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_acs.orglett.1c02660 | c1(/C(CC)=C(\N[S@](=O)C(C)(C)C)c2ccccc2)ccccc1 | 28 | 28 | [0.60423754 0.70742189 0.71028287 0.7839844 ] | [0.1474693 0.81640632 0.84891508 0.91328129] | 13C NMR | 125 MHz | CDCl3 | 138.8, 136.2, 134.4, 130.2, 130.0, 129.0, 128.4, 128.0, 127.3, 126.1, 55.7, 27.1, 22.5, 13.7 | null | [(138.8, None, None), (136.2, None, None), (134.4, None, None), (130.2, None, None), (130.0, None, None), (129.0, None, None), (128.4, None, None), (128.0, None, None), (127.3, None, None), (126.1, None, None), (55.7, None, None), (27.1, None, None), (22.5, None, None), (13.7, None, None)] | 20 | 14 | 14 |
10.1021_acs.orglett.1c02660 | C(CC)(=C(N[S@@](=O)C(C)(C)C)c1ccccc1)c1ccccc1 | 29 | 29 | [0.6064468 0.39960938 0.71028287 0.47773442] | [0.1474693 0.51015626 0.84836274 0.88515626] | 1H NMR | 500 MHz | CDCl3 | 7.23-7.18 (m, 2H), 7.12-6.99 (m, 8H), 5.35 (s, 1H), 2.86-2.75 (m, 1H), 2.63-2.52 (m, 1H), 1.33 (s, 9H), 1.03 (t, J = 7.5 Hz, 3H) | null | [('m', [], '2H', 7.23, 7.18), ('m', [], '8H', 7.12, 6.99), ('s', [], '1H', 5.35, 5.35), ('m', [], '1H', 2.86, 2.75), ('m', [], '1H', 2.63, 2.52), ('s', [], '9H', 1.33, 1.33), ('t', ['7.5Hz'], '3H', 1.03, 1.03)] | 25 | 10 | 25 |
10.1021_acs.orglett.1c02660 | C(CC)(=C(N[S@@](=O)C(C)(C)C)c1ccccc1)c1ccccc1 | 29 | 29 | [0.6064468 0.39960938 0.71028287 0.47773442] | [0.1474693 0.51015626 0.84836274 0.88515626] | 13C NMR | 125 MHz | CDCl3 | 141.4, 137.6, 135.1, 131.2, 130.1, 130.0, 127.9, 127.8, 127.6, 126.1, 56.5, 27.1, 22.9, 12 | null | [(141.4, None, None), (137.6, None, None), (135.1, None, None), (131.2, None, None), (130.1, None, None), (130.0, None, None), (127.9, None, None), (127.8, None, None), (127.6, None, None), (126.1, None, None), (56.5, None, None), (27.1, None, None), (22.9, None, None), (12.0, None, None)] | 20 | 14 | 14 |
10.1002_adsc.201000246 | [N+](c1ccc(CNc2ccccc2)cc1)(=O)[O-] | 0 | 0 | [0.14510571 0.55000004 0.30651853 0.63750003] | [0.14261818 0.6667969 0.85902577 0.78164064] | 1H NMR | 400 MHz | CDCl3 | 8.21 (d, 2H, J = 8.4 Hz), 7.56 (d, 2H, J = 8.4 Hz), 7.21 (t, 2H, J = 8.0, 7.6 Hz), 6.78 (t, 1H, J = 7.6 Hz), 6.61 (d, 2H, J = 8.0 Hz), 4.51 (s, 2H), 4.29 (brs, 1H) | null | [('d', ['8.4Hz'], '2H', 8.21, 8.21), ('d', ['8.4Hz'], '2H', 7.56, 7.56), ('t', ['8.0Hz', '7.6Hz'], '2H', 7.21, 7.21), ('t', ['7.6Hz'], '1H', 6.78, 6.78), ('d', ['8.0Hz'], '2H', 6.61, 6.61), ('s', [], '2H', 4.51, 4.51), ('brs', [], '1H', 4.29, 4.29)] | 12 | 7 | 12 |
10.1002_adsc.201000246 | [N+](c1ccc(CNc2ccccc2)cc1)(=O)[O-] | 0 | 0 | [0.14510571 0.55000004 0.30651853 0.63750003] | [0.14261818 0.6667969 0.85902577 0.78164064] | 13C NMR | 101 MHz | CDCl3 | 147.6, 147.4, 147.3, 129.5, 127.8, 124.0, 118.3, 113.0, 47.7 | null | [(147.6, None, None), (147.4, None, None), (147.3, None, None), (129.5, None, None), (127.8, None, None), (124.0, None, None), (118.3, None, None), (113.0, None, None), (47.7, None, None)] | 13 | 9 | 9 |
10.1002_adsc.201000246 | FC(F)(F)c1ccc(CNc2ccccc2)cc1 | 1 | 1 | [0.14482931 0.08520509 0.30375461 0.17421876] | [0.14317096 0.20253908 0.85957857 0.38183597] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, 2H, J = 8.4 Hz), 7.33 (d, 2H, J = 8.4 Hz), 7.05 (t, 2H, J = 7.6, 7.2 Hz), 6.61 (t, 1H, J = 7.2 Hz), 6.47 (d, 2H, J = 7.6 Hz), 4.24 (s, 2H), 3.82 (brs, 1H) | null | [('d', ['8.4Hz'], '2H', 7.45, 7.45), ('d', ['8.4Hz'], '2H', 7.33, 7.33), ('t', ['7.6Hz', '7.2Hz'], '2H', 7.05, 7.05), ('t', ['7.2Hz'], '1H', 6.61, 6.61), ('d', ['7.6Hz'], '2H', 6.47, 6.47), ('s', [], '2H', 4.24, 4.24), ('brs', [], '1H', 3.82, 3.82)] | 12 | 7 | 12 |
10.1002_adsc.201000246 | FC(F)(F)c1ccc(CNc2ccccc2)cc1 | 1 | 1 | [0.14482931 0.08520509 0.30375461 0.17421876] | [0.14317096 0.20253908 0.85957857 0.38183597] | 13C NMR | 101 MHz | CDCl3 | 147.8, 143.9, 129.4, 127.5, 125.7, 125.6, 122.5, 118.0, 113.0, 47.8 | null | [(147.8, None, None), (143.9, None, None), (129.4, None, None), (127.5, None, None), (125.7, None, None), (125.6, None, None), (122.5, None, None), (118.0, None, None), (113.0, None, None), (47.8, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201000246 | COC(=O)c1ccc(CNc2ccccc2)cc1 | 2 | 2 | [0.14482931 0.08535157 0.33609245 0.18945314] | [0.14317096 0.21640625 0.85847301 0.39843754] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, 2H, J = 8.4 Hz), 7.44 (d, 2H, J = 8.4 Hz), 7.17 (t, 2H, J = 7.2, 8.0 Hz ), 6.73 (t, 1H, J = 7.2, 7.2 Hz), 6.61 (d, 2H, J = 8.0 Hz), 4.41 (s, 2H), 4.13 (brs, 1H), 3.91 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 8.01, 8.01), ('d', ['8.4Hz'], '2H', 7.44, 7.44), ('t', ['7.2Hz', '8.0Hz'], '2H', 7.17, 7.17), ('t', ['7.2Hz', '7.2Hz'], '1H', 6.73, 6.73), ('d', ['8.0Hz'], '2H', 6.61, 6.61), ('s', [], '2H', 4.41, 4.41), ('brs', [], '1H', 4.13, 4.13), ('s', [], '3H', 3.91, 3.91)] | 15 | 8 | 15 |
10.1002_adsc.201000246 | COC(=O)c1ccc(CNc2ccccc2)cc1 | 2 | 2 | [0.14482931 0.08535157 0.33609245 0.18945314] | [0.14317096 0.21640625 0.85847301 0.39843754] | 13C NMR | 101 MHz | CDCl3 | 166.9, 147.8, 145.1, 129.9, 129.2, 128.9, 127.1, 117.7, 112.8, 52.0, 47.8 | null | [(166.9, None, None), (147.8, None, None), (145.1, None, None), (129.9, None, None), (129.2, None, None), (128.9, None, None), (127.1, None, None), (117.7, None, None), (112.8, None, None), (52.0, None, None), (47.8, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201000246 | C(c1ccc(CNc2ccccc2)cc1)#N | 3 | 3 | [0.14510571 0.08525391 0.30071429 0.17333986] | [0.14206539 0.20000001 0.85902577 0.31484376] | 1H NMR | 400 MHz | CDCl3 | 7.63 (d, 2H, J = 8.0 Hz), 7.48 (d, 2H, J = 8.0 Hz), 7.17 (t, 2H, J = 7.2, 8.0 Hz), 6.75 (t, 1H, J = 7.2 Hz), 6.58 (d, 2H, J = 8.0 Hz), 4.43 (s, 2H), 4.20 (brs, 1H) | null | [('d', ['8.0Hz'], '2H', 7.63, 7.63), ('d', ['8.0Hz'], '2H', 7.48, 7.48), ('t', ['7.2Hz', '8.0Hz'], '2H', 7.17, 7.17), ('t', ['7.2Hz'], '1H', 6.75, 6.75), ('d', ['8.0Hz'], '2H', 6.58, 6.58), ('s', [], '2H', 4.43, 4.43), ('brs', [], '1H', 4.2, 4.2)] | 12 | 7 | 12 |
10.1002_adsc.201000246 | C(c1ccc(CNc2ccccc2)cc1)#N | 3 | 3 | [0.14510571 0.08525391 0.30071429 0.17333986] | [0.14206539 0.20000001 0.85902577 0.31484376] | 13C NMR | 101 MHz | CDCl3 | 147.5, 145.5, 132.6, 129.5, 127.8, 119.0, 118.3, 113.0, 111.1, 47.9 | null | [(147.5, None, None), (145.5, None, None), (132.6, None, None), (129.5, None, None), (127.8, None, None), (119.0, None, None), (118.3, None, None), (113.0, None, None), (111.1, None, None), (47.9, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201000246 | c1ccc(CNc2ccccc2)cc1 | 3 | 3 | [0.14510571 0.39003908 0.26616532 0.47265629] | [0.14151261 0.50078128 0.86013137 0.58281253] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.29 (m, 5H), 7.21 (t, 2H, J = 8.0 Hz), 6.76 (t, 1H, J = 7.2 Hz), 6.67 (d, 2H, J = 8.0 Hz), 4.36 (s, 2H), 4.05 (brs, 1H) | null | [('m', [], '5H', 7.42, 7.29), ('t', ['8.0Hz'], '2H', 7.21, 7.21), ('t', ['7.2Hz'], '1H', 6.76, 6.76), ('d', ['8.0Hz'], '2H', 6.67, 6.67), ('s', [], '2H', 4.36, 4.36), ('brs', [], '1H', 4.05, 4.05)] | 13 | 8 | 13 |
10.1002_adsc.201000246 | c1ccc(CNc2ccccc2)cc1 | 3 | 3 | [0.14510571 0.39003908 0.26616532 0.47265629] | [0.14151261 0.50078128 0.86013137 0.58281253] | 13C NMR | 101 MHz | CDCl3 | 148.3, 139.5, 129.4, 128.7, 127.6, 127.3, 117.7, 113.0, 48.4 | null | [(148.3, None, None), (139.5, None, None), (129.4, None, None), (128.7, None, None), (127.6, None, None), (127.3, None, None), (117.7, None, None), (113.0, None, None), (48.4, None, None)] | 13 | 9 | 9 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccccc2)cc1 | 3 | 3 | [0.14510571 0.65703128 0.31563946 0.74609382] | [0.14261818 0.77500006 0.85847301 0.89062507] | 1H NMR | 400 MHz | CDCl3 | 7.20 (d, 2H, J = 8.4 Hz), 7.09 (t, 2H, J = 7.6 Hz), 6.79 (d, 2H, J = 8.4 Hz), 6.63 (t, 1H, J = 7.6 Hz), 6.55 (d, 2H, J = 7.6 Hz), 4.47 (s, 1H), 4.16 (s, 2H), 3.71 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.2, 7.2), ('t', ['7.6Hz'], '2H', 7.09, 7.09), ('d', ['8.4Hz'], '2H', 6.79, 6.79), ('t', ['7.6Hz'], '1H', 6.63, 6.63), ('d', ['7.6Hz'], '2H', 6.55, 6.55), ('s', [], '1H', 4.47, 4.47), ('s', [], '2H', 4.16, 4.16), ('s', [], '3H', 3.71, 3.71)] | 15 | 8 | 15 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccccc2)cc1 | 3 | 3 | [0.14510571 0.65703128 0.31563946 0.74609382] | [0.14261818 0.77500006 0.85847301 0.89062507] | 13C NMR | 101 MHz | CDCl3 | 159.0, 148.3, 131.5, 129.4, 128.9, 117.6, 114.1, 113.0, 55.4, 47.9 | null | [(159.0, None, None), (148.3, None, None), (131.5, None, None), (129.4, None, None), (128.9, None, None), (117.6, None, None), (114.1, None, None), (113.0, None, None), (55.4, None, None), (47.9, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201000246 | CC(=O)Nc1ccc(CNc2ccccc2)cc1 | 4 | 4 | [0.14482931 0.5027344 0.34548978 0.59804689] | [0.14317096 0.62343751 0.85957857 0.80468757] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, 2H, J = 8.4 Hz), 7.24 (d, 2H, J = 8.4 Hz), 7.09 (t, 2H, J = 7.6 Hz), 6.64 (t, 1H, J = 7.6 Hz), 6.55 (d, 2H, J = 7.6 Hz), 4.21 (s, 2H), 3.94 (brs, 1H), 2.09 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.39, 7.39), ('d', ['8.4Hz'], '2H', 7.24, 7.24), ('t', ['7.6Hz'], '2H', 7.09, 7.09), ('t', ['7.6Hz'], '1H', 6.64, 6.64), ('d', ['7.6Hz'], '2H', 6.55, 6.55), ('s', [], '2H', 4.21, 4.21), ('brs', [], '1H', 3.94, 3.94), ('s', [], '3H', 2.09, 2.09)] | 16 | 9 | 15 |
10.1002_adsc.201000246 | CC(=O)Nc1ccc(CNc2ccccc2)cc1 | 4 | 4 | [0.14482931 0.5027344 0.34548978 0.59804689] | [0.14317096 0.62343751 0.85957857 0.80468757] | 13C NMR | 101 MHz | CDCl3 | 168.4, 148.2, 137.0, 135.6, 129.4, 128.2, 120.3, 117.7, 113.0, 48.0, 24.7 | null | [(168.4, None, None), (148.2, None, None), (137.0, None, None), (135.6, None, None), (129.4, None, None), (128.2, None, None), (120.3, None, None), (117.7, None, None), (113.0, None, None), (48.0, None, None), (24.7, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201000246 | C(=C/c1ccccc1)\CNc1ccccc1 | 5 | 5 | [0.14482931 0.08515626 0.30568935 0.16875001] | [0.14317096 0.19843751 0.85847301 0.3125 ] | 1H NMR | 400 MHz | CDCl3 | 7.42 (d, 2H, J = 7.2 Hz), 7.36 (t, 2H, J = 8.0, 7.2 Hz), 7.30-7.23 (m, 3H), 6.79 (t, 1H, J = 7.6, 7.2 Hz), 6.73-6.65 (m, 3H), 6.41-6.34 (m, 1H), 3.98 (dd, 2H, J = 1.2, 5.6 Hz), 3.88 (brs, 1H) | null | [('d', ['7.2Hz'], '2H', 7.42, 7.42), ('t', ['8.0Hz', '7.2Hz'], '2H', 7.36, 7.36), ('m', [], '3H', 7.3, 7.23), ('t', ['7.6Hz', '7.2Hz'], '1H', 6.79, 6.79), ('m', [], '3H', 6.73, 6.65), ('m', [], '1H', 6.41, 6.34), ('dd', ['1.2Hz', '5.6Hz'], '2H', 3.98, 3.98), ('brs', [], '1H', 3.88, 3.88)] | 15 | 10 | 15 |
10.1002_adsc.201000246 | C(=C/c1ccccc1)\CNc1ccccc1 | 5 | 5 | [0.14482931 0.08515626 0.30568935 0.16875001] | [0.14317096 0.19843751 0.85847301 0.3125 ] | 13C NMR | 101 MHz | CDCl3 | 148.1, 136.9, 131.6, 129.4, 128.7, 127.6, 127.1, 126.4, 117.7, 113.1, 46.3 | null | [(148.1, None, None), (136.9, None, None), (131.6, None, None), (129.4, None, None), (128.7, None, None), (127.6, None, None), (127.1, None, None), (126.4, None, None), (117.7, None, None), (113.1, None, None), (46.3, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201000246 | c1ccc(NCc2cccc([Fe]c3ccccc3)c2)cc1 | 5 | 5 | [0.14565849 0.38691407 0.27141677 0.50234376] | [0.14206539 0.53125004 0.85902577 0.71093757] | 1H NMR | 400 MHz | CDCl3 | 7.22 (t, 2H, J = 7.6 Hz), 6.74 (t, 1H, J = 7.6 Hz), 6.68 (d, 2H, J = 7.6 Hz), 4.26 (s, 2H), 4.20 (s, 5H), 4.16 (brs, 2H), 4.10 (brs, 1H), 3.97 (s, 2H) | null | [('t', ['7.6Hz'], '2H', 7.22, 7.22), ('t', ['7.6Hz'], '1H', 6.74, 6.74), ('d', ['7.6Hz'], '2H', 6.68, 6.68), ('s', [], '2H', 4.26, 4.26), ('s', [], '5H', 4.2, 4.2), ('brs', [], '2H', 4.16, 4.16), ('brs', [], '1H', 4.1, 4.1), ('s', [], '2H', 3.97, 3.97)] | 17 | 12 | 17 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccc(Cl)cc2)cc1 | 5 | 6 | [0.14482931 0.78515632 0.34189669 0.87734376] | [0.14317096 0.08564454 0.85736746 0.19833985] | 1H NMR | 400 MHz | CDCl3 | 7.27 (d, 2H, J = 8.8 Hz), 7.12 (d, 2H, J = 8.8 Hz), 6.89 (d, 2H, J = 8.4 Hz), 6.54 (d, 2H, J = 8.4 Hz), 4.22 (s, 2H), 3.98 (brs, 1H), 3.81 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 7.27, 7.27), ('d', ['8.8Hz'], '2H', 7.12, 7.12), ('d', ['8.4Hz'], '2H', 6.89, 6.89), ('d', ['8.4Hz'], '2H', 6.54, 6.54), ('s', [], '2H', 4.22, 4.22), ('brs', [], '1H', 3.98, 3.98), ('s', [], '3H', 3.81, 3.81)] | 14 | 7 | 14 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccc(Cl)cc2)cc1 | 5 | 6 | [0.14482931 0.78515632 0.34189669 0.87734376] | [0.14317096 0.08564454 0.85736746 0.19833985] | 13C NMR | 101 MHz | CDCl3 | 159.0, 146.8, 131.0, 129.1, 128.8, 122.0, 114.1, 114.0, 55.3, 47.9 | null | [(159.0, None, None), (146.8, None, None), (131.0, None, None), (129.1, None, None), (128.8, None, None), (122.0, None, None), (114.1, None, None), (114.0, None, None), (55.3, None, None), (47.9, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccc(I)cc2)cc1 | 6 | 6 | [0.14510571 0.64687501 0.33498689 0.73828132] | [0.14261818 0.76640628 0.85902577 0.88203129] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, 2H, J = 8.8 Hz), 7.24 (d, 2H, J = 8.4 Hz), 6.87 (d, 2H, J = 8.4 HZ), 6.40 (d, 2H, J = 8.8 Hz), 4.20 (s, 2H), 4.0 (brs, 1H), 3.80 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 7.39, 7.39), ('d', ['8.4Hz'], '2H', 7.24, 7.24), ('d', ['8.4Hz'], '2H', 6.87, 6.87), ('d', ['8.8Hz'], '2H', 6.4, 6.4), ('s', [], '2H', 4.2, 4.2), ('brs', [], '1H', 4.0, 4.0), ('s', [], '3H', 3.8, 3.8)] | 14 | 7 | 14 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccc(I)cc2)cc1 | 6 | 6 | [0.14510571 0.64687501 0.33498689 0.73828132] | [0.14261818 0.76640628 0.85902577 0.88203129] | 13C NMR | 101 MHz | CDCl3 | 159.1, 147.8, 137.9, 130.9, 128.8, 115.2, 114.2, 78.1, 55.4, 47.7 | null | [(159.1, None, None), (147.8, None, None), (137.9, None, None), (130.9, None, None), (128.8, None, None), (115.2, None, None), (114.2, None, None), (78.1, None, None), (55.4, None, None), (47.7, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccc(Br)cc2)cc1 | 7 | 7 | [0.14482931 0.20742189 0.34272587 0.29882814] | [0.14261818 0.328125 0.85902577 0.47656254] | 1H NMR | 400 MHz | CDCl3 | 7.22 (t, 4H, J = 8.8 Hz), 6.85 (d, 2H, J = 8.8 Hz), 6.46 (d, 2H, J = 8.8 Hz), 4.18 (s, 2H), 3.95 (brs, 1H), 3.77 (s, 3H) | null | [('t', ['8.8Hz'], '4H', 7.22, 7.22), ('d', ['8.8Hz'], '2H', 6.85, 6.85), ('d', ['8.8Hz'], '2H', 6.46, 6.46), ('s', [], '2H', 4.18, 4.18), ('brs', [], '1H', 3.95, 3.95), ('s', [], '3H', 3.77, 3.77)] | 14 | 7 | 14 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccc(Br)cc2)cc1 | 7 | 7 | [0.14482931 0.20742189 0.34272587 0.29882814] | [0.14261818 0.328125 0.85902577 0.47656254] | 13C NMR | 101 MHz | CDCl3 | 159.0, 147.2, 132.0, 130,9, 128.8, 114.5, 114.2, 109.1, 55.4, 47.8 | null | [(159.0, None, None), (147.2, None, None), (132.0, None, None), (130.0, None, None), (9.0, None, None), (128.8, None, None), (114.5, None, None), (114.2, None, None), (109.1, None, None), (55.4, None, None), (47.8, None, None)] | 14 | 10 | 11 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccc(OC)cc2)cc1 | 7 | 7 | [0.1453821 0.54921876 0.36538999 0.64140628] | [0.14317096 0.67031251 0.85792021 0.78437504] | 1H NMR | 400 MHz | CDCl3 | 7.25 (d, 2H, J = 8.8 Hz), 6.84 (d, 2H, J = 8.8 Hz), 6.74 (d, 2H, J = 8.8 Hz), 6.57 (d, 2H, J = 8.8 Hz), 4.58 (s, 1H), 4.17 (s, 2H), 3.76 (s, 3H), 3.70 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 7.25, 7.25), ('d', ['8.8Hz'], '2H', 6.84, 6.84), ('d', ['8.8Hz'], '2H', 6.74, 6.74), ('d', ['8.8Hz'], '2H', 6.57, 6.57), ('s', [], '1H', 4.58, 4.58), ('s', [], '2H', 4.17, 4.17), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 3.7, 3.7)] | 17 | 8 | 17 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccc(OC)cc2)cc1 | 7 | 7 | [0.1453821 0.54921876 0.36538999 0.64140628] | [0.14317096 0.67031251 0.85792021 0.78437504] | 13C NMR | 101 MHz | CDCl3 | 158.9, 152.3, 142.6, 131.8, 128.9, 115.0, 114.2, 114.1, 55.9, 55.4, 48.8 | null | [(158.9, None, None), (152.3, None, None), (142.6, None, None), (131.8, None, None), (128.9, None, None), (115.0, None, None), (114.2, None, None), (114.1, None, None), (55.9, None, None), (55.4, None, None), (48.8, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccccc2O)cc1 | 8 | 8 | [0.14482931 0.08535157 0.31563946 0.17695313] | [0.14372375 0.20585939 0.85902577 0.38632815] | 1H NMR | 400 MHz | CDCl3 | 7.30 (d, 2H, J = 8.4 Hz), 6.89-6.82 (m, 3H), 6.74-6.63 (m, 3H), 4.81 (brs, 1H), 4.27 (s, 2H), 4.19 (brs, 1H), 3.81 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.3, 7.3), ('m', [], '3H', 6.89, 6.82), ('m', [], '3H', 6.74, 6.63), ('brs', [], '1H', 4.81, 4.81), ('s', [], '2H', 4.27, 4.27), ('brs', [], '1H', 4.19, 4.19), ('s', [], '3H', 3.81, 3.81)] | 15 | 10 | 15 |
10.1002_adsc.201000246 | COc1ccc(CNc2ccccc2O)cc1 | 8 | 8 | [0.14482931 0.08535157 0.31563946 0.17695313] | [0.14372375 0.20585939 0.85902577 0.38632815] | 13C NMR | 101 MHz | CDCl3 | 159.0, 143.7, 137.1, 131.6, 129.0, 121.8, 117.9, 114.4, 114.1, 112.7, 55.4, 48.2 | null | [(159.0, None, None), (143.7, None, None), (137.1, None, None), (131.6, None, None), (129.0, None, None), (121.8, None, None), (117.9, None, None), (114.4, None, None), (114.1, None, None), (112.7, None, None), (55.4, None, None), (48.2, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201000246 | COc1ccc(CN(C)c2ccccc2)cc1 | 9 | 9 | [0.14482931 0.08525391 0.31563946 0.17373048] | [0.14317096 0.20390626 0.85847301 0.28593751] | 1H NMR | 400 MHz | CDCl3 | 7.21-7.17 (m, 2H), 7.12 (d, 2H, J = 8.8 Hz), 6.82 (d, 2H, J = 8.8 Hz), 6.74-6.66 (m, 3H), 4.43 (s, 2H), 3.75 (s, 3H), 2.95 (s, 3H) | null | [('m', [], '2H', 7.21, 7.17), ('d', ['8.8Hz'], '2H', 7.12, 7.12), ('d', ['8.8Hz'], '2H', 6.82, 6.82), ('m', [], '3H', 6.74, 6.66), ('s', [], '2H', 4.43, 4.43), ('s', [], '3H', 3.75, 3.75), ('s', [], '3H', 2.95, 2.95)] | 17 | 8 | 17 |
10.1002_adsc.201000246 | COc1ccc(CN(C)c2ccccc2)cc1 | 9 | 9 | [0.14482931 0.08525391 0.31563946 0.17373048] | [0.14317096 0.20390626 0.85847301 0.28593751] | 13C NMR | 101 MHz | CDCl3 | 158.7, 149.9, 131.0, 129.3, 128.1, 116.6, 114.1, 112.6, 56.2, 55.4, 38.4 | null | [(158.7, None, None), (149.9, None, None), (131.0, None, None), (129.3, None, None), (128.1, None, None), (116.6, None, None), (114.1, None, None), (112.6, None, None), (56.2, None, None), (55.4, None, None), (38.4, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201000246 | S(c1ccc(CN(C)c2ccccc2)cc1)C | 9 | 9 | [0.14482931 0.35937504 0.31646864 0.44843751] | [0.14372375 0.47773442 0.85792021 0.62460943] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.13 (m, 6H), 6.75-6.68 (m, 3H), 4.47 (s, 2H), 2.98 (s, 3H), 2.45 (s, 3H) | null | [('m', [], '6H', 7.23, 7.13), ('m', [], '3H', 6.75, 6.68), ('s', [], '2H', 4.47, 4.47), ('s', [], '3H', 2.98, 2.98), ('s', [], '3H', 2.45, 2.45)] | 17 | 8 | 17 |
10.1002_adsc.201000246 | S(c1ccc(CN(C)c2ccccc2)cc1)C | 9 | 9 | [0.14482931 0.35937504 0.31646864 0.44843751] | [0.14372375 0.47773442 0.85792021 0.62460943] | 13C NMR | 101 MHz | CDCl3 | 149.8, 136.8, 136.2, 129.3, 127.5, 127.2, 116.7, 112.5, 56.3, 38.6, 16.2 | null | [(149.8, None, None), (136.8, None, None), (136.2, None, None), (129.3, None, None), (127.5, None, None), (127.2, None, None), (116.7, None, None), (112.5, None, None), (56.3, None, None), (38.6, None, None), (16.2, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201000246 | CN(Cc1ccccc1)c1ccccc1 | 9 | 9 | [0.14510571 0.69960939 0.26616532 0.78164064] | [0.14261818 0.81015631 0.85847301 0.89296876] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.16 (m, 7H), 6.72-6.66 (m, 3H), 4.47 (s, 2H), 2.95 (s, 3H) | null | [('m', [], '7H', 7.28, 7.16), ('m', [], '3H', 6.72, 6.66), ('s', [], '2H', 4.47, 4.47), ('s', [], '3H', 2.95, 2.95)] | 15 | 8 | 15 |
10.1002_adsc.201000246 | CN(Cc1ccccc1)c1ccccc1 | 9 | 9 | [0.14510571 0.69960939 0.26616532 0.78164064] | [0.14261818 0.81015631 0.85847301 0.89296876] | 13C NMR | 101 MHz | CDCl3 | 149.8, 139.1, 129.3, 128.6, 126.9, 126.8, 116.6, 112.4, 56.7, 38.5 | null | [(149.8, None, None), (139.1, None, None), (129.3, None, None), (128.6, None, None), (126.9, None, None), (126.8, None, None), (116.6, None, None), (112.4, None, None), (56.7, None, None), (38.5, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201000246 | CN(Cc1ccc(Br)cc1)c1ccccc1 | 10 | 10 | [0.14510571 0.20742189 0.297674 0.29492189] | [0.14206539 0.32343751 0.85902577 0.46953128] | 1H NMR | 400 MHz | CDCl3 | 7.40 (d, 2H, J = 8.4 Hz), 7.19 (t, 2H, J = 8.0 Hz), 7.08 (d, 2H, J = 8.4 Hz), 6.72-6.69 (m, 3 H), 4.44 (s, 2H), 2.97 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.4, 7.4), ('t', ['8.0Hz'], '2H', 7.19, 7.19), ('d', ['8.4Hz'], '2H', 7.08, 7.08), ('m', [], '3H', 6.72, 6.69), ('s', [], '2H', 4.44, 4.44), ('s', [], '3H', 2.97, 2.97)] | 14 | 7 | 14 |
10.1002_adsc.201000246 | CN(Cc1ccc(Br)cc1)c1ccccc1 | 10 | 10 | [0.14510571 0.20742189 0.297674 0.29492189] | [0.14206539 0.32343751 0.85902577 0.46953128] | 13C NMR | 101 MHz | CDCl3 | 149.6, 138.2, 131.8, 129.4, 128.6, 120.7, 117.0, 112.6, 56.4, 38.7 | null | [(149.6, None, None), (138.2, None, None), (131.8, None, None), (129.4, None, None), (128.6, None, None), (120.7, None, None), (117.0, None, None), (112.6, None, None), (56.4, None, None), (38.7, None, None)] | 14 | 10 | 10 |
10.1002_adsc.201000246 | CN(Cc1ccc(C(F)(F)F)cc1)c1ccccc1 | 10 | 10 | [0.1453821 0.54453127 0.30347821 0.63359378] | [0.14427653 0.66171881 0.85847301 0.84062503] | 1H NMR | 400 MHz | CDCl3 | 7.57 (d, 2H, J = 10.8 Hz), 7.35 (d, 2H, J = 10.8 Hz), 7.22 (d, 2H, J = 9.6 Hz), 6.74 (t, 3H, J = 9.6 Hz), 4.58 (s, 2H), 3.04 (s, 3H) | null | [('d', ['10.8Hz'], '2H', 7.57, 7.57), ('d', ['10.8Hz'], '2H', 7.35, 7.35), ('d', ['9.6Hz'], '2H', 7.22, 7.22), ('t', ['9.6Hz'], '3H', 6.74, 6.74), ('s', [], '2H', 4.58, 4.58), ('s', [], '3H', 3.04, 3.04)] | 14 | 7 | 14 |
10.1002_adsc.201000246 | CN(Cc1ccc(C(F)(F)F)cc1)c1ccccc1 | 10 | 10 | [0.1453821 0.54453127 0.30347821 0.63359378] | [0.14427653 0.66171881 0.85847301 0.84062503] | 13C NMR | 101 MHz | CDCl3 | 149.6, 143.5, 129.4, 127.1, 127.0, 125.7, 125.6, 117.2, 112.6, 56.6, 38.8 | null | [(149.6, None, None), (143.5, None, None), (129.4, None, None), (127.1, None, None), (127.0, None, None), (125.7, None, None), (125.6, None, None), (117.2, None, None), (112.6, None, None), (56.6, None, None), (38.8, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201000246 | [N+](c1ccc(C(Nc2ccccc2)[H])cc1)(=O)[O-] | 11 | 11 | [0.14510571 0.08515626 0.30596575 0.17382814] | [0.14206539 0.20273438 0.85847301 0.3511719 ] | 1H NMR | 400 MHz | CDCl3 | 8.19 (d, 2H, J = 8.4 Hz), 7.54 (d, 2H, J = 8.4 Hz), 7.18 (t, 2H, J = 7.6, 8.0 Hz), 6.76 (t, 1H, J = 7.6 Hz), 6.59 (d, 2H, J = 8.0 Hz), 4.46 (s, 1H), 4.25 (brs, 1H) | null | [('d', ['8.4Hz'], '2H', 8.19, 8.19), ('d', ['8.4Hz'], '2H', 7.54, 7.54), ('t', ['7.6Hz', '8.0Hz'], '2H', 7.18, 7.18), ('t', ['7.6Hz'], '1H', 6.76, 6.76), ('d', ['8.0Hz'], '2H', 6.59, 6.59), ('s', [], '1H', 4.46, 4.46), ('brs', [], '1H', 4.25, 4.25)] | 12 | 7 | 11 |
10.1002_adsc.201000246 | [N+](c1ccc(C(Nc2ccccc2)[H])cc1)(=O)[O-] | 11 | 11 | [0.14510571 0.08515626 0.30596575 0.17382814] | [0.14206539 0.20273438 0.85847301 0.3511719 ] | 13C NMR | 101 MHz | CDCl3 | 147.6, 147.4, 147.3, 129.5, 127.8, 124.0, 118.3, 113.0, 47.4 | null | [(147.6, None, None), (147.4, None, None), (147.3, None, None), (129.5, None, None), (127.8, None, None), (124.0, None, None), (118.3, None, None), (113.0, None, None), (47.4, None, None)] | 13 | 9 | 9 |
10.1039_d3ob01170d | N#Cc1ccc(C(=O)CC(=O)c2ccccc2)cc1 | 5 | 5 | [0.40871644 0.08769531 0.58656333 0.14082032] | [0.13973684 0.16289064 0.85775221 0.40742188] | 1H NMR | 300 MHz | CDCl3 | 8.07 (d, J = 8.4 Hz, 2H), 8.00 (d, J = 7.2 Hz, 2H), 7.79 (d, J = 7.2 Hz, 2H), 7.66-7.56 (m, 2H), 7.56-7.46 (m, 2H), 6.86 (s, 1H) | null | [('d', ['8.4Hz'], '2H', 8.07, 8.07), ('d', ['7.2Hz'], '2H', 8.0, 8.0), ('d', ['7.2Hz'], '2H', 7.79, 7.79), ('m', [], '2H', 7.66, 7.56), ('m', [], '2H', 7.56, 7.46), ('s', [], '1H', 6.86, 6.86)] | 11 | 6 | 11 |
10.1039_d3ob01170d | N#Cc1ccc(C(=O)CC(=O)c2ccccc2)cc1 | 5 | 5 | [0.40871644 0.08769531 0.58656333 0.14082032] | [0.13973684 0.16289064 0.85775221 0.40742188] | 13C NMR | 75 MHz | CDCl3 | 187.5, 182.2, 139.3, 135.2, 133.1, 132.5, 128.8, 127.6, 127.4, 118.1, 115.5, 93.9 | null | [(187.5, None, None), (182.2, None, None), (139.3, None, None), (135.2, None, None), (133.1, None, None), (132.5, None, None), (128.8, None, None), (127.6, None, None), (127.4, None, None), (118.1, None, None), (115.5, None, None), (93.9, None, None)] | 16 | 12 | 12 |
10.1039_d3ob01170d | CC(C)=CCCBr | 7 | 7 | [0.55894735 0.22382813 0.6771437 0.25000002] | [0.13918451 0.29414063 0.85719987 0.66992195] | 1H NMR | 300 MHz | CDCl3 | 5.17-5.07 (m, 1H), 3.34 (t, J = 7.3 Hz, 2H), 2.56 (q, J = 7.3 Hz, 2H), 1.72 (s, 3H), 1.63 (s, 3H) | null | [('m', [], '1H', 5.17, 5.07), ('t', ['7.3Hz'], '2H', 3.34, 3.34), ('q', ['7.3Hz'], '2H', 2.56, 2.56), ('s', [], '3H', 1.72, 1.72), ('s', [], '3H', 1.63, 1.63)] | 11 | 4 | 11 |
10.1039_d3ob01170d | CC(C)=CCCBr | 7 | 7 | [0.55894735 0.22382813 0.6771437 0.25000002] | [0.13918451 0.29414063 0.85719987 0.66992195] | 13C NMR | 75 MHz | CDCl3 | 135.2, 121.1, 33.0, 32.0, 25.8, 18.1 | null | [(135.2, None, None), (121.1, None, None), (33.0, None, None), (32.0, None, None), (25.8, None, None), (18.1, None, None)] | 6 | 5 | 6 |
10.1039_d3ob01170d | O(C)c1ccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)cc1 | 8 | 8 | [0.40982107 0.74609382 0.58435402 0.82734379] | [0.13918451 0.84843753 0.85609524 0.89531253] | 1H NMR | 300 MHz | CDCl3 | 8.06-7.66 (m, 4H), 7.69-7.49 (m, 1H), 7.50-7.38 (m, 2H), 7.00-6.82 (m, 2H), 5.24-5.06 (m, 2H), 3.86 (s, 3H), 2.39-1.86 (m, 4H), 1.70 (d, J = 1.3 Hz, 3H), 1.50 (d, J = 1.3 Hz, 3H) | null | [('m', [], '4H', 8.06, 7.66), ('m', [], '1H', 7.69, 7.49), ('m', [], '2H', 7.5, 7.38), ('m', [], '2H', 7.0, 6.82), ('m', [], '2H', 5.24, 5.06), ('s', [], '3H', 3.86, 3.86), ('m', [], '4H', 2.39, 1.86), ('d', ['1.3Hz'], '3H', 1.7, 1.7), ('d', ['1.3Hz'], '3H', 1.5, 1.5)] | 24 | 11 | 24 |
10.1039_d3ob01170d | O(C)c1ccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)cc1 | 8 | 8 | [0.40982107 0.74609382 0.58435402 0.82734379] | [0.13918451 0.84843753 0.85609524 0.89531253] | 13C NMR | 75 MHz | CDCl3 | 196.3, 194.7, 163.7, 136.3, 133.6, 133.3, 130.9, 129.1, 128.8, 128.5, 123.3, 114.0, 56.2, 55.5, 29.5, 26.5, 25.7, 17.7 | null | [(196.3, None, None), (194.7, None, None), (163.7, None, None), (136.3, None, None), (133.6, None, None), (133.3, None, None), (130.9, None, None), (129.1, None, None), (128.8, None, None), (128.5, None, None), (123.3, None, None), (114.0, None, None), (56.2, None, None), (55.5, None, None), (29.5, None, None), (26.5, ... | 22 | 17 | 18 |
10.1039_d3ob01170d | CC(C)=CCCC(C(=O)c1ccccc1)C(=O)c1ccc2c(c1)OCO2 | 9 | 9 | [0.41423964 0.38183597 0.57938316 0.46328126] | [0.13918451 0.48437504 0.85719987 0.82343754] | 1H NMR | 300 MHz | CDCl3 | 7.99-7.90 (m, 2H), 7.59-7.51 (m, 2H), 7.47-7.40 (m, 3H), 6.82 (d, J = 8.2 Hz, 1H), 6.03 (s, 2H), 5.20-5.13 (m, 1H), 5.13-5.07 (m, 1H), 2.20-2.07 (m, 4H), 1.70 (d, J = 1.4 Hz, 3H), 1.51 (d, J = 1.4 Hz, 3H) | null | [('m', [], '2H', 7.99, 7.9), ('m', [], '2H', 7.59, 7.51), ('m', [], '3H', 7.47, 7.4), ('d', ['8.2Hz'], '1H', 6.82, 6.82), ('s', [], '2H', 6.03, 6.03), ('m', [], '1H', 5.2, 5.13), ('m', [], '1H', 5.13, 5.07), ('m', [], '4H', 2.2, 2.07), ('d', ['1.4Hz'], '3H', 1.7, 1.7), ('d', ['1.4Hz'], '3H', 1.51, 1.51)] | 22 | 12 | 22 |
10.1039_d3ob01170d | CC(C)=CCCC(C(=O)c1ccccc1)C(=O)c1ccc2c(c1)OCO2 | 9 | 9 | [0.41423964 0.38183597 0.57938316 0.46328126] | [0.13918451 0.48437504 0.85719987 0.82343754] | 13C NMR | 75 MHz | CDCl3 | 196.2, 194.3, 152.1, 148.4, 136.17, 133.7, 133.4, 130.9, 128.8, 128.5, 124.9, 123.2, 108.4, 108.0, 101.9, 56.2, 29.5, 26.5, 25.7, 17.7 | null | [(196.2, None, None), (194.3, None, None), (152.1, None, None), (148.4, None, None), (136.17, None, None), (133.7, None, None), (133.4, None, None), (130.9, None, None), (128.8, None, None), (128.5, None, None), (124.9, None, None), (123.2, None, None), (108.4, None, None), (108.0, None, None), (101.9, None, None), (56... | 22 | 19 | 20 |
10.1039_d3ob01170d | [N+](=O)([O-])c1ccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)cc1 | 10 | 10 | [0.40982107 0.58046876 0.58656333 0.66328129] | [0.13918451 0.68359382 0.85719987 0.89531253] | 1H NMR | 300 MHz | CDCl3 | 8.31-8.23 (m, 2H), 8.10-8.04 (m, 2H), 7.99-7.93 (m, 2H), 7.66-7.57 (m, 1H), 7.56-7.44 (m, 2H), 5.26-5.07 (m, 2H), 2.32-2.05 (m, 4H), 1.70 (d, J = 1.4 Hz, 3H), 1.50 (d, J = 1.4 Hz, 3H) | null | [('m', [], '2H', 8.31, 8.23), ('m', [], '2H', 8.1, 8.04), ('m', [], '2H', 7.99, 7.93), ('m', [], '1H', 7.66, 7.57), ('m', [], '2H', 7.56, 7.44), ('m', [], '2H', 5.26, 5.07), ('m', [], '4H', 2.32, 2.05), ('d', ['1.4Hz'], '3H', 1.7, 1.7), ('d', ['1.4Hz'], '3H', 1.5, 1.5)] | 21 | 10 | 21 |
10.1039_d3ob01170d | [N+](=O)([O-])c1ccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)cc1 | 10 | 10 | [0.40982107 0.58046876 0.58656333 0.66328129] | [0.13918451 0.68359382 0.85719987 0.89531253] | 13C NMR | 75 MHz | CDCl3 | 196.0, 194.7, 150.3, 140.8, 135.6, 134.1, 133.9, 129.4, 129.1, 128.6, 124.0, 122.9, 113.8, 94.3, 56.7, 29.2, 26.3, 25.7, 17.8 | null | [(196.0, None, None), (194.7, None, None), (150.3, None, None), (140.8, None, None), (135.6, None, None), (134.1, None, None), (133.9, None, None), (129.4, None, None), (129.1, None, None), (128.6, None, None), (124.0, None, None), (122.9, None, None), (113.8, None, None), (94.3, None, None), (56.7, None, None), (29.2,... | 21 | 16 | 19 |
10.1039_d3ob01170d | COC(=O)c1ccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)cc1 | 11 | 11 | [0.3965654 0.68046878 0.59705738 0.76015626] | [0.13918451 0.78203128 0.85609524 0.89609381] | 1H NMR | 300 MHz | CDCl3 | 8.12-8.06 (m, 2H), 8.00-7.93 (m, 4H), 7.62-7.54 (m, 1H), 7.49-7.43 (m, 2H), 5.26-5.10 (m, 2H), 3.93 (s, 3H), 2.28-2.05 (m, 4H), 1.70 (d, J = 1.4 Hz, 3H), 1.49 (d, J = 1.4 Hz, 3H) | null | [('m', [], '2H', 8.12, 8.06), ('m', [], '4H', 8.0, 7.93), ('m', [], '1H', 7.62, 7.54), ('m', [], '2H', 7.49, 7.43), ('m', [], '2H', 5.26, 5.1), ('s', [], '3H', 3.93, 3.93), ('m', [], '4H', 2.28, 2.05), ('d', ['1.4Hz'], '3H', 1.7, 1.7), ('d', ['1.4Hz'], '3H', 1.49, 1.49)] | 24 | 11 | 24 |
10.1039_d3ob01170d | COC(=O)c1ccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)cc1 | 11 | 11 | [0.3965654 0.68046878 0.59705738 0.76015626] | [0.13918451 0.78203128 0.85609524 0.89609381] | 13C NMR | 75 MHz | CDCl3 | 196.1, 195.7, 166.1, 139.5, 135.9, 133.9, 133.6, 130.0, 128.9, 128.6, 128.4, 123.0, 56.4, 52.5, 29.3, 26.4, 25.7, 17.8 | null | [(196.1, None, None), (195.7, None, None), (166.1, None, None), (139.5, None, None), (135.9, None, None), (133.9, None, None), (133.6, None, None), (130.0, None, None), (128.9, None, None), (128.6, None, None), (128.4, None, None), (123.0, None, None), (56.4, None, None), (52.5, None, None), (29.3, None, None), (26.4, ... | 23 | 18 | 18 |
10.1039_d3ob01170d | C(#N)c1ccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)cc1 | 12 | 12 | [0.41037338 0.29179689 0.58601099 0.37265627] | [0.13918451 0.40468751 0.85719987 0.71171878] | 1H NMR | 300 MHz | CDCl3 | 8.03-7.91 (m, 4H), 7.76-7.69 (m, 2H), 7.65-7.56 (m, 1H), 7.55-7.43 (m, 2H), 5.42-4.90 (m, 2H), 2.34-2.02 (m, 4H), 1.69 (s, 3H), 1.49 (s, 3H) | null | [('m', [], '4H', 8.03, 7.91), ('m', [], '2H', 7.76, 7.69), ('m', [], '1H', 7.65, 7.56), ('m', [], '2H', 7.55, 7.43), ('m', [], '2H', 5.42, 4.9), ('m', [], '4H', 2.34, 2.02), ('s', [], '3H', 1.69, 1.69), ('s', [], '3H', 1.49, 1.49)] | 21 | 10 | 21 |
10.1039_d3ob01170d | C(#N)c1ccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)cc1 | 12 | 12 | [0.41037338 0.29179689 0.58601099 0.37265627] | [0.13918451 0.40468751 0.85719987 0.71171878] | 13C NMR | 75 MHz | CDCl3 | 195.9, 194.9, 139.3, 135.6, 134.1, 133.9, 132.6, 132.5, 132.5, 129.0, 128.8, 128.8, 128.7, 128.6, 122.9, 117.7, 116.6, 56.5, 29.2, 26.4, 25.7, 17.7 | null | [(195.9, None, None), (194.9, None, None), (139.3, None, None), (135.6, None, None), (134.1, None, None), (133.9, None, None), (132.6, None, None), (132.5, None, None), (132.5, None, None), (129.0, None, None), (128.8, None, None), (128.8, None, None), (128.7, None, None), (128.6, None, None), (122.9, None, None), (117... | 22 | 17 | 22 |
10.1039_d3ob01170d | O(C)c1cccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)c1 | 12 | 12 | [0.42970459 0.73828132 0.56391821 0.81796881] | [0.13973684 0.84218751 0.85609524 0.88906251] | 1H NMR | 300 MHz | CDCl3 | 7.98-7.92 (m, 2H), 7.59-7.48 (m, 3H), 7.48-7.40 (m, 2H), 7.34 (t, J = 8.0 Hz, 1H), 7.09 (ddd, J = 8.0, 2.7, 1.0 Hz, 1H), 5.25-5.13 (m, 2H), 3.79 (s, 3H), 2.20-2.10 (m, 4H), 1.70 (d, J = 1.3 Hz, 3H), 1.50 (d, J = 1.3 Hz, 3H) | null | [('m', [], '2H', 7.98, 7.92), ('m', [], '3H', 7.59, 7.48), ('m', [], '2H', 7.48, 7.4), ('t', ['8.0Hz'], '1H', 7.34, 7.34), ('ddd', ['8.0Hz', '2.7Hz', '1.0Hz'], '1H', 7.09, 7.09), ('m', [], '2H', 5.25, 5.13), ('s', [], '3H', 3.79, 3.79), ('m', [], '4H', 2.2, 2.1), ('d', ['1.3Hz'], '3H', 1.7, 1.7), ('d', ['1.3Hz'], '3H',... | 24 | 13 | 24 |
10.1039_d3ob01170d | O(C)c1cccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)c1 | 12 | 12 | [0.42970459 0.73828132 0.56391821 0.81796881] | [0.13973684 0.84218751 0.85609524 0.88906251] | 13C NMR | 75 MHz | CDCl3 | 196.2, 196.0, 160.0, 137.5, 136.2, 133.7, 133.4, 129.8, 128.8, 128.5, 123.2, 121.0, 120.1, 112.7, 56.1, 55.4, 29.4, 26.5, 25.7, 17.8 | null | [(196.2, None, None), (196.0, None, None), (160.0, None, None), (137.5, None, None), (136.2, None, None), (133.7, None, None), (133.4, None, None), (129.8, None, None), (128.8, None, None), (128.5, None, None), (123.2, None, None), (121.0, None, None), (120.1, None, None), (112.7, None, None), (56.1, None, None), (55.4... | 22 | 19 | 20 |
10.1039_d3ob01170d | [N+](=O)([O-])c1cccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)c1 | 13 | 13 | [0.42970459 0.3855469 0.56447055 0.46679691] | [0.13918451 0.48750004 0.85719987 0.82812507] | 1H NMR | 300 MHz | CDCl3 | 8.77 (t, J = 2.1 Hz, 1H), 8.40 (ddd, J = 8.2, 2.1, 1.1 Hz, 1H), 8.25 (ddd, J = 7.8, 1.7, 1.1 Hz, 1H), 8.00-7.92 (m, 2H), 7.70-7.56 (m, 2H), 7.54-7.44 (m, 2H), 5.28-5.13 (m, 2H), 2.29-2.08 (m, 4H), 1.72 (d, J = 1.4 Hz, 3H), 1.50 (d, J = 1.4 Hz, 3H) | null | [('t', ['2.1Hz'], '1H', 8.77, 8.77), ('ddd', ['8.2Hz', '2.1Hz', '1.1Hz'], '1H', 8.4, 8.4), ('ddd', ['7.8Hz', '1.7Hz', '1.1Hz'], '1H', 8.25, 8.25), ('m', [], '2H', 8.0, 7.92), ('m', [], '2H', 7.7, 7.56), ('m', [], '2H', 7.54, 7.44), ('m', [], '2H', 5.28, 5.13), ('m', [], '4H', 2.29, 2.08), ('d', ['1.4Hz'], '3H', 1.72, 1... | 21 | 12 | 21 |
10.1039_d3ob01170d | [N+](=O)([O-])c1cccc(C(=O)C(CCC=C(C)C)C(=O)c2ccccc2)c1 | 13 | 13 | [0.42970459 0.3855469 0.56447055 0.46679691] | [0.13918451 0.48750004 0.85719987 0.82812507] | 13C NMR | 75 MHz | CDCl3 | 195.9, 194.1, 148.5, 137.5, 135.7, 134.3, 134.0, 133.9, 130.1, 129.1, 128.6, 127.6, 123.3, 122.8, 56.3, 29.3, 26.3, 25.7, 17.8 | null | [(195.9, None, None), (194.1, None, None), (148.5, None, None), (137.5, None, None), (135.7, None, None), (134.3, None, None), (134.0, None, None), (133.9, None, None), (130.1, None, None), (129.1, None, None), (128.6, None, None), (127.6, None, None), (123.3, None, None), (122.8, None, None), (56.3, None, None), (29.3... | 21 | 18 | 19 |
10.1039_d3ob01170d | O(C)c1ccccc1C(=O)C(CCC=C(C)C)C(=O)c1ccccc1 | 13 | 14 | [0.42473371 0.85234378 0.57109837 0.93359382] | [0.1386322 0.11054688 0.85719987 0.48671876] | 1H NMR | 300 MHz | CDCl3 | 8.02-7.97 (m, 2H), 7.85 (dd, J = 7.9, 1.8 Hz, 1H), 7.60-7.53 (m, 1H), 7.51-7.41 (m, 3H), 7.01 (ddd, J = 7.9, 7.3, 1.0 Hz, 1H), 6.87 (dd, J = 7.9, 1.0 Hz, 1H), 5.35 (dd, J = 7.9, 4.6 Hz, 1H), 5.18-5.10 (m, 1H), 3.50 (s, 3H), 2.28-2.16 (m, 1H), 2.11 (q, J = 7.1 Hz, 2H), 1.94-1.83 (m, 1H), 1.68 (d, J = 1.4 Hz, 3H), 1.50 (... | null | [('m', [], '2H', 8.02, 7.97), ('dd', ['7.9Hz', '1.8Hz'], '1H', 7.85, 7.85), ('m', [], '1H', 7.6, 7.53), ('m', [], '3H', 7.51, 7.41), ('ddd', ['7.9Hz', '7.3Hz', '1.0Hz'], '1H', 7.01, 7.01), ('dd', ['7.9Hz', '1.0Hz'], '1H', 6.87, 6.87), ('dd', ['7.9Hz', '4.6Hz'], '1H', 5.35, 5.35), ('m', [], '1H', 5.18, 5.1), ('s', [], '... | 24 | 13 | 24 |
10.1039_d3ob01170d | O(C)c1ccccc1C(=O)C(CCC=C(C)C)C(=O)c1ccccc1 | 13 | 14 | [0.42473371 0.85234378 0.57109837 0.93359382] | [0.1386322 0.11054688 0.85719987 0.48671876] | 13C NMR | 75 MHz | CDCl3 | 196.9, 196.7, 158.3, 136.4, 134.0, 133.1, 132.9, 131.3, 128.6, 128.5, 126.9, 123.6, 121.0, 111.4, 59.6, 54.9, 28.9, 26.7, 25.7, 17.7 | null | [(196.9, None, None), (196.7, None, None), (158.3, None, None), (136.4, None, None), (134.0, None, None), (133.1, None, None), (132.9, None, None), (131.3, None, None), (128.6, None, None), (128.5, None, None), (126.9, None, None), (123.6, None, None), (121.0, None, None), (111.4, None, None), (59.6, None, None), (54.9... | 22 | 19 | 20 |
10.1039_d3ob01170d | CC(=O)C(CCC=C(C)C)C(=O)c1ccccc1 | 14 | 14 | [0.44075095 0.50546877 0.55784273 0.58671878] | [0.1386322 0.60703127 0.85664758 0.88359378] | 1H NMR | 300 MHz | CDCl3 | 8.07-7.88 (m, 2H), 7.67-7.52 (m, 1H), 7.52-7.44 (m, 2H), 5.16-4.93 (m, 1H), 4.45 (t, J = 6.6 Hz, 1H), 2.14 (s, 3H), 2.13-1.81 (m, 4H), 1.65 (d, J = 1.4 Hz, 3H), 1.49 (d, J = 1.4 Hz, 3H) | null | [('m', [], '2H', 8.07, 7.88), ('m', [], '1H', 7.67, 7.52), ('m', [], '2H', 7.52, 7.44), ('m', [], '1H', 5.16, 4.93), ('t', ['6.6Hz'], '1H', 4.45, 4.45), ('s', [], '3H', 2.14, 2.14), ('m', [], '4H', 2.13, 1.81), ('d', ['1.4Hz'], '3H', 1.65, 1.65), ('d', ['1.4Hz'], '3H', 1.49, 1.49)] | 20 | 9 | 20 |
10.1039_d3ob01170d | CC(=O)C(CCC=C(C)C)C(=O)c1ccccc1 | 14 | 14 | [0.44075095 0.50546877 0.55784273 0.58671878] | [0.1386322 0.60703127 0.85664758 0.88359378] | 13C NMR | 75 MHz | CDCl3 | 204.5, 196.6, 136.5, 133.6, 133.4, 128.8, 128.7, 122.9, 62.70 29.2, 27.9, 26.0, 25.7, 17.6 | null | [(204.5, None, None), (62.7, None, None), (196.6, None, None), (136.5, None, None), (133.6, None, None), (133.4, None, None), (128.8, None, None), (128.7, None, None), (122.9, None, None), (29.2, None, None), (27.9, None, None), (26.0, None, None), (25.7, None, None), (17.6, None, None)] | 16 | 13 | 14 |
10.1039_d3ob01170d | CC(C)=CCC(CC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC | 16 | 16 | [0.41700123 0.34726565 0.57938316 0.4214844 ] | [0.13918451 0.44218753 0.85719987 0.75156256] | 1H NMR | 300 MHz | CDCl3 | 8.03-7.88 (m, 2H), 7.64-7.51 (m, 1H), 7.51-7.36 (m, 2H), 4.96 (t, J = 6.7 Hz, 1H), 4.21 (q, J = 7.1 Hz, 4H), 3.65 (s, 2H), 2.84 (d, J = 7.8 Hz, 2H), 1.62 (d, J = 1.5 Hz, 3H), 1.42 (d, J = 1.5 Hz, 3H), 1.24 (td, J = 7.1, 1.2 Hz, 6H) | null | [('m', [], '2H', 8.03, 7.88), ('m', [], '1H', 7.64, 7.51), ('m', [], '2H', 7.51, 7.36), ('t', ['6.7Hz'], '1H', 4.96, 4.96), ('q', ['7.1Hz'], '4H', 4.21, 4.21), ('s', [], '2H', 3.65, 3.65), ('d', ['7.8Hz'], '2H', 2.84, 2.84), ('d', ['1.5Hz'], '3H', 1.62, 1.62), ('d', ['1.5Hz'], '3H', 1.42, 1.42), ('td', ['7.1Hz', '1.2Hz... | 26 | 9 | 26 |
10.1039_d3ob01170d | CC(C)=CCC(CC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC | 16 | 16 | [0.41700123 0.34726565 0.57938316 0.4214844 ] | [0.13918451 0.44218753 0.85719987 0.75156256] | 13C NMR | 75 MHz | CDCl3 | 197.0, 170.8, 136.7, 136.3, 133.2, 128.6, 128.0, 118.2, 61.5, 55.5, 40.9, 31.6, 25.9, 17.7, 14.0 | null | [(197.0, None, None), (170.8, None, None), (136.7, None, None), (136.3, None, None), (133.2, None, None), (128.6, None, None), (128.0, None, None), (118.2, None, None), (61.5, None, None), (55.5, None, None), (40.9, None, None), (31.6, None, None), (25.9, None, None), (17.7, None, None), (14.0, None, None)] | 20 | 14 | 15 |
10.1039_d3ob01170d | CCOC(=O)C(CC=C(C)C)(CC(=O)c1ccc(OC)cc1)C(=O)OCC | 16 | 17 | [0.3965654 0.77734382 0.6009236 0.85703131] | [0.1386322 0.08710938 0.85719987 0.39648441] | 1H NMR | 300 MHz | CDCl3 | 7.95 (d, J = 8.9 Hz, 2H), 6.93 (d, J = 8.9 Hz, 2H), 4.96 (t, J = 7.8 Hz, 1H), 4.21 (q, J = 7.1 Hz, 4H), 3.87 (s, 3H), 3.60 (s, 2H), 2.84 (d, J = 7.8 Hz, 2H), 1.62 (d, J = 1.5 Hz, 3H), 1.42 (d, J = 1.5 Hz, 3H), 1.24 (t, J = 7.1 Hz, 6H) | null | [('d', ['8.9Hz'], '2H', 7.95, 7.95), ('d', ['8.9Hz'], '2H', 6.93, 6.93), ('t', ['7.8Hz'], '1H', 4.96, 4.96), ('q', ['7.1Hz'], '4H', 4.21, 4.21), ('s', [], '3H', 3.87, 3.87), ('s', [], '2H', 3.6, 3.6), ('d', ['7.8Hz'], '2H', 2.84, 2.84), ('d', ['1.5Hz'], '3H', 1.62, 1.62), ('d', ['1.5Hz'], '3H', 1.42, 1.42), ('t', ['7.1... | 28 | 9 | 28 |
10.1039_d3ob01170d | CCOC(=O)C(CC=C(C)C)(CC(=O)c1ccc(OC)cc1)C(=O)OCC | 16 | 17 | [0.3965654 0.77734382 0.6009236 0.85703131] | [0.1386322 0.08710938 0.85719987 0.39648441] | 13C NMR | 75 MHz | CDCl3 | 195.5, 170.8, 163.5, 136.2, 130.3, 129.8, 118.2, 113.7, 61.4, 55.5, 40.4, 31.5, 25.9, 17.8, 14.0 | null | [(195.5, None, None), (170.8, None, None), (163.5, None, None), (136.2, None, None), (130.3, None, None), (129.8, None, None), (118.2, None, None), (113.7, None, None), (61.4, None, None), (55.5, None, None), (40.4, None, None), (31.5, None, None), (25.9, None, None), (17.8, None, None), (14.0, None, None)] | 21 | 15 | 15 |
10.1039_d3ob01170d | C(CC=C(C)C)(CC(=O)c1ccc2ccccc2c1)(C(=O)OCC)C(=O)OCC | 17 | 17 | [0.39601308 0.42187504 0.60037132 0.50078128] | [0.13918451 0.53906254 0.85719987 0.87968753] | 1H NMR | 300 MHz | CDCl3 | 8.56-8.41 (m, 1H), 8.06-7.94 (m, 2H), 7.94-7.81 (m, 2H), 7.65-7.50 (m, 2H), 5.00 (t, J = 7.8 Hz, 1H), 4.24 (q, J = 7.1 Hz, 4H), 3.80 (s, 2H), 2.90 (d, J = 7.8 Hz, 2H), 1.62 (d, J = 1.4 Hz, 3H), 1.42 (d, J = 1.4 Hz, 3H), 1.26 (t, J = 7.1 Hz, 6H) | null | [('m', [], '1H', 8.56, 8.41), ('m', [], '2H', 8.06, 7.94), ('m', [], '2H', 7.94, 7.81), ('m', [], '2H', 7.65, 7.5), ('t', ['7.8Hz'], '1H', 5.0, 5.0), ('q', ['7.1Hz'], '4H', 4.24, 4.24), ('s', [], '2H', 3.8, 3.8), ('d', ['7.8Hz'], '2H', 2.9, 2.9), ('d', ['1.4Hz'], '3H', 1.62, 1.62), ('d', ['1.4Hz'], '3H', 1.42, 1.42), (... | 28 | 13 | 28 |
10.1039_d3ob01170d | C(CC=C(C)C)(CC(=O)c1ccc2ccccc2c1)(C(=O)OCC)C(=O)OCC | 17 | 17 | [0.39601308 0.42187504 0.60037132 0.50078128] | [0.13918451 0.53906254 0.85719987 0.87968753] | 13C NMR | 75 MHz | CDCl3 | 196.9, 170.8, 136.4, 135.6, 134.1, 132.5, 129.8, 129.6, 128.5, 128.4, 127.8, 126.8, 123.7, 118.2, 61.6, 55.5, 40.9, 31.5, 25.9, 17.8, 14.0 | null | [(196.9, None, None), (170.8, None, None), (136.4, None, None), (135.6, None, None), (134.1, None, None), (132.5, None, None), (129.8, None, None), (129.6, None, None), (128.5, None, None), (128.4, None, None), (127.8, None, None), (126.8, None, None), (123.7, None, None), (118.2, None, None), (61.6, None, None), (55.5... | 24 | 20 | 21 |
10.1039_d3ob01170d | [N+](=O)([O-])c1ccc(C(=O)CC(CC=C(C)C)(C(=O)OCC)C(=O)OCC)cc1 | 18 | 18 | [0.39877468 0.08447267 0.59760972 0.16513672] | [0.1386322 0.19335939 0.85664758 0.50117192] | 1H NMR | 300 MHz | CDCl3 | 8.31 (d, J = 8.9 Hz, 2H), 8.11 (d, J = 8.9 Hz, 2H), 4.96 (t, J = 7.8 Hz, 1H), 4.22 (q, J = 7.1 Hz, 4H), 3.65 (s, 2H), 2.85 (d, J = 7.8 Hz, 2H), 1.63 (d, J = 1.5 Hz, 3H), 1.44 (d, J = 1.5 Hz, 3H), 1.37-1.11 (m, 6H) | null | [('d', ['8.9Hz'], '2H', 8.31, 8.31), ('d', ['8.9Hz'], '2H', 8.11, 8.11), ('t', ['7.8Hz'], '1H', 4.96, 4.96), ('q', ['7.1Hz'], '4H', 4.22, 4.22), ('s', [], '2H', 3.65, 3.65), ('d', ['7.8Hz'], '2H', 2.85, 2.85), ('d', ['1.5Hz'], '3H', 1.63, 1.63), ('d', ['1.5Hz'], '3H', 1.44, 1.44), ('m', [], '6H', 1.37, 1.11)] | 25 | 8 | 25 |
10.1039_d3ob01170d | [N+](=O)([O-])c1ccc(C(=O)CC(CC=C(C)C)(C(=O)OCC)C(=O)OCC)cc1 | 18 | 18 | [0.39877468 0.08447267 0.59760972 0.16513672] | [0.1386322 0.19335939 0.85664758 0.50117192] | 13C NMR | 75 MHz | CDCl3 | 196.5, 171.2, 151.2, 141.9, 137.4, 129.8, 124.6, 118.7, 62.5, 56.4, 42.2, 32.5, 26.7, 18.6, 14.8 | null | [(196.5, None, None), (171.2, None, None), (151.2, None, None), (141.9, None, None), (137.4, None, None), (129.8, None, None), (124.6, None, None), (118.7, None, None), (62.5, None, None), (56.4, None, None), (42.2, None, None), (32.5, None, None), (26.7, None, None), (18.6, None, None), (14.8, None, None)] | 20 | 14 | 15 |
10.1039_d3ob01170d | CC(C)=CCC(CC(=O)c1ccc(Br)cc1)(C(=O)OCC)C(=O)OCC | 18 | 18 | [0.40761179 0.52734379 0.58932493 0.60703127] | [0.13918451 0.63515626 0.85719987 0.87890632] | 1H NMR | 300 MHz | CDCl3 | 7.82 (d, J = 8.6 Hz, 2H), 7.60 (d, J = 8.6 Hz, 2H), 4.94 (t, J = 6.4 Hz, 1H), 4.21 (q, J = 7.1 Hz, 4H), 3.59 (s, 2H), 2.83 (d, J = 7.8 Hz, 2H), 1.63 (d, J = 1.4 Hz, 3H), 1.43 (d, J = 1.4 Hz, 3H), 1.24 (t, J = 7.1 Hz, 6H) | null | [('d', ['8.6Hz'], '2H', 7.82, 7.82), ('d', ['8.6Hz'], '2H', 7.6, 7.6), ('t', ['6.4Hz'], '1H', 4.94, 4.94), ('q', ['7.1Hz'], '4H', 4.21, 4.21), ('s', [], '2H', 3.59, 3.59), ('d', ['7.8Hz'], '2H', 2.83, 2.83), ('d', ['1.4Hz'], '3H', 1.63, 1.63), ('d', ['1.4Hz'], '3H', 1.43, 1.43), ('t', ['7.1Hz'], '6H', 1.24, 1.24)] | 25 | 8 | 25 |
10.1039_d3ob01170d | C(=O)(OCC)C(CC(=O)c1ccccc1)C(=O)OCC | 19 | 19 | [0.41921052 0.18496095 0.57717391 0.23964845] | [0.14139379 0.25937502 0.85719987 0.37343751] | 1H NMR | 300 MHz | CDCl3 | 8.05-7.93 (m, 2H), 7.66-7.54 (m, 1H), 7.50-7.39 (m, 2H), 4.33-4.15 (m, 4H), 4.06 (t, J = 7.1 Hz, 1H), 3.62 (d, J = 7.1 Hz, 2H), 1.28 (t, J = 7.1 Hz, 6H) | null | [('m', [], '2H', 8.05, 7.93), ('m', [], '1H', 7.66, 7.54), ('m', [], '2H', 7.5, 7.39), ('m', [], '4H', 4.33, 4.15), ('t', ['7.1Hz'], '1H', 4.06, 4.06), ('d', ['7.1Hz'], '2H', 3.62, 3.62), ('t', ['7.1Hz'], '6H', 1.28, 1.28)] | 18 | 7 | 18 |
10.1039_d3ob01170d | C(=O)(OCC)C(CC(=O)c1ccccc1)C(=O)OCC | 19 | 19 | [0.41921052 0.18496095 0.57717391 0.23964845] | [0.14139379 0.25937502 0.85719987 0.37343751] | 13C NMR | 75 MHz | CDCl3 | 196.5, 169.0, 136.1, 133.5, 128.6, 128.1, 61.7, 47.2, 37.7, 14.0 | null | [(196.5, None, None), (169.0, None, None), (136.1, None, None), (133.5, None, None), (128.6, None, None), (128.1, None, None), (61.7, None, None), (47.2, None, None), (37.7, None, None), (14.0, None, None)] | 15 | 10 | 10 |
10.1039_d3ob01170d | C(=O)(OCC)C1(C(=O)OCC)CCC(c2ccccc2)(c2ccc(OC)cc2)C1 | 20 | 20 | [0.42307674 0.31484376 0.572203 0.41406254] | [0.13918451 0.45468752 0.85719987 0.76562507] | 1H NMR | 300 MHz | CDCl3 | 7.31-7.15 (m, 6H), 7.15-7.07 (m, 1H), 6.81-6.73 (m, 2H), 4.08 (q, J = 7.1 Hz, 4H), 3.74 (s, 3H), 3.23-3.04 (m, 2H), 2.47 (t, J = 6.8 Hz, 2H), 2.32 (t, J = 6.8 Hz, 2H), 1.18 (td, J = 7.1, 1.3 Hz, 6H) | null | [('m', [], '6H', 7.31, 7.15), ('m', [], '1H', 7.15, 7.07), ('m', [], '2H', 6.81, 6.73), ('q', ['7.1Hz'], '4H', 4.08, 4.08), ('s', [], '3H', 3.74, 3.74), ('m', [], '2H', 3.23, 3.04), ('t', ['6.8Hz'], '2H', 2.47, 2.47), ('t', ['6.8Hz'], '2H', 2.32, 2.32), ('td', ['7.1Hz', '1.3Hz'], '6H', 1.18, 1.18)] | 28 | 11 | 28 |
10.1039_d3ob01170d | C(=O)(OCC)C1(C(=O)OCC)CCC(c2ccccc2)(c2ccc(OC)cc2)C1 | 20 | 20 | [0.42307674 0.31484376 0.572203 0.41406254] | [0.13918451 0.45468752 0.85719987 0.76562507] | 13C NMR | 75 MHz | CDCl3 | 172.6, 172.5, 157.8, 147.9, 139.5, 128.4, 128.1, 126.9, 126.0, 113.7, 61.7, 59.6, 55.4, 55.3, 45.6, 38.5, 32.8, 14.2 | null | [(172.6, None, None), (172.5, None, None), (157.8, None, None), (147.9, None, None), (139.5, None, None), (128.4, None, None), (128.1, None, None), (126.9, None, None), (126.0, None, None), (113.7, None, None), (61.7, None, None), (59.6, None, None), (55.4, None, None), (55.3, None, None), (45.6, None, None), (38.5, No... | 24 | 17 | 18 |
10.1039_d3ob01170d | C(=O)(OCC)C1(C(=O)OCC)CCC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1 | 21 | 21 | [0.42307674 0.08671875 0.57109837 0.20527344] | [0.1386322 0.24531251 0.85719987 0.52070317] | 1H NMR | 300 MHz | CDCl3 | 7.20-7.08 (m, 4H), 6.79-6.69 (m, 4H), 4.08 (q, J = 7.1 Hz, 4H), 3.75 (s, 6H), 3.10 (s, 2H), 2.44 (t, J = 6.7 Hz, 2H), 2.31 (t, J = 6.7 Hz, 2H), 1.19 (t, J = 7.1 Hz, 6H) | null | [('m', [], '4H', 7.2, 7.08), ('m', [], '4H', 6.79, 6.69), ('q', ['7.1Hz'], '4H', 4.08, 4.08), ('s', [], '6H', 3.75, 3.75), ('s', [], '2H', 3.1, 3.1), ('t', ['6.7Hz'], '2H', 2.44, 2.44), ('t', ['6.7Hz'], '2H', 2.31, 2.31), ('t', ['7.1Hz'], '6H', 1.19, 1.19)] | 30 | 8 | 30 |
10.1039_d3ob01170d | C(=O)(OCC)C1(C(=O)OCC)CCC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1 | 21 | 21 | [0.42307674 0.08671875 0.57109837 0.20527344] | [0.1386322 0.24531251 0.85719987 0.52070317] | 13C NMR | 75 MHz | CDCl3 | 172.3, 157.5, 139.7, 127.8, 113.5, 61.5, 59.5, 55.2, 54.5, 45.6, 38.5, 32.6, 13.9 | null | [(172.3, None, None), (157.5, None, None), (139.7, None, None), (127.8, None, None), (113.5, None, None), (61.5, None, None), (59.5, None, None), (55.2, None, None), (54.5, None, None), (45.6, None, None), (38.5, None, None), (32.6, None, None), (13.9, None, None)] | 25 | 13 | 13 |
10.1039_d3ob01170d | c1(OC)ccc(C2(c3ccc4ccccc4c3)CCC(C(=O)OCC)(C(=O)OCC)C2)cc1 | 21 | 21 | [0.42307674 0.53828129 0.57165071 0.66718754] | [0.13973684 0.70156251 0.85664758 0.91250001] | 1H NMR | 300 MHz | CDCl3 | 7.84-7.63 (m, 5H), 7.51-7.36 (m, 2H), 7.23 (d, J = 8.8 Hz, 2H), 6.77 (d, J = 8.8 Hz, 2H), 4.17-3.98 (m, 4H), 3.74 (s, 3H), 3.33-3.11 (m, 2H), 2.65-2.51 (m, 2H), 2.41-2.30 (m, 2H), 1.25-1.08 (m, 6H) | null | [('m', [], '5H', 7.84, 7.63), ('m', [], '2H', 7.51, 7.36), ('d', ['8.8Hz'], '2H', 7.23, 7.23), ('d', ['8.8Hz'], '2H', 6.77, 6.77), ('m', [], '4H', 4.17, 3.98), ('s', [], '3H', 3.74, 3.74), ('m', [], '2H', 3.33, 3.11), ('m', [], '2H', 2.65, 2.51), ('m', [], '2H', 2.41, 2.3), ('m', [], '6H', 1.25, 1.08)] | 30 | 15 | 30 |
10.1002_adsc.201800341 | C#Cc1cc(F)ccc1N | 2 | 2 | [0.15105939 0.49765627 0.26842729 0.55234377] | [0.14857395 0.55937503 0.84836274 0.62421879] | 1H NMR | 500 MHz | CDCl3 | 7.20-7.17 (m, 1H), 6.30-6.27 (m, 2H), 4.28 (s, 2H), 3.27 (s, 1H) | null | [('m', [], '1H', 7.2, 7.17), ('m', [], '2H', 6.3, 6.27), ('s', [], '2H', 4.28, 4.28), ('s', [], '1H', 3.27, 3.27)] | 6 | 5 | 6 |
10.1002_adsc.201800341 | C#Cc1cc(C(F)(F)F)ccc1N | 2 | 2 | [0.15078323 0.80390629 0.28720615 0.85859379] | [0.14802163 0.86562501 0.84615348 0.90625007] | 1H NMR | 500 MHz | CDCl3 | 7.58 (d, 1H, J = 1.0 Hz), 7.36 (dd, 1H, J = 8.5 Hz,2.0 Hz), 6.72 (d, 1H, J = 8.5 Hz), 4.56 (s, 2H), 3.43 (s, 1H) | null | [('d', ['1.0Hz'], '1H', 7.58, 7.58), ('dd', ['8.5Hz', '2.0Hz'], '1H', 7.36, 7.36), ('d', ['8.5Hz'], '1H', 6.72, 6.72), ('s', [], '2H', 4.56, 4.56), ('s', [], '1H', 3.43, 3.43)] | 6 | 5 | 6 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(C#Cc2cccc(OC)c2)C)cc1 | 3 | 3 | [0.1502309 0.28828126 0.34326659 0.34296876] | [0.14857395 0.37968753 0.70807361 0.39453129] | 1H NMR | 500 MHz | CDCl3 | 7.86 (d, 2H, J = 8.0 Hz), 7.39 (d, 2H, J = 8.0 Hz), 7.22 (t, 1H, J = 8.0 Hz), 6.98 (d, 1H, J = 7.5 Hz), 6.91 (s, 1H), 6.87-6.85 (m, 1H), 3.80 (s, 3H), 3.17 (s, 3H), 2.47 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.86, 7.86), ('d', ['8.0Hz'], '2H', 7.39, 7.39), ('t', ['8.0Hz'], '1H', 7.22, 7.22), ('d', ['7.5Hz'], '1H', 6.98, 6.98), ('s', [], '1H', 6.91, 6.91), ('m', [], '1H', 6.87, 6.85), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 3.17, 3.17), ('s', [], '3H', 2.47, 2.47)] | 17 | 9 | 17 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(C)C#Cc2cc(Cl)ccc2)cc1 | 4 | 4 | [0.1502309 0.39453129 0.31620293 0.44843751] | [0.14871203 0.47734378 0.68984706 0.49140629] | 1H NMR | 500 MHz | CDCl3 | 7.85 (d, 2H, J = 8.0 Hz), 7.40 (d, 2H, J = 8.0 Hz), 7.34 (s, 1H), 7.26-7.21 (m, 3H), 3.17 (s, 3H), 2.47 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.85, 7.85), ('d', ['8.0Hz'], '2H', 7.4, 7.4), ('s', [], '1H', 7.34, 7.34), ('m', [], '3H', 7.26, 7.21), ('s', [], '3H', 3.17, 3.17), ('s', [], '3H', 2.47, 2.47)] | 14 | 8 | 14 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C#Cc2ccccc2)cc1 | 4 | 4 | [0.1502309 0.83515629 0.30764197 0.86953126] | [0.1502309 0.88750003 0.65284167 0.90312503] | 1H NMR | 500 MHz | CDCl3 | 7.71 (d, 2H, J = 8.5 Hz), 7.26-7.21 (m, 7H), 7.15-7.14 (m, 5H), 4.49 (s, 2H), 2.34 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.71, 7.71), ('m', [], '7H', 7.26, 7.21), ('m', [], '5H', 7.15, 7.14), ('s', [], '2H', 4.49, 4.49), ('s', [], '3H', 2.34, 2.34)] | 19 | 10 | 19 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(C#Cc2ccccc2)C2CCCC2)cc1 | 5 | 5 | [0.1502309 0.81562504 0.32807778 0.87187503] | [0.15464947 0.88750003 0.68487621 0.90312503] | 1H NMR | 500 MHz | CDCl3 | 7.85 (d, 2H, J = 8.5 Hz), 7.38-7.36 (m, 2H), 7.34 (d, 2H, J = 8.0 Hz), 7.31-7.27 (m, 3H), 4.40-4.34 (m, 1H), 2.45 (s, 3H), 1.83-1.78 (m, 2H), 1.71-1.62 (m, 4H), 1.53-1.48 (m, 2H) | null | [('d', ['8.5Hz'], '2H', 7.85, 7.85), ('m', [], '2H', 7.38, 7.36), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('m', [], '3H', 7.31, 7.27), ('m', [], '1H', 4.4, 4.34), ('s', [], '3H', 2.45, 2.45), ('m', [], '2H', 1.83, 1.78), ('m', [], '4H', 1.71, 1.62), ('m', [], '2H', 1.53, 1.48)] | 21 | 9 | 21 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(C#Cc2ccc(C)o2)C)cc1 | 6 | 6 | [0.1502309 0.81093751 0.31592676 0.85781251] | [0.14802163 0.86953126 0.71746303 0.88515626] | 1H NMR | 500 MHz | CDCl3 | 7.81(d, 2H, J = 8.0 Hz), 7.37 (d, 2H, J = 8.0 Hz), 6.50 (d, 1H, J = 3.0 Hz), 5.98(d, 1H, J = 4.0 Hz),3.14 (s, 3H), 2.46 (s, 3H), 2.28 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.81, 7.81), ('d', ['8.0Hz'], '2H', 7.37, 7.37), ('d', ['3.0Hz'], '1H', 6.5, 6.5), ('d', ['4.0Hz'], '1H', 5.98, 5.98), ('s', [], '3H', 3.14, 3.14), ('s', [], '3H', 2.46, 2.46), ('s', [], '3H', 2.28, 2.28)] | 15 | 7 | 15 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2nc3c(c(C)c2-c2ccccc2)cccc3)C)cc1 | 7 | 7 | [0.14967859 0.41953127 0.30267108 0.50468753] | [0.15078323 0.51328127 0.75225917 0.52890627] | 1H NMR | 500 MHz | CDCl3 | 8.05 (d, 1H, J = 8.5 Hz), 7.90 (d, 1H, J = 8.5 Hz), 7.79 (d, 2H, J = 8.5 Hz), 7.72-7.69 (m, 1H), 7.62-7.59 (m, 1H), 7.53-7.50 (m, 2H), 7.47-7.43 (m, 3H), 7.32 (d, 2H, J = 8.0 Hz), 2.84 (s, 3H), 2.51 (s, 3H), 2.47 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 8.05, 8.05), ('d', ['8.5Hz'], '1H', 7.9, 7.9), ('d', ['8.5Hz'], '2H', 7.79, 7.79), ('m', [], '1H', 7.72, 7.69), ('m', [], '1H', 7.62, 7.59), ('m', [], '2H', 7.53, 7.5), ('m', [], '3H', 7.47, 7.43), ('d', ['8.0Hz'], '2H', 7.32, 7.32), ('s', [], '3H', 2.84, 2.84), ('s', [], '3H', 2.51, 2.51), ('s'... | 22 | 12 | 22 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2c(-c3c(C)cccc3)c(C)c3c(n2)cccc3)C)cc1 | 8 | 8 | [0.14995474 0.08969727 0.30294725 0.17441407] | [0.14857395 0.18632814 0.75170683 0.20058595] | 1H NMR | 500 MHz | CDCl3 | 8.05 (d, 1H, J = 8.0 Hz), 7.94 (d, 1H, J = 8.5 Hz), 7.78 (d, 2H, J = 8.0 Hz), 7.74-7.71 (m, 1H), 7.63-7.60 (m, 1H), 7.37-7.30 (m, 6H), 2.87 (s, 3H), 2.46 (s, 3H), 2.42 (s, 3H), 2.12 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.05, 8.05), ('d', ['8.5Hz'], '1H', 7.94, 7.94), ('d', ['8.0Hz'], '2H', 7.78, 7.78), ('m', [], '1H', 7.74, 7.71), ('m', [], '1H', 7.63, 7.6), ('m', [], '6H', 7.37, 7.3), ('s', [], '3H', 2.87, 2.87), ('s', [], '3H', 2.46, 2.46), ('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 2.12, 2.12)] | 24 | 14 | 24 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2c(-c3cc(C)ccc3)c(C)c3c(n2)cccc3)C)cc1 | 8 | 8 | [0.14967859 0.52890627 0.32255458 0.61328125] | [0.14857395 0.62265631 0.75170683 0.63671875] | 1H NMR | 500 MHz | CDCl3 | 8.04 (d, 1H, J = 8.5 Hz), 7.91 (d, 1H, J = 8.5 Hz), 7.81 (d, 2H, J = 8.5 Hz), 7.72-7.69 (m, 1H), 7.62-7.59 (m, 1H), 7.42-7.39 (m, 1H), 7.32 (d, 2H, J = 8.0 Hz), 7.27-7.22 (m, 3H), 2.84 (s, 3H), 2.51 (s, 3H), 2.47 (s, 3H), 2.45 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 8.04, 8.04), ('d', ['8.5Hz'], '1H', 7.91, 7.91), ('d', ['8.5Hz'], '2H', 7.81, 7.81), ('m', [], '1H', 7.72, 7.69), ('m', [], '1H', 7.62, 7.59), ('m', [], '1H', 7.42, 7.39), ('d', ['8.0Hz'], '2H', 7.32, 7.32), ('m', [], '3H', 7.27, 7.22), ('s', [], '3H', 2.84, 2.84), ('s', [], '3H', 2.51, 2.51), (... | 24 | 14 | 24 |
10.1002_adsc.201800341 | COc1ccccc1-c1c(N(S(=O)(=O)c2ccc(C)cc2)C)nc2ccccc2c1C | 9 | 9 | [0.14995474 0.61875006 0.3032234 0.70781253] | [0.14857395 0.71796879 0.75225917 0.75390632] | 1H NMR | 500 MHz | CDCl3 | 8.05 (d, 1H, J = 8.0 Hz), 7.93 (d, 1H, J = 8.5 Hz), 7.79 (d, 2H, J = 8.0 Hz), 7.71-7.68 (m, 1H), 7.60-7.57 (m, 1H), 7.48-7.43 (m, 2H), 7.31 (d, 2H, J = 8.5 Hz), 7.17 (t, 1H, J = 7.5 Hz), 7.04 (d, 1H, J = 8.5 Hz), 3.75 (s, 3H), 2.89 (s, 3H), 2.48 (s, 3H), 2.46 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.05, 8.05), ('d', ['8.5Hz'], '1H', 7.93, 7.93), ('d', ['8.0Hz'], '2H', 7.79, 7.79), ('m', [], '1H', 7.71, 7.68), ('m', [], '1H', 7.6, 7.57), ('m', [], '2H', 7.48, 7.43), ('d', ['8.5Hz'], '2H', 7.31, 7.31), ('t', ['7.5Hz'], '1H', 7.17, 7.17), ('d', ['8.5Hz'], '1H', 7.04, 7.04), ('s', [], '3H', 3... | 24 | 14 | 24 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2c(-c3cccc(OC)c3)c(C)c3c(n2)cccc3)C)cc1 | 10 | 10 | [0.1502309 0.27968751 0.35182752 0.36445313] | [0.14802163 0.37617188 0.75170683 0.41210941] | 1H NMR | 500 MHz | CDCl3 | 8.04 (d, 1H, J = 8.5 Hz), 7.90 (d, 1H, J = 8.5 Hz), 7.84 (d, 2H, J = 8.0 Hz), 7.72-7.69 (m, 1H), 7.62-7.59 (m, 1H), 7.41 (t, 1H, J = 8.0 Hz), 7.33 (d, 2H, J = 8.0 Hz), 7.06 (s, 1H), 7.01-6.98 (m, 2H), 3.89 (s, 3H), 2.84 (s, 3H), 2.53 (s, 3H), 2.47 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 8.04, 8.04), ('d', ['8.5Hz'], '1H', 7.9, 7.9), ('d', ['8.0Hz'], '2H', 7.84, 7.84), ('m', [], '1H', 7.72, 7.69), ('m', [], '1H', 7.62, 7.59), ('t', ['8.0Hz'], '1H', 7.41, 7.41), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('s', [], '1H', 7.06, 7.06), ('m', [], '2H', 7.01, 6.98), ('s', [], '3H', 3.89, 3.8... | 24 | 14 | 24 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2c(-c3ccc(OC)cc3)c(C)c3c(n2)cccc3)C)cc1 | 10 | 10 | [0.1502309 0.77460942 0.35403681 0.86250004] | [0.14802163 0.87265631 0.74784061 0.90859376] | 1H NMR | 500 MHz | CDCl3 | 8.03 (d, 1H, J = 8.0 Hz), 7.88 (d, 1H, J = 8.0 Hz), 7.84 (d, 2H, J = 8.0 Hz), 7.71-7.68 (m, 1H), 7.61-7.58 (m, 1H), 7.36 (d, 2H, J = 8.5 Hz), 7.33 (d, 2H, J = 8.0 Hz), 7.05 (d, 2H, J = 8.5 Hz), 3.91 (s, 3H), 2.84 (s, 3H), 2.52 (s, 3H), 2.47 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.03, 8.03), ('d', ['8.0Hz'], '1H', 7.88, 7.88), ('d', ['8.0Hz'], '2H', 7.84, 7.84), ('m', [], '1H', 7.71, 7.68), ('m', [], '1H', 7.61, 7.58), ('d', ['8.5Hz'], '2H', 7.36, 7.36), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('d', ['8.5Hz'], '2H', 7.05, 7.05), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', ... | 24 | 12 | 24 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2c(-c3ccc(F)cc3)c(C)c3c(n2)cccc3)C)cc1 | 12 | 12 | [0.1502309 0.1578125 0.32835395 0.24726563] | [0.14802163 0.25722658 0.84836274 0.34316408] | 1H NMR | 500 MHz | CDCl3 | 8.05 (d, 1H, J = 8.5 Hz), 7.89 (d, 1H, J = 8.5 Hz), 7.79 (d, 2H, J = 8.5 Hz), 7.73-7.70 (m, 1H), 7.63-7.60 (m, 1H), 7.43-7.40 (m, 2H), 7.33 (d, 2H, J = 8.0 Hz), 7.23-7.20 (m, 2H), 2.86 (s, 3H), 2.50 (s, 3H), 2.48 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 8.05, 8.05), ('d', ['8.5Hz'], '1H', 7.89, 7.89), ('d', ['8.5Hz'], '2H', 7.79, 7.79), ('m', [], '1H', 7.73, 7.7), ('m', [], '1H', 7.63, 7.6), ('m', [], '2H', 7.43, 7.4), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('m', [], '2H', 7.23, 7.2), ('s', [], '3H', 2.86, 2.86), ('s', [], '3H', 2.5, 2.5), ('s', [... | 21 | 11 | 21 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2c(-c3ccc(F)cc3)c(C)c3c(n2)cccc3)C)cc1 | 12 | 12 | [0.1502309 0.1578125 0.32835395 0.24726563] | [0.14802163 0.25722658 0.84836274 0.34316408] | 19F NMR | 470 MHz | CDCl3 | -114.47 (s) | null | [(-114.47, None, None)] | 1 | 1 | 1 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2nc3c(c(C)c2-c2cc(Cl)ccc2)cccc3)C)cc1 | 12 | 12 | [0.14995474 0.65703128 0.33028706 0.74296878] | [0.14857395 0.75312504 0.85167668 0.84062503] | 1H NMR | 500 MHz | CDCl3 | 8.05 (d, 1H, J = 8.5 Hz), 7.90 (d, 1H, J = 8.0 Hz), 7.77 (d, 2H, J = 8.0 Hz), 7.74-7.71 (m, 1H), 7.64-7.61 (m, 1H), 7.48-7.42 (m, 2H), 7.39-7.37 (m, 2H), 7.32 (d, 2H, J = 7.0 Hz), 2.88 (s, 3H), 2.51 (s, 3H), 2.47 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 8.05, 8.05), ('d', ['8.0Hz'], '1H', 7.9, 7.9), ('d', ['8.0Hz'], '2H', 7.77, 7.77), ('m', [], '1H', 7.74, 7.71), ('m', [], '1H', 7.64, 7.61), ('m', [], '2H', 7.48, 7.42), ('m', [], '2H', 7.39, 7.37), ('d', ['7.0Hz'], '2H', 7.32, 7.32), ('s', [], '3H', 2.88, 2.88), ('s', [], '3H', 2.51, 2.51), ('s... | 21 | 13 | 21 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2nc3c(c(C)c2-c2ccc(Br)cc2)cccc3)C)cc1 | 13 | 13 | [0.14995474 0.30039065 0.33332483 0.38945315] | [0.14802163 0.3998047 0.85167668 0.48593752] | 1H NMR | 500 MHz | CDCl3 | 8.04 (d, 1H, J = 8.0 Hz), 7.89 (d, 1H, J = 8.5 Hz), 7.75 (d, 2H, J = 8.5 Hz), 7.74-7.70 (m, 1H), 7.65 (d, 2H, J = 8.0 Hz), 7.64-7.60 (m, 1H), 7.33 (d, 2H, J = 2.5 Hz), 7.32 (d, 2H, J = 2.5 Hz), 2.88 (s, 3H), 2.50 (s, 3H), 2.48 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.04, 8.04), ('d', ['8.5Hz'], '1H', 7.89, 7.89), ('d', ['8.5Hz'], '2H', 7.75, 7.75), ('m', [], '1H', 7.74, 7.7), ('d', ['8.0Hz'], '2H', 7.65, 7.65), ('m', [], '1H', 7.64, 7.6), ('d', ['2.5Hz'], '2H', 7.33, 7.33), ('d', ['2.5Hz'], '2H', 7.32, 7.32), ('s', [], '3H', 2.88, 2.88), ('s', [], '3H', 2.... | 21 | 11 | 21 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(CCC)c2nc3ccccc3c(C)c2-c2ccccc2)cc1 | 14 | 14 | [0.14995474 0.42187504 0.32338307 0.50703129] | [0.14912627 0.52070317 0.80638649 0.53554689] | 1H NMR | 500 MHz | CDCl3 | 8.06 (d, 1H, J = 8.0 Hz), 7.93(d, 1H, J = 8.5 Hz), 7.76(d, 2H, J = 8.5 Hz), 7.73-7.70 (m, 1H), 7.63-7.60 (m, 1H), 7.53-7.43 (m, 5H), 7.30(d, 2H, J = 8.0 Hz), 3.23-3.20 (m, 2H), 2.50 (s, 3H), 2.46 (s, 3H), 1.21-1.14 (m, 2H), 0.56 (t, 3H, J = 7.5 Hz) | null | [('d', ['8.0Hz'], '1H', 8.06, 8.06), ('d', ['8.5Hz'], '1H', 7.93, 7.93), ('d', ['8.5Hz'], '2H', 7.76, 7.76), ('m', [], '1H', 7.73, 7.7), ('m', [], '1H', 7.63, 7.6), ('m', [], '5H', 7.53, 7.43), ('d', ['8.0Hz'], '2H', 7.3, 7.3), ('m', [], '2H', 3.23, 3.2), ('s', [], '3H', 2.5, 2.5), ('s', [], '3H', 2.46, 2.46), ('m', []... | 26 | 14 | 26 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2nc3c(c(C)c2-c2ccccc2)cccc3)C(C)C)cc1 | 15 | 15 | [0.14995474 0.09003907 0.30211877 0.17441407] | [0.14802163 0.18632814 0.85167668 0.27226564] | 1H NMR | 500 MHz | CDCl3 | 8.07 (d, 1H, J = 9.0 Hz), 7.96 (d, 3H, J = 8.5 Hz), 7.74-7.42 (m, 7H), 7.33 (d, 2H, J = 8.0 Hz), 3.87-3.82 (m, 1H), 2.53 (s, 3H), 2.48 (s, 3H), 0.75 (d, 6H, J = 6.5 Hz) | null | [('d', ['9.0Hz'], '1H', 8.07, 8.07), ('d', ['8.5Hz'], '3H', 7.96, 7.96), ('m', [], '7H', 7.74, 7.42), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('m', [], '1H', 3.87, 3.82), ('s', [], '3H', 2.53, 2.53), ('s', [], '3H', 2.48, 2.48), ('d', ['6.5Hz'], '6H', 0.75, 0.75)] | 26 | 13 | 26 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2nc3c(c(C)c2-c2ccccc2)cccc3)CC(C)C)cc1 | 15 | 15 | [0.14967859 0.51484379 0.32421155 0.60000001] | [0.14857395 0.61171876 0.85167668 0.69765626] | 1H NMR | 500 MHz | CDCl3 | 8.06 (d, 1H, J = 8.0 Hz), 7.91 (d, 1H, J = 9.0 Hz), 7.81 (d, 2H, J = 8.5 Hz), 7.73-7.70 (m, 1H), 7.63-7.42 (m, 6H), 7.30 (d, 2H, J = 8.0 Hz), 3.03 (s, 2H), 2.49 (s, 3H), 2.47 (s, 3H), 1.37-1.29 (m, 1H), 0.49 (d, 6H, J = 6.5 Hz) | null | [('d', ['8.0Hz'], '1H', 8.06, 8.06), ('d', ['9.0Hz'], '1H', 7.91, 7.91), ('d', ['8.5Hz'], '2H', 7.81, 7.81), ('m', [], '1H', 7.73, 7.7), ('m', [], '6H', 7.63, 7.42), ('d', ['8.0Hz'], '2H', 7.3, 7.3), ('s', [], '2H', 3.03, 3.03), ('s', [], '3H', 2.49, 2.49), ('s', [], '3H', 2.47, 2.47), ('m', [], '1H', 1.37, 1.29), ('d'... | 28 | 14 | 28 |
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