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_adsc.202200980 | C[C@@](C)(O)C(=O)c1ccccc1 | 9 | 9 | [0.15133554 0.70078131 0.27560743 0.75703129] | [0.14802163 0.80078132 0.85112439 0.83515629] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 7.6 Hz, 2H), 7.55 (t, J = 7.3 Hz, 1H), 7.45 (t, J = 7.6 Hz, 2H), 4.13 (s, 1H), 1.61 (s, 6H) | null | [('d', ['7.6Hz'], '2H', 8.0, 8.0), ('t', ['7.3Hz'], '1H', 7.55, 7.55), ('t', ['7.6Hz'], '2H', 7.45, 7.45), ('s', [], '1H', 4.13, 4.13), ('s', [], '6H', 1.61, 1.61)] | 12 | 5 | 12 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCCCCC)cc1)(=O)[O-] | 4 | 4 | [0.13851103 0.67539069 0.33212318 0.72382817] | [0.08593751 0.73515628 0.90992657 0.83437502] | 1H NMR | 400 MHz | CDCl3 | 8.31 (d, J = 8.6 Hz, 2H), 8.18 (d, J = 8.7 Hz, 2H), 2.68-2.58 (m, 1H), 2.55 (d, J = 5.9 Hz, 1H), 2.27 (d, J = 3.6 Hz, 1H), 1.84 (d, J = 5.3 Hz, 1H), 1.53-1.42 (m, 3H), 1.40-1.33 (m, 2H), 1.30 (t, J = 5.5 Hz, 4H), 0.89 (t, J = 6.7 Hz, 3H) | null | [('d', ['8.6Hz'], '2H', 8.31, 8.31), ('d', ['8.7Hz'], '2H', 8.18, 8.18), ('m', [], '1H', 2.68, 2.58), ('d', ['5.9Hz'], '1H', 2.55, 2.55), ('d', ['3.6Hz'], '1H', 2.27, 2.27), ('d', ['5.3Hz'], '1H', 1.84, 1.84), ('m', [], '3H', 1.53, 1.42), ('m', [], '2H', 1.4, 1.33), ('t', ['5.5Hz'], '4H', 1.3, 1.3), ('t', ['6.7Hz'], '3... | 20 | 10 | 20 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCCCCC)cc1)(=O)[O-] | 4 | 4 | [0.13851103 0.67539069 0.33212318 0.72382817] | [0.08593751 0.73515628 0.90992657 0.83437502] | 13C NMR | 75 MHz | CDCl3 | 177.1, 150.2, 138.8, 130.0, 123.6, 39.2, 32.0, 32.0, 31.7, 28.9, 26.4, 22.5, 14.0 | null | [(177.1, None, None), (150.2, None, None), (138.8, None, None), (130.0, None, None), (123.6, None, None), (39.2, None, None), (32.0, None, None), (32.0, None, None), (31.7, None, None), (28.9, None, None), (26.4, None, None), (22.5, None, None), (14.0, None, None)] | 15 | 13 | 13 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCCCCCCC)cc1)(=O)[O-] | 4 | 5 | [0.13876379 0.85546883 0.3692785 0.90234383] | [0.08593751 0.06328125 0.91144307 0.16289064] | 1H NMR | 300 MHz | CDCl3 | 8.30 (d, J = 8.9 Hz, 2H), 8.19 (d, J = 8.9 Hz, 2H), 2.68-2.59 (m, 1H), 2.55 (d, J = 5.9 Hz, 1H), 2.28 (d, J = 3.7 Hz, 1H), 1.90-1.79 (m, 1H), 1.52-1.42 (m, 3H), 1.31 (d, J = 31.3 Hz, 10H), 0.88 (t, J = 6.8 Hz, 3H) | null | [('d', ['8.9Hz'], '2H', 8.3, 8.3), ('d', ['8.9Hz'], '2H', 8.19, 8.19), ('m', [], '1H', 2.68, 2.59), ('d', ['5.9Hz'], '1H', 2.55, 2.55), ('d', ['3.7Hz'], '1H', 2.28, 2.28), ('m', [], '1H', 1.9, 1.79), ('m', [], '3H', 1.52, 1.42), ('d', ['31.3Hz'], '10H', 1.31, 1.31), ('t', ['6.8Hz'], '3H', 0.88, 0.88)] | 24 | 12 | 24 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCCCCCCC)cc1)(=O)[O-] | 4 | 5 | [0.13876379 0.85546883 0.3692785 0.90234383] | [0.08593751 0.06328125 0.91144307 0.16289064] | 13C NMR | 75 MHz | CDCl3 | 177.1, 150.1, 138.7, 130.0, 123.6, 39.2, 32.0, 32.0, 31.8, 29.4, 29.2, 29.2, 26.5, 22.6, 14.1 | null | [(177.1, None, None), (150.1, None, None), (138.7, None, None), (130.0, None, None), (123.6, None, None), (39.2, None, None), (32.0, None, None), (32.0, None, None), (31.8, None, None), (29.4, None, None), (29.2, None, None), (29.2, None, None), (26.5, None, None), (22.6, None, None), (14.1, None, None)] | 17 | 15 | 15 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCCCCCCCCC)cc1)(=O)[O-] | 5 | 5 | [0.13661535 0.18457033 0.3841912 0.22988283] | [0.08644302 0.24082034 0.91043201 0.33925783] | 1H NMR | 300 MHz | CDCl3 | 8.35-8.23 (m, 2H), 8.21-8.11 (m, 2H), 2.61 (d, J = 3.5 Hz, 1H), 2.55 (d, J = 5.8 Hz, 1H), 2.27 (d, J = 3.5 Hz, 1H), 1.82 (dd, J = 13.2, 5.9 Hz, 1H), 1.44 (d, J = 5.2 Hz, 3H), 1.26 (s, 14H), 0.87 (d, J = 6.9 Hz, 3H) | null | [('m', [], '2H', 8.35, 8.23), ('m', [], '2H', 8.21, 8.11), ('d', ['3.5Hz'], '1H', 2.61, 2.61), ('d', ['5.8Hz'], '1H', 2.55, 2.55), ('d', ['3.5Hz'], '1H', 2.27, 2.27), ('dd', ['13.2Hz', '5.9Hz'], '1H', 1.82, 1.82), ('d', ['5.2Hz'], '3H', 1.44, 1.44), ('s', [], '14H', 1.26, 1.26), ('d', ['6.9Hz'], '3H', 0.87, 0.87)] | 28 | 14 | 28 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCCCCCCCCC)cc1)(=O)[O-] | 5 | 5 | [0.13661535 0.18457033 0.3841912 0.22988283] | [0.08644302 0.24082034 0.91043201 0.33925783] | 13C NMR | 75 MHz | CDCl3 | 177.1, 150.1, 138.7, 130.0, 123.6, 39.2, 32.0, 31.9, 31.9, 29.5, 29.5, 29.5, 29.3, 29.2, 26.5, 22.7, 14.1 | null | [(177.1, None, None), (150.1, None, None), (138.7, None, None), (130.0, None, None), (123.6, None, None), (39.2, None, None), (32.0, None, None), (31.9, None, None), (31.9, None, None), (29.5, None, None), (29.5, None, None), (29.5, None, None), (29.3, None, None), (29.2, None, None), (26.5, None, None), (22.7, None, N... | 19 | 17 | 17 |
10.1002_anie.202100668 | CCCCCCCCCCC1CN1C(=O)c1ccc(C(F)(F)F)cc1 | 5 | 5 | [0.13724725 0.36171877 0.38090535 0.40703128] | [0.08644302 0.41796879 0.91245414 0.51796877] | 1H NMR | 500 MHz | CDCl3 | 8.13 (d, J = 8.0 Hz, 2H), 7.72 (d, J = 8.1 Hz, 2H), 2.59 (d, J = 4.0 Hz, 1H), 2.52 (d, J = 5.9 Hz, 1H), 2.23 (d, J = 3.6 Hz, 1H), 1.84 (d, J = 5.2 Hz, 1H), 1.44 (d, J = 3.2 Hz, 3H), 1.26 (s, 14H), 0.88 (t, J = 6.7 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 8.13, 8.13), ('d', ['8.1Hz'], '2H', 7.72, 7.72), ('d', ['4.0Hz'], '1H', 2.59, 2.59), ('d', ['5.9Hz'], '1H', 2.52, 2.52), ('d', ['3.6Hz'], '1H', 2.23, 2.23), ('d', ['5.2Hz'], '1H', 1.84, 1.84), ('d', ['3.2Hz'], '3H', 1.44, 1.44), ('s', [], '14H', 1.26, 1.26), ('t', ['6.7Hz'], '3H', 0.88, 0.88)] | 28 | 14 | 28 |
10.1002_anie.202100668 | CCCCCCCCCCC1CN1C(=O)c1ccc(C(F)(F)F)cc1 | 5 | 5 | [0.13724725 0.36171877 0.38090535 0.40703128] | [0.08644302 0.41796879 0.91245414 0.51796877] | 13C NMR | 125 MHz | CDCl3 | 178.0, 136.6, 134.0 (q, J = 32.4 Hz), 129.4, 125.6 (q, J = 271.0 Hz), 125.4 (q, J = 3.6 Hz), 38.9, 32.1, 31.9, 31.8, 29.5, 29.5, 29.3, 29.2, 26.4, 22.6, 14.1 | null | [(178.0, None, None), (136.6, None, None), (134.0, 'q', 32.4), (129.4, None, None), (125.6, 'q', 271.0), (125.4, 'q', 3.6), (38.9, None, None), (32.1, None, None), (31.9, None, None), (31.8, None, None), (29.5, None, None), (29.5, None, None), (29.3, None, None), (29.2, None, None), (26.4, None, None), (22.6, None, Non... | 20 | 18 | 17 |
10.1002_anie.202100668 | CCCCCCCCCCC1CN1C(=O)c1ccc(F)cc1 | 5 | 5 | [0.13497243 0.53750002 0.37559744 0.58437502] | [0.08593751 0.59570316 0.91043201 0.69414066] | 1H NMR | 500 MHz | CDCl3 | 8.11-8.01 (m, 2H), 7.12 (t, J = 8.7 Hz, 2H), 2.58-2.52 (m, 1H), 2.49 (d, J = 5.9 Hz, 1H), 2.19 (d, J = 3.7 Hz, 1H), 1.88-1.79 (m, 1H), 1.49-1.39 (m, 3H), 1.37-1.20 (m, 14H), 0.88 (t, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 8.11, 8.01), ('t', ['8.7Hz'], '2H', 7.12, 7.12), ('m', [], '1H', 2.58, 2.52), ('d', ['5.9Hz'], '1H', 2.49, 2.49), ('d', ['3.7Hz'], '1H', 2.19, 2.19), ('m', [], '1H', 1.88, 1.79), ('m', [], '3H', 1.49, 1.39), ('m', [], '14H', 1.37, 1.2), ('t', ['7.0Hz'], '3H', 0.88, 0.88)] | 28 | 14 | 28 |
10.1002_anie.202100668 | CCCCCCCCCCC1CN1C(=O)c1ccc(F)cc1 | 5 | 5 | [0.13497243 0.53750002 0.37559744 0.58437502] | [0.08593751 0.59570316 0.91043201 0.69414066] | 13C NMR | 125 MHz | CDCl3 | 178.2, 166.5, 164.5, 131.6, 131.5, 129.8, 115.5, 115.4, 38.8, 32.1, 31.9, 31.7, 29.6, 29.5, 29.3, 26.5, 22.7, 14.1 | null | [(178.2, None, None), (166.5, None, None), (164.5, None, None), (131.6, None, None), (131.5, None, None), (129.8, None, None), (115.5, None, None), (115.4, None, None), (38.8, None, None), (32.1, None, None), (31.9, None, None), (31.7, None, None), (29.6, None, None), (29.5, None, None), (29.3, None, None), (26.5, None... | 19 | 17 | 18 |
10.1002_anie.202100668 | CCCCCCCCCCC1CN1C(=O)c1ccc(Cl)cc1 | 5 | 5 | [0.13762639 0.71640631 0.3882353 0.76171883] | [0.08593751 0.77343758 0.9089155 0.87343752] | 1H NMR | 300 MHz | CDCl3 | 7.96 (d, J = 8.5 Hz, 2H), 7.42 (d, J = 8.5 Hz, 2H), 2.54 (dd, J = 10.2, 4.4 Hz, 1H), 2.49 (d, J = 5.9 Hz, 1H), 2.19 (d, J = 3.6 Hz, 1H), 1.83 (d, J = 5.4 Hz, 1H), 1.49-1.40 (m, 3H), 1.26 (s, 14H), 0.88 (t, J = 6.7 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.96, 7.96), ('d', ['8.5Hz'], '2H', 7.42, 7.42), ('dd', ['10.2Hz', '4.4Hz'], '1H', 2.54, 2.54), ('d', ['5.9Hz'], '1H', 2.49, 2.49), ('d', ['3.6Hz'], '1H', 2.19, 2.19), ('d', ['5.4Hz'], '1H', 1.83, 1.83), ('m', [], '3H', 1.49, 1.4), ('s', [], '14H', 1.26, 1.26), ('t', ['6.7Hz'], '3H', 0.88, 0.88)... | 28 | 14 | 28 |
10.1002_anie.202100668 | CCCCCCCCCCC1CN1C(=O)c1ccc(Br)cc1 | 6 | 6 | [0.13737363 0.06308594 0.39935664 0.10966797] | [0.08593751 0.12021485 0.91397065 0.19931641] | 1H NMR | 400 MHz | CDCl3 | 7.92-7.87 (m, 2H), 7.63-7.56 (m, 2H), 2.55 (dt, J = 8.4, 3.5 Hz, 1H), 2.49 (d, J = 5.9 Hz, 1H), 2.19 (t, J = 5.0 Hz, 1H), 1.86-1.79 (m, 1H), 1.48-1.41 (m, 3H), 1.37-1.19 (m, 14H), 0.91-0.85 (m, 3H) | null | [('m', [], '2H', 7.92, 7.87), ('m', [], '2H', 7.63, 7.56), ('dt', ['8.4Hz', '3.5Hz'], '1H', 2.55, 2.55), ('d', ['5.9Hz'], '1H', 2.49, 2.49), ('t', ['5.0Hz'], '1H', 2.19, 2.19), ('m', [], '1H', 1.86, 1.79), ('m', [], '3H', 1.48, 1.41), ('m', [], '14H', 1.37, 1.19), ('m', [], '3H', 0.91, 0.85)] | 28 | 14 | 28 |
10.1002_anie.202100668 | CCCCCCCCCCC1CN1C(=O)c1ccc(Br)cc1 | 6 | 6 | [0.13737363 0.06308594 0.39935664 0.10966797] | [0.08593751 0.12021485 0.91397065 0.19931641] | 13C NMR | 100 MHz | CDCl3 | 178.4, 132.4, 131.7, 130.6, 127.6, 38.9, 32.1, 31.9, 31.7, 29.57, 29.5, 29.3, 26.5, 22.7, 14.1 | null | [(178.4, None, None), (132.4, None, None), (131.7, None, None), (130.6, None, None), (127.6, None, None), (38.9, None, None), (32.1, None, None), (31.9, None, None), (31.7, None, None), (29.57, None, None), (29.5, None, None), (29.3, None, None), (26.5, None, None), (22.7, None, None), (14.1, None, None)] | 19 | 17 | 15 |
10.1002_anie.202100668 | O=C(c1ccc([N+](=O)[O-])cc1)N1CC1c1ccc([N+](=O)[O-])cc1 | 6 | 6 | [0.13952207 0.21953126 0.3361673 0.28906252] | [0.08593751 0.29960939 0.91700376 0.37929689] | 1H NMR | 400 MHz | CDCl3 | 8.35-8.21 (m, 4H), 8.14 (d, J = 8.2 Hz, 2H), 7.59 (d, J = 8.2 Hz, 2H), 3.69 (dd, J = 5.9, 3.3 Hz, 1H), 3.11 (d, J = 6.2 Hz, 1H), 2.58 (d, J = 2.8 Hz, 1H) | null | [('m', [], '4H', 8.35, 8.21), ('d', ['8.2Hz'], '2H', 8.14, 8.14), ('d', ['8.2Hz'], '2H', 7.59, 7.59), ('dd', ['5.9Hz', '3.3Hz'], '1H', 3.69, 3.69), ('d', ['6.2Hz'], '1H', 3.11, 3.11), ('d', ['2.8Hz'], '1H', 2.58, 2.58)] | 11 | 6 | 11 |
10.1002_anie.202100668 | O=C(c1ccc([N+](=O)[O-])cc1)N1CC1c1ccc([N+](=O)[O-])cc1 | 6 | 6 | [0.13952207 0.21953126 0.3361673 0.28906252] | [0.08593751 0.29960939 0.91700376 0.37929689] | 13C NMR | 100 MHz | CDCl3 | 176.4, 150.6, 148.0, 143.8, 137.5, 130.2, 127.0, 124.3, 123.8, 39.1, 36.4 | null | [(176.4, None, None), (150.6, None, None), (148.0, None, None), (143.8, None, None), (137.5, None, None), (130.2, None, None), (127.0, None, None), (124.3, None, None), (123.8, None, None), (39.1, None, None), (36.4, None, None)] | 15 | 11 | 11 |
10.1002_anie.202100668 | O=C(c1ccc(Cl)cc1)N1CC1c1ccc([N+](=O)[O-])cc1 | 6 | 6 | [0.1405331 0.3994141 0.33869488 0.44453126] | [0.08644302 0.45585941 0.91144307 0.53554689] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 8.7 Hz, 2H), 7.90 (d, J = 8.6 Hz, 2H), 7.57 (d, J = 8.7 Hz, 2H), 7.39 (d, J = 8.6 Hz, 2H), 3.61 (dd, J = 6.2, 3.3 Hz, 1H), 3.05 (d, J = 6.3 Hz, 1H), 2.49 (d, J = 3.2 Hz, 1H) | null | [('d', ['8.7Hz'], '2H', 8.28, 8.28), ('d', ['8.6Hz'], '2H', 7.9, 7.9), ('d', ['8.7Hz'], '2H', 7.57, 7.57), ('d', ['8.6Hz'], '2H', 7.39, 7.39), ('dd', ['6.2Hz', '3.3Hz'], '1H', 3.61, 3.61), ('d', ['6.3Hz'], '1H', 3.05, 3.05), ('d', ['3.2Hz'], '1H', 2.49, 2.49)] | 11 | 6 | 11 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCCC(C)C)cc1)(=O)[O-] | 6 | 6 | [0.13724725 0.55546878 0.31973808 0.60234378] | [0.08669578 0.61289065 0.91194861 0.7128907 ] | 1H NMR | 400 MHz | CDCl3 | 8.30 (d, J = 8.2 Hz, 2H), 8.18 (d, J = 8.3 Hz, 2H), 2.63 (dd, J = 9.7, 5.7 Hz, 1H), 2.55 (d, J = 5.9 Hz, 1H), 2.27 (d, J = 3.6 Hz, 1H), 1.89-1.77 (m, 1H), 1.55 (dt, J = 13.3, 6.6 Hz, 1H), 1.50-1.37 (m, 3H), 1.26-1.21 (m, 2H), 0.90 (d, J = 6.6 Hz, 6H) | null | [('d', ['8.2Hz'], '2H', 8.3, 8.3), ('d', ['8.3Hz'], '2H', 8.18, 8.18), ('dd', ['9.7Hz', '5.7Hz'], '1H', 2.63, 2.63), ('d', ['5.9Hz'], '1H', 2.55, 2.55), ('d', ['3.6Hz'], '1H', 2.27, 2.27), ('m', [], '1H', 1.89, 1.77), ('dt', ['13.3Hz', '6.6Hz'], '1H', 1.55, 1.55), ('m', [], '3H', 1.5, 1.37), ('m', [], '2H', 1.26, 1.21)... | 20 | 9 | 20 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCCC(C)C)cc1)(=O)[O-] | 6 | 6 | [0.13724725 0.55546878 0.31973808 0.60234378] | [0.08669578 0.61289065 0.91194861 0.7128907 ] | 13C NMR | 100 MHz | CDCl3 | 177.1, 150.2, 138.8, 130.0, 123.6, 39.2, 38.5, 32.3, 32.0, 27.9, 24.3, 22.5 | null | [(177.1, None, None), (150.2, None, None), (138.8, None, None), (130.0, None, None), (123.6, None, None), (39.2, None, None), (38.5, None, None), (32.3, None, None), (32.0, None, None), (27.9, None, None), (24.3, None, None), (22.5, None, None)] | 15 | 12 | 12 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCCCn2c(=O)c(C)cn(C)c2=O)cc1)(=O)[O-] | 6 | 6 | [0.13396141 0.7414063 0.34273898 0.79453131] | [0.08593751 0.80468758 0.90992657 0.90468752] | 1H NMR | 400 MHz | CDCl3 | 8.30 (d, J = 8.5 Hz, 2H), 8.17 (d, J = 8.5 Hz, 2H), 6.99 (s, 1H), 4.04-3.89 (m, 2H), 3.36 (s, 3H), 2.68-2.58 (m, 1H), 2.54 (d, J = 5.9 Hz, 1H), 2.28 (d, J = 3.5 Hz, 1H), 1.92 (s, 3H), 1.73 (s, 1H), 1.73-1.64 (m, 2H), 1.48-1.58 (m, 3H) | null | [('d', ['8.5Hz'], '2H', 8.3, 8.3), ('d', ['8.5Hz'], '2H', 8.17, 8.17), ('s', [], '1H', 6.99, 6.99), ('m', [], '2H', 4.04, 3.89), ('s', [], '3H', 3.36, 3.36), ('m', [], '1H', 2.68, 2.58), ('d', ['5.9Hz'], '1H', 2.54, 2.54), ('d', ['3.5Hz'], '1H', 2.28, 2.28), ('s', [], '3H', 1.92, 1.92), ('s', [], '1H', 1.73, 1.73), ('m... | 22 | 11 | 22 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCCCn2c(=O)c(C)cn(C)c2=O)cc1)(=O)[O-] | 6 | 6 | [0.13396141 0.7414063 0.34273898 0.79453131] | [0.08593751 0.80468758 0.90992657 0.90468752] | 13C NMR | 100 MHz | CDCl3 | 177.1, 163.9, 151.7, 150.2, 139.2, 138.7, 130.1, 123.6, 109.7, 41.0, 38.9, 36.6, 32.0, 31.6, 27.1, 23.8, 13.0 | null | [(177.1, None, None), (163.9, None, None), (151.7, None, None), (150.2, None, None), (139.2, None, None), (138.7, None, None), (130.1, None, None), (123.6, None, None), (109.7, None, None), (41.0, None, None), (38.9, None, None), (36.6, None, None), (32.0, None, None), (31.6, None, None), (27.1, None, None), (23.8, Non... | 19 | 17 | 17 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCc2ccccc2)cc1)(=O)[O-] | 7 | 7 | [0.13800552 0.06328125 0.308364 0.11806641] | [0.08619026 0.12871095 0.91295958 0.228125 ] | 1H NMR | 400 MHz | CDCl3 | 8.22 (d, J = 8.7 Hz, 2H), 8.09 (d, J = 8.7 Hz, 2H), 7.22 (t, J = 7.5, 2H), 7.13 (t, J = 7.0 Hz, 3H), 2.73 (t, J = 7.7 Hz, 2H), 2.65-2.56 (m, 1H), 2.44 (d, J = 6.0 Hz, 1H), 2.17 (d, J = 3.7 Hz, 1H), 2.12-2.04 (m, 1H), 1.76-1.66 (m, 1H) | null | [('d', ['8.7Hz'], '2H', 8.22, 8.22), ('d', ['8.7Hz'], '2H', 8.09, 8.09), ('t', "['7.5Hz']", '2H', 7.22, 7.22), ('t', ['7.0Hz'], '3H', 7.13, 7.13), ('t', ['7.7Hz'], '2H', 2.73, 2.73), ('m', [], '1H', 2.65, 2.56), ('d', ['6.0Hz'], '1H', 2.44, 2.44), ('d', ['3.7Hz'], '1H', 2.17, 2.17), ('m', [], '1H', 2.12, 2.04), ('m', [... | 16 | 9 | 16 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)N2CC2CCc2ccccc2)cc1)(=O)[O-] | 7 | 7 | [0.13800552 0.06328125 0.308364 0.11806641] | [0.08619026 0.12871095 0.91295958 0.228125 ] | 13C NMR | 100 MHz | CDCl3 | 177.1, 150.3, 140.7, 138.6, 130.1, 128.6, 128.4, 126.3, 123.7, 38.4, 33.9, 32.9, 32.2 | null | [(177.1, None, None), (150.3, None, None), (140.7, None, None), (138.6, None, None), (130.1, None, None), (128.6, None, None), (128.4, None, None), (126.3, None, None), (123.7, None, None), (38.4, None, None), (33.9, None, None), (32.9, None, None), (32.2, None, None)] | 17 | 13 | 13 |
10.1002_anie.202100668 | FC(F)(F)c1ccc(C2=NCC(c3ccccc3)O2)cc1 | 7 | 7 | [0.13295038 0.24921876 0.23354781 0.33750002] | [0.08593751 0.34765629 0.91599269 0.42734377] | 1H NMR | 400 MHz | CDCl3 | 8.15 (d, J = 8.1 Hz, 2H), 7.70 (d, J = 8.2 Hz, 2H), 7.47-7.30 (m, 5H), 5.70 (dd, J = 10.1, 8.1 Hz, 1H), 4.52 (dd, J = 15.1, 10.2 Hz, 1H), 4.04 (dd, J = 15.1, 8.0 Hz, 1H) | null | [('d', ['8.1Hz'], '2H', 8.15, 8.15), ('d', ['8.2Hz'], '2H', 7.7, 7.7), ('m', [], '5H', 7.47, 7.3), ('dd', ['10.1Hz', '8.1Hz'], '1H', 5.7, 5.7), ('dd', ['15.1Hz', '10.2Hz'], '1H', 4.52, 4.52), ('dd', ['15.1Hz', '8.0Hz'], '1H', 4.04, 4.04)] | 12 | 7 | 12 |
10.1002_anie.202100668 | FC(F)(F)c1ccc(C2=NCC(c3ccccc3)O2)cc1 | 7 | 7 | [0.13295038 0.24921876 0.23354781 0.33750002] | [0.08593751 0.34765629 0.91599269 0.42734377] | 13C NMR | 100 MHz | CDCl3 | 162.8, 140.6, 133.1 (q, J = 32.3 Hz), 131.0, 128.9, 128.6, 128.5, 125.7, 125.4 (q, J = 3.7 Hz), 123.8 (q, J = 270.7 Hz), 81.5, 63.2 | null | [(162.8, None, None), (140.6, None, None), (133.1, 'q', 32.3), (131.0, None, None), (128.9, None, None), (128.6, None, None), (128.5, None, None), (125.7, None, None), (125.4, 'q', 3.7), (123.8, 'q', 270.7), (81.5, None, None), (63.2, None, None)] | 16 | 12 | 12 |
10.1002_anie.202100668 | Cc1ccc(C2CN=C(c3ccc(Cl)cc3)O2)cc1 | 7 | 7 | [0.13775277 0.44726566 0.30634193 0.50585941] | [0.08694853 0.51640628 0.91295958 0.59609377] | 1H NMR | 400 MHz | CDCl3 | 7.98-7.86 (m, 2H), 7.41-7.33 (m, 2H), 7.22 (d, J = 8.1 Hz, 2H), 7.17 (d, J = 8.1 Hz, 2H), 5.60 (dd, J = 10.0, 8.1 Hz, 1H), 4.42 (dd, J = 14.9, 10.1 Hz, 1H), 3.96 (dd, J = 14.9, 8.0 Hz, 1H), 2.33 (s, 3H) | null | [('m', [], '2H', 7.98, 7.86), ('m', [], '2H', 7.41, 7.33), ('d', ['8.1Hz'], '2H', 7.22, 7.22), ('d', ['8.1Hz'], '2H', 7.17, 7.17), ('dd', ['10.0Hz', '8.1Hz'], '1H', 5.6, 5.6), ('dd', ['14.9Hz', '10.1Hz'], '1H', 4.42, 4.42), ('dd', ['14.9Hz', '8.0Hz'], '1H', 3.96, 3.96), ('s', [], '3H', 2.33, 2.33)] | 14 | 7 | 14 |
10.1002_anie.202100668 | CC(C)(C)c1ccc(C2CN=C(c3ccc(Cl)cc3)O2)cc1 | 7 | 7 | [0.13295038 0.61562505 0.30583642 0.66718755] | [0.08694853 0.67812502 0.91295958 0.75781258] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 8.6 Hz, 2H), 7.39 (dd, J = 8.4, 7.1 Hz, 4H), 7.27 (d, J = 8.3 Hz, 2H), 5.62 (dd, J = 10.0, 8.1 Hz, 1H), 4.43 (dd, J = 14.9, 10.1 Hz, 1H), 4.00 (dd, J = 14.9, 8.1 Hz, 1H), 1.31 (s, 9H) | null | [('d', ['8.6Hz'], '2H', 7.94, 7.94), ('dd', ['8.4Hz', '7.1Hz'], '4H', 7.39, 7.39), ('d', ['8.3Hz'], '2H', 7.27, 7.27), ('dd', ['10.0Hz', '8.1Hz'], '1H', 5.62, 5.62), ('dd', ['14.9Hz', '10.1Hz'], '1H', 4.43, 4.43), ('dd', ['14.9Hz', '8.1Hz'], '1H', 4.0, 4.0), ('s', [], '9H', 1.31, 1.31)] | 20 | 7 | 20 |
10.1002_anie.202100668 | CC(C)(C)c1ccc(C2CN=C(c3ccc(Cl)cc3)O2)cc1 | 7 | 7 | [0.13295038 0.61562505 0.30583642 0.66718755] | [0.08694853 0.67812502 0.91295958 0.75781258] | 13C NMR | 125 MHz | CDCl3 | 163.2, 151.6, 137.7, 137.6, 129.7, 128.7, 126.3, 125.8, 125.7, 81.3, 63.0, 34.6, 31.3 | null | [(163.2, None, None), (151.6, None, None), (137.7, None, None), (137.6, None, None), (129.7, None, None), (128.7, None, None), (126.3, None, None), (125.8, None, None), (125.7, None, None), (81.3, None, None), (63.0, None, None), (34.6, None, None), (31.3, None, None)] | 19 | 13 | 13 |
10.1002_anie.202100668 | Clc1ccc(C2=NCC(c3ccc4ccccc4c3)O2)cc1 | 8 | 8 | [0.13952207 0.24609377 0.29977023 0.29765626] | [0.08669578 0.30898439 0.91599269 0.40859377] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 8.5 Hz, 2H), 7.92-7.73 (m, 4H), 7.53-7.45 (m, 2H), 7.40 (d, J = 8.6 Hz, 3H), 5.79 (dd, J = 10.0, 8.1 Hz, 1H), 4.51 (dd, J = 14.9, 10.2 Hz, 1H), 4.06 (dd, J = 15.0, 8.0 Hz, 1H) | null | [('d', ['8.5Hz'], '2H', 7.97, 7.97), ('m', [], '4H', 7.92, 7.73), ('m', [], '2H', 7.53, 7.45), ('d', ['8.6Hz'], '3H', 7.4, 7.4), ('dd', ['10.0Hz', '8.1Hz'], '1H', 5.79, 5.79), ('dd', ['14.9Hz', '10.2Hz'], '1H', 4.51, 4.51), ('dd', ['15.0Hz', '8.0Hz'], '1H', 4.06, 4.06)] | 14 | 11 | 14 |
10.1002_anie.202100668 | Clc1ccc(C2=NCC(c3ccc4ccccc4c3)O2)cc1 | 8 | 8 | [0.13952207 0.24609377 0.29977023 0.29765626] | [0.08669578 0.30898439 0.91599269 0.40859377] | 13C NMR | 125 MHz | CDCl3 | 163.3, 138.0, 137.7, 133.3, 133.2, 129.7, 129.1, 128.8, 128.0, 127.8, 126.6, 126.4, 126.2, 125.0, 123.3, 81.5, 63.2 | null | [(163.3, None, None), (138.0, None, None), (137.7, None, None), (133.3, None, None), (133.2, None, None), (129.7, None, None), (129.1, None, None), (128.8, None, None), (128.0, None, None), (127.8, None, None), (126.6, None, None), (126.4, None, None), (126.2, None, None), (125.0, None, None), (123.3, None, None), (81.... | 19 | 17 | 17 |
10.1002_anie.202100668 | [N+](c1ccc(C2=NCC3(O2)C2CC4CC(C2)CC3C4)cc1)(=O)[O-] | 8 | 8 | [0.13724725 0.72500002 0.300023 0.77421878] | [0.08644302 0.78437505 0.91093754 0.86250005] | 1H NMR | 400 MHz | CDCl3 | 8.26 (d, J = 8.8 Hz, 2H), 8.13 (d, J = 8.8 Hz, 2H), 3.90 (s, 2H), 2.26 (d, J = 12.4 Hz, 2H), 1.96-1.86 (m, 6H), 1.82-1.68 (m, 6H) | null | [('d', ['8.8Hz'], '2H', 8.26, 8.26), ('d', ['8.8Hz'], '2H', 8.13, 8.13), ('s', [], '2H', 3.9, 3.9), ('d', ['12.4Hz'], '2H', 2.26, 2.26), ('m', [], '6H', 1.96, 1.86), ('m', [], '6H', 1.82, 1.68)] | 20 | 7 | 20 |
10.1002_anie.202100668 | [N+](c1ccc(C2=NCC3(O2)C2CC4CC(C2)CC3C4)cc1)(=O)[O-] | 8 | 8 | [0.13724725 0.72500002 0.300023 0.77421878] | [0.08644302 0.78437505 0.91093754 0.86250005] | 13C NMR | 100 MHz | CDCl3 | 161.4, 149.3, 134.4, 129.0, 123.4, 91.3, 64.3, 37.1, 36.8, 34.5, 33.6, 26.7, 26.4 | null | [(161.4, None, None), (149.3, None, None), (134.4, None, None), (129.0, None, None), (123.4, None, None), (91.3, None, None), (64.3, None, None), (37.1, None, None), (36.8, None, None), (34.5, None, None), (33.6, None, None), (26.7, None, None), (26.4, None, None)] | 18 | 11 | 13 |
10.1002_anie.202100668 | [N+](c1ccc(C2=NCC(C)(CCc3ccccc3)O2)cc1)(=O)[O-] | 9 | 9 | [0.13497243 0.06279297 0.27348348 0.15654298] | [0.08593751 0.16796877 0.90992657 0.24804689] | 1H NMR | 400 MHz | CDCl3 | 8.28-8.22 (m, 2H), 8.11-8.04 (m, 2H), 7.31-7.24 (m, 2H), 7.19 (dd, J = 5.4, 2.4 Hz, 3H), 3.95 (d, J = 15.2 Hz, 1H), 3.82 (d, J = 15.1 Hz, 1H), 2.81-2.64 (m, 2H), 2.14-2.00 (m, 2H), 1.54 (s, 3H) | null | [('m', [], '2H', 8.28, 8.22), ('m', [], '2H', 8.11, 8.04), ('m', [], '2H', 7.31, 7.24), ('dd', ['5.4Hz', '2.4Hz'], '3H', 7.19, 7.19), ('d', ['15.2Hz'], '1H', 3.95, 3.95), ('d', ['15.1Hz'], '1H', 3.82, 3.82), ('m', [], '2H', 2.81, 2.64), ('m', [], '2H', 2.14, 2.0), ('s', [], '3H', 1.54, 1.54)] | 18 | 9 | 18 |
10.1002_anie.202100668 | [N+](c1ccc(C2=NCC(C)(CCc3ccccc3)O2)cc1)(=O)[O-] | 9 | 9 | [0.13497243 0.06279297 0.27348348 0.15654298] | [0.08593751 0.16796877 0.90992657 0.24804689] | 13C NMR | 100 MHz | CDCl3 | 161.6, 149.4, 141.4, 134.0, 129.1, 128.5, 128.3, 126.1, 123.5, 87.0, 65.7, 42.1, 30.2, 25.9 | null | [(161.6, None, None), (149.4, None, None), (141.4, None, None), (134.0, None, None), (129.1, None, None), (128.5, None, None), (128.3, None, None), (126.1, None, None), (123.5, None, None), (87.0, None, None), (65.7, None, None), (42.1, None, None), (30.2, None, None), (25.9, None, None)] | 18 | 14 | 14 |
10.1002_anie.202100668 | [N+](c1ccc(C2=NCC(C)(CCCCCCCCC)O2)cc1)(=O)[O-] | 9 | 9 | [0.14002758 0.27089845 0.33818937 0.34355472] | [0.08593751 0.35312502 0.91093754 0.43281251] | 1H NMR | 400 MHz | CDCl3 | 8.29 (d, J = 8.8 Hz, 2H), 8.15 (d, J = 8.7 Hz, 2H), 3.90 (d, J = 15.0 Hz, 1H), 3.78 (d, J = 14.9 Hz, 1H), 1.81-1.71 (m, 2H), 1.49 (s, 3H), 1.40-1.22 (m, 14H), 0.89 (t, J = 6.7 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 8.29, 8.29), ('d', ['8.7Hz'], '2H', 8.15, 8.15), ('d', ['15.0Hz'], '1H', 3.9, 3.9), ('d', ['14.9Hz'], '1H', 3.78, 3.78), ('m', [], '2H', 1.81, 1.71), ('s', [], '3H', 1.49, 1.49), ('m', [], '14H', 1.4, 1.22), ('t', ['6.7Hz'], '3H', 0.89, 0.89)] | 28 | 13 | 28 |
10.1002_anie.202100668 | [N+](c1ccc(C2=NCC(C)(CCCCCCCCC)O2)cc1)(=O)[O-] | 9 | 9 | [0.14002758 0.27089845 0.33818937 0.34355472] | [0.08593751 0.35312502 0.91093754 0.43281251] | 13C NMR | 100 MHz | CDCl3 | 161.6, 149.4, 134.2, 129.1, 123.5, 87.5, 65.6 40.4, 31.8, 29.8, 29.5, 29.5, 29.3, 25.8, 23.8, 22.7, 14.1 | null | [(161.6, None, None), (65.6, None, None), (149.4, None, None), (134.2, None, None), (129.1, None, None), (123.5, None, None), (87.5, None, None), (40.4, None, None), (31.8, None, None), (29.8, None, None), (29.5, None, None), (29.5, None, None), (29.3, None, None), (25.8, None, None), (23.8, None, None), (22.7, None, N... | 19 | 17 | 17 |
10.1002_anie.202100668 | C(c1ccc(C(=O)Nc2cn(-c3ccccc3)c3ccccc23)cc1)(F)(F)F | 9 | 9 | [0.13876379 0.45390628 0.28283549 0.55078129] | [0.08694853 0.56015627 0.91093754 0.66171881] | 1H NMR | 500 MHz | CDCl3 | 8.26 (s, 1H), 8.14 (s, 1H), 8.01 (d, J = 8.0 Hz, 2H), 7.72 (d, J = 8.0 Hz, 2H), 7.64 (d, J = 7.9 Hz, 1H), 7.59 (d, J = 8.3 Hz, 1H), 7.50 (d, J = 4.4 Hz, 4H), 7.39-7.32 (m, 1H), 7.30-7.24 (m, 1H), 7.19 (t, J = 7.5 Hz, 1H) | null | [('s', [], '1H', 8.26, 8.26), ('s', [], '1H', 8.14, 8.14), ('d', ['8.0Hz'], '2H', 8.01, 8.01), ('d', ['8.0Hz'], '2H', 7.72, 7.72), ('d', ['7.9Hz'], '1H', 7.64, 7.64), ('d', ['8.3Hz'], '1H', 7.59, 7.59), ('d', ['4.4Hz'], '4H', 7.5, 7.5), ('m', [], '1H', 7.39, 7.32), ('m', [], '1H', 7.3, 7.24), ('t', ['7.5Hz'], '1H', 7.1... | 15 | 11 | 15 |
10.1002_anie.202100668 | C(c1ccc(C(=O)Nc2cn(-c3ccccc3)c3ccccc23)cc1)(F)(F)F | 9 | 9 | [0.13876379 0.45390628 0.28283549 0.55078129] | [0.08694853 0.56015627 0.91093754 0.66171881] | 13C NMR | 125 MHz | CDCl3 | 163.7, 139.4, 137.8, 133.7, 133.3 (q, J = 32.5 Hz), 129.7, 127.6, 126.6, 125.8 (q, J = 3.7 Hz), 124.3, 123.7 (q, J = 270.9 Hz), 123.3, 121.9, 120.3, 119.6, 116.8, 115.7, 111.0 | null | [(163.7, None, None), (139.4, None, None), (137.8, None, None), (133.7, None, None), (133.3, 'q', 32.5), (129.7, None, None), (127.6, None, None), (126.6, None, None), (125.8, 'q', 3.7), (124.3, None, None), (123.7, 'q', 270.9), (123.3, None, None), (121.9, None, None), (120.3, None, None), (119.6, None, None), (116.8,... | 22 | 18 | 18 |
10.1002_anie.202100668 | O=C(Nc1cn(-c2ccccc2)c2ccccc12)c1ccc(Cl)cc1 | 9 | 9 | [0.13876379 0.68203127 0.27196692 0.77890631] | [0.08694853 0.79062506 0.91043201 0.89218756] | 1H NMR | 400 MHz | CDCl3 | 9.42 (s, 1H), 8.02 (s, 1H), 7.90 (d, J = 8.1 Hz, 2H), 7.79 (d, J = 7.9 Hz, 1H), 7.56 (d, J = 8.3 Hz, 1H), 7.50 (d, J = 4.4 Hz, 4H), 7.42 (d, J = 8.1 Hz, 2H), 7.34 (dt, J = 8.7, 4.3 Hz, 1H), 7.24 (t, J = 7.6 Hz, 1H), 7.17 (t, J = 7.5 Hz, 1H) | null | [('s', [], '1H', 9.42, 9.42), ('s', [], '1H', 8.02, 8.02), ('d', ['8.1Hz'], '2H', 7.9, 7.9), ('d', ['7.9Hz'], '1H', 7.79, 7.79), ('d', ['8.3Hz'], '1H', 7.56, 7.56), ('d', ['4.4Hz'], '4H', 7.5, 7.5), ('d', ['8.1Hz'], '2H', 7.42, 7.42), ('dt', ['8.7Hz', '4.3Hz'], '1H', 7.34, 7.34), ('t', ['7.6Hz'], '1H', 7.24, 7.24), ('t... | 15 | 11 | 15 |
10.1002_anie.202100668 | O=C(Nc1cn(-c2ccccc2)c2ccccc12)c1ccc(Cl)cc1 | 9 | 9 | [0.13876379 0.68203127 0.27196692 0.77890631] | [0.08694853 0.79062506 0.91043201 0.89218756] | 13C NMR | 100 MHz | CDCl3 | 165.1, 139.3, 137.5, 133.5, 132.7, 129.4, 128.7, 128.5, 126.2, 124.0, 122.9, 122.4, 119.9, 119.8, 117.7, 115.9, 110.4 | null | [(165.1, None, None), (139.3, None, None), (137.5, None, None), (133.5, None, None), (132.7, None, None), (129.4, None, None), (128.7, None, None), (128.5, None, None), (126.2, None, None), (124.0, None, None), (122.9, None, None), (122.4, None, None), (119.9, None, None), (119.8, None, None), (117.7, None, None), (115... | 21 | 17 | 17 |
10.1002_anie.202100668 | O=C(Nc1cn(-c2ccccc2)c2ccccc12)c1ccc2ccccc2c1 | 10 | 10 | [0.1375 0.06308594 0.28612134 0.15976564] | [0.08619026 0.17089846 0.91295958 0.26972657] | 1H NMR | 500 MHz | CDCl3 | 8.41 (s, 1H), 8.34 (s, 1H), 8.22 (s, 1H), 7.99-7.84 (m, 4H), 7.70 (d, J = 7.9 Hz, 1H), 7.63-7.46 (m, 7H), 7.34 (t, J = 6.7 Hz, 1H), 7.29-7.24 (m, 1H), 7.21 (t, J = 7.4 Hz, 1H) | null | [('s', [], '1H', 8.41, 8.41), ('s', [], '1H', 8.34, 8.34), ('s', [], '1H', 8.22, 8.22), ('m', [], '4H', 7.99, 7.84), ('d', ['7.9Hz'], '1H', 7.7, 7.7), ('m', [], '7H', 7.63, 7.46), ('t', ['6.7Hz'], '1H', 7.34, 7.34), ('m', [], '1H', 7.29, 7.24), ('t', ['7.4Hz'], '1H', 7.21, 7.21)] | 18 | 16 | 18 |
10.1002_anie.202100668 | O=C(Nc1cn(-c2ccccc2)c2ccccc12)c1ccc2ccccc2c1 | 10 | 10 | [0.1375 0.06308594 0.28612134 0.15976564] | [0.08619026 0.17089846 0.91295958 0.26972657] | 13C NMR | 125 MHz | CDCl3 | 165.0, 139.5, 134.8, 133.6, 132.7, 131.7, 129.6, 128.7, 127.5, 126.9, 126.4, 124.3, 123.2, 122.1, 120.2, 119.3, 116.9, 116.3, 111.0 | null | [(165.0, None, None), (139.5, None, None), (134.8, None, None), (133.6, None, None), (132.7, None, None), (131.7, None, None), (129.6, None, None), (128.7, None, None), (127.5, None, None), (126.9, None, None), (126.4, None, None), (124.3, None, None), (123.2, None, None), (122.1, None, None), (120.2, None, None), (119... | 25 | 23 | 19 |
10.1002_anie.202100668 | [N+](c1ccc2c(c1)c(NC(=O)c1ccc(Cl)cc1)cn2-c1ccccc1)(=O)[O-] | 10 | 10 | [0.1405331 0.29218751 0.308364 0.38906252] | [0.08694853 0.40039066 0.90992657 0.48007815] | 1H NMR | 400 MHz | DMSO-d6 | 10.79 (s, 1H), 9.28 (d, J = 2.2 Hz, 1H), 8.36 (s, 1H), 8.09-8.05 (m, 3H), 7.76-7.57 (m, 7H), 7.55-7.43 (m, 1H) | null | [('s', [], '1H', 10.79, 10.79), ('d', ['2.2Hz'], '1H', 9.28, 9.28), ('s', [], '1H', 8.36, 8.36), ('m', [], '3H', 8.09, 8.05), ('m', [], '7H', 7.76, 7.57), ('m', [], '1H', 7.55, 7.43)] | 14 | 10 | 14 |
10.1002_anie.202100668 | [N+](c1ccc2c(c1)c(NC(=O)c1ccc(Cl)cc1)cn2-c1ccccc1)(=O)[O-] | 10 | 10 | [0.1405331 0.29218751 0.308364 0.38906252] | [0.08694853 0.40039066 0.90992657 0.48007815] | 13C NMR | 100 MHz | DMSO-d6 | 164.3, 141.0, 138.0, 136.5, 135.3, 133.0, 130.2, 130.0, 128.5, 127.7, 124.4, 121.9, 121.4, 119.1, 118.2, 117.4, 111.0 | null | [(164.3, None, None), (141.0, None, None), (138.0, None, None), (136.5, None, None), (135.3, None, None), (133.0, None, None), (130.2, None, None), (130.0, None, None), (128.5, None, None), (127.7, None, None), (124.4, None, None), (121.9, None, None), (121.4, None, None), (119.1, None, None), (118.2, None, None), (117... | 21 | 17 | 17 |
10.1002_anie.202100668 | COc1ccc2c(c1)c(NC(=O)c1ccc(Cl)cc1)cn2-c1ccccc1 | 10 | 10 | [0.13800552 0.50078128 0.30735295 0.59765629] | [0.08694853 0.6085938 0.91295958 0.70937502] | 1H NMR | 400 MHz | DMSO-d6 | 10.41 (s, 1H), 8.13 (s, 1H), 8.04 (d, J = 8.5 Hz, 2H), 7.69-7.60 (m, 4H), 7.57 (d, J = 4.3 Hz, 3H), 7.49 (d, J = 9.0 Hz, 1H), 7.37 (dd, J = 8.6, 4.2 Hz, 1H), 6.88 (dd, J = 9.0, 2.3 Hz, 1H), 3.82 (s, 3H) | null | [('s', [], '1H', 10.41, 10.41), ('s', [], '1H', 8.13, 8.13), ('d', ['8.5Hz'], '2H', 8.04, 8.04), ('m', [], '4H', 7.69, 7.6), ('d', ['4.3Hz'], '3H', 7.57, 7.57), ('d', ['9.0Hz'], '1H', 7.49, 7.49), ('dd', ['8.6Hz', '4.2Hz'], '1H', 7.37, 7.37), ('dd', ['9.0Hz', '2.3Hz'], '1H', 6.88, 6.88), ('s', [], '3H', 3.82, 3.82)] | 17 | 11 | 17 |
10.1002_anie.202100668 | COc1ccc2c(c1)c(NC(=O)c1ccc(Cl)cc1)cn2-c1ccccc1 | 10 | 10 | [0.13800552 0.50078128 0.30735295 0.59765629] | [0.08694853 0.6085938 0.91295958 0.70937502] | 13C NMR | 100 MHz | DMSO-d6 | 164.1, 153.9, 139.2, 137.8, 136.2, 133.5, 130.0, 129.9, 128.5, 128.0, 126.1, 123.3, 123.1, 119.7, 117.0, 113.2, 111.3, 101.2, 55.6 | null | [(164.1, None, None), (153.9, None, None), (139.2, None, None), (137.8, None, None), (136.2, None, None), (133.5, None, None), (130.0, None, None), (129.9, None, None), (128.5, None, None), (128.0, None, None), (126.1, None, None), (123.3, None, None), (123.1, None, None), (119.7, None, None), (117.0, None, None), (113... | 22 | 18 | 19 |
10.1002_anie.202100668 | O(c1ccc2c(c1)c(NC(=O)c1ccc(Cl)cc1)cn2-c1ccc(C)cc1)C | 10 | 10 | [0.14028034 0.73125003 0.30962778 0.84218752] | [0.08644302 0.85312506 0.90942104 0.91250002] | 1H NMR | 400 MHz | DMSO-d6 | 10.34 (s, 1H), 8.08 (s, 1H), 8.04 (d, J = 8.5 Hz, 2H), 7.60 (dd, J = 5.6, 2.8 Hz, 3H), 7.45-7.42 (m, 3H), 7.36 (d, J = 8.1 Hz, 2H), 6.85 (dd, J = 9.0, 2.3 Hz, 1H), 3.83 (s, 3H), 2.39 (s, 3H) | null | [('s', [], '1H', 10.34, 10.34), ('s', [], '1H', 8.08, 8.08), ('d', ['8.5Hz'], '2H', 8.04, 8.04), ('dd', ['5.6Hz', '2.8Hz'], '3H', 7.6, 7.6), ('m', [], '3H', 7.45, 7.42), ('d', ['8.1Hz'], '2H', 7.36, 7.36), ('dd', ['9.0Hz', '2.3Hz'], '1H', 6.85, 6.85), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 2.39, 2.39)] | 19 | 11 | 19 |
10.1002_anie.202100668 | O(c1ccc2c(c1)c(NC(=O)c1ccc(Cl)cc1)cn2-c1ccc(C)cc1)C | 10 | 10 | [0.14028034 0.73125003 0.30962778 0.84218752] | [0.08644302 0.85312506 0.90942104 0.91250002] | 13C NMR | 150 MHz | DMSO-d6 | 164.0, 153.7, 136.8, 136.3, 135.4, 133.3, 130.2, 129.7, 128.3, 128.2, 123.2, 122.7, 119.7, 116.6, 112.9, 111.0, 101.0, 55.5, 20.6 | null | [(164.0, None, None), (153.7, None, None), (136.8, None, None), (136.3, None, None), (135.4, None, None), (133.3, None, None), (130.2, None, None), (129.7, None, None), (128.3, None, None), (128.2, None, None), (123.2, None, None), (122.7, None, None), (119.7, None, None), (116.6, None, None), (112.9, None, None), (111... | 23 | 19 | 19 |
10.1002_anie.202100668 | O=[N+]([O-])c1ccc(-n2cc(NC(=O)c3ccc(Cl)cc3)c3ccccc23)cc1 | 11 | 11 | [0.13876379 0.12109376 0.27221969 0.23554688] | [0.08694853 0.24765627 0.90992657 0.34765629] | 1H NMR | 400 MHz | DMSO-d6 | 10.55 (s, 1H), 8.48-8.35 (m, 2H), 8.29 (s, 1H), 8.10 (d, J = 7.9 Hz, 1H), 8.05 (d, J = 8.5 Hz, 2H), 7.96-7.88 (m, 2H), 7.78 (d, J = 8.3 Hz, 1H), 7.63 (d, J = 8.5 Hz, 2H), 7.36-7.30 (m, 1H), 7.26 (t, J = 7.5 Hz, 1H) | null | [('s', [], '1H', 10.55, 10.55), ('m', [], '2H', 8.48, 8.35), ('s', [], '1H', 8.29, 8.29), ('d', ['7.9Hz'], '1H', 8.1, 8.1), ('d', ['8.5Hz'], '2H', 8.05, 8.05), ('m', [], '2H', 7.96, 7.88), ('d', ['8.3Hz'], '1H', 7.78, 7.78), ('d', ['8.5Hz'], '2H', 7.63, 7.63), ('m', [], '1H', 7.36, 7.3), ('t', ['7.5Hz'], '1H', 7.26, 7.... | 14 | 10 | 14 |
10.1002_anie.202100668 | O=[N+]([O-])c1ccc(-n2cc(NC(=O)c3ccc(Cl)cc3)c3ccccc23)cc1 | 11 | 11 | [0.13876379 0.12109376 0.27221969 0.23554688] | [0.08694853 0.24765627 0.90992657 0.34765629] | 13C NMR | 100 MHz | DMSO-d6 | 164.4, 144.5, 144.3, 136.4, 133.2, 132.6, 129.9, 128.5, 125.7, 124.1, 123.2, 121.0, 119.9, 119.9, 119.0, 118.4, 110.8 | null | [(164.4, None, None), (144.5, None, None), (144.3, None, None), (136.4, None, None), (133.2, None, None), (132.6, None, None), (129.9, None, None), (128.5, None, None), (125.7, None, None), (124.1, None, None), (123.2, None, None), (121.0, None, None), (119.9, None, None), (119.9, None, None), (119.0, None, None), (118... | 21 | 17 | 17 |
10.1002_anie.202100668 | Cc1ccc(-n2cc(NC(=O)c3ccc(Cl)cc3)c3ccccc32)cc1 | 11 | 11 | [0.1352252 0.36933595 0.26767005 0.48046879] | [0.08694853 0.4914063 0.91194861 0.5929688 ] | 1H NMR | 400 MHz | DMSO-d6 | 10.10 (s, 1H), 8.09 (s, 1H), 8.04-7.98 (m, 3H), 7.52 (d, J = 8.2 Hz, 1H), 7.43 (d, J = 8.3 Hz, 2H), 7.38 (d, J = 8.1 Hz, 2H), 7.30 (d, J = 7.8 Hz, 2H), 7.21 (t, J = 7.4 Hz, 1H), 7.13 (t, J = 7.4 Hz, 1H), 3.16 (s, 3H) | null | [('s', [], '1H', 10.1, 10.1), ('s', [], '1H', 8.09, 8.09), ('m', [], '3H', 8.04, 7.98), ('d', ['8.2Hz'], '1H', 7.52, 7.52), ('d', ['8.3Hz'], '2H', 7.43, 7.43), ('d', ['8.1Hz'], '2H', 7.38, 7.38), ('d', ['7.8Hz'], '2H', 7.3, 7.3), ('t', ['7.4Hz'], '1H', 7.21, 7.21), ('t', ['7.4Hz'], '1H', 7.13, 7.13), ('s', [], '3H', 3.... | 17 | 11 | 17 |
10.1002_anie.202100668 | Cc1ccc(-n2cc(NC(=O)c3ccc(Cl)cc3)c3ccccc32)cc1 | 11 | 11 | [0.1352252 0.36933595 0.26767005 0.48046879] | [0.08694853 0.4914063 0.91194861 0.5929688 ] | 13C NMR | 100 MHz | DMSO-d6 | 163.7, 137.2, 136.2, 136.0, 135.1, 132.6, 132.4, 129.3, 128.7, 127.5, 123.0, 122.0, 121.7, 118.8, 118.8, 118.2, 115.8, 109.5, 20.1 | null | [(163.7, None, None), (137.2, None, None), (136.2, None, None), (136.0, None, None), (135.1, None, None), (132.6, None, None), (132.4, None, None), (129.3, None, None), (128.7, None, None), (127.5, None, None), (123.0, None, None), (122.0, None, None), (121.7, None, None), (118.8, None, None), (118.8, None, None), (118... | 22 | 18 | 19 |
10.1002_anie.202100668 | O(c1ccc(-n2cc(NC(=O)c3ccc(Cl)cc3)c3ccccc23)cc1)C | 11 | 11 | [0.13901656 0.61328129 0.26943935 0.72734378] | [0.08694853 0.73828133 0.90992657 0.83984383] | 1H NMR | 400 MHz | CDCl3 | 9.23 (s, 1H), 8.00 (s, 1H), 7.92 (d, J = 7.9 Hz, 2H), 7.76 (d, J = 7.9 Hz, 1H), 7.47 (d, J = 7.9 Hz, 3H), 7.43 (d, J = 7.9 Hz, 2H), 7.24 (t, J = 7.5 Hz, 1H), 7.18 (t, J = 7.4 Hz, 1H), 7.04 (d, J = 8.1 Hz, 2H), 3.88 (s, 3H) | null | [('s', [], '1H', 9.23, 9.23), ('s', [], '1H', 8.0, 8.0), ('d', ['7.9Hz'], '2H', 7.92, 7.92), ('d', ['7.9Hz'], '1H', 7.76, 7.76), ('d', ['7.9Hz'], '3H', 7.47, 7.47), ('d', ['7.9Hz'], '2H', 7.43, 7.43), ('t', ['7.5Hz'], '1H', 7.24, 7.24), ('t', ['7.4Hz'], '1H', 7.18, 7.18), ('d', ['8.1Hz'], '2H', 7.04, 7.04), ('s', [], '... | 17 | 11 | 17 |
10.1002_anie.202100668 | O(c1ccc(-n2cc(NC(=O)c3ccc(Cl)cc3)c3ccccc23)cc1)C | 11 | 11 | [0.13901656 0.61328129 0.26943935 0.72734378] | [0.08694853 0.73828133 0.90992657 0.83984383] | 13C NMR | 100 MHz | CDCl3 | 164.9, 158.1, 137.6, 134.0, 132.8, 132.3, 128.7, 128.7, 125.8, 122.7, 121.9, 120.2, 119.7, 117.4, 113.2, 114.6, 110.4, 55.4 | null | [(164.9, None, None), (158.1, None, None), (137.6, None, None), (134.0, None, None), (132.8, None, None), (132.3, None, None), (128.7, None, None), (128.7, None, None), (125.8, None, None), (122.7, None, None), (121.9, None, None), (120.2, None, None), (119.7, None, None), (117.4, None, None), (113.2, None, None), (114... | 22 | 18 | 18 |
10.1002_anie.202100668 | O(c1ccc(-n2cc(NC(=O)c3ccc(Cl)cc3)c3cc(OC)ccc23)cc1)C | 12 | 12 | [0.14028034 0.06313477 0.30988052 0.17832032] | [0.08694853 0.18789064 0.90992657 0.28906252] | 1H NMR | 400 MHz | DMSO-d6 | 10.11 (s, 1H), 8.05 (d, J = 3.9 Hz, 3H), 7.54 (s, 1H), 7.47 (d, J = 8.1 Hz, 2H), 7.41 (d, J = 8.4 Hz, 2H), 7.35 (d, J = 8.9 Hz, 1H), 7.04 (d, J = 8.4 Hz, 2H), 6.84 (d, J = 8.6 Hz, 1H), 3.87 (s, 6H) | null | [('s', [], '1H', 10.11, 10.11), ('d', ['3.9Hz'], '3H', 8.05, 8.05), ('s', [], '1H', 7.54, 7.54), ('d', ['8.1Hz'], '2H', 7.47, 7.47), ('d', ['8.4Hz'], '2H', 7.41, 7.41), ('d', ['8.9Hz'], '1H', 7.35, 7.35), ('d', ['8.4Hz'], '2H', 7.04, 7.04), ('d', ['8.6Hz'], '1H', 6.84, 6.84), ('s', [], '6H', 3.87, 3.87)] | 19 | 11 | 19 |
10.1002_anie.202100668 | O(c1ccc(-n2cc(NC(=O)c3ccc(Cl)cc3)c3cc(OC)ccc23)cc1)C | 12 | 12 | [0.14028034 0.06313477 0.30988052 0.17832032] | [0.08694853 0.18789064 0.90992657 0.28906252] | 13C NMR | 100 MHz | DMSO-d6 | 163.4, 156.8, 152.9, 137.0, 135.9, 132.5, 131.6, 128.6, 127.3, 124.2, 121.6, 119.4, 115.3, 113.8, 111.9, 110.0, 54.7, 54.5 | null | [(163.4, None, None), (156.8, None, None), (152.9, None, None), (137.0, None, None), (135.9, None, None), (132.5, None, None), (131.6, None, None), (128.6, None, None), (127.3, None, None), (124.2, None, None), (121.6, None, None), (119.4, None, None), (115.3, None, None), (113.8, None, None), (111.9, None, None), (110... | 23 | 19 | 18 |
10.1002_anie.202100668 | Cn1cc(NC(=O)c2ccc(Cl)cc2)c2c(Br)cccc21 | 12 | 12 | [0.13345589 0.31054689 0.26741728 0.38320314] | [0.08644302 0.39414065 0.91346511 0.47382817] | 1H NMR | 400 MHz | CDCl3 | 9.53 (s, 1H), 8.14 (s, 1H), 7.90 (d, J = 8.6 Hz, 2H), 7.48 (d, J = 8.6 Hz, 2H), 7.28-7.24 (m, 2H), 7.08 (t, J = 7.9 Hz, 1H), 3.79 (s, 3H) | null | [('s', [], '1H', 9.53, 9.53), ('s', [], '1H', 8.14, 8.14), ('d', ['8.6Hz'], '2H', 7.9, 7.9), ('d', ['8.6Hz'], '2H', 7.48, 7.48), ('m', [], '2H', 7.28, 7.24), ('t', ['7.9Hz'], '1H', 7.08, 7.08), ('s', [], '3H', 3.79, 3.79)] | 12 | 8 | 12 |
10.1002_anie.202100668 | Cn1cc(NC(=O)c2ccc(Cl)cc2)c2c(Br)cccc21 | 12 | 12 | [0.13345589 0.31054689 0.26741728 0.38320314] | [0.08644302 0.39414065 0.91346511 0.47382817] | 13C NMR | 100 MHz | CDCl3 | 162.5, 137.8, 135.6, 132.8, 129.1, 128.3, 123.1, 123.0, 121.2, 118.0, 114.6, 111.9, 109.1, 33.1 | null | [(162.5, None, None), (137.8, None, None), (135.6, None, None), (132.8, None, None), (129.1, None, None), (128.3, None, None), (123.1, None, None), (123.0, None, None), (121.2, None, None), (118.0, None, None), (114.6, None, None), (111.9, None, None), (109.1, None, None), (33.1, None, None)] | 16 | 14 | 14 |
10.1002_anie.202100668 | Cn1cc(NC(=O)c2ccc(Cl)cc2)c2ccccc21 | 12 | 12 | [0.13421416 0.49570315 0.26741728 0.56835941] | [0.08644302 0.57929692 0.91144307 0.67929694] | 1H NMR | 400 MHz | CDCl3 | 9.10 (s, 1H), 7.81 (d, J = 8.6 Hz, 2H), 7.66 (d, J = 8.0 Hz, 1H), 7.62 (s, 1H), 7.35 (d, J = 8.6 Hz, 2H), 7.27 (d, J = 8.2 Hz, 1H), 7.22 (t, J = 7.5 Hz, 1H), 7.08 (t, J = 7.4 Hz, 1H), 3.68 (s, 3H) | null | [('s', [], '1H', 9.1, 9.1), ('d', ['8.6Hz'], '2H', 7.81, 7.81), ('d', ['8.0Hz'], '1H', 7.66, 7.66), ('s', [], '1H', 7.62, 7.62), ('d', ['8.6Hz'], '2H', 7.35, 7.35), ('d', ['8.2Hz'], '1H', 7.27, 7.27), ('t', ['7.5Hz'], '1H', 7.22, 7.22), ('t', ['7.4Hz'], '1H', 7.08, 7.08), ('s', [], '3H', 3.68, 3.68)] | 13 | 9 | 13 |
10.1002_anie.202100668 | Cn1cc(NC(=O)c2ccc(Cl)cc2)c2ccccc21 | 12 | 12 | [0.13421416 0.49570315 0.26741728 0.56835941] | [0.08644302 0.57929692 0.91144307 0.67929694] | 13C NMR | 100 MHz | CDCl3 | 164.8, 137.3, 134.4, 132.7, 128.6, 128.4, 121.9, 121.3, 121.1, 118.8, 117.3, 113.2, 109.1, 32.4 | null | [(164.8, None, None), (137.3, None, None), (134.4, None, None), (132.7, None, None), (128.6, None, None), (128.4, None, None), (121.9, None, None), (121.3, None, None), (121.1, None, None), (118.8, None, None), (117.3, None, None), (113.2, None, None), (109.1, None, None), (32.4, None, None)] | 16 | 14 | 14 |
10.1002_anie.202100668 | Cc1c(NC(=O)c2ccc(Cl)cc2)c2ccccc2n1-c1ccccc1 | 12 | 12 | [0.13800552 0.70078131 0.27171418 0.79765628] | [0.08644302 0.80937503 0.91245414 0.88906252] | 1H NMR | 400 MHz | CDCl3 | 7.95 (s, 1H), 7.82 (d, J = 8.4 Hz, 2H), 7.50 (t, J = 7.4 Hz, 2H), 7.43 (dd, J = 8.3, 6.3 Hz, 2H), 7.30-7.24 (m, 4H), 7.10 (d, J = 5.0 Hz, 3H), 2.15 (s, 3H) | null | [('s', [], '1H', 7.95, 7.95), ('d', ['8.4Hz'], '2H', 7.82, 7.82), ('t', ['7.4Hz'], '2H', 7.5, 7.5), ('dd', ['8.3Hz', '6.3Hz'], '2H', 7.43, 7.43), ('m', [], '4H', 7.3, 7.24), ('d', ['5.0Hz'], '3H', 7.1, 7.1), ('s', [], '3H', 2.15, 2.15)] | 17 | 11 | 17 |
10.1002_anie.202100668 | Cc1c(NC(=O)c2ccc(Cl)cc2)c2ccccc2n1-c1ccccc1 | 12 | 12 | [0.13800552 0.70078131 0.27171418 0.79765628] | [0.08644302 0.80937503 0.91245414 0.88906252] | 13C NMR | 100 MHz | CDCl3 | 165.9, 137.9, 137.3, 136.0, 132.7, 132.4, 129.5, 128.8, 127.9, 124.4, 121.9, 120.4, 117.3, 110.7, 110.3, 11.0 | null | [(165.9, None, None), (137.9, None, None), (137.3, None, None), (136.0, None, None), (132.7, None, None), (132.4, None, None), (129.5, None, None), (128.8, None, None), (127.9, None, None), (124.4, None, None), (121.9, None, None), (120.4, None, None), (117.3, None, None), (110.7, None, None), (110.3, None, None), (11.... | 22 | 18 | 16 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)NCC(=O)c2ccccc2)cc1)(=O)[O-] | 13 | 13 | [0.1375 0.06289063 0.32049635 0.11425782] | [0.08694853 0.12578126 0.90992657 0.2029297 ] | 1H NMR | 400 MHz | CDCl3 | 8.33 (d, J = 8.5 Hz, 2H), 8.05 (t, J = 7.3 Hz, 4H), 7.68 (t, J = 7.3 Hz, 1H), 7.55 (t, J = 7.6 Hz, 2H), 7.42 (s, 1H), 4.98 (d, J = 4.0 Hz, 2H) | null | [('d', ['8.5Hz'], '2H', 8.33, 8.33), ('t', ['7.3Hz'], '4H', 8.05, 8.05), ('t', ['7.3Hz'], '1H', 7.68, 7.68), ('t', ['7.6Hz'], '2H', 7.55, 7.55), ('s', [], '1H', 7.42, 7.42), ('d', ['4.0Hz'], '2H', 4.98, 4.98)] | 12 | 7 | 12 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)NCC(=O)c2ccccc2)cc1)(=O)[O-] | 13 | 13 | [0.1375 0.06289063 0.32049635 0.11425782] | [0.08694853 0.12578126 0.90992657 0.2029297 ] | 13C NMR | 125 MHz | CDCl3 | 193.8, 165.4, 139.4, 138.1, 134.6, 134.1, 129.1, 128.4, 128.0, 123.9, 47.0 | null | [(193.8, None, None), (165.4, None, None), (139.4, None, None), (138.1, None, None), (134.6, None, None), (134.1, None, None), (129.1, None, None), (128.4, None, None), (128.0, None, None), (123.9, None, None), (47.0, None, None)] | 15 | 11 | 11 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 13 | 13 | [0.13901656 0.22558596 0.31746325 0.27714845] | [0.08745405 0.28828126 0.90992657 0.36718754] | 1H NMR | 400 MHz | CDCl3 | 8.08-8.02 (m, 4H), 7.77 (d, J = 8.1 Hz, 2H), 7.69 (t, J = 7.4 Hz, 1H), 7.57 (t, J = 7.7 Hz, 2H), 7.38 (s, 1H), 5.00 (d, J = 4.2 Hz, 2H) | null | [('m', [], '4H', 8.08, 8.02), ('d', ['8.1Hz'], '2H', 7.77, 7.77), ('t', ['7.4Hz'], '1H', 7.69, 7.69), ('t', ['7.7Hz'], '2H', 7.57, 7.57), ('s', [], '1H', 7.38, 7.38), ('d', ['4.2Hz'], '2H', 5.0, 5.0)] | 12 | 7 | 12 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 13 | 13 | [0.13901656 0.22558596 0.31746325 0.27714845] | [0.08745405 0.28828126 0.90992657 0.36718754] | 13C NMR | 100 MHz | CDCl3 | 194.0, 166.1, 137.2, 134.5, 134.2, 133.5 (q, J = 33 Hz), 129.1, 128.0, 127.7, 125.8 (q, J = 4 Hz), 123.7 (q, J = 271 Hz), 46.9 | null | [(194.0, None, None), (166.1, None, None), (137.2, None, None), (134.5, None, None), (134.2, None, None), (133.5, 'q', 33.0), (129.1, None, None), (128.0, None, None), (127.7, None, None), (125.8, 'q', 4.0), (123.7, 'q', 271.0), (46.9, None, None)] | 16 | 12 | 12 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(Cl)cc1)c1ccccc1 | 13 | 13 | [0.13876379 0.38769535 0.31038606 0.44218753] | [0.08745405 0.4527344 0.91043201 0.53164064] | 1H NMR | 400 MHz | CDCl3 | 8.03 (d, J = 7.6 Hz, 2H), 7.83 (d, J = 8.4 Hz, 2H), 7.67 (t, J = 7.4 Hz, 1H), 7.55 (t, J = 7.7 Hz, 2H), 7.45 (d, J = 8.4 Hz, 2H), 7.26 (br s, 1H), 4.95 (d, J = 4.1 Hz, 2H) | null | [('d', ['7.6Hz'], '2H', 8.03, 8.03), ('d', ['8.4Hz'], '2H', 7.83, 7.83), ('t', ['7.4Hz'], '1H', 7.67, 7.67), ('t', ['7.7Hz'], '2H', 7.55, 7.55), ('d', ['8.4Hz'], '2H', 7.45, 7.45), ('brs', [], '1H', 7.26, 7.26), ('d', ['4.1Hz'], '2H', 4.95, 4.95)] | 12 | 7 | 12 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(Cl)cc1)c1ccccc1 | 13 | 13 | [0.13876379 0.38769535 0.31038606 0.44218753] | [0.08745405 0.4527344 0.91043201 0.53164064] | 13C NMR | 125 MHz | CDCl3 | 194.1, 166.3, 138.1, 134.4, 134.2, 132.2, 129.0, 128.9, 128.6, 128.0, 46.9 | null | [(194.1, None, None), (166.3, None, None), (138.1, None, None), (134.4, None, None), (134.2, None, None), (132.2, None, None), (129.0, None, None), (128.9, None, None), (128.6, None, None), (128.0, None, None), (46.9, None, None)] | 15 | 11 | 11 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc2ccccc2c1)c1ccccc1 | 13 | 13 | [0.1375 0.55156253 0.31569395 0.60468755] | [0.08694853 0.61562505 0.90992657 0.6945313 ] | 1H NMR | 400 MHz | CDCl3 | 8.41 (s, 1H), 8.03 (d, J = 7.4 Hz, 2H), 7.99-7.90 (m, 3H), 7.90-7.83 (m, 1H), 7.63 (t, J = 7.4 Hz, 1H), 7.60-7.43 (m, 5H), 5.00 (d, J = 4.2 Hz, 2H) | null | [('s', [], '1H', 8.41, 8.41), ('d', ['7.4Hz'], '2H', 8.03, 8.03), ('m', [], '3H', 7.99, 7.9), ('m', [], '1H', 7.9, 7.83), ('t', ['7.4Hz'], '1H', 7.63, 7.63), ('m', [], '5H', 7.6, 7.43), ('d', ['4.2Hz'], '2H', 5.0, 5.0)] | 15 | 12 | 15 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 13 | 13 | [0.14002758 0.71484383 0.31443016 0.77031253] | [0.08694853 0.7804688 0.91295958 0.85703131] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 8.5 Hz, 2H), 7.81 (d, J = 8.5 Hz, 2H), 7.50 (d, J = 8.5 Hz, 2H), 7.43 (d, J = 8.5 Hz, 2H), 7.27 (br s, 1H), 4.91 (s, 2H) | null | [('d', ['8.5Hz'], '2H', 7.96, 7.96), ('d', ['8.5Hz'], '2H', 7.81, 7.81), ('d', ['8.5Hz'], '2H', 7.5, 7.5), ('d', ['8.5Hz'], '2H', 7.43, 7.43), ('brs', [], '1H', 7.27, 7.27), ('s', [], '2H', 4.91, 4.91)] | 11 | 6 | 11 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 13 | 13 | [0.14002758 0.71484383 0.31443016 0.77031253] | [0.08694853 0.7804688 0.91295958 0.85703131] | 13C NMR | 100 MHz | CDCl3 | 193.1, 166.3, 140.9, 138.1, 132.6, 132.1, 129.4, 129.4, 128.9, 128.6, 46.8 | null | [(193.1, None, None), (166.3, None, None), (140.9, None, None), (138.1, None, None), (132.6, None, None), (132.1, None, None), (129.4, None, None), (129.4, None, None), (128.9, None, None), (128.6, None, None), (46.8, None, None)] | 15 | 11 | 11 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(Cl)cc1)c1cccc(Br)c1 | 14 | 14 | [0.13674174 0.06289063 0.31468293 0.11201173] | [0.08694853 0.12226563 0.9089155 0.20195314] | 1H NMR | 400 MHz | CDCl3 | 8.17 (s, 1H), 7.99 (d, J = 8.0 Hz, 1H), 7.86 (d, J = 8.5 Hz, 2H), 7.79 (d, J = 8.0 Hz, 1H), 7.48-7.44 (m, 1H), 7.45 (d, J = 8.5 Hz, 2H), 4.69 (s, 2H) | null | [('s', [], '1H', 8.17, 8.17), ('d', ['8.0Hz'], '1H', 7.99, 7.99), ('d', ['8.5Hz'], '2H', 7.86, 7.86), ('d', ['8.0Hz'], '1H', 7.79, 7.79), ('m', [], '1H', 7.48, 7.44), ('d', ['8.5Hz'], '2H', 7.45, 7.45), ('s', [], '2H', 4.69, 4.69)] | 11 | 8 | 10 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(Cl)cc1)c1cccc(Br)c1 | 14 | 14 | [0.13674174 0.06289063 0.31468293 0.11201173] | [0.08694853 0.12226563 0.9089155 0.20195314] | 13C NMR | 100 MHz | CDCl3 | 194.6, 168.8, 138.9, 137.6, 137.5, 133.1, 131.7, 131.4, 129.7, 129.5, 127.4, 123.9, 47.5 | null | [(194.6, None, None), (168.8, None, None), (138.9, None, None), (137.6, None, None), (137.5, None, None), (133.1, None, None), (131.7, None, None), (131.4, None, None), (129.7, None, None), (129.5, None, None), (127.4, None, None), (123.9, None, None), (47.5, None, None)] | 15 | 13 | 13 |
10.1002_anie.202100668 | COc1cccc(C(=O)CNC(=O)c2ccc(Cl)cc2)c1 | 14 | 14 | [0.14028034 0.22246095 0.32201288 0.27246096] | [0.08644302 0.28300782 0.90992657 0.36152345] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 8.4 Hz, 2H), 7.57 (d, J = 7.6 Hz, 1H), 7.50 (s, 1H), 7.44-7.39 (m, 1H), 7.43 (d, J = 8.4 Hz, 2H), 7.16 (d, J = 7.6 Hz, 1H), 4.91 (d, J = 4.2 Hz, 2H), 3.85 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.81, 7.81), ('d', ['7.6Hz'], '1H', 7.57, 7.57), ('s', [], '1H', 7.5, 7.5), ('m', [], '1H', 7.44, 7.39), ('d', ['8.4Hz'], '2H', 7.43, 7.43), ('d', ['7.6Hz'], '1H', 7.16, 7.16), ('d', ['4.2Hz'], '2H', 4.91, 4.91), ('s', [], '3H', 3.85, 3.85)] | 14 | 9 | 13 |
10.1002_anie.202100668 | COc1cccc(C(=O)CNC(=O)c2ccc(Cl)cc2)c1 | 14 | 14 | [0.14028034 0.22246095 0.32201288 0.27246096] | [0.08644302 0.28300782 0.90992657 0.36152345] | 13C NMR | 100 MHz | CDCl3 | 194.0, 166.3, 159.9, 137.9, 135.5, 132.2, 130.0, 128.8, 128.5, 120.7, 120.4, 112.1, 55.4, 46.9 | null | [(194.0, None, None), (166.3, None, None), (159.9, None, None), (137.9, None, None), (135.5, None, None), (132.2, None, None), (130.0, None, None), (128.8, None, None), (128.5, None, None), (120.7, None, None), (120.4, None, None), (112.1, None, None), (55.4, None, None), (46.9, None, None)] | 16 | 14 | 14 |
10.1002_anie.202100668 | c1(-c2ccc(C(=O)CNC(=O)c3ccc(Cl)cc3)cc2)ccccc1 | 14 | 14 | [0.13952207 0.3824219 0.31392465 0.43789064] | [0.08694853 0.44843751 0.90992657 0.52812503] | 1H NMR | 300 MHz | DMSO-d6 | 8.86 (s, 1H), 8.11 (d, J = 7.7 Hz, 2H), 7.95 (d, J = 8.0 Hz, 2H), 7.79 (d, J = 7.7 Hz, 2H), 7.69 (d, J = 8.0 Hz, 2H), 7.51-7.39 (m, 5H), 4.84 (d, J = 5.1 Hz, 2H) | null | [('s', [], '1H', 8.86, 8.86), ('d', ['7.7Hz'], '2H', 8.11, 8.11), ('d', ['8.0Hz'], '2H', 7.95, 7.95), ('d', ['7.7Hz'], '2H', 7.79, 7.79), ('d', ['8.0Hz'], '2H', 7.69, 7.69), ('m', [], '5H', 7.51, 7.39), ('d', ['5.1Hz'], '2H', 4.84, 4.84)] | 16 | 9 | 16 |
10.1002_anie.202100668 | c1(-c2ccc(C(=O)CNC(=O)c3ccc(Cl)cc3)cc2)ccccc1 | 14 | 14 | [0.13952207 0.3824219 0.31392465 0.43789064] | [0.08694853 0.44843751 0.90992657 0.52812503] | 13C NMR | 75 MHz | DMSO-d6 | 192.7, 164.1, 143.6, 137.4, 135.0, 132.1, 131.0, 127.5, 127.3, 126.8, 126.6, 125.3, 44.8 | null | [(192.7, None, None), (164.1, None, None), (143.6, None, None), (137.4, None, None), (135.0, None, None), (132.1, None, None), (131.0, None, None), (127.5, None, None), (127.3, None, None), (126.8, None, None), (126.6, None, None), (125.3, None, None), (44.8, None, None)] | 21 | 15 | 13 |
10.1002_anie.202100668 | [C-]#[N+]c1ccc(C(=O)CNC(=O)c2ccc(Cl)cc2)cc1 | 14 | 14 | [0.13497243 0.54765628 0.31443016 0.6039063 ] | [0.08694853 0.61328129 0.91194861 0.67265628] | 1H NMR | 400 MHz | CDCl3 | 8.22 (s, 1H), 8.15 (d, J = 8.2 Hz, 2H), 7.86 (m, 4H), 7.45 (d, J = 8.5 Hz, 2H), 4.90 (s, 2H) | null | [('s', [], '1H', 8.22, 8.22), ('d', ['8.2Hz'], '2H', 8.15, 8.15), ('m', [], '4H', 7.86, 7.86), ('d', ['8.5Hz'], '2H', 7.45, 7.45), ('s', [], '2H', 4.9, 4.9)] | 11 | 6 | 11 |
10.1002_anie.202100668 | [C-]#[N+]c1ccc(C(=O)CNC(=O)c2ccc(Cl)cc2)cc1 | 14 | 14 | [0.13497243 0.54765628 0.31443016 0.6039063 ] | [0.08694853 0.61328129 0.91194861 0.67265628] | 13C NMR | 100 MHz | CDCl3 | 193.5, 167.4, 137.9, 137.6, 132.5, 131.6, 128.5, 128.2, 117.4, 116.5, 46.7 | null | [(193.5, None, None), (167.4, None, None), (137.9, None, None), (137.6, None, None), (132.5, None, None), (131.6, None, None), (128.5, None, None), (128.2, None, None), (117.4, None, None), (116.5, None, None), (46.7, None, None)] | 16 | 12 | 11 |
10.1002_anie.202100668 | c1(/C=C/C(=O)CNC(=O)c2ccc(Cl)cc2)ccccc1 | 14 | 14 | [0.13926931 0.69179689 0.29926472 0.73789069] | [0.08694853 0.74765631 0.91194861 0.8273438 ] | 1H NMR | 400 MHz | DMSO-d6 | 8.96 (t, J = 5.6 Hz, 1H), 7.96 (d, J = 8.6 Hz, 2H), 7.77 (dd, J = 9.4, 7.0 Hz, 3H), 7.61 (d, J = 8.5 Hz, 2H), 7.51-7.45 (m, 3H), 7.06 (d, J = 16.4 Hz, 1H), 4.47 (d, J = 4.3 Hz, 2H) | null | [('t', ['5.6Hz'], '1H', 8.96, 8.96), ('d', ['8.6Hz'], '2H', 7.96, 7.96), ('dd', ['9.4Hz', '7.0Hz'], '3H', 7.77, 7.77), ('d', ['8.5Hz'], '2H', 7.61, 7.61), ('m', [], '3H', 7.51, 7.45), ('d', ['16.4Hz'], '1H', 7.06, 7.06), ('d', ['4.3Hz'], '2H', 4.47, 4.47)] | 14 | 9 | 14 |
10.1002_anie.202100668 | c1(/C=C/C(=O)CNC(=O)c2ccc(Cl)cc2)ccccc1 | 14 | 14 | [0.13926931 0.69179689 0.29926472 0.73789069] | [0.08694853 0.74765631 0.91194861 0.8273438 ] | 13C NMR | 100 MHz | DMSO-d6 | 196.2, 166.5, 143.6, 137.3, 135.3, 133.6, 131.7, 130.2, 130.0, 129.5, 124.8, 120.6, 49.0 | null | [(196.2, None, None), (166.5, None, None), (143.6, None, None), (137.3, None, None), (135.3, None, None), (133.6, None, None), (131.7, None, None), (130.2, None, None), (130.0, None, None), (129.5, None, None), (124.8, None, None), (120.6, None, None), (49.0, None, None)] | 17 | 13 | 13 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)[nH]c1ccccc12 | 14 | 14 | [0.13851103 0.84687505 0.34880517 0.89687502] | [0.08694853 0.90781256 0.90992657 0.94062505] | 1H NMR | 400 MHz | DMSO-d6 | 11.64 (s, 1H), 9.04 (s, 1H), 8.31 (d, J = 8.1 Hz, 1H), 8.25 (m, 2H), 8.00 (d, J = 8.1 Hz, 2H), 7.91 (d, J = 8.1 Hz, 1H), 7.62 (m, 3H), 7.53 (t, J = 7.2 Hz, 1H), 7.26 (t, J = 7.4 Hz, 1H), 4.97 (d, J = 5.2 Hz, 2H) | null | [('s', [], '1H', 11.64, 11.64), ('s', [], '1H', 9.04, 9.04), ('d', ['8.1Hz'], '1H', 8.31, 8.31), ('m', [], '2H', 8.25, 8.25), ('d', ['8.1Hz'], '2H', 8.0, 8.0), ('d', ['8.1Hz'], '1H', 7.91, 7.91), ('m', [], '3H', 7.62, 7.62), ('t', ['7.2Hz'], '1H', 7.53, 7.53), ('t', ['7.4Hz'], '1H', 7.26, 7.26), ('d', ['5.2Hz'], '2H', ... | 15 | 12 | 15 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)[nH]c1ccccc12 | 14 | 14 | [0.13851103 0.84687505 0.34880517 0.89687502] | [0.08694853 0.90781256 0.90992657 0.94062505] | 13C NMR | 100 MHz | DMSO-d6 | 196.0, 166.6, 142.3, 140.1, 137.3, 133.8, 133.1, 130.3, 129.5, 128.2, 127.5, 122.6, 122.2, 121.3, 120.2, 119.2, 112.5, 112.0, 47.5 | null | [(196.0, None, None), (166.6, None, None), (142.3, None, None), (140.1, None, None), (137.3, None, None), (133.8, None, None), (133.1, None, None), (130.3, None, None), (129.5, None, None), (128.2, None, None), (127.5, None, None), (122.6, None, None), (122.2, None, None), (121.3, None, None), (120.2, None, None), (119... | 21 | 19 | 19 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc2ccccc2c1 | 15 | 15 | [0.13295038 0.16269532 0.31190259 0.2123047 ] | [0.08644302 0.22226563 0.90942104 0.30273439] | 1H NMR | 400 MHz | CDCl3 | 8.61 (s, 1H), 8.04 (m, 2H), 7.94 (m, 2H), 7.88 (d, J = 8.6 Hz, 2H), 7.63-7.58 (m, 2H), 7.46 (d, J = 8.6 Hz, 2H), 5.04 (s, 2H) | null | [('s', [], '1H', 8.61, 8.61), ('m', [], '2H', 8.04, 8.04), ('m', [], '2H', 7.94, 7.94), ('d', ['8.6Hz'], '2H', 7.88, 7.88), ('m', [], '2H', 7.63, 7.58), ('d', ['8.6Hz'], '2H', 7.46, 7.46), ('s', [], '2H', 5.04, 5.04)] | 14 | 11 | 13 |
10.1002_anie.202100668 | O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc2ccccc2c1 | 15 | 15 | [0.13295038 0.16269532 0.31190259 0.2123047 ] | [0.08644302 0.22226563 0.90942104 0.30273439] | 13C NMR | 100 MHz | CDCl3 | 194.3, 167.4, 137.5, 135.6, 132.1, 131.8, 131.6, 129.5, 129.1, 128.5, 128.3, 128.3, 127.3, 126.6, 122.7, 46.2 | null | [(194.3, None, None), (167.4, None, None), (137.5, None, None), (135.6, None, None), (132.1, None, None), (131.8, None, None), (131.6, None, None), (129.5, None, None), (129.1, None, None), (128.5, None, None), (128.3, None, None), (128.3, None, None), (127.3, None, None), (126.6, None, None), (122.7, None, None), (46.... | 19 | 17 | 16 |
10.1002_anie.202100668 | O=C(NC1C=CCC=C1)c1ccc(Cl)cc1 | 15 | 15 | [0.14937961 0.32421875 0.28586858 0.36406253] | [0.08745405 0.3759766 0.91093754 0.45546877] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 8.4 Hz, 2H), 7.39 (d, J = 8.5 Hz, 2H), 6.14 (d, J = 7.0 Hz, 1H), 5.96 (d, J = 10.2 Hz, 2H), 5.79 (d, J = 10.0 Hz, 2H), 5.24 (s, 1H), 2.86-2.54 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 7.72, 7.72), ('d', ['8.5Hz'], '2H', 7.39, 7.39), ('d', ['7.0Hz'], '1H', 6.14, 6.14), ('d', ['10.2Hz'], '2H', 5.96, 5.96), ('d', ['10.0Hz'], '2H', 5.79, 5.79), ('s', [], '1H', 5.24, 5.24), ('m', [], '2H', 2.86, 2.54)] | 12 | 7 | 12 |
10.1002_anie.202100668 | O=C(NC1C=CCC=C1)c1ccc(Cl)cc1 | 15 | 15 | [0.14937961 0.32421875 0.28586858 0.36406253] | [0.08745405 0.3759766 0.91093754 0.45546877] | 13C NMR | 125 MHz | CDCl3 | 165.3, 137.7, 132.9, 129.1, 128.8, 127.4, 125.3, 43.3, 26.0 | null | [(165.3, None, None), (137.7, None, None), (132.9, None, None), (129.1, None, None), (128.8, None, None), (127.4, None, None), (125.3, None, None), (43.3, None, None), (26.0, None, None)] | 13 | 9 | 9 |
10.1002_anie.202100668 | CC1=CC(NC(=O)c2ccc(Cl)cc2)C=CC1 | 15 | 15 | [0.15039064 0.47695314 0.3065947 0.51757816] | [0.08694853 0.52890627 0.91043201 0.61015628] | 1H NMR | 400 MHz | CDCl3 | 7.71 (d, J = 8.5 Hz, 2H), 7.35 (d, J = 8.5 Hz, 2H), 6.36 (d, J = 8.2 Hz, 1H), 5.97-5.84 (m, 1H), 5.84-5.69 (m, 1H), 5.54-5.42 (m, 1H), 5.35-5.03 (m, 1H), 2.55 (d, J = 6.1 Hz, 2H), 1.73 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.71, 7.71), ('d', ['8.5Hz'], '2H', 7.35, 7.35), ('d', ['8.2Hz'], '1H', 6.36, 6.36), ('m', [], '1H', 5.97, 5.84), ('m', [], '1H', 5.84, 5.69), ('m', [], '1H', 5.54, 5.42), ('m', [], '1H', 5.35, 5.03), ('d', ['6.1Hz'], '2H', 2.55, 2.55), ('s', [], '3H', 1.73, 1.73)] | 14 | 9 | 14 |
10.1002_anie.202100668 | CC1=CC(NC(=O)c2ccc(Cl)cc2)C=CC1 | 15 | 15 | [0.15039064 0.47695314 0.3065947 0.51757816] | [0.08694853 0.52890627 0.91043201 0.61015628] | 13C NMR | 100 MHz | CDCl3 | 165.4, 137.5, 135.0, 133.0, 128.7, 128.7, 128.5, 127.0, 125.1, 119.9, 44.8, 30.7, 23.1 | null | [(165.4, None, None), (137.5, None, None), (135.0, None, None), (133.0, None, None), (128.7, None, None), (128.7, None, None), (128.5, None, None), (127.0, None, None), (125.1, None, None), (119.9, None, None), (44.8, None, None), (30.7, None, None), (23.1, None, None)] | 14 | 12 | 13 |
10.1002_anie.202100668 | O=C(NC1C=CCC=C1)c1ccc([N+](=O)[O-])cc1 | 15 | 15 | [0.14786306 0.63046877 0.26539525 0.70156252] | [0.08795956 0.71250006 0.91194861 0.79062506] | 1H NMR | 300 MHz | CDCl3 | 8.28 (d, J = 8.6 Hz, 2H), 7.95 (d, J = 8.5 Hz, 2H), 6.24 (s, 1H), 6.00 (d, J = 10.1 Hz, 2H), 5.80 (d, J = 8.7 Hz, 2H), 5.26 (s, 1H), 2.70 (d, J = 2.0 Hz, 2H) | null | [('d', ['8.6Hz'], '2H', 8.28, 8.28), ('d', ['8.5Hz'], '2H', 7.95, 7.95), ('s', [], '1H', 6.24, 6.24), ('d', ['10.1Hz'], '2H', 6.0, 6.0), ('d', ['8.7Hz'], '2H', 5.8, 5.8), ('s', [], '1H', 5.26, 5.26), ('d', ['2.0Hz'], '2H', 2.7, 2.7)] | 12 | 7 | 12 |
10.1002_anie.202100668 | O=C(NC1C=CCC=C1)c1ccc([N+](=O)[O-])cc1 | 15 | 15 | [0.14786306 0.63046877 0.26539525 0.70156252] | [0.08795956 0.71250006 0.91194861 0.79062506] | 13C NMR | 75 MHz | CDCl3 | 164.3, 149.6, 140.1, 128.2, 127.8, 124.8, 123.8, 43.6, 26.0 | null | [(164.3, None, None), (149.6, None, None), (140.1, None, None), (128.2, None, None), (127.8, None, None), (124.8, None, None), (123.8, None, None), (43.6, None, None), (26.0, None, None)] | 13 | 9 | 9 |
10.1002_anie.202100668 | O=C(NC1OCc2ccccc21)c1ccc(Cl)cc1 | 15 | 15 | [0.14735754 0.81250008 0.30785849 0.87187503] | [0.08644302 0.88437506 0.91093754 0.93750008] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 8.4 Hz, 2H), 7.32-7.47 (m, 5H), 7.26 (d, J = 5.1 Hz, 1H), 7.09 (d, J = 8.7 Hz, 1H), 6.93 (d, J = 8.5 Hz, 1H), 5.16 (d, J = 12.4 Hz, 1H), 5.06 (d, J = 12.5 Hz, 1H) | null | [('d', ['8.4Hz'], '2H', 7.72, 7.72), ('m', [], '5H', 7.47, 7.32), ('d', ['5.1Hz'], '1H', 7.26, 7.26), ('d', ['8.7Hz'], '1H', 7.09, 7.09), ('d', ['8.5Hz'], '1H', 6.93, 6.93), ('d', ['12.4Hz'], '1H', 5.16, 5.16), ('d', ['12.5Hz'], '1H', 5.06, 5.06)] | 12 | 9 | 12 |
10.1002_anie.202100668 | O=C(NC1OCc2ccccc21)c1ccc(Cl)cc1 | 15 | 15 | [0.14735754 0.81250008 0.30785849 0.87187503] | [0.08644302 0.88437506 0.91093754 0.93750008] | 13C NMR | 100 MHz | CDCl3 | 166.3, 139.8, 138.2, 137.5, 132.1, 129.3, 128.8, 128.7, 128.0, 122.6, 121.3, 84.9, 72.1 | null | [(166.3, None, None), (139.8, None, None), (138.2, None, None), (137.5, None, None), (132.1, None, None), (129.3, None, None), (128.8, None, None), (128.7, None, None), (128.0, None, None), (122.6, None, None), (121.3, None, None), (84.9, None, None), (72.1, None, None)] | 15 | 13 | 13 |
10.1002_anie.202100668 | O=C(NC1OCCc2ccccc21)c1ccc(Cl)cc1 | 16 | 16 | [0.14887408 0.12070313 0.29951749 0.17382814] | [0.08644302 0.18525391 0.90992657 0.26484376] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 8.5 Hz, 2H), 7.40 (d, J = 8.5 Hz, 2H), 7.33-7.20 (m, 3H), 7.16 (d, J = 7.3 Hz, 1H), 7.02 (d, J = 8.5 Hz, 1H), 6.63 (d, J = 8.7 Hz, 1H), 4.15-3.95 (m, 2H), 2.93-2.79 (m, 2H) | null | [('d', ['8.5Hz'], '2H', 7.75, 7.75), ('d', ['8.5Hz'], '2H', 7.4, 7.4), ('m', [], '3H', 7.33, 7.2), ('d', ['7.3Hz'], '1H', 7.16, 7.16), ('d', ['8.5Hz'], '1H', 7.02, 7.02), ('d', ['8.7Hz'], '1H', 6.63, 6.63), ('m', [], '2H', 4.15, 3.95), ('m', [], '2H', 2.93, 2.79)] | 14 | 10 | 14 |
10.1002_anie.202100668 | O=C(NC1OCCc2ccccc21)c1ccc(Cl)cc1 | 16 | 16 | [0.14887408 0.12070313 0.29951749 0.17382814] | [0.08644302 0.18525391 0.90992657 0.26484376] | 13C NMR | 100 MHz | CDCl3 | 166.4, 138.3, 135.0, 134.1, 132.2, 129.0, 128.9, 128.7, 128.2, 126.8, 126.3, 76.1, 61.1, 28.1 | null | [(166.4, None, None), (138.3, None, None), (135.0, None, None), (134.1, None, None), (132.2, None, None), (129.0, None, None), (128.9, None, None), (128.7, None, None), (128.2, None, None), (126.8, None, None), (126.3, None, None), (76.1, None, None), (61.1, None, None), (28.1, None, None)] | 16 | 14 | 14 |
10.1002_anie.202100668 | O=C(NC1CCc2ccccc21)c1ccc([N+](=O)[O-])cc1 | 16 | 16 | [0.14786306 0.28515627 0.32630975 0.33046877] | [0.08694853 0.34140627 0.90992657 0.42109376] | 1H NMR | 300 MHz | CDCl3 | 8.25 (d, J = 8.8 Hz, 2H), 7.93 (d, J = 8.8 Hz, 2H), 7.40-7.17 (m, 4H), 6.56 (d, J = 7.6 Hz, 1H), 5.67 (dd, J = 15.2, 7.6 Hz, 1H), 3.14-2.85 (m, 2H), 2.75-2.64 (m, 1H), 2.07-1.83 (m, 1H) | null | [('d', ['8.8Hz'], '2H', 8.25, 8.25), ('d', ['8.8Hz'], '2H', 7.93, 7.93), ('m', [], '4H', 7.4, 7.17), ('d', ['7.6Hz'], '1H', 6.56, 6.56), ('dd', ['15.2Hz', '7.6Hz'], '1H', 5.67, 5.67), ('m', [], '2H', 3.14, 2.85), ('m', [], '1H', 2.75, 2.64), ('m', [], '1H', 2.07, 1.83)] | 14 | 10 | 14 |
10.1002_anie.202100668 | O=C(NC1CCc2ccccc21)c1ccc([N+](=O)[O-])cc1 | 16 | 16 | [0.14786306 0.28515627 0.32630975 0.33046877] | [0.08694853 0.34140627 0.90992657 0.42109376] | 13C NMR | 75 MHz | CDCl3 | 165.2, 149.6, 143.6, 142.4, 140.0, 128.4, 128.2, 127.0, 125.0, 124.0, 123.8, 55.5, 33.9, 30.3 | null | [(165.2, None, None), (149.6, None, None), (143.6, None, None), (142.4, None, None), (140.0, None, None), (128.4, None, None), (128.2, None, None), (127.0, None, None), (125.0, None, None), (124.0, None, None), (123.8, None, None), (55.5, None, None), (33.9, None, None), (30.3, None, None)] | 16 | 14 | 14 |
10.1002_anie.202100668 | O=C(NC1CCc2ccccc21)c1ccc(C(F)(F)F)cc1 | 16 | 16 | [0.14836857 0.44062501 0.33010111 0.48750005] | [0.08593751 0.49804691 0.91397065 0.59882817] | 1H NMR | 400 MHz | CDCl3 | 7.91 (d, J = 8.2 Hz, 2H), 7.71 (d, J = 8.2 Hz, 2H), 7.37 (d, J = 7.1 Hz, 1H), 7.33-7.23 (m, 3H), 6.48 (d, J = 7.6 Hz, 1H), 5.71 (q, J = 7.6 Hz, 1H), 3.10-3.03 (m, 1H), 3.00-2.92 (m, 1H), 2.78-2.66 (m, 1H), 2.03-1.88 (m, 1H) | null | [('d', ['8.2Hz'], '2H', 7.91, 7.91), ('d', ['8.2Hz'], '2H', 7.71, 7.71), ('d', ['7.1Hz'], '1H', 7.37, 7.37), ('m', [], '3H', 7.33, 7.23), ('d', ['7.6Hz'], '1H', 6.48, 6.48), ('q', ['7.6Hz'], '1H', 5.71, 5.71), ('m', [], '1H', 3.1, 3.03), ('m', [], '1H', 3.0, 2.92), ('m', [], '1H', 2.78, 2.66), ('m', [], '1H', 2.03, 1.8... | 14 | 10 | 14 |
10.1002_anie.202100668 | O=C(NC1CCc2ccccc21)c1ccc(C(F)(F)F)cc1 | 16 | 16 | [0.14836857 0.44062501 0.33010111 0.48750005] | [0.08593751 0.49804691 0.91397065 0.59882817] | 13C NMR | 100 MHz | CDCl3 | 166.0, 143.6, 142.7, 137.8, 133.3 (q, J = 32 Hz), 128.3, 127.5, 127.0, 125.7 (q, J = 4 Hz), 125.0, 124.1, 122.31, 55.4, 34.1, 30.3 | null | [(166.0, None, None), (143.6, None, None), (142.7, None, None), (137.8, None, None), (133.3, 'q', 32.0), (128.3, None, None), (127.5, None, None), (127.0, None, None), (125.7, 'q', 4.0), (125.0, None, None), (124.1, None, None), (122.31, None, None), (55.4, None, None), (34.1, None, None), (30.3, None, None)] | 17 | 15 | 15 |
10.1002_anie.202100668 | O=C(NC1CCCc2ccccc21)c1ccc(Cl)cc1 | 16 | 16 | [0.14533549 0.61796878 0.31164985 0.67031252] | [0.08694853 0.68203127 0.91397065 0.7804688 ] | 1H NMR | 300 MHz | CDCl3 | 7.71 (d, J = 8.4 Hz, 2H), 7.38 (d, J = 8.4 Hz, 2H), 7.31 (d, J = 8.1 Hz, 1H), 7.24-7.03 (m, 3H), 6.37 (d, J = 7.3 Hz, 1H), 5.52-5.20 (m, 1H), 2.75-2.88 (m, 2H), 2.06-2.18 (m, 1H), 2.02-1.77 (m, 3H) | null | [('d', ['8.4Hz'], '2H', 7.71, 7.71), ('d', ['8.4Hz'], '2H', 7.38, 7.38), ('d', ['8.1Hz'], '1H', 7.31, 7.31), ('m', [], '3H', 7.24, 7.03), ('d', ['7.3Hz'], '1H', 6.37, 6.37), ('m', [], '1H', 5.52, 5.2), ('m', [], '2H', 2.88, 2.75), ('m', [], '1H', 2.18, 2.06), ('m', [], '3H', 2.02, 1.77)] | 16 | 11 | 16 |
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