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_anie.201705916 | N(CCCc1cc(-c2ccccc2)ccc1OC)Cc1ccccc1 | 25 | 25 | [0.16846081 0.5152344 0.36096771 0.55664066] | [0.16417674 0.56953129 0.83470331 0.60703127] | 13C NMR | 100 MHz | CDCl3 | 28.0, 30.1, 49.1, 54.0, 55.3, 110.4, 125.5, 126.5, 126.7, 126.8, 128.1, 128.3, 128.62, 128.66, 130.8, 133.4, 140.5, 141.0, 157.0 | null | [(28.0, None, None), (30.1, None, None), (49.1, None, None), (54.0, None, None), (55.3, None, None), (110.4, None, None), (125.5, None, None), (126.5, None, None), (126.7, None, None), (126.8, None, None), (128.1, None, None), (128.3, None, None), (128.62, None, None), (128.66, None, None), (130.8, None, None), (133.4,... | 23 | 19 | 19 |
10.1002_anie.201705916 | c1ccc(CN2c3ccc(-c4ccccc4)cc3CCC2)cc1 | 26 | 26 | [0.16859901 0.12753907 0.28413078 0.18691408] | [0.16417674 0.19931641 0.83580886 0.23671876] | 1H NMR | 400 MHz | CDCl3 | 2.05 (2H, tt, J = 5.6, 6.4 Hz), 2.88 (2H, t, J = 6.4 Hz), 3.40 (2H, t, J = 5.6 Hz), 4.52 (2H, s), 6.57 (1H, d, J = 8.4 Hz), 7.19-7.37 (10H, m), 7.51 (2H, d, J = 7.6 Hz) | null | [('tt', ['5.6Hz', '6.4Hz'], '2H', 2.05, 2.05), ('t', ['6.4Hz'], '2H', 2.88, 2.88), ('t', ['5.6Hz'], '2H', 3.4, 3.4), ('s', [], '2H', 4.52, 4.52), ('d', ['8.4Hz'], '1H', 6.57, 6.57), ('m', [], '10H', 7.37, 7.19), ('d', ['7.6Hz'], '2H', 7.51, 7.51)] | 21 | 13 | 21 |
10.1002_anie.201705916 | c1ccc(CN2c3ccc(-c4ccccc4)cc3CCC2)cc1 | 26 | 26 | [0.16859901 0.12753907 0.28413078 0.18691408] | [0.16417674 0.19931641 0.83580886 0.23671876] | 13C NMR | 100 MHz | CDCl3 | 22.4, 28.3, 49.9, 55.1, 111.2, 122.4, 125.7 (overlapped), 126.1, 126.5, 126.8, 127.6, 128.5, 128.59, 128.62, 138.7, 141.3, 145.0 | null | [(22.4, None, None), (28.3, None, None), (49.9, None, None), (55.1, None, None), (111.2, None, None), (122.4, None, None), (125.7, None, None), (126.1, None, None), (126.5, None, None), (126.8, None, None), (127.6, None, None), (128.5, None, None), (128.59, None, None), (128.62, None, None), (138.7, None, None), (141.3... | 22 | 18 | 17 |
10.1002_anie.201705916 | C(c1ccc(OC)c(/C=C/C(OCC)=O)c1)(F)(F)F | 27 | 27 | [0.1687372 0.12832032 0.35101762 0.16933595] | [0.16362396 0.18183594 0.83691442 0.26621096] | 1H NMR | 400 MHz | CDCl3 | 1.33 (3H, t, J = 7.2 Hz), 3.93 (3H, s), 4.26 (2H, q, J = 7.2 Hz), 6.55 (1H, d, J = 16.2 Hz), 6.97 (1H, d, J = 8.7 Hz), 7.57 (1H, dd, J = 1.6, 8.7 Hz), 7.73 (1H, d, J = 1.6 Hz), 7.94 (1H, d, J = 16.2 Hz) | null | [('t', ['7.2Hz'], '3H', 1.33, 1.33), ('s', [], '3H', 3.93, 3.93), ('q', ['7.2Hz'], '2H', 4.26, 4.26), ('d', ['16.2Hz'], '1H', 6.55, 6.55), ('d', ['8.7Hz'], '1H', 6.97, 6.97), ('dd', ['1.6Hz', '8.7Hz'], '1H', 7.57, 7.57), ('d', ['1.6Hz'], '1H', 7.73, 7.73), ('d', ['16.2Hz'], '1H', 7.94, 7.94)] | 13 | 8 | 13 |
10.1002_anie.201705916 | C(c1ccc(OC)c(/C=C/C(OCC)=O)c1)(F)(F)F | 27 | 27 | [0.1687372 0.12832032 0.35101762 0.16933595] | [0.16362396 0.18183594 0.83691442 0.26621096] | 13C NMR | 100 MHz | CDCl3 | 14.3, 55.8, 60.5, 111.1, 120.6, 123.1 (q, J = 32.8 Hz), 123.9, 124.1 (q, J = 269.7 Hz), 125.8 (q, J = 3.6 Hz), 128.1 (q, J = 3.6 Hz), 138.4, 160.3, 166.9 | null | [(14.3, None, None), (55.8, None, None), (60.5, None, None), (111.1, None, None), (120.6, None, None), (123.1, 'q', 32.8), (123.9, None, None), (124.1, 'q', 269.7), (125.8, 'q', 3.6), (128.1, 'q', 3.6), (138.4, None, None), (160.3, None, None), (166.9, None, None)] | 13 | 13 | 13 |
10.1002_anie.201705916 | N(CCCc1cc(C(F)(F)F)ccc1OC)Cc1ccccc1 | 29 | 29 | [0.16763165 0.12753907 0.36870669 0.17207032] | [0.16417674 0.18359377 0.83470331 0.22187501] | 13C NMR | 100 MHz | CDCl3 | 27.8, 29.8, 48.9, 54.0, 55.4, 109.8, 122.4 (q, J = 32.2 Hz), 124.4 (q, J = 3.9 Hz), 124.5 (q, J = 269.6 Hz), 126.6 (q, J = 3.6 Hz), 126.9, 128.1, 128.3, 131.2, 140.5, 159.8 | null | [(27.8, None, None), (29.8, None, None), (48.9, None, None), (54.0, None, None), (55.4, None, None), (109.8, None, None), (122.4, 'q', 32.2), (124.4, 'q', 3.9), (124.5, 'q', 269.6), (126.6, 'q', 3.6), (126.9, None, None), (128.1, None, None), (128.3, None, None), (131.2, None, None), (140.5, None, None), (159.8, None, ... | 18 | 16 | 16 |
10.1002_anie.201705916 | FC(F)(F)c1ccc2c(c1)CCCN2Cc1ccccc1 | 29 | 29 | [0.16832263 0.41953127 0.2943573 0.47890626] | [0.16417674 0.49140629 0.83580886 0.52890627] | 1H NMR | 400 MHz | CDCl3 | 2.01 (2H, tt, J = 5.6, 6.2 Hz), 2.82 (2H, t, J = 6.2 Hz), 3.42 (2H, t, J = 5.6 Hz), 4.51 (2H, s), 6.47 (1H, d, J = 8.4 Hz), 7.16-7.34 (7H, m) | null | [('tt', ['5.6Hz', '6.2Hz'], '2H', 2.01, 2.01), ('t', ['6.2Hz'], '2H', 2.82, 2.82), ('t', ['5.6Hz'], '2H', 3.42, 3.42), ('s', [], '2H', 4.51, 4.51), ('d', ['8.4Hz'], '1H', 6.47, 6.47), ('m', [], '7H', 7.34, 7.16)] | 16 | 10 | 16 |
10.1002_anie.201705916 | FC(F)(F)c1ccc2c(c1)CCCN2Cc1ccccc1 | 29 | 29 | [0.16832263 0.41953127 0.2943573 0.47890626] | [0.16417674 0.49140629 0.83580886 0.52890627] | 13C NMR | 100 MHz | CDCl3 | 21.8, 28.1, 49.9, 54.8, 109.9, 117.1 (q, J = 32.2 Hz), 121.8, 124.5 (q, J = 3.9 Hz), 125.2 (q, J = 268.3 Hz), 125.7 (q, J = 3.6 Hz), 126.3, 127.0, 128.7, 137.7, 147.8 | null | [(21.8, None, None), (28.1, None, None), (49.9, None, None), (54.8, None, None), (109.9, None, None), (117.1, 'q', 32.2), (121.8, None, None), (124.5, 'q', 3.9), (125.2, 'q', 268.3), (125.7, 'q', 3.6), (126.3, None, None), (127.0, None, None), (128.7, None, None), (137.7, None, None), (147.8, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | CCOC(=O)/C=C/c1cccc(C)c1OC | 30 | 30 | [0.16694067 0.53593753 0.30955885 0.59531252] | [0.16417674 0.61796878 0.83580886 0.68046878] | 1H NMR | 400 MHz | CDCl3 | 1.34 (3H, t, J = 7.1 Hz), 2.31 (3H, s), 3.75 (3H, s), 4.27 (2H, q, J = 7.1 Hz), 6.48 (1H, d, J = 16.2 Hz), 7.03 (1H, dd, J = 7.4, 7.7 Hz), 7.21 (1H, d, J = 7.4 Hz), 7.40 (1H, d, J = 7.7 Hz), 7.97 (1H, d, J = 16.2 Hz) | null | [('t', ['7.1Hz'], '3H', 1.34, 1.34), ('s', [], '3H', 2.31, 2.31), ('s', [], '3H', 3.75, 3.75), ('q', ['7.1Hz'], '2H', 4.27, 4.27), ('d', ['16.2Hz'], '1H', 6.48, 6.48), ('dd', ['7.4Hz', '7.7Hz'], '1H', 7.03, 7.03), ('d', ['7.4Hz'], '1H', 7.21, 7.21), ('d', ['7.7Hz'], '1H', 7.4, 7.4), ('d', ['16.2Hz'], '1H', 7.97, 7.97)] | 16 | 9 | 16 |
10.1002_anie.201705916 | CCOC(=O)/C=C/c1cccc(C)c1OC | 30 | 30 | [0.16694067 0.53593753 0.30955885 0.59531252] | [0.16417674 0.61796878 0.83580886 0.68046878] | 13C NMR | 100 MHz | CDCl3 | 14.3, 15.9, 60.4, 61.3, 119.2, 124.2, 125.5, 127.9, 131.8, 133.2, 139.7, 157.8, 167.2 | null | [(14.3, None, None), (15.9, None, None), (60.4, None, None), (61.3, None, None), (119.2, None, None), (124.2, None, None), (125.5, None, None), (127.9, None, None), (131.8, None, None), (133.2, None, None), (139.7, None, None), (157.8, None, None), (167.2, None, None)] | 13 | 13 | 13 |
10.1002_anie.201705916 | N(CCCc1cccc(C)c1OC)Cc1ccccc1 | 31 | 31 | [0.16721706 0.12675782 0.32503677 0.18027344] | [0.16417674 0.20390626 0.83525606 0.26640626] | 13C NMR | 100 MHz | CDCl3 | 16.3, 27.5, 31.1, 49.2, 54.1, 60.4, 124.0, 126.9, 127.8, 128.2, 128.4, 129.1, 131.0, 135.0, 140.7, 156.8 | null | [(16.3, None, None), (27.5, None, None), (31.1, None, None), (49.2, None, None), (54.1, None, None), (60.4, None, None), (124.0, None, None), (126.9, None, None), (127.8, None, None), (128.2, None, None), (128.4, None, None), (129.1, None, None), (131.0, None, None), (135.0, None, None), (140.7, None, None), (156.8, No... | 18 | 16 | 16 |
10.1002_anie.201705916 | c1ccc(CN2c3c(C)cccc3CCC2)cc1 | 31 | 31 | [0.16694067 0.49765627 0.25096377 0.55078129] | [0.16417674 0.57421879 0.83580886 0.61171876] | 1H NMR | 400 MHz | CDCl3 | 1.75-1.81 (2H, m), 2.31 (3H, s), 2.81 (2H, t, J = 6.7 Hz), 2.96-2.98 (2H, m), 4.04 (2H, s), 6.84 (1H, dd, J = 7.4, 7.4 Hz), 6.92 (1H, d, J = 7.4 Hz), 7.00 (1H, d, J = 7.4 Hz), 7.25 (1H, t, J = 7.4 Hz), 7.34 (2H, dd, J = 7.4, 7.6 Hz), 7.50 (2H, d, J = 7.6 Hz) | null | [('m', [], '2H', 1.81, 1.75), ('s', [], '3H', 2.31, 2.31), ('t', ['6.7Hz'], '2H', 2.81, 2.81), ('m', [], '2H', 2.98, 2.96), ('s', [], '2H', 4.04, 4.04), ('dd', ['7.4Hz', '7.4Hz'], '1H', 6.84, 6.84), ('d', ['7.4Hz'], '1H', 6.92, 6.92), ('d', ['7.4Hz'], '1H', 7.0, 7.0), ('t', ['7.4Hz'], '1H', 7.25, 7.25), ('dd', ['7.4Hz'... | 19 | 11 | 19 |
10.1002_anie.201705916 | c1ccc(CN2c3c(C)cccc3CCC2)cc1 | 31 | 31 | [0.16694067 0.49765627 0.25096377 0.55078129] | [0.16417674 0.57421879 0.83580886 0.61171876] | 13C NMR | 100 MHz | CDCl3 | 16.8, 18.7, 27.8, 46.9, 57.7, 121.6, 126.8, 127.4, 127.5, 128.4, 128.9, 129.2, 131.4, 139.7, 147.8 | null | [(16.8, None, None), (18.7, None, None), (27.8, None, None), (46.9, None, None), (57.7, None, None), (121.6, None, None), (126.8, None, None), (127.4, None, None), (127.5, None, None), (128.4, None, None), (128.9, None, None), (129.2, None, None), (131.4, None, None), (139.7, None, None), (147.8, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | C(/C=C/c1ccc2ccccc2c1OC)(OCC)=O | 32 | 32 | [0.16666426 0.5574219 0.32780069 0.6199219 ] | [0.16362396 0.63125001 0.84023114 0.83203132] | 1H NMR | 400 MHz | CDCl3 | 1.35 (3H, t, J = 7.1 Hz), 3.96 (3H, s), 4.29 (2H, q, J = 7.1 Hz), 6.54 (1H, d, J = 16.2 Hz), 7.47-7.61 (4H, m), 7.77-7.79 (1H, m), 8.13-8.15 (1H, m), 8.20 (1H, d, J = 16.2 Hz) | null | [('t', ['7.1Hz'], '3H', 1.35, 1.35), ('s', [], '3H', 3.96, 3.96), ('q', ['7.1Hz'], '2H', 4.29, 4.29), ('d', ['16.2Hz'], '1H', 6.54, 6.54), ('m', [], '4H', 7.61, 7.47), ('m', [], '1H', 7.79, 7.77), ('m', [], '1H', 8.15, 8.13), ('d', ['16.2Hz'], '1H', 8.2, 8.2)] | 16 | 11 | 16 |
10.1002_anie.201705916 | C(/C=C/c1ccc2ccccc2c1OC)(OCC)=O | 32 | 32 | [0.16666426 0.5574219 0.32780069 0.6199219 ] | [0.16362396 0.63125001 0.84023114 0.83203132] | 13C NMR | 100 MHz | CDCl3 | 14.3, 60.4, 63.3, 118.9, 122.8, 123.1, 123.4, 124.4, 126.5, 127.3, 127.97, 127.99, 135.7, 138.8, 156.2, 167.1 | null | [(14.3, None, None), (60.4, None, None), (63.3, None, None), (118.9, None, None), (122.8, None, None), (123.1, None, None), (123.4, None, None), (124.4, None, None), (126.5, None, None), (127.3, None, None), (127.97, None, None), (127.99, None, None), (135.7, None, None), (138.8, None, None), (156.2, None, None), (167.... | 16 | 16 | 16 |
10.1002_anie.201705916 | COc1c(CCCN=[N+]=[N-])ccc2ccccc12 | 33 | 33 | [0.16694067 0.12734376 0.32365482 0.18554689] | [0.16472953 0.1975586 0.83525606 0.23515626] | 1H NMR | 400 MHz | CDCl3 | 1.98 (2H, tt, J = 6.8, 7.4 Hz), 2.89 (2H, t, J = 7.4 Hz), 3.33 (2H, t, J = 6.8 Hz), 3.93 (3H, s), 7.29 (1H, d, J = 8.4 Hz), 7.42-7.52 (2H, m), 7.57 (1H, d, J = 8.4 Hz), 7.81 (1H, d, J = 8.0 Hz), 8.07 (1H, d, J = 8.4 Hz) | null | [('tt', ['6.8Hz', '7.4Hz'], '2H', 1.98, 1.98), ('t', ['7.4Hz'], '2H', 2.89, 2.89), ('t', ['6.8Hz'], '2H', 3.33, 3.33), ('s', [], '3H', 3.93, 3.93), ('d', ['8.4Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.52, 7.42), ('d', ['8.4Hz'], '1H', 7.57, 7.57), ('d', ['8.0Hz'], '1H', 7.81, 7.81), ('d', ['8.4Hz'], '1H', 8.07, 8.07)] | 15 | 10 | 15 |
10.1002_anie.201705916 | COc1c(CCCN=[N+]=[N-])ccc2ccccc12 | 33 | 33 | [0.16694067 0.12734376 0.32365482 0.18554689] | [0.16472953 0.1975586 0.83525606 0.23515626] | 13C NMR | 100 MHz | CDCl3 | 26.9, 29.8, 50.9, 62.0, 122.0, 124.2, 125.6, 126.0, 127.97 (overlapped), 128.04, 129.1, 133.9, 153.6 | null | [(26.9, None, None), (29.8, None, None), (50.9, None, None), (62.0, None, None), (122.0, None, None), (124.2, None, None), (125.6, None, None), (126.0, None, None), (127.97, None, None), (128.04, None, None), (129.1, None, None), (133.9, None, None), (153.6, None, None)] | 14 | 14 | 13 |
10.1002_anie.201705916 | N(CCCc1ccc2ccccc2c1OC)Cc1ccccc1 | 33 | 33 | [0.16638788 0.43203126 0.34548978 0.49140629] | [0.16417674 0.50234376 0.83525606 0.54062502] | 1H NMR | 400 MHz | CDCl3 | 1.54 (1H, brs), 1.91 (2H, tt, J = 7.0, 7.5 Hz), 2.70 (2H, t, J = 7.0 Hz), 2.86 (2H, t, J = 7.5 Hz), 3.78 (2H, s), 3.91 (3H, s), 7.21-7.32 (6H, m), 7.41-7.51 (2H, m), 7.56 (1H, d, J = 8.4 Hz), 7.80 (1H, d, J = 8.1 Hz), 8.08 (1H, d, J = 8.4 Hz) | null | [('brs', [], '1H', 1.54, 1.54), ('tt', ['7.0Hz', '7.5Hz'], '2H', 1.91, 1.91), ('t', ['7.0Hz'], '2H', 2.7, 2.7), ('t', ['7.5Hz'], '2H', 2.86, 2.86), ('s', [], '2H', 3.78, 3.78), ('s', [], '3H', 3.91, 3.91), ('m', [], '6H', 7.32, 7.21), ('m', [], '2H', 7.51, 7.41), ('d', ['8.4Hz'], '1H', 7.56, 7.56), ('d', ['8.1Hz'], '1H... | 23 | 15 | 23 |
10.1002_anie.201705916 | N(CCCc1ccc2ccccc2c1OC)Cc1ccccc1 | 33 | 33 | [0.16638788 0.43203126 0.34548978 0.49140629] | [0.16417674 0.50234376 0.83525606 0.54062502] | 13C NMR | 100 MHz | CDCl3 | 27.2, 31.0, 49.0, 54.0, 62.0, 122.0, 124.0, 125.3, 125.8, 126.8, 127.9, 128.0, 128.1 (overlapped), 128.3, 130.2, 133.7, 140.5, 153.3 | null | [(27.2, None, None), (31.0, None, None), (49.0, None, None), (54.0, None, None), (62.0, None, None), (122.0, None, None), (124.0, None, None), (125.3, None, None), (125.8, None, None), (126.8, None, None), (127.9, None, None), (128.0, None, None), (128.1, None, None), (128.3, None, None), (130.2, None, None), (133.7, N... | 21 | 19 | 18 |
10.1002_anie.201705916 | c1ccc(CN2CCCc3ccc4ccccc4c32)cc1 | 33 | 33 | [0.16666426 0.76093754 0.27058759 0.81875001] | [0.16417674 0.83125004 0.83580886 0.86875006] | 1H NMR | 400 MHz | CDCl3 | 1.91-1.97 (2H, m), 2.99 (2H, t, J = 6.4 Hz), 3.20-3.22 (2H, m), 4.39 (2H, s), 7.22 (1H, d, J = 8.2 Hz), 7.38-7.51 (6H, m), 7.68 (2H, d, J = 7.0 Hz), 7.81-7.83 (1H, m), 8.20-8.21 (1H, m) | null | [('m', [], '2H', 1.97, 1.91), ('t', ['6.4Hz'], '2H', 2.99, 2.99), ('m', [], '2H', 3.22, 3.2), ('s', [], '2H', 4.39, 4.39), ('d', ['8.2Hz'], '1H', 7.22, 7.22), ('m', [], '6H', 7.51, 7.38), ('d', ['7.0Hz'], '2H', 7.68, 7.68), ('m', [], '1H', 7.83, 7.81), ('m', [], '1H', 8.21, 8.2)] | 19 | 13 | 19 |
10.1002_anie.201705916 | c1ccc(CN2CCCc3ccc4ccccc4c32)cc1 | 33 | 33 | [0.16666426 0.76093754 0.27058759 0.81875001] | [0.16417674 0.83125004 0.83580886 0.86875006] | 13C NMR | 100 MHz | CDCl3 | 16.5, 27.9, 46.9, 59.0, 122.1, 122.9, 125.0, 125.2, 125.3, 126.9, 127.3, 128.2, 128.3, 128.6, 128.8, 133.4, 139.7, 144.1 | null | [(16.5, None, None), (27.9, None, None), (46.9, None, None), (59.0, None, None), (122.1, None, None), (122.9, None, None), (125.0, None, None), (125.2, None, None), (125.3, None, None), (126.9, None, None), (127.3, None, None), (128.2, None, None), (128.3, None, None), (128.6, None, None), (128.8, None, None), (133.4, ... | 20 | 18 | 18 |
10.1002_anie.201705916 | COc1ccccc1CC(C)CN=[N+]=[N-] | 35 | 35 | [0.16694067 0.30546878 0.29795037 0.35976564] | [0.16417674 0.37109379 0.83525606 0.40937501] | 1H NMR | 400 MHz | CDCl3 | 0.95 (3H, d, J = 6.7 Hz), 2.04-2.14 (1H, m), 2.45 (1H, dd, J = 7.4, 13.2 Hz), 2.71 (1H, dd, J = 6.8, 13.2 Hz), 3.12 (1H, dd, J = 6.9, 12.0 Hz), 3.22 (1H, dd, J = 5.5, 12.0 Hz), 3.81 (3H, s), 6.85 (1H, d, J = 8.6 Hz), 6.88 (1H, d, J = 7.4 Hz), 7.07-7.09 (1H, m), 7.17-7.21 (1H, m) | null | [('d', ['6.7Hz'], '3H', 0.95, 0.95), ('m', [], '1H', 2.14, 2.04), ('dd', ['7.4Hz', '13.2Hz'], '1H', 2.45, 2.45), ('dd', ['6.8Hz', '13.2Hz'], '1H', 2.71, 2.71), ('dd', ['6.9Hz', '12.0Hz'], '1H', 3.12, 3.12), ('dd', ['5.5Hz', '12.0Hz'], '1H', 3.22, 3.22), ('s', [], '3H', 3.81, 3.81), ('d', ['8.6Hz'], '1H', 6.85, 6.85), (... | 15 | 9 | 15 |
10.1002_anie.201705916 | COc1ccccc1CC(C)CN=[N+]=[N-] | 35 | 35 | [0.16694067 0.30546878 0.29795037 0.35976564] | [0.16417674 0.37109379 0.83525606 0.40937501] | 13C NMR | 100 MHz | CDCl3 | 17.8, 33.9, 35.0, 55.2, 57.3, 110.3, 120.2, 127.4, 128.3, 130.9, 157.6 | null | [(17.8, None, None), (33.9, None, None), (35.0, None, None), (55.2, None, None), (57.3, None, None), (110.3, None, None), (120.2, None, None), (127.4, None, None), (128.3, None, None), (130.9, None, None), (157.6, None, None)] | 11 | 11 | 11 |
10.1002_anie.201705916 | N(CC(C)Cc1ccccc1OC)Cc1ccccc1 | 35 | 35 | [0.16638788 0.60781255 0.32503677 0.66250001] | [0.16417674 0.67421876 0.83470331 0.71171878] | 1H NMR | 400 MHz | CDCl3 | 0.89 (3H, d, J = 6.7 Hz), 1.99-2.07 (1H, m), 2.39 (1H, dd, J = 8.0, 13.2 Hz), 2.47 (1H, dd, J = 6.8, 12.0 Hz), 2.58 (1H, dd, J = 6.1, 12.0 Hz), 2.74 (1H, dd, J = 6.0, 13.2 Hz), 3.76 (2H, s), 3.77 (3H, s), 6.83 (1H, d, J = 8.5 Hz), 6.86 (1H, d, J = 7.4 Hz), 7.08 (1H, d, J = 7.3 Hz), 7.15-7.31 (6H, m) | null | [('d', ['6.7Hz'], '3H', 0.89, 0.89), ('m', [], '1H', 2.07, 1.99), ('dd', ['8.0Hz', '13.2Hz'], '1H', 2.39, 2.39), ('dd', ['6.8Hz', '12.0Hz'], '1H', 2.47, 2.47), ('dd', ['6.1Hz', '12.0Hz'], '1H', 2.58, 2.58), ('dd', ['6.0Hz', '13.2Hz'], '1H', 2.74, 2.74), ('s', [], '2H', 3.76, 3.76), ('s', [], '3H', 3.77, 3.77), ('d', ['... | 23 | 14 | 22 |
10.1002_anie.201705916 | N(CC(C)Cc1ccccc1OC)Cc1ccccc1 | 35 | 35 | [0.16638788 0.60781255 0.32503677 0.66250001] | [0.16417674 0.67421876 0.83470331 0.71171878] | 13C NMR | 100 MHz | CDCl3 | 18.3, 33.7, 35.6, 54.1, 55.2, 55.7, 110.3, 120.2, 126.8, 127.0, 128.1, 128.3, 129.4, 130.9, 140.8, 157.7 | null | [(18.3, None, None), (33.7, None, None), (35.6, None, None), (54.1, None, None), (55.2, None, None), (55.7, None, None), (110.3, None, None), (120.2, None, None), (126.8, None, None), (127.0, None, None), (128.1, None, None), (128.3, None, None), (129.4, None, None), (130.9, None, None), (140.8, None, None), (157.7, No... | 18 | 16 | 16 |
10.1002_anie.201705916 | c1ccc(CN2c3c(cccc3)CC(C)C2)cc1 | 36 | 36 | [0.16721706 0.12773439 0.28164327 0.18671876] | [0.16417674 0.19931641 0.83525606 0.23671876] | 1H NMR | 400 MHz | CDCl3 | 1.04 (3H, d, J = 6.6 Hz), 2.11-2.19 (1H, m), 2.49 (1H, dd, J = 10.6, 15.6 Hz), 2.81 (1H, dd, J = 2.6, 15.6 Hz), 2.99-3.04 (1H, m), 3.25-3.29 (1H, m), 4.42-4.51 (2H, m), 6.50 (1H, d, J = 8.6 Hz), 6.55-6.58 (1H, m), 6.95-6.97 (2H, m), 7.20-7.32 (5H, m) | null | [('d', ['6.6Hz'], '3H', 1.04, 1.04), ('m', [], '1H', 2.19, 2.11), ('dd', ['10.6Hz', '15.6Hz'], '1H', 2.49, 2.49), ('dd', ['2.6Hz', '15.6Hz'], '1H', 2.81, 2.81), ('m', [], '1H', 3.04, 2.99), ('m', [], '1H', 3.29, 3.25), ('m', [], '2H', 4.51, 4.42), ('d', ['8.6Hz'], '1H', 6.5, 6.5), ('m', [], '1H', 6.58, 6.55), ('m', [],... | 19 | 12 | 19 |
10.1002_anie.201705916 | c1ccc(CN2c3c(cccc3)CC(C)C2)cc1 | 36 | 36 | [0.16721706 0.12773439 0.28164327 0.18671876] | [0.16417674 0.19931641 0.83525606 0.23671876] | 13C NMR | 100 MHz | CDCl3 | 19.0, 27.3, 36.5, 55.1, 56.8, 110.7, 115.8, 121.8, 126.5, 126.7, 127.1, 128.5, 129.1, 139.0, 145.1 | null | [(19.0, None, None), (27.3, None, None), (36.5, None, None), (55.1, None, None), (56.8, None, None), (110.7, None, None), (115.8, None, None), (121.8, None, None), (126.5, None, None), (126.7, None, None), (127.1, None, None), (128.5, None, None), (129.1, None, None), (139.0, None, None), (145.1, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | CCOC(=O)CC(c1ccccc1)c1ccccc1OC | 37 | 37 | [0.62132881 0.14511719 0.76615811 0.19863283] | [0.16362396 0.23164063 0.83580886 0.45703129] | 1H NMR | 400 MHz | CDCl3 | 1.09 (3H, t, J = 7.1 Hz), 2.97-3.09 (2H, m), 3.77 (3H, s), 4.01 (2H, q, J = 7.1 Hz), 4.94 (1H, t, J = 8.1 Hz), 6.82 (1H, d, J = 8.2 Hz), 6.87-6.90 (1H, m), 7.13-7.28 (7H, m) | null | [('t', ['7.1Hz'], '3H', 1.09, 1.09), ('m', [], '2H', 3.09, 2.97), ('s', [], '3H', 3.77, 3.77), ('q', ['7.1Hz'], '2H', 4.01, 4.01), ('t', ['8.1Hz'], '1H', 4.94, 4.94), ('d', ['8.2Hz'], '1H', 6.82, 6.82), ('m', [], '1H', 6.9, 6.87), ('m', [], '7H', 7.28, 7.13)] | 20 | 12 | 20 |
10.1002_anie.201705916 | CCOC(=O)CC(c1ccccc1)c1ccccc1OC | 37 | 37 | [0.62132881 0.14511719 0.76615811 0.19863283] | [0.16362396 0.23164063 0.83580886 0.45703129] | 13C NMR | 100 MHz | CDCl3 | 14.0, 39.7, 40.4, 55.4, 60.2, 110.8, 120.4, 126.1, 127.6, 127.8, 127.9, 128.2, 131.9, 143.2, 156.9, 172.1 | null | [(14.0, None, None), (39.7, None, None), (40.4, None, None), (55.4, None, None), (60.2, None, None), (110.8, None, None), (120.4, None, None), (126.1, None, None), (127.6, None, None), (127.8, None, None), (127.9, None, None), (128.2, None, None), (131.9, None, None), (143.2, None, None), (156.9, None, None), (172.1, N... | 18 | 16 | 16 |
10.1002_anie.201705916 | COc1ccccc1C(CCN=[N+]=[N-])c1ccccc1 | 37 | 37 | [0.16694067 0.65625 0.29850318 0.71093757] | [0.16472953 0.72226568 0.83580886 0.78476568] | 1H NMR | 400 MHz | CDCl3 | 2.26-2.32 (2H, m), 3.15-3.28 (2H, m), 3.78 (3H, s), 4.52 (1H, t, J = 7.9 Hz), 6.84 (1H, d, J = 8.3 Hz), 6.89-6.92 (1H, m), 7.15-7.27 (7H, m) | null | [('m', [], '2H', 2.32, 2.26), ('m', [], '2H', 3.28, 3.15), ('s', [], '3H', 3.78, 3.78), ('t', ['7.9Hz'], '1H', 4.52, 4.52), ('d', ['8.3Hz'], '1H', 6.84, 6.84), ('m', [], '1H', 6.92, 6.89), ('m', [], '7H', 7.27, 7.15)] | 17 | 11 | 17 |
10.1002_anie.201705916 | COc1ccccc1C(CCN=[N+]=[N-])c1ccccc1 | 37 | 37 | [0.16694067 0.65625 0.29850318 0.71093757] | [0.16472953 0.72226568 0.83580886 0.78476568] | 13C NMR | 100 MHz | CDCl3 | 33.8, 40.5, 49.9, 55.4, 110.8, 120.6, 126.2, 127.5, 127.6, 128.1, 128.3, 132.2, 143.5, 157.0 | null | [(33.8, None, None), (40.5, None, None), (49.9, None, None), (55.4, None, None), (110.8, None, None), (120.6, None, None), (126.2, None, None), (127.5, None, None), (127.6, None, None), (128.1, None, None), (128.3, None, None), (132.2, None, None), (143.5, None, None), (157.0, None, None)] | 16 | 14 | 14 |
10.1002_anie.201705916 | N(CCC(c1ccccc1)c1ccccc1OC)Cc1ccccc1 | 38 | 38 | [0.16721706 0.19921877 0.32558955 0.25781252] | [0.16472953 0.26953127 0.83580886 0.30781251] | 1H NMR | 400 MHz | CDCl3 | 1.43 (1H, brs), 2.23 (2H, dt, J = 7.2, 7.8 Hz), 2.61 (2H, t, J = 7.2 Hz), 3.72 (2H, s), 3.75 (3H, s), 4.49 (1H, t, J = 7.8 Hz), 6.81 (1H, d, J = 8.2 Hz), 6.88-6.91 (1H, m), 7.12-7.30 (12H, m) | null | [('brs', [], '1H', 1.43, 1.43), ('dt', ['7.2Hz', '7.8Hz'], '2H', 2.23, 2.23), ('t', ['7.2Hz'], '2H', 2.61, 2.61), ('s', [], '2H', 3.72, 3.72), ('s', [], '3H', 3.75, 3.75), ('t', ['7.8Hz'], '1H', 4.49, 4.49), ('d', ['8.2Hz'], '1H', 6.81, 6.81), ('m', [], '1H', 6.91, 6.88), ('m', [], '12H', 7.3, 7.12)] | 25 | 16 | 25 |
10.1002_anie.201705916 | N(CCC(c1ccccc1)c1ccccc1OC)Cc1ccccc1 | 38 | 38 | [0.16721706 0.19921877 0.32558955 0.25781252] | [0.16472953 0.26953127 0.83580886 0.30781251] | 13C NMR | 100 MHz | CDCl3 | 35.1, 40.9, 47.8, 53.8, 55.4, 110.6, 120.6, 125.8, 126.8, 127.1, 127.7, 128.0, 128.08, 128.12, 128.3, 133.2, 140.5, 144.7, 156.9 | null | [(35.1, None, None), (40.9, None, None), (47.8, None, None), (53.8, None, None), (55.4, None, None), (110.6, None, None), (120.6, None, None), (125.8, None, None), (126.8, None, None), (127.1, None, None), (127.7, None, None), (128.0, None, None), (128.08, None, None), (128.12, None, None), (128.3, None, None), (133.2,... | 23 | 19 | 19 |
10.1002_anie.201705916 | O(c1ccccc1CCC(N=[N+]=[N-])c1ccccc1)C | 39 | 39 | [0.59147852 0.40859376 0.7263577 0.46796879] | [0.16472953 0.49726567 0.83580886 0.67695317] | 1H NMR | 400 MHz | CDCl3 | 2.01-2.17 (2H, m), 2.60-2.76 (2H, m), 3.81 (3H, s), 4.38-4.41 (1H, m), 6.84 (1H, d, J = 8.2 Hz), 6.88 (1H, d, J = 7.4 Hz), 7.09 (1H, d, J = 7.3 Hz), 7.16-7.21 (1H, m), 7.30-7.34 (3H, m), 7.36-7.40 (2H, m) | null | [('m', [], '2H', 2.17, 2.01), ('m', [], '2H', 2.76, 2.6), ('s', [], '3H', 3.81, 3.81), ('m', [], '1H', 4.41, 4.38), ('d', ['8.2Hz'], '1H', 6.84, 6.84), ('d', ['7.4Hz'], '1H', 6.88, 6.88), ('d', ['7.3Hz'], '1H', 7.09, 7.09), ('m', [], '1H', 7.21, 7.16), ('m', [], '3H', 7.34, 7.3), ('m', [], '2H', 7.4, 7.36)] | 17 | 11 | 17 |
10.1002_anie.201705916 | O(c1ccccc1CCC(N=[N+]=[N-])c1ccccc1)C | 39 | 39 | [0.59147852 0.40859376 0.7263577 0.46796879] | [0.16472953 0.49726567 0.83580886 0.67695317] | 13C NMR | 100 MHz | CDCl3 | 27.3, 35.8, 55.2, 65.8, 110.3, 120.4, 127.0, 127.4, 128.2, 128.7, 129.3, 130.0, 139.8, 157.5 | null | [(27.3, None, None), (35.8, None, None), (55.2, None, None), (65.8, None, None), (110.3, None, None), (120.4, None, None), (127.0, None, None), (127.4, None, None), (128.2, None, None), (128.7, None, None), (129.3, None, None), (130.0, None, None), (139.8, None, None), (157.5, None, None)] | 16 | 14 | 14 |
10.1002_anie.201705916 | O(c1ccccc1CCC(NC)c1ccccc1)C | 40 | 40 | [0.64786244 0.16738283 0.8103808 0.22773438] | [0.16362396 0.25507813 0.83691442 0.50781254] | 1H NMR | 400 MHz | CDCl3 | 1.90-1.99 (1H, m), 2.04-2.13 (1H, m), 2.26 (3H, s), 2.43 (1H, brs), 2.47-2.61 (2H, m), 3.50 (1H, dd, J = 6.4, 7.4 Hz), 3.77 (3H, s), 6.81 (1H, d, J = 8.2 Hz), 6.84 (1H, dd, J = 7.4, 8.2 Hz), 7.05 (1H, d, J = 7.4 Hz), 7.15 (1H, dd, J = 8.2, 8.2 Hz), 7.24-7.37 (5H, m) | null | [('m', [], '1H', 1.99, 1.9), ('m', [], '1H', 2.13, 2.04), ('s', [], '3H', 2.26, 2.26), ('brs', [], '1H', 2.43, 2.43), ('m', [], '2H', 2.61, 2.47), ('dd', ['6.4Hz', '7.4Hz'], '1H', 3.5, 3.5), ('s', [], '3H', 3.77, 3.77), ('d', ['8.2Hz'], '1H', 6.81, 6.81), ('dd', ['7.4Hz', '8.2Hz'], '1H', 6.84, 6.84), ('d', ['7.4Hz'], '... | 21 | 13 | 21 |
10.1002_anie.201705916 | O(c1ccccc1CCC(NC)c1ccccc1)C | 40 | 40 | [0.64786244 0.16738283 0.8103808 0.22773438] | [0.16362396 0.25507813 0.83691442 0.50781254] | 13C NMR | 100 MHz | CDCl3 | 27.1, 34.0, 37.2, 55.2, 65.1, 110.2, 120.4, 127.1, 127.3, 127.6, 128.5, 129.8, 130.2, 142.7, 157.4 | null | [(27.1, None, None), (34.0, None, None), (37.2, None, None), (55.2, None, None), (65.1, None, None), (110.2, None, None), (120.4, None, None), (127.1, None, None), (127.3, None, None), (127.6, None, None), (128.5, None, None), (129.8, None, None), (130.2, None, None), (142.7, None, None), (157.4, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | c1(C2CCc3ccccc3N2C)ccccc1 | 40 | 40 | [0.16721706 0.72890626 0.27943213 0.78203128] | [0.16472953 0.79453131 0.83580886 0.83203132] | 1H NMR | 400 MHz | CDCl3 | 1.97-2.03 (1H, m), 2.14-2.22 (1H, m), 2.52-2.65 (2H, m), 2.86 (3H, s), 4.47 (1H, t, J = 4.7 Hz), 6.61-6.64 (1H, m), 6.66 (1H, d, J = 8.2 Hz), 6.97 (1H, d, J = 7.2 Hz), 7.12-7.18 (3H, m), 7.21-7.31 (3H, m) | null | [('m', [], '1H', 2.03, 1.97), ('m', [], '1H', 2.22, 2.14), ('m', [], '2H', 2.65, 2.52), ('s', [], '3H', 2.86, 2.86), ('t', ['4.7Hz'], '1H', 4.47, 4.47), ('m', [], '1H', 6.64, 6.61), ('d', ['8.2Hz'], '1H', 6.66, 6.66), ('d', ['7.2Hz'], '1H', 6.97, 6.97), ('m', [], '3H', 7.18, 7.12), ('m', [], '3H', 7.31, 7.21)] | 17 | 11 | 17 |
10.1002_anie.201705916 | c1(C2CCc3ccccc3N2C)ccccc1 | 40 | 40 | [0.16721706 0.72890626 0.27943213 0.78203128] | [0.16472953 0.79453131 0.83580886 0.83203132] | 13C NMR | 100 MHz | CDCl3 | 24.2, 30.2, 37.7, 63.3, 109.9, 115.6, 122.6, 126.5, 126.8, 127.3, 128.4 (overlapped), 144.3, 146.1 | null | [(24.2, None, None), (30.2, None, None), (37.7, None, None), (63.3, None, None), (109.9, None, None), (115.6, None, None), (122.6, None, None), (126.5, None, None), (126.8, None, None), (127.3, None, None), (128.4, None, None), (144.3, None, None), (146.1, None, None)] | 16 | 14 | 13 |
10.1002_anie.201705916 | C(c1cc2c(cc1-c1ccccc1OC)OCO2)=O | 41 | 41 | [0.66886822 0.53671877 0.81480308 0.6039063 ] | [0.16362396 0.64140628 0.83580886 0.84531256] | 1H NMR | 400 MHz | CDCl3 | 3.75 (3H, s), 6.06 (2H, d, J = 5.0 Hz), 6.78 (1H, s), 6.96 (1H, d, J = 8.3 Hz), 7.04 (1H, dd, J = 7.4, 8.4 Hz), 7.21 (1H, d, J = 7.4 Hz), 7.39 (1H, dd, J = 8.3, 8.4 Hz), 7.44 (1H, s), 9.57 (1H, s) | null | [('s', [], '3H', 3.75, 3.75), ('d', ['5.0Hz'], '2H', 6.06, 6.06), ('s', [], '1H', 6.78, 6.78), ('d', ['8.3Hz'], '1H', 6.96, 6.96), ('dd', ['7.4Hz', '8.4Hz'], '1H', 7.04, 7.04), ('d', ['7.4Hz'], '1H', 7.21, 7.21), ('dd', ['8.3Hz', '8.4Hz'], '1H', 7.39, 7.39), ('s', [], '1H', 7.44, 7.44), ('s', [], '1H', 9.57, 9.57)] | 12 | 9 | 12 |
10.1002_anie.201705916 | C(c1cc2c(cc1-c1ccccc1OC)OCO2)=O | 41 | 41 | [0.66886822 0.53671877 0.81480308 0.6039063 ] | [0.16362396 0.64140628 0.83580886 0.84531256] | 13C NMR | 100 MHz | CDCl3 | 55.4, 101.9, 105.7, 110.7, 110.8, 120.7, 126.4, 129.0, 129.9, 131.6, 139.2, 147.7, 152.1, 156.6, 190.9 | null | [(55.4, None, None), (101.9, None, None), (105.7, None, None), (110.7, None, None), (110.8, None, None), (120.7, None, None), (126.4, None, None), (129.0, None, None), (129.9, None, None), (131.6, None, None), (139.2, None, None), (147.7, None, None), (152.1, None, None), (156.6, None, None), (190.9, None, None)] | 15 | 15 | 15 |
10.1002_anie.201705916 | N(Cc1cc2c(cc1-c1ccccc1OC)OCO2)C | 42 | 42 | [0.60585086 0.33242189 0.75178577 0.41640626] | [0.16362396 0.44726566 0.8413367 0.69648442] | 1H NMR | 400 MHz | CDCl3 | 1.80 (1H, brs), 2.26 (3H, s), 3.39-3.49 (2H, m), 3.75 (3H, s), 5.96 (2H, s), 6.66 (1H, s), 6.95 (1H, d, J = 8.2 Hz), 6.98 (1H, dd, J = 7.4, 9.1 Hz), 6.99 (1H, s), 7.12 (1H, d, J = 7.4 Hz), 7.33 (1H, dd, J = 8.2, 9.1 Hz) | null | [('brs', [], '1H', 1.8, 1.8), ('s', [], '3H', 2.26, 2.26), ('m', [], '2H', 3.49, 3.39), ('s', [], '3H', 3.75, 3.75), ('s', [], '2H', 5.96, 5.96), ('s', [], '1H', 6.66, 6.66), ('d', ['8.2Hz'], '1H', 6.95, 6.95), ('dd', ['7.4Hz', '9.1Hz'], '1H', 6.98, 6.98), ('s', [], '1H', 6.99, 6.99), ('d', ['7.4Hz'], '1H', 7.12, 7.12)... | 17 | 11 | 17 |
10.1002_anie.201705916 | N(Cc1cc2c(cc1-c1ccccc1OC)OCO2)C | 42 | 42 | [0.60585086 0.33242189 0.75178577 0.41640626] | [0.16362396 0.44726566 0.8413367 0.69648442] | 13C NMR | 100 MHz | CDCl3 | 35.7, 53.1, 55.4, 101.0, 108.8, 110.3, 110.7, 120.5, 128.7, 129.8, 131.2 (overlapped), 132.1, 146.1, 147.0, 156.6 | null | [(35.7, None, None), (53.1, None, None), (55.4, None, None), (101.0, None, None), (108.8, None, None), (110.3, None, None), (110.7, None, None), (120.5, None, None), (128.7, None, None), (129.8, None, None), (131.2, None, None), (132.1, None, None), (146.1, None, None), (147.0, None, None), (156.6, None, None)] | 16 | 16 | 15 |
10.1002_anie.201705916 | CN1Cc2cc3c(cc2-c2ccccc21)OCO3 | 43 | 43 | [0.16721706 0.12773439 0.32337844 0.19218751] | [0.16417674 0.20332032 0.83580886 0.2419922 ] | 1H NMR | 400 MHz | CDCl3 | 2.89 (3H, s), 4.07 (2H, s), 5.95 (2H, s), 6.62 (1H, s), 6.73 (1H, d, J = 8.1 Hz), 6.83-6.87 (1H, m), 7.17-7.21 (2H, m), 7.54 (1H, d, J = 7.7 Hz) | null | [('s', [], '3H', 2.89, 2.89), ('s', [], '2H', 4.07, 4.07), ('s', [], '2H', 5.95, 5.95), ('s', [], '1H', 6.62, 6.62), ('d', ['8.1Hz'], '1H', 6.73, 6.73), ('m', [], '1H', 6.87, 6.83), ('m', [], '2H', 7.21, 7.17), ('d', ['7.7Hz'], '1H', 7.54, 7.54)] | 13 | 9 | 13 |
10.1002_anie.201705916 | CN1Cc2cc3c(cc2-c2ccccc21)OCO3 | 43 | 43 | [0.16721706 0.12773439 0.32337844 0.19218751] | [0.16417674 0.20332032 0.83580886 0.2419922 ] | 13C NMR | 100 MHz | CDCl3 | 38.5, 55.1, 100.9, 103.1, 106.1, 112.2, 118.7, 123.0, 123.6, 126.2, 127.2, 128.4, 146.5, 146.7, 147.5 | null | [(38.5, None, None), (55.1, None, None), (100.9, None, None), (103.1, None, None), (106.1, None, None), (112.2, None, None), (118.7, None, None), (123.0, None, None), (123.6, None, None), (126.2, None, None), (127.2, None, None), (128.4, None, None), (146.5, None, None), (146.7, None, None), (147.5, None, None)] | 15 | 15 | 15 |
10.1002_anie.201705916 | C(CCCc1ccccc1OC)#N | 43 | 43 | [0.69153232 0.72734378 0.82972822 0.76640628] | [0.16362396 0.79648443 0.83580886 0.85937507] | 1H NMR | 400 MHz | CDCl3 | 1.95 (2H, tt, J = 7.2, 7.3 Hz), 2.30 (2H, t, J = 7.2 Hz), 2.76 (2H, t, J = 7.3 Hz), 3.82 (3H, s), 6.85 (1H, d, J = 8.0 Hz), 6.89 (1H, dd, J = 7.4, 7.5 Hz), 7.11 (1H, d, J = 7.4 Hz), 7.21 (1H, dd, J = 7.5, 8.0 Hz) | null | [('tt', ['7.2Hz', '7.3Hz'], '2H', 1.95, 1.95), ('t', ['7.2Hz'], '2H', 2.3, 2.3), ('t', ['7.3Hz'], '2H', 2.76, 2.76), ('s', [], '3H', 3.82, 3.82), ('d', ['8.0Hz'], '1H', 6.85, 6.85), ('dd', ['7.4Hz', '7.5Hz'], '1H', 6.89, 6.89), ('d', ['7.4Hz'], '1H', 7.11, 7.11), ('dd', ['7.5Hz', '8.0Hz'], '1H', 7.21, 7.21)] | 13 | 8 | 13 |
10.1002_anie.201705916 | C(CCCc1ccccc1OC)#N | 43 | 43 | [0.69153232 0.72734378 0.82972822 0.76640628] | [0.16362396 0.79648443 0.83580886 0.85937507] | 13C NMR | 100 MHz | CDCl3 | 16.6, 25.4, 29.3, 55.1, 110.3, 119.8, 120.4, 127.8, 128.1, 130.1, 157.4 | null | [(16.6, None, None), (25.4, None, None), (29.3, None, None), (55.1, None, None), (110.3, None, None), (119.8, None, None), (120.4, None, None), (127.8, None, None), (128.1, None, None), (130.1, None, None), (157.4, None, None)] | 11 | 11 | 11 |
10.1002_anie.201705916 | N(CCCCc1ccccc1OC)Cc1ccccc1 | 44 | 44 | [0.16694067 0.55312501 0.34604256 0.59531252] | [0.16417674 0.60703127 0.83525606 0.64453125] | 13C NMR | 100 MHz | CDCl3 | 27.5, 29.9, 30.0, 49.4, 54.1, 55.2, 110.2, 120.3, 126.8, 126.9, 128.1, 128.3, 129.8, 130.9, 140.6, 157.4 | null | [(27.5, None, None), (29.9, None, None), (30.0, None, None), (49.4, None, None), (54.1, None, None), (55.2, None, None), (110.2, None, None), (120.3, None, None), (126.8, None, None), (126.9, None, None), (128.1, None, None), (128.3, None, None), (129.8, None, None), (130.9, None, None), (140.6, None, None), (157.4, No... | 18 | 16 | 16 |
10.1002_anie.201705916 | c1ccc(CN2CCCCc3ccccc32)cc1 | 45 | 45 | [0.16694067 0.12744142 0.26229584 0.1864258 ] | [0.16472953 0.19726564 0.83580886 0.23554688] | 13C NMR | 100 MHz | CDCl3 | 25.8, 30.0, 35.0, 53.4, 58.5, 117.6, 121.2, 126.6, 126.9, 128.25, 128.31, 129.9, 136.1, 139.9, 152.6 | null | [(25.8, None, None), (30.0, None, None), (35.0, None, None), (53.4, None, None), (58.5, None, None), (117.6, None, None), (121.2, None, None), (126.6, None, None), (126.9, None, None), (128.25, None, None), (128.31, None, None), (129.9, None, None), (136.1, None, None), (139.9, None, None), (152.6, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | N(CCOCc1ccccc1OC)Cc1ccccc1 | 46 | 46 | [0.16680247 0.60156254 0.34604256 0.64375004] | [0.16362396 0.65585943 0.83580886 0.69414065] | 1H NMR | 400 MHz | CDCl3 | 1.87 (1H, brs), 2.85 (2H, t, J = 5.0 Hz), 3.66 (2H, t, J = 5.0 Hz), 3.79 (3H, s), 3.81 (2H, s), 4.56 (2H, s), 6.85 (1H, d, J = 8.2 Hz), 6.92-6.96 (1H, m), 7.24-7.36 (7H, m) | null | [('brs', [], '1H', 1.87, 1.87), ('t', ['5.0Hz'], '2H', 2.85, 2.85), ('t', ['5.0Hz'], '2H', 3.66, 3.66), ('s', [], '3H', 3.79, 3.79), ('s', [], '2H', 3.81, 3.81), ('s', [], '2H', 4.56, 4.56), ('d', ['8.2Hz'], '1H', 6.85, 6.85), ('m', [], '1H', 6.96, 6.92), ('m', [], '7H', 7.36, 7.24)] | 21 | 13 | 21 |
10.1002_anie.201705916 | N(CCOCc1ccccc1OC)Cc1ccccc1 | 46 | 46 | [0.16680247 0.60156254 0.34604256 0.64375004] | [0.16362396 0.65585943 0.83580886 0.69414065] | 13C NMR | 100 MHz | CDCl3 | 48.9, 53.8, 55.3, 67.9, 69.7, 110.2, 120.4, 126.6, 126.8, 128.1, 128.3, 128.7, 129.1, 140.3, 157.2 | null | [(48.9, None, None), (53.8, None, None), (55.3, None, None), (67.9, None, None), (69.7, None, None), (110.2, None, None), (120.4, None, None), (126.6, None, None), (126.8, None, None), (128.1, None, None), (128.3, None, None), (128.7, None, None), (129.1, None, None), (140.3, None, None), (157.2, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | c1ccc(CN2CCOCc3ccccc32)cc1 | 47 | 47 | [0.16694067 0.1279297 0.26201944 0.18691408] | [0.16362396 0.19921877 0.83580886 0.23671876] | 1H NMR | 400 MHz | CDCl3 | 2.98 (2H, t, J = 4.3 Hz), 3.69 (2H, t, J = 4.3 Hz), 4.39 (2H, s), 4.69 (2H, s), 6.93 (1H, dd, J = 7.3, 7.4 Hz), 7.03 (1H, d, J = 7.9 Hz), 7.23-7.27 (3H, m), 7.33-7.34 (2H, m), 7.41-7.43 (2H, m) | null | [('t', ['4.3Hz'], '2H', 2.98, 2.98), ('t', ['4.3Hz'], '2H', 3.69, 3.69), ('s', [], '2H', 4.39, 4.39), ('s', [], '2H', 4.69, 4.69), ('dd', ['7.3Hz', '7.4Hz'], '1H', 6.93, 6.93), ('d', ['7.9Hz'], '1H', 7.03, 7.03), ('m', [], '3H', 7.27, 7.23), ('m', [], '2H', 7.34, 7.33), ('m', [], '2H', 7.43, 7.41)] | 17 | 11 | 17 |
10.1002_anie.201705916 | c1ccc(CN2CCOCc3ccccc32)cc1 | 47 | 47 | [0.16694067 0.1279297 0.26201944 0.18691408] | [0.16362396 0.19921877 0.83580886 0.23671876] | 13C NMR | 100 MHz | CDCl3 | 54.6, 57.8, 71.7, 74.1, 116.9, 121.1, 127.2, 128.4, 128.5, 128.7, 129.9, 131.9, 139.0, 152.4 | null | [(54.6, None, None), (57.8, None, None), (71.7, None, None), (74.1, None, None), (116.9, None, None), (121.1, None, None), (127.2, None, None), (128.4, None, None), (128.5, None, None), (128.7, None, None), (129.9, None, None), (131.9, None, None), (139.0, None, None), (152.4, None, None)] | 16 | 14 | 14 |
10.1002_anie.201705916 | O(c1ccccc1COC[C@@H]1CCCN1C(OC(C)(C)C)=O)C | 48 | 48 | [0.64067624 0.15703126 0.80098349 0.20859375] | [0.16362396 0.24218752 0.83580886 0.46914064] | 1H NMR | 400 MHz | CDCl3 | 1.44 (9H, s), 1.73-2.00 (4H, m), 3.34-3.67 (4H, m), 3.82 (3H, s), 3.93-4.04 (1H, m), 4.53-4.61 (2H, m), 6.85 (1H, d, J = 8.1 Hz), 6.94 (1H, dd, J = 7.2, 7.3 Hz), 7.23 (1H, dd, J = 7.2, 8.1 Hz), 7.35 (1H, d, J = 7.3 Hz) | null | [('s', [], '9H', 1.44, 1.44), ('m', [], '4H', 2.0, 1.73), ('m', [], '4H', 3.67, 3.34), ('s', [], '3H', 3.82, 3.82), ('m', [], '1H', 4.04, 3.93), ('m', [], '2H', 4.61, 4.53), ('d', ['8.1Hz'], '1H', 6.85, 6.85), ('dd', ['7.2Hz', '7.3Hz'], '1H', 6.94, 6.94), ('dd', ['7.2Hz', '8.1Hz'], '1H', 7.23, 7.23), ('d', ['7.3Hz'], '... | 27 | 12 | 27 |
10.1002_anie.201705916 | O(c1ccccc1COC[C@@H]1CCCN1)C | 48 | 48 | [0.60806203 0.72109376 0.76726372 0.77265629] | [0.16362396 0.80703126 0.83580886 0.87109382] | 13C NMR | 100 MHz | CDCl3 | 25.0, 27.7, 46.2, 55.1, 57.7, 67.8, 73.6, 110.0, 120.2, 126.6, 128.4, 128.7, 156.9 | null | [(25.0, None, None), (27.7, None, None), (46.2, None, None), (55.1, None, None), (57.7, None, None), (67.8, None, None), (73.6, None, None), (110.0, None, None), (120.2, None, None), (126.6, None, None), (128.4, None, None), (128.7, None, None), (156.9, None, None)] | 13 | 13 | 13 |
10.1002_anie.201705916 | c1ccc2c(c1)COC[C@@H]1CCCN21 | 49 | 49 | [0.16749345 0.48515628 0.27860295 0.54765628] | [0.16472953 0.56015627 0.83470331 0.59765629] | 1H NMR | 400 MHz | CDCl3 | 1.51-1.58 (1H, m), 1.86-2.00 (2H, m), 2.09-2.19 (1H, m), 3.07-3.14 (1H, m), 3.29-3.32 (2H, m), 3.40 (1H, dd, J = 10.1, 11.6 Hz), 3.93 (1H, dd, J = 2.4, 11.6 Hz), 4.42 (1H, d, J = 13.1 Hz), 4.77 (1H, d, J = 13.1 Hz), 6.84-6.89 (2H, m), 7.15 (1H, d, J = 7.3 Hz), 7.21-7.25 (1H, m) | null | [('m', [], '1H', 1.58, 1.51), ('m', [], '2H', 2.0, 1.86), ('m', [], '1H', 2.19, 2.09), ('m', [], '1H', 3.14, 3.07), ('m', [], '2H', 3.32, 3.29), ('dd', ['10.1Hz', '11.6Hz'], '1H', 3.4, 3.4), ('dd', ['2.4Hz', '11.6Hz'], '1H', 3.93, 3.93), ('d', ['13.1Hz'], '1H', 4.42, 4.42), ('d', ['13.1Hz'], '1H', 4.77, 4.77), ('m', []... | 15 | 10 | 15 |
10.1002_anie.201705916 | c1ccc2c(c1)COC[C@@H]1CCCN21 | 49 | 49 | [0.16749345 0.48515628 0.27860295 0.54765628] | [0.16472953 0.56015627 0.83470331 0.59765629] | 13C NMR | 100 MHz | CDCl3 | 23.7, 28.3, 51.6, 62.7, 74.5, 76.0, 115.1, 119.9, 128.5, 129.5, 130.1, 149.3 | null | [(23.7, None, None), (28.3, None, None), (51.6, None, None), (62.7, None, None), (74.5, None, None), (76.0, None, None), (115.1, None, None), (119.9, None, None), (128.5, None, None), (129.5, None, None), (130.1, None, None), (149.3, None, None)] | 12 | 12 | 12 |
10.1002_anie.201705916 | N(CCN(Cc1ccccc1OC)Cc1ccccc1)Cc1ccccc1 | 50 | 50 | [0.54062238 0.17714845 0.71972431 0.21894532] | [0.16362396 0.26738282 0.83636167 0.56875001] | 1H NMR | 400 MHz | CDCl3 | 1.95 (1H, brs), 2.64 (2H, t, J = 5.8 Hz), 2.71 (2H, t, J = 5.8 Hz), 3.57 (2H, s), 3.59 (2H, s), 3.62 (2H, s), 3.72 (3H, s), 6.83 (1H, d, J = 8.2 Hz), 6.92 (1H, dd, J = 7.4, 7.4 Hz), 7.20-7.32 (11H, m), 7.39 (1H, d, J = 7.6 Hz) | null | [('brs', [], '1H', 1.95, 1.95), ('t', ['5.8Hz'], '2H', 2.64, 2.64), ('t', ['5.8Hz'], '2H', 2.71, 2.71), ('s', [], '2H', 3.57, 3.57), ('s', [], '2H', 3.59, 3.59), ('s', [], '2H', 3.62, 3.62), ('s', [], '3H', 3.72, 3.72), ('d', ['8.2Hz'], '1H', 6.83, 6.83), ('dd', ['7.4Hz', '7.4Hz'], '1H', 6.92, 6.92), ('m', [], '11H', 7... | 28 | 17 | 28 |
10.1002_anie.201705916 | N(CCN(Cc1ccccc1OC)Cc1ccccc1)Cc1ccccc1 | 50 | 50 | [0.54062238 0.17714845 0.71972431 0.21894532] | [0.16362396 0.26738282 0.83636167 0.56875001] | 13C NMR | 100 MHz | CDCl3 | 46.8, 52.4, 53.3, 53.6, 55.2, 59.0, 110.3, 120.3, 126.71, 126.77, 127.6, 128.0, 128.1, 128.2, 128.3, 128.8, 130.4, 140.0, 140.7, 157.8 | null | [(46.8, None, None), (52.4, None, None), (53.3, None, None), (53.6, None, None), (55.2, None, None), (59.0, None, None), (110.3, None, None), (120.3, None, None), (126.71, None, None), (126.77, None, None), (127.6, None, None), (128.0, None, None), (128.1, None, None), (128.2, None, None), (128.3, None, None), (128.8, ... | 24 | 20 | 20 |
10.1002_anie.201705916 | c1ccc(CN2CCN(Cc3ccccc3)c3ccccc3C2)cc1 | 51 | 51 | [0.16721706 0.12773439 0.27722099 0.19921877] | [0.16417674 0.21132814 0.83525606 0.24921876] | 1H NMR | 400 MHz | CDCl3 | 2.76-2.78 (2H, m), 2.97-2.99 (2H, m), 3.59 (2H, s), 3.87 (2H, s), 4.36 (2H, s), 6.87-6.91 (1H, m), 6.99 (1H, d, J = 7.6 Hz), 7.03 (1H, dd, J = 1.6, 7.2 Hz), 7.19-7.23 (4H, m), 7.27-7.35 (5H, m), 7.42 (2H, d, J = 7.6 Hz) | null | [('m', [], '2H', 2.78, 2.76), ('m', [], '2H', 2.99, 2.97), ('s', [], '2H', 3.59, 3.59), ('s', [], '2H', 3.87, 3.87), ('s', [], '2H', 4.36, 4.36), ('m', [], '1H', 6.91, 6.87), ('d', ['7.6Hz'], '1H', 6.99, 6.99), ('dd', ['1.6Hz', '7.2Hz'], '1H', 7.03, 7.03), ('m', [], '4H', 7.23, 7.19), ('m', [], '5H', 7.35, 7.27), ('d',... | 24 | 15 | 24 |
10.1002_anie.201705916 | c1ccc(CN2CCN(Cc3ccccc3)c3ccccc3C2)cc1 | 51 | 51 | [0.16721706 0.12773439 0.27722099 0.19921877] | [0.16417674 0.21132814 0.83525606 0.24921876] | 13C NMR | 100 MHz | CDCl3 | 50.5, 56.5, 57.9, 58.7, 58.8, 116.7, 120.8, 126.9, 127.0, 128.0, 128.2, 128.3, 128.4, 129.0, 130.9, 131.0, 139.1, 139.2, 152.5 | null | [(50.5, None, None), (56.5, None, None), (57.9, None, None), (58.7, None, None), (58.8, None, None), (116.7, None, None), (120.8, None, None), (126.9, None, None), (127.0, None, None), (128.0, None, None), (128.2, None, None), (128.3, None, None), (128.4, None, None), (129.0, None, None), (130.9, None, None), (131.0, N... | 23 | 19 | 19 |
10.1002_anie.201705916 | COc1ccccc1COCCCN=[N+]=[N-] | 52 | 52 | [0.16680247 0.12734376 0.34383142 0.16777345] | [0.16417674 0.1794922 0.83636167 0.24121096] | 1H NMR | 400 MHz | CDCl3 | 1.89 (2H, tt, J = 6.0, 6.7 Hz), 3.42 (2H, t, J = 6.7 Hz), 3.59 (2H, t, J = 6.0 Hz), 3.83 (3H, s), 4.55 (2H, s), 6.87 (1H, d, J = 8.2 Hz), 6.97 (1H, dd, J = 7.4, 7.4 Hz), 7.28 (1H, dd, J = 7.4, 8.2 Hz), 7.35 (1H, d, J = 7.4 Hz) | null | [('tt', ['6.0Hz', '6.7Hz'], '2H', 1.89, 1.89), ('t', ['6.7Hz'], '2H', 3.42, 3.42), ('t', ['6.0Hz'], '2H', 3.59, 3.59), ('s', [], '3H', 3.83, 3.83), ('s', [], '2H', 4.55, 4.55), ('d', ['8.2Hz'], '1H', 6.87, 6.87), ('dd', ['7.4Hz', '7.4Hz'], '1H', 6.97, 6.97), ('dd', ['7.4Hz', '8.2Hz'], '1H', 7.28, 7.28), ('d', ['7.4Hz']... | 15 | 9 | 15 |
10.1002_anie.201705916 | COc1ccccc1COCCCN=[N+]=[N-] | 52 | 52 | [0.16680247 0.12734376 0.34383142 0.16777345] | [0.16417674 0.1794922 0.83636167 0.24121096] | 13C NMR | 100 MHz | CDCl3 | 29.2, 48.5, 55.3, 67.0, 67.7, 110.2, 120.4, 126.5, 128.7, 128.8, 157.1 | null | [(29.2, None, None), (48.5, None, None), (55.3, None, None), (67.0, None, None), (67.7, None, None), (110.2, None, None), (120.4, None, None), (126.5, None, None), (128.7, None, None), (128.8, None, None), (157.1, None, None)] | 11 | 11 | 11 |
10.1002_anie.201705916 | N(CCCOCc1ccccc1OC)Cc1ccccc1 | 52 | 52 | [0.16721706 0.43750004 0.36456081 0.47656254] | [0.16472953 0.48867189 0.83470331 0.5261719 ] | 1H NMR | 400 MHz | CDCl3 | 1.52 (1H, brs), 1.84 (2H, tt, J = 6.2, 6.8 Hz), 2.75 (2H, t, J = 6.8 Hz), 3.59 (2H, t, J = 6.2 Hz), 3.77 (2H, s), 3.79 (3H, s), 4.53 (2H, s), 6.84 (1H, d, J = 8.2 Hz), 6.93 (1H, dd, J = 7.4, 7.4 Hz), 7.21-7.26 (2H, m), 7.29-7.30 (4H, m), 7.34 (1H, d, J = 7.4 Hz) | null | [('brs', [], '1H', 1.52, 1.52), ('tt', ['6.2Hz', '6.8Hz'], '2H', 1.84, 1.84), ('t', ['6.8Hz'], '2H', 2.75, 2.75), ('t', ['6.2Hz'], '2H', 3.59, 3.59), ('s', [], '2H', 3.77, 3.77), ('s', [], '3H', 3.79, 3.79), ('s', [], '2H', 4.53, 4.53), ('d', ['8.2Hz'], '1H', 6.84, 6.84), ('dd', ['7.4Hz', '7.4Hz'], '1H', 6.93, 6.93), (... | 23 | 14 | 23 |
10.1002_anie.201705916 | N(CCCOCc1ccccc1OC)Cc1ccccc1 | 52 | 52 | [0.16721706 0.43750004 0.36456081 0.47656254] | [0.16472953 0.48867189 0.83470331 0.5261719 ] | 13C NMR | 100 MHz | CDCl3 | 30.0, 46.9, 54.0, 55.2, 67.6, 69.1, 110.1, 120.4, 126.7, 126.8, 128.0, 128.3, 128.5, 128.7, 140.5, 157.0 | null | [(30.0, None, None), (46.9, None, None), (54.0, None, None), (55.2, None, None), (67.6, None, None), (69.1, None, None), (110.1, None, None), (120.4, None, None), (126.7, None, None), (126.8, None, None), (128.0, None, None), (128.3, None, None), (128.5, None, None), (128.7, None, None), (140.5, None, None), (157.0, No... | 18 | 16 | 16 |
10.1002_anie.201705916 | c1ccc(CN2CCCOCc3ccccc32)cc1 | 52 | 52 | [0.16721706 0.74921879 0.26229584 0.81328128] | [0.16472953 0.82421882 0.83691442 0.86328132] | 1H NMR | 400 MHz | CDCl3 | 1.50 (2H, tt, J = 4.6, 6.2 Hz), 2.82 (2H, t, J = 6.2 Hz), 3.87 (2H, t, J = 4.6 Hz), 4.21 (2H, s), 4.75 (2H, s), 7.12 (1H, ddd, J = 1.4, 7.3, 7.4 Hz), 7.22-7.25 (1H, m), 7.29-7.37 (5H, m), 7.43-7.45 (2H, m) | null | [('tt', ['4.6Hz', '6.2Hz'], '2H', 1.5, 1.5), ('t', ['6.2Hz'], '2H', 2.82, 2.82), ('t', ['4.6Hz'], '2H', 3.87, 3.87), ('s', [], '2H', 4.21, 4.21), ('s', [], '2H', 4.75, 4.75), ('ddd', ['1.4Hz', '7.3Hz', '7.4Hz'], '1H', 7.12, 7.12), ('m', [], '1H', 7.25, 7.22), ('m', [], '5H', 7.37, 7.29), ('m', [], '2H', 7.45, 7.43)] | 19 | 12 | 19 |
10.1002_anie.201705916 | c1ccc(CN2CCCOCc3ccccc32)cc1 | 52 | 52 | [0.16721706 0.74921879 0.26229584 0.81328128] | [0.16472953 0.82421882 0.83691442 0.86328132] | 13C NMR | 100 MHz | CDCl3 | 30.1, 56.8, 60.3, 70.5, 71.3, 122.6, 124.9, 127.0, 128.3, 128.6, 129.5, 130.9, 138.0, 139.5, 150.7 | null | [(30.1, None, None), (56.8, None, None), (60.3, None, None), (70.5, None, None), (71.3, None, None), (122.6, None, None), (124.9, None, None), (127.0, None, None), (128.3, None, None), (128.6, None, None), (129.5, None, None), (130.9, None, None), (138.0, None, None), (139.5, None, None), (150.7, None, None)] | 17 | 15 | 15 |
10.1002_anie.201705916 | COc1ccccc1COCCOCCN=[N+]=[N-] | 53 | 53 | [0.16694067 0.72968754 0.33028823 0.77343757] | [0.16417674 0.78515632 0.83470331 0.84765632] | 13C NMR | 100 MHz | CDCl3 | 50.8, 55.3, 68.0, 69.8, 70.0, 70.7, 110.2, 120.4, 126.6, 128.6, 128.9, 157.1 | null | [(50.8, None, None), (55.3, None, None), (68.0, None, None), (69.8, None, None), (70.0, None, None), (70.7, None, None), (110.2, None, None), (120.4, None, None), (126.6, None, None), (128.6, None, None), (128.9, None, None), (157.1, None, None)] | 12 | 12 | 12 |
10.1002_anie.201705916 | N(CCOCCOCc1ccccc1OC)Cc1ccccc1 | 54 | 54 | [0.16666426 0.24687501 0.33001183 0.28671877] | [0.16472953 0.29882814 0.83470331 0.33632814] | 13C NMR | 100 MHz | CDCl3 | 48.7, 53.9, 55.3, 67.9, 69.6, 70.4, 70.6, 110.2, 120.4, 126.7, 126.8, 128.1, 128.3, 128.5, 128.8, 140.4, 157.1 | null | [(48.7, None, None), (53.9, None, None), (55.3, None, None), (67.9, None, None), (69.6, None, None), (70.4, None, None), (70.6, None, None), (110.2, None, None), (120.4, None, None), (126.7, None, None), (126.8, None, None), (128.1, None, None), (128.3, None, None), (128.5, None, None), (128.8, None, None), (140.4, Non... | 19 | 17 | 17 |
10.1002_anie.201705916 | c1ccc(CN2CCOCCOCc3ccccc32)cc1 | 54 | 54 | [0.16694067 0.53437504 0.29463368 0.58750002] | [0.16472953 0.59921877 0.83525606 0.68437503] | 13C NMR | 100 MHz | CDCl3 | 58.3, 58.9, 69.6, 69.8, 71.0, 72.3, 123.3, 124.6, 126.7, 128.1, 128.5, 129.0, 131.2, 136.1, 139.3, 151.3 | null | [(58.3, None, None), (58.9, None, None), (69.6, None, None), (69.8, None, None), (71.0, None, None), (72.3, None, None), (123.3, None, None), (124.6, None, None), (126.7, None, None), (128.1, None, None), (128.5, None, None), (129.0, None, None), (131.2, None, None), (136.1, None, None), (139.3, None, None), (151.3, No... | 18 | 16 | 16 |
10.1002_anie.201705916 | c1ccc2cc(N3CCCCC3)ccc2c1 | 55 | 55 | [0.65173191 0.17451173 0.73686062 0.27539064] | [0.16307118 0.29765626 0.83746723 0.57421879] | 1H NMR | 400 MHz | CDCl3 | 1.57-1.62 (2H, m), 1.71-1.77 (4H, m), 3.23 (4H, t, J = 5.6 Hz), 7.10 (1H, d, J = 2.3 Hz), 7.23-7.28 (2H, m), 7.34-7.38 (1H, m), 7.65-7.69 (3H, m) | null | [('m', [], '2H', 1.62, 1.57), ('m', [], '4H', 1.77, 1.71), ('t', ['5.6Hz'], '4H', 3.23, 3.23), ('d', ['2.3Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 7.28, 7.23), ('m', [], '1H', 7.38, 7.34), ('m', [], '3H', 7.69, 7.65)] | 17 | 10 | 17 |
10.1002_anie.201705916 | c1ccc2cc(N3CCCCC3)ccc2c1 | 55 | 55 | [0.65173191 0.17451173 0.73686062 0.27539064] | [0.16307118 0.29765626 0.83746723 0.57421879] | 13C NMR | 100 MHz | CDCl3 | 24.3, 25.9, 51.0, 110.3, 120.1, 123.0, 126.0, 126.6, 127.3, 128.3, 128.4, 134.7, 150.1 | null | [(24.3, None, None), (25.9, None, None), (51.0, None, None), (110.3, None, None), (120.1, None, None), (123.0, None, None), (126.0, None, None), (126.6, None, None), (127.3, None, None), (128.3, None, None), (128.4, None, None), (134.7, None, None), (150.1, None, None)] | 15 | 13 | 13 |
10.1002_anie.201705916 | c1ccc2cc(N3CCOCC3)ccc2c1 | 56 | 56 | [0.16666426 0.12773439 0.25068739 0.23144533] | [0.16417674 0.24433594 0.83580886 0.30527346] | 1H NMR | 300 MHz | CDCl3 | 3.25 (4H, t, J = 4.9 Hz), 3.90 (4H, t, J = 4.9 Hz), 7.10 (1H, d, J = 2.3 Hz), 7.24 (1H, dd, J = 2.5, 9.0 Hz), 7.27-7.32 (1H, m), 7.37-7.43 (1H, m), 7.68-7.75 (3H, m) | null | [('t', ['4.9Hz'], '4H', 3.25, 3.25), ('t', ['4.9Hz'], '4H', 3.9, 3.9), ('d', ['2.3Hz'], '1H', 7.1, 7.1), ('dd', ['2.5Hz', '9.0Hz'], '1H', 7.24, 7.24), ('m', [], '1H', 7.32, 7.27), ('m', [], '1H', 7.43, 7.37), ('m', [], '3H', 7.75, 7.68)] | 15 | 9 | 15 |
10.1002_anie.201705916 | c1ccc2cc(N3CCOCC3)ccc2c1 | 56 | 56 | [0.16666426 0.12773439 0.25068739 0.23144533] | [0.16417674 0.24433594 0.83580886 0.30527346] | 13C NMR | 75 MHz | CDCl3 | 49.8, 66.9, 110.1, 118.9, 123.5, 126.3, 126.7, 127.4, 128.7, 128.8, 134.5, 149.1 | null | [(49.8, None, None), (66.9, None, None), (110.1, None, None), (118.9, None, None), (123.5, None, None), (126.3, None, None), (126.7, None, None), (127.4, None, None), (128.7, None, None), (128.8, None, None), (134.5, None, None), (149.1, None, None)] | 14 | 12 | 12 |
10.1002_anie.201705916 | c1ccc2cc(N3CCCC3)ccc2c1 | 56 | 56 | [0.16652608 0.4558594 0.24336299 0.5542969 ] | [0.16362396 0.56562504 0.83525606 0.67343756] | 1H NMR | 400 MHz | CDCl3 | 2.02-2.05 (4H, m), 3.37-3.40 (4H, m), 6.74 (1H, d, J = 2.0 Hz), 6.98 (1H, dd, J = 2.4, 8.9 Hz), 7.12-7.16 (1H, m), 7.31-7.35 (1H, m), 7.61 (1H, d, J = 8.3 Hz), 7.65-7.69 (2H, m) | null | [('m', [], '4H', 2.05, 2.02), ('m', [], '4H', 3.4, 3.37), ('d', ['2.0Hz'], '1H', 6.74, 6.74), ('dd', ['2.4Hz', '8.9Hz'], '1H', 6.98, 6.98), ('m', [], '1H', 7.16, 7.12), ('m', [], '1H', 7.35, 7.31), ('d', ['8.3Hz'], '1H', 7.61, 7.61), ('m', [], '2H', 7.69, 7.65)] | 15 | 9 | 15 |
10.1002_anie.201705916 | c1ccc2cc(N3CCCC3)ccc2c1 | 56 | 56 | [0.16652608 0.4558594 0.24336299 0.5542969 ] | [0.16362396 0.56562504 0.83525606 0.67343756] | 13C NMR | 100 MHz | CDCl3 | 25.5, 47.8, 104.6, 115.7, 121.1, 125.7, 126.1, 126.2, 127.6, 128.7, 135.2, 145.9 | null | [(25.5, None, None), (47.8, None, None), (104.6, None, None), (115.7, None, None), (121.1, None, None), (125.7, None, None), (126.1, None, None), (126.2, None, None), (127.6, None, None), (128.7, None, None), (135.2, None, None), (145.9, None, None)] | 14 | 12 | 12 |
10.1002_anie.201705916 | c1ccc2cc(N3CCCCCC3)ccc2c1 | 57 | 57 | [0.16666426 0.12753907 0.25455686 0.23613282] | [0.16417674 0.24804689 0.83580886 0.3542969 ] | 1H NMR | 400 MHz | CDCl3 | 1.53-1.57 (4H, m), 1.84 (4H, m), 3.57 (4H, t, J = 5.9 Hz), 6.86 (1H, s), 7.09-7.15 (2H, m), 7.30-7.34 (1H, m), 7.59 (1H, d, J = 8.3 Hz), 7.63-7.67 (2H, m) | null | [('m', [], '4H', 1.57, 1.53), ('m', [], '4H', 1.84, 1.84), ('t', ['5.9Hz'], '4H', 3.57, 3.57), ('s', [], '1H', 6.86, 6.86), ('m', [], '2H', 7.15, 7.09), ('m', [], '1H', 7.34, 7.3), ('d', ['8.3Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.67, 7.63)] | 19 | 10 | 19 |
10.1002_anie.201705916 | c1ccc2cc(N3CCCCCC3)ccc2c1 | 57 | 57 | [0.16666426 0.12753907 0.25455686 0.23613282] | [0.16417674 0.24804689 0.83580886 0.3542969 ] | 13C NMR | 100 MHz | CDCl3 | 27.0, 27.8, 49.5, 104.5, 115.1, 121.2, 125.8, 126.06, 126.11, 127.4, 128.8, 135.4, 146.8 | null | [(27.0, None, None), (27.8, None, None), (49.5, None, None), (104.5, None, None), (115.1, None, None), (121.2, None, None), (125.8, None, None), (126.06, None, None), (126.11, None, None), (127.4, None, None), (128.8, None, None), (135.4, None, None), (146.8, None, None)] | 16 | 13 | 13 |
10.1002_anie.201705916 | c1ccc2c(N3CCCCC3)cccc2c1 | 57 | 57 | [0.16666426 0.51875004 0.28440718 0.57656251] | [0.16362396 0.58750002 0.83470331 0.64921878] | 1H NMR | 400 MHz | CDCl3 | 1.65 (2H, m), 1.81-1.86 (4H, m), 3.04 (4H, m), 7.04 (1H, d, J = 7.1 Hz), 7.35-7.48 (3H, m), 7.50 (1H, d, J = 8.2 Hz), 7.78-7.81 (1H, m), 8.18-8.20 (1H, m) | null | [('m', [], '2H', 1.65, 1.65), ('m', [], '4H', 1.86, 1.81), ('m', [], '4H', 3.04, 3.04), ('d', ['7.1Hz'], '1H', 7.04, 7.04), ('m', [], '3H', 7.48, 7.35), ('d', ['8.2Hz'], '1H', 7.5, 7.5), ('m', [], '1H', 7.81, 7.78), ('m', [], '1H', 8.2, 8.18)] | 17 | 10 | 17 |
10.1002_anie.201705916 | c1ccc2c(N3CCCCC3)cccc2c1 | 57 | 57 | [0.16666426 0.51875004 0.28440718 0.57656251] | [0.16362396 0.58750002 0.83470331 0.64921878] | 13C NMR | 100 MHz | CDCl3 | 24.6, 26.6, 54.6, 114.4, 122.9, 123.8, 125.1, 125.6, 125.8, 128.3, 129.1, 134.7, 151.1 | null | [(24.6, None, None), (26.6, None, None), (54.6, None, None), (114.4, None, None), (122.9, None, None), (123.8, None, None), (125.1, None, None), (125.6, None, None), (125.8, None, None), (128.3, None, None), (129.1, None, None), (134.7, None, None), (151.1, None, None)] | 15 | 13 | 13 |
10.1002_anie.201705916 | c1(-c2ccc(N3CCCCC3)cc2)ccccc1 | 58 | 58 | [0.16694067 0.12734376 0.32337844 0.15703126] | [0.16417674 0.16914063 0.83801998 0.23046877] | 1H NMR | 400 MHz | CDCl3 | 1.56-1.61 (2H, m), 1.69-1.74 (4H, m), 3.20 (4H, t, J = 5.4 Hz), 6.99 (2H, d, J = 8.7 Hz), 7.26 (1H, t, J = 7.4 Hz), 7.39 (2H, dd, J = 7.3, 7.4 Hz), 7.49 (2H, d, J = 8.7 Hz), 7.55 (2H, d, J = 7.3 Hz) | null | [('m', [], '2H', 1.61, 1.56), ('m', [], '4H', 1.74, 1.69), ('t', ['5.4Hz'], '4H', 3.2, 3.2), ('d', ['8.7Hz'], '2H', 6.99, 6.99), ('t', ['7.4Hz'], '1H', 7.26, 7.26), ('dd', ['7.3Hz', '7.4Hz'], '2H', 7.39, 7.39), ('d', ['8.7Hz'], '2H', 7.49, 7.49), ('d', ['7.3Hz'], '2H', 7.55, 7.55)] | 19 | 8 | 19 |
10.1002_anie.201705916 | c1(-c2ccc(N3CCCCC3)cc2)ccccc1 | 58 | 58 | [0.16694067 0.12734376 0.32337844 0.15703126] | [0.16417674 0.16914063 0.83801998 0.23046877] | 13C NMR | 100 MHz | CDCl3 | 24.3, 25.8, 50.4, 116.4, 126.2, 126.4, 127.6, 128.6, 131.6, 141.0, 151.4 | null | [(24.3, None, None), (25.8, None, None), (50.4, None, None), (116.4, None, None), (126.2, None, None), (126.4, None, None), (127.6, None, None), (128.6, None, None), (131.6, None, None), (141.0, None, None), (151.4, None, None)] | 17 | 11 | 11 |
10.1002_anie.201705916 | c1ccc(N2CCCCC2)cc1 | 58 | 58 | [0.16638788 0.42578129 0.28495996 0.45625001] | [0.16362396 0.46796879 0.83470331 0.52890627] | 1H NMR | 400 MHz | CDCl3 | 1.54-1.60 (2H, m), 1.67-1.74 (4H, m), 3.15 (4H, t, J = 5.5 Hz), 6.81 (1H, t, J = 7.3 Hz), 6.94 (2H, d, J = 7.9 Hz), 7.24 (2H, dd, J = 7.3, 7.9 Hz) | null | [('m', [], '2H', 1.6, 1.54), ('m', [], '4H', 1.74, 1.67), ('t', ['5.5Hz'], '4H', 3.15, 3.15), ('t', ['7.3Hz'], '1H', 6.81, 6.81), ('d', ['7.9Hz'], '2H', 6.94, 6.94), ('dd', ['7.3Hz', '7.9Hz'], '2H', 7.24, 7.24)] | 15 | 6 | 15 |
10.1002_anie.201705916 | c1ccc(N2CCCCC2)cc1 | 58 | 58 | [0.16638788 0.42578129 0.28495996 0.45625001] | [0.16362396 0.46796879 0.83470331 0.52890627] | 13C NMR | 100 MHz | CDCl3 | 24.3, 25.9, 50.7, 116.5, 119.2, 129.0, 152.3 | null | [(24.3, None, None), (25.9, None, None), (50.7, None, None), (116.5, None, None), (119.2, None, None), (129.0, None, None), (152.3, None, None)] | 11 | 7 | 7 |
10.1002_anie.201705916 | COc1cccc(N2CCCCC2)c1 | 59 | 59 | [0.16721706 0.12773439 0.31370473 0.17656251] | [0.16417674 0.18750002 0.83470331 0.24921876] | 1H NMR | 400 MHz | CDCl3 | 1.54-1.60 (2H, m), 1.66-1.72 (4H, m), 3.15 (4H, t, J = 5.4 Hz), 3.78 (3H, s), 6.37 (1H, dd, J = 2.2, 8.1 Hz), 6.47 (1H, dd, J = 2.0, 2.2 Hz), 6.55 (1H, dd, J = 2.0, 8.2 Hz), 7.14 (1H, dd, J = 8.1, 8.2 Hz) | null | [('m', [], '2H', 1.6, 1.54), ('m', [], '4H', 1.72, 1.66), ('t', ['5.4Hz'], '4H', 3.15, 3.15), ('s', [], '3H', 3.78, 3.78), ('dd', ['2.2Hz', '8.1Hz'], '1H', 6.37, 6.37), ('dd', ['2.0Hz', '2.2Hz'], '1H', 6.47, 6.47), ('dd', ['2.0Hz', '8.2Hz'], '1H', 6.55, 6.55), ('dd', ['8.1Hz', '8.2Hz'], '1H', 7.14, 7.14)] | 17 | 8 | 17 |
10.1002_anie.201705916 | COc1cccc(N2CCCCC2)c1 | 59 | 59 | [0.16721706 0.12773439 0.31370473 0.17656251] | [0.16417674 0.18750002 0.83470331 0.24921876] | 13C NMR | 100 MHz | CDCl3 | 24.3, 25.8, 50.5, 55.1, 102.7, 103.9, 109.3, 129.6, 153.6, 160.5 | null | [(24.3, None, None), (25.8, None, None), (50.5, None, None), (55.1, None, None), (102.7, None, None), (103.9, None, None), (109.3, None, None), (129.6, None, None), (153.6, None, None), (160.5, None, None)] | 12 | 10 | 10 |
10.1002_anie.201705916 | c1ccc(CN2c3ccccc3CC2c2ccccc2)cc1 | 61 | 61 | [0.16721706 0.1975586 0.28164327 0.26640626] | [0.16417674 0.27500002 0.83801998 0.43125002] | 1H NMR | 500 MHz | CDCl3 | 3.06 (1H , dd, J = 10.3, 15.7 Hz), 3.42 (1H, dd, J = 9.6, 15.7 Hz), 3.98 (1H, d, J = 15.8 Hz), 4.41 (1H, d, J = 15.8 Hz), 4.67 (1H, t, J = 9.8 Hz), 6.44 (1H, d, J = 7.8 Hz), 6.72 (1H, dd, J = 7.2, 7.5 Hz), 7.07 (1H, dd, J = 7.5, 7.8 Hz), 7.10 (1H, d, J = 7.2 Hz), 7.23-7.33 (6H, m), 7.36-7.39 (2H, m), 7.47 (2H, d, J = 8... | null | [('dd', ['10.3Hz', '15.7Hz'], '1H', 3.06, 3.06), ('dd', ['9.6Hz', '15.7Hz'], '1H', 3.42, 3.42), ('d', ['15.8Hz'], '1H', 3.98, 3.98), ('d', ['15.8Hz'], '1H', 4.41, 4.41), ('t', ['9.8Hz'], '1H', 4.67, 4.67), ('d', ['7.8Hz'], '1H', 6.44, 6.44), ('dd', ['7.2Hz', '7.5Hz'], '1H', 6.72, 6.72), ('dd', ['7.5Hz', '7.8Hz'], '1H',... | 19 | 13 | 19 |
10.1002_anie.201705916 | c1ccc(CN2c3ccccc3CC2c2ccccc2)cc1 | 61 | 61 | [0.16721706 0.1975586 0.28164327 0.26640626] | [0.16417674 0.27500002 0.83801998 0.43125002] | 13C NMR | 125 MHz | CDCl3 | 39.4, 50.9, 69.3, 107.4, 117.9, 124.1, 126.8, 127.5, 127.56 (overlapped), 127.64, 128.3, 128.4, 128.5, 138.3, 142.5, 152.3 | null | [(39.4, None, None), (50.9, None, None), (69.3, None, None), (107.4, None, None), (117.9, None, None), (124.1, None, None), (126.8, None, None), (127.5, None, None), (127.56, None, None), (127.64, None, None), (128.3, None, None), (128.4, None, None), (128.5, None, None), (138.3, None, None), (142.5, None, None), (152.... | 21 | 17 | 16 |
10.1002_anie.201705916 | c1ccc(CN2c3ccccc3CC2c2ccccc2)cc1 | 62 | 62 | [0.19872572 0.46523439 0.31259914 0.53320316] | [0.16362396 0.22890626 0.83580886 0.38671879] | 13C NMR | 125 MHz | CDCl3 | 29.6, 43.4, 60.3, 113.6, 117.2, 120.5, 126.4, 127.1, 127.2, 127.5, 127.6, 127.7, 128.7, 129.5, 141.2, 141.7, 144.3 | null | [(29.6, None, None), (43.4, None, None), (60.3, None, None), (113.6, None, None), (117.2, None, None), (120.5, None, None), (126.4, None, None), (127.1, None, None), (127.2, None, None), (127.5, None, None), (127.6, None, None), (127.7, None, None), (128.7, None, None), (129.5, None, None), (141.2, None, None), (141.7,... | 21 | 17 | 17 |
10.1002_anie.201705916 | c1(CNC(c2ccccc2)CCc2ccccc2OC)ccccc1 | 63 | 63 | [0.16638788 0.5105469 0.324484 0.5699219 ] | [0.16417674 0.5808594 0.83470331 0.61914062] | 13C NMR | 100 MHz | CDCl3 | 27.0, 38.1, 51.5, 55.1, 62.3, 110.1, 120.3, 126.7, 126.87, 126.92, 127.4, 128.1, 128.25, 128.29, 129.7, 130.4, 140.8, 144.3, 157.3 | null | [(27.0, None, None), (38.1, None, None), (51.5, None, None), (55.1, None, None), (62.3, None, None), (110.1, None, None), (120.3, None, None), (126.7, None, None), (126.87, None, None), (126.92, None, None), (127.4, None, None), (128.1, None, None), (128.25, None, None), (128.29, None, None), (129.7, None, None), (130.... | 23 | 19 | 19 |
10.1002_anie.201705916 | c1ccc(CN2c3ccccc3CCC2c2ccccc2)cc1 | 64 | 64 | [0.16694067 0.46484379 0.27970853 0.52968751] | [0.16472953 0.5386719 0.83580886 0.57929692] | 13C NMR | 100 MHz | CDCl3 | 23.5, 29.4, 52.8, 61.2, 110.3, 115.6, 122.1, 126.3, 126.70, 126.71, 126.9, 127.4, 128.4, 128.6, 128.8, 138.6, 144.0, 145.1 | null | [(23.5, None, None), (29.4, None, None), (52.8, None, None), (61.2, None, None), (110.3, None, None), (115.6, None, None), (122.1, None, None), (126.3, None, None), (126.7, None, None), (126.71, None, None), (126.9, None, None), (127.4, None, None), (128.4, None, None), (128.6, None, None), (128.8, None, None), (138.6,... | 22 | 18 | 18 |
10.1002_anie.201705916 | c1(CCCc2ccccc2OC)ccccc1 | 66 | 66 | [0.16749345 0.12851563 0.27998491 0.18652346] | [0.16528231 0.19775392 0.43227683 0.21171876] | 1H NMR | 400 MHz | CDCl3 | 1.88-1.96 (2H, m), 2.64-2.68 (4H, m), 3.79 (3H, s), 6.82 (1H, d, J = 8.0 Hz), 6.85-6.89 (1H, m), 7.10-7.20 (5H, m), 7.24-7.28 (2H, m) | null | [('m', [], '2H', 1.96, 1.88), ('m', [], '4H', 2.68, 2.64), ('s', [], '3H', 3.79, 3.79), ('d', ['8.0Hz'], '1H', 6.82, 6.82), ('m', [], '1H', 6.89, 6.85), ('m', [], '5H', 7.2, 7.1), ('m', [], '2H', 7.28, 7.24)] | 18 | 11 | 18 |
10.1002_anie.201705916 | c1(CCCc2ccccc2OC)ccccc1 | 66 | 66 | [0.16749345 0.12851563 0.27998491 0.18652346] | [0.16528231 0.19775392 0.43227683 0.21171876] | 13C NMR | 100 MHz | CDCl3 | 29.9, 31.3, 35.7, 55.2, 110.2, 120.3, 125.6, 126.9, 128.2, 128.4, 129.8, 130.7, 142.6, 157.5 | null | [(29.9, None, None), (31.3, None, None), (35.7, None, None), (55.2, None, None), (110.2, None, None), (120.3, None, None), (125.6, None, None), (126.9, None, None), (128.2, None, None), (128.4, None, None), (129.8, None, None), (130.7, None, None), (142.6, None, None), (157.5, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(Cc3ccccc3)c[n+]2CC=C)cc1)(=O)[O-] | 2 | 2 | [0.39767005 0.08496095 0.59705738 0.19296875] | [0.11488246 0.22343751 0.88039733 0.39609377] | 1H NMR | 500 MHz | DMSO-d6 | 8.47 (s, 1 H), 8.08 (app d, J = 9.2 Hz, 2 H), 7.97 (app d, J = 9.2 Hz, 2 H), 7.40-7.34 (m, 4 H), 7.33-7.26 (m, 1 H), 6.06-5.96 (m, 1 H), 5.28 (dd, J = 0.9, 10.3 Hz, 1 H), 5.16 (dd, J = 0.9, 17.2 Hz, 1 H), 5.03 (s, 2 H), 4.93 (d, J = 4.9 Hz, 2 H) | null | [('s', [], '1H', 8.47, 8.47), ('app d', ['9.2Hz'], '2H', 8.08, 8.08), ('app d', ['9.2Hz'], '2H', 7.97, 7.97), ('m', [], '4H', 7.4, 7.34), ('m', [], '1H', 7.33, 7.26), ('m', [], '1H', 6.06, 5.96), ('dd', ['0.9Hz', '10.3Hz'], '1H', 5.28, 5.28), ('dd', ['0.9Hz', '17.2Hz'], '1H', 5.16, 5.16), ('s', [], '2H', 5.03, 5.03), (... | 17 | 10 | 17 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(Cc3ccccc3)c[n+]2CC=C)cc1)(=O)[O-] | 2 | 2 | [0.39767005 0.08496095 0.59705738 0.19296875] | [0.11488246 0.22343751 0.88039733 0.39609377] | 13C NMR | 126 MHz | DMSO-d6 | 154.9, 140.9, 138.5, 136.8, 132.5, 128.6, 128.4, 127.8, 127.7, 123.8, 121.8, 118.6, 102.1, 51.3, 44.5 | null | [(154.9, None, None), (140.9, None, None), (138.5, None, None), (136.8, None, None), (132.5, None, None), (128.6, None, None), (128.4, None, None), (127.8, None, None), (127.7, None, None), (123.8, None, None), (121.8, None, None), (118.6, None, None), (102.1, None, None), (51.3, None, None), (44.5, None, None)] | 19 | 15 | 15 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(Cc3ccccc3)c[n+]2CCC)cc1)(=O)[O-] | 2 | 2 | [0.39822237 0.46953128 0.59705738 0.57734379] | [0.11488246 0.609375 0.88039733 0.78203128] | 13C NMR | 101 MHz | DMSO-d6 | 155.2, 141.0, 138.9, 136.9, 128.7, 128.6, 127.8, 127.8, 124.0, 121.8, 101.6, 51.1, 44.4, 21.8, 10.2 | null | [(155.2, None, None), (141.0, None, None), (138.9, None, None), (136.9, None, None), (128.7, None, None), (128.6, None, None), (127.8, None, None), (127.8, None, None), (124.0, None, None), (121.8, None, None), (101.6, None, None), (51.1, None, None), (44.4, None, None), (21.8, None, None), (10.2, None, None)] | 19 | 15 | 15 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(Cc3ccccc3)c[n+]2CCCC)cc1)(=O)[O-] | 3 | 3 | [0.39822237 0.08496095 0.59705738 0.20839845] | [0.11488246 0.24140626 0.88094957 0.44531254] | 1H NMR | 400 MHz | DMSO-d6 | 8.50 (s, 1 H), 8.11 (app d, J = 9.2 Hz, 2 H), 7.98 (app d, J = 9.2 Hz, 2 H), 7.40-7.25 (m, 5 H), 4.99 (s, 2 H), 4.28 (t, J = 7.0 Hz, 2 H), 1.61 (quin, J = 7.2 Hz, 2 H), 1.21 (qd, J = 7.4, 14.9 Hz, 2 H), 0.83 (t, J = 7.3 Hz, 3 H) | null | [('s', [], '1H', 8.5, 8.5), ('app d', ['9.2Hz'], '2H', 8.11, 8.11), ('app d', ['9.2Hz'], '2H', 7.98, 7.98), ('m', [], '5H', 7.4, 7.25), ('s', [], '2H', 4.99, 4.99), ('t', ['7.0Hz'], '2H', 4.28, 4.28), ('p', ['7.2Hz'], '2H', 1.61, 1.61), ('qd', ['7.4Hz', '14.9Hz'], '2H', 1.21, 1.21), ('t', ['7.3Hz'], '3H', 0.83, 0.83)] | 21 | 11 | 21 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(Cc3ccccc3)c[n+]2CCCC)cc1)(=O)[O-] | 3 | 3 | [0.39822237 0.08496095 0.59705738 0.20839845] | [0.11488246 0.24140626 0.88094957 0.44531254] | 13C NMR | 101 MHz | DMSO-d6 | 155.1, 140.9, 138.9, 136.8, 128.6, 128.5, 127.7, 127.7, 123.9, 121.6, 101.6, 49.3, 44.4, 30.5, 18.7, 13.3 | null | [(155.1, None, None), (140.9, None, None), (138.9, None, None), (136.8, None, None), (128.6, None, None), (128.5, None, None), (127.7, None, None), (127.7, None, None), (123.9, None, None), (121.6, None, None), (101.6, None, None), (49.3, None, None), (44.4, None, None), (30.5, None, None), (18.7, None, None), (13.3, N... | 20 | 16 | 16 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(Cc3ccccc3)c[n+]2Cc2ccc(F)cc2)cc1)(=O)[O-] | 4 | 4 | [0.39822237 0.55234377 0.59540041 0.70703132] | [0.11543478 0.73750004 0.87984499 0.84687504] | 1H NMR | 400 MHz | DMSO-d6 | 8.56 (s, 1 H), 8.03-7.97 (m, 2 H), 7.97-7.91 (m, 2 H), 7.42-7.35 (m, 4 H), 7.34-7.29 (m, 1 H), 7.27-7.21 (m, 2 H), 7.20-7.13 (m, 2 H), 5.55 (s, 2 H), 5.06 (s, 2 H) | null | [('s', [], '1H', 8.56, 8.56), ('m', [], '2H', 8.03, 7.97), ('m', [], '2H', 7.97, 7.91), ('m', [], '4H', 7.42, 7.35), ('m', [], '1H', 7.34, 7.29), ('m', [], '2H', 7.27, 7.21), ('m', [], '2H', 7.2, 7.13), ('s', [], '2H', 5.55, 5.55), ('s', [], '2H', 5.06, 5.06)] | 18 | 10 | 18 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(Cc3ccccc3)c[n+]2Cc2ccc(F)cc2)cc1)(=O)[O-] | 4 | 4 | [0.39822237 0.55234377 0.59540041 0.70703132] | [0.11543478 0.73750004 0.87984499 0.84687504] | 13C NMR | 101 MHz | DMSO-d6 | 161.7 (d, J = 245.3 Hz), 155.1, 140.9, 138.4, 136.7, 131.2, 129.2, 129.1, 128.7, 127.8, 127.7, 123.6, 121.8, 115.8, 115.6, 101.8, 51.8, 44.5 | null | [(161.7, 'd', 245.3), (155.1, None, None), (140.9, None, None), (138.4, None, None), (136.7, None, None), (131.2, None, None), (129.2, None, None), (129.1, None, None), (128.7, None, None), (127.8, None, None), (127.7, None, None), (123.6, None, None), (121.8, None, None), (115.8, None, None), (115.6, None, None), (101... | 23 | 17 | 18 |
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