None, None), (130.4, None, None), (129.9, None, None), (127.5, None, None), (127.3, None, None), (21.3, None, None)] | 14 | 10 | 10 |
10.1002_ejoc.201701463 | CC(=O)c1ccc(-c2ccc(C)cc2)cc1 | 20 | 20 | [0.40374556 0.56640629 0.59374349 0.60234378] | [0.09278968 0.62812504 0.90193777 0.66718754] | 1H NMR | 600 MHz | CDCl3 | 8.02 (d, J = 8.2 Hz, 2H), 7.67 (d, J = 8.2 Hz, 2H), 7.54 (d, J = 8.0 Hz, 2H), 7.28 (d, J = 7.9 Hz, 2H), 2.63 (s, 3H), 2.42 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 8.02, 8.02), ('d', ['8.2Hz'], '2H', 7.67, 7.67), ('d', ['8.0Hz'], '2H', 7.54, 7.54), ('d', ['7.9Hz'], '2H', 7.28, 7.28), ('s', [], '3H', 2.63, 2.63), ('s', [], '3H', 2.42, 2.42)] | 14 | 6 | 14 |
10.1002_ejoc.201701463 | CC(=O)c1ccc(-c2ccc(C)cc2)cc1 | 20 | 20 | [0.40374556 0.56640629 0.59374349 0.60234378] | [0.09278968 0.62812504 0.90193777 0.66718754] | 13C NMR | 151 MHz | CDCl3 | 197.9 , 145.8 , 138.4 , 137.1 , 135.7 , 129.8 , 129.0 , 127.2 , 127.1 , 26.7 , 21.3 | null | [(197.9, None, None), (145.8, None, None), (138.4, None, None), (137.1, None, None), (135.7, None, None), (129.8, None, None), (129.0, None, None), (127.2, None, None), (127.1, None, None), (26.7, None, None), (21.3, None, None)] | 15 | 11 | 11 |
10.1002_ejoc.201701463 | Cc1ccc(-c2c3ccccc3cc3ccccc23)cc1 | 21 | 21 | [0.42418137 0.28710939 0.57275534 0.37695316] | [0.093342 0.40390627 0.90304235 0.44140629] | 1H NMR | 600 MHz | CDCl3 | 8.49 (s, 1H), 8.05 (d, J = 8.5 Hz, 2H), 7.71 (d, J = 8.8 Hz, 2H), 7.48-7.44 (m, 2H), 7.40 (d, J = 7.8 Hz, 2H), 7.37-7.33 (m, 4H), 2.54 (s, 3H) | null | [('s', [], '1H', 8.49, 8.49), ('d', ['8.5Hz'], '2H', 8.05, 8.05), ('d', ['8.8Hz'], '2H', 7.71, 7.71), ('m', [], '2H', 7.48, 7.44), ('d', ['7.8Hz'], '2H', 7.4, 7.4), ('m', [], '4H', 7.37, 7.33), ('s', [], '3H', 2.54, 2.54)] | 16 | 8 | 16 |
10.1002_ejoc.201701463 | Cc1ccc(-c2c3ccccc3cc3ccccc23)cc1 | 21 | 21 | [0.42418137 0.28710939 0.57275534 0.37695316] | [0.093342 0.40390627 0.90304235 0.44140629] | 13C NMR | 151 MHz | CDCl3 | 137.3 , 137.2 , 135.8 , 131.5 , 131.4 , 131.2 , 130.5 , 129.2 , 128.4 , 127.2 , 127.1 , 126.5 , 125.3 , 125.2 , 125.0 , 21.5 | null | [(137.3, None, None), (137.2, None, None), (135.8, None, None), (131.5, None, None), (131.4, None, None), (131.2, None, None), (130.5, None, None), (129.2, None, None), (128.4, None, None), (127.2, None, None), (127.1, None, None), (126.5, None, None), (125.3, None, None), (125.2, None, None), (125.0, None, None), (21.... | 21 | 13 | 16 |
10.1002_ejoc.201701463 | Cc1ccc(-c2c3ccccc3c(-c3ccc(C)cc3)c3ccccc23)cc1 | 21 | 21 | [0.3766819 0.59609376 0.6197025 0.68671879] | [0.09278968 0.71328126 0.90138543 0.75234376] | 1H NMR | 600 MHz | CDCl3 | 7.75 (dd, J = 6.8, 3.3 Hz, 4H), 7.43 (d, J = 7.7 Hz, 4H), 7.39 (d, J = 7.8 Hz, 4H), 7.33 (dd, J = 6.9, 3.2 Hz, 4H), 2.56 (s, 6H) | null | [('dd', ['6.8Hz', '3.3Hz'], '4H', 7.75, 7.75), ('d', ['7.7Hz'], '4H', 7.43, 7.43), ('d', ['7.8Hz'], '4H', 7.39, 7.39), ('dd', ['6.9Hz', '3.2Hz'], '4H', 7.33, 7.33), ('s', [], '6H', 2.56, 2.56)] | 22 | 5 | 22 |
10.1002_ejoc.201701463 | Cc1ccc(-c2c3ccccc3c(-c3ccc(C)cc3)c3ccccc23)cc1 | 21 | 21 | [0.3766819 0.59609376 0.6197025 0.68671879] | [0.09278968 0.71328126 0.90138543 0.75234376] | 13C NMR | 151 MHz | CDCl3 | 137.2 , 137.2 , 136.2 , 131.4 , 130.2 , 129.2 , 127.2 , 125.0 , 114.2 , 21.5 | null | [(137.2, None, None), (137.2, None, None), (136.2, None, None), (131.4, None, None), (130.2, None, None), (129.2, None, None), (127.2, None, None), (125.0, None, None), (114.2, None, None), (21.5, None, None)] | 28 | 9 | 10 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccccc2OC)cc1 | 22 | 22 | [0.41534426 0.36757814 0.5799355 0.43164066] | [0.09223736 0.45937501 0.90414703 0.52031253] | 1H NMR | 600 MHz | CDCl3 | 8.08 (d, J = 8.5 Hz, 2H), 7.60 (d, J = 8.5 Hz, 2H), 7.37-7.32 (m, 2H), 7.05 (td, J = 7.5, 1.1 Hz, 1H), 7.00 (d, J = 8.9 Hz, 1H), 4.40 (q, J = 7.1 Hz, 2H), 3.82 (s, 3H), 1.41 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 8.08, 8.08), ('d', ['8.5Hz'], '2H', 7.6, 7.6), ('m', [], '2H', 7.37, 7.32), ('td', ['7.5Hz', '1.1Hz'], '1H', 7.05, 7.05), ('d', ['8.9Hz'], '1H', 7.0, 7.0), ('q', ['7.1Hz'], '2H', 4.4, 4.4), ('s', [], '3H', 3.82, 3.82), ('t', ['7.1Hz'], '3H', 1.41, 1.41)] | 16 | 9 | 16 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccccc2OC)cc1 | 22 | 22 | [0.41534426 0.36757814 0.5799355 0.43164066] | [0.09223736 0.45937501 0.90414703 0.52031253] | 13C NMR | 151 MHz | CDCl3 | 166.8 , 143.4 , 130.9 , 129.8 , 129.6 , 129.5 , 129.4 , 129.0 , 121.1 , 111.5 , 61.0 , 55.7 , 14.5 | null | [(166.8, None, None), (143.4, None, None), (130.9, None, None), (129.8, None, None), (129.6, None, None), (129.5, None, None), (129.4, None, None), (129.0, None, None), (121.1, None, None), (111.5, None, None), (61.0, None, None), (55.7, None, None), (14.5, None, None)] | 16 | 14 | 13 |
10.1002_ejoc.201701463 | [N+](c1ccccc1-c1ccc(F)cc1)(=O)[O-] | 22 | 22 | [0.42252443 0.70039067 0.57275534 0.75039064] | [0.09168504 0.77695318 0.90469937 0.83906254] | 1H NMR | 600 MHz | CDCl3 | 7.86 (dd, J = 8.1, 1.3 Hz, 1H), 7.62 (td, J = 7.6, 1.3 Hz, 1H), 7.50 (ddd, J = 8.1, 7.4, 1.5 Hz, 1H), 7.42 (dd, J = 7.7, 1.4 Hz, 1H), 7.29 (dd, J = 8.8, 5.2 Hz, 2H), 7.12 (t, J = 8.7 Hz, 2H) | null | [('dd', ['8.1Hz', '1.3Hz'], '1H', 7.86, 7.86), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.62, 7.62), ('ddd', ['8.1Hz', '7.4Hz', '1.5Hz'], '1H', 7.5, 7.5), ('dd', ['7.7Hz', '1.4Hz'], '1H', 7.42, 7.42), ('dd', ['8.8Hz', '5.2Hz'], '2H', 7.29, 7.29), ('t', ['8.7Hz'], '2H', 7.12, 7.12)] | 8 | 6 | 8 |
10.1002_ejoc.201701463 | [N+](c1ccccc1-c1ccc(F)cc1)(=O)[O-] | 22 | 22 | [0.42252443 0.70039067 0.57275534 0.75039064] | [0.09168504 0.77695318 0.90469937 0.83906254] | 13C NMR | 151 MHz | CDCl3 | 163.7 , 133.5 , 132.5 , 132.1 , 129.9 , 129.8 , 128.5 , 124.3 , 115.9 (d, J = 21.5 Hz) | null | [(163.7, None, None), (133.5, None, None), (132.5, None, None), (132.1, None, None), (129.9, None, None), (129.8, None, None), (128.5, None, None), (124.3, None, None), (115.9, 'd', 21.5)] | 12 | 10 | 9 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccc(F)cc2)cc1 | 23 | 23 | [0.40153628 0.16445314 0.59374349 0.22871094] | [0.09223736 0.25546877 0.90359469 0.3433594 ] | 1H NMR | 600 MHz | CDCl3 | 8.10 (d, J = 8.4 Hz, 2H), 7.62-7.56 (m, 4H), 7.15 (t, J = 8.6 Hz, 2H), 4.40 (q, J = 7.1 Hz, 2H), 1.42 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 8.1, 8.1), ('m', [], '4H', 7.62, 7.56), ('t', ['8.6Hz'], '2H', 7.15, 7.15), ('q', ['7.1Hz'], '2H', 4.4, 4.4), ('t', ['7.1Hz'], '3H', 1.42, 1.42)] | 13 | 6 | 13 |
10.1002_ejoc.201701463 | CCOC(=O)c1ccc(-c2ccc(F)cc2)cc1 | 23 | 23 | [0.40153628 0.16445314 0.59374349 0.22871094] | [0.09223736 0.25546877 0.90359469 0.3433594 ] | 13C NMR | 151 MHz | CDCl3 | 166.6 , 163.1 (d, J = 247.7 Hz), 144.62, 136.3 , 130.2 , 129.4 , 129.1 , 129.0 , 127.0 , 116.0 (d, J = 21.6 Hz), 61.1 , 14.5 | null | [(166.6, None, None), (163.1, 'd', 247.7), (144.62, None, None), (136.3, None, None), (130.2, None, None), (129.4, None, None), (129.1, None, None), (129.0, None, None), (127.0, None, None), (116.0, 'd', 21.6), (61.1, None, None), (14.5, None, None)] | 15 | 11 | 12 |
10.1002_ejoc.201701463 | COc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 | 23 | 23 | [0.39435614 0.49609379 0.60202828 0.52890627] | [0.09223736 0.55546878 0.90359469 0.61640629] | 1H NMR | 600 MHz | CDCl3 | 8.27 (d, J = 8.8 Hz, 2H), 7.69 (d, J = 8.8 Hz, 2H), 7.58 (d, J = 8.8 Hz, 2H), 7.02 (d, J = 8.8 Hz, 2H), 3.88 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 8.27, 8.27), ('d', ['8.8Hz'], '2H', 7.69, 7.69), ('d', ['8.8Hz'], '2H', 7.58, 7.58), ('d', ['8.8Hz'], '2H', 7.02, 7.02), ('s', [], '3H', 3.88, 3.88)] | 11 | 5 | 11 |
10.1002_ejoc.201701463 | COc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 | 23 | 23 | [0.39435614 0.49609379 0.60202828 0.52890627] | [0.09223736 0.55546878 0.90359469 0.61640629] | 13C NMR | 151 MHz | CDCl3 | 160.6 , 147.3 , 146.7 , 131.2 , 128.7 , 127.2 , 124.3 , 114.8 , 55.6 | null | [(160.6, None, None), (147.3, None, None), (146.7, None, None), (131.2, None, None), (128.7, None, None), (127.2, None, None), (124.3, None, None), (114.8, None, None), (55.6, None, None)] | 13 | 9 | 9 |
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