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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_c6sc01148a | Cc1cccc2c(=O)n(C)c3ccccc3c12 | 2 | 2 | [0.1502309 0.09101563 0.2758836 0.18808594] | [0.14802163 0.20078125 0.84946742 0.28828126] | 1H NMR | 400 MHz | CDCl3 | 8.49 (d, J = 7.6 Hz, 1H), 8.36 (d, J = 8.4 Hz, 1H), 7.54 (d, J = 7.2 Hz, 1H), 7.48 (t, J = 8.0 Hz, 1H), 7.43 (t, J = 8.0 Hz, 1H), 7.37 (d, J =8.4 Hz, 1H), 7.24 (d, J = 7.6 Hz, 1H), 3.75 (s, 3H), 2.88 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.49, 8.49), ('d', ['8.4Hz'], '1H', 8.36, 8.36), ('d', ['7.2Hz'], '1H', 7.54, 7.54), ('t', ['8.0Hz'], '1H', 7.48, 7.48), ('t', ['8.0Hz'], '1H', 7.43, 7.43), ('d', ['8.4Hz'], '1H', 7.37, 7.37), ('d', ['7.6Hz'], '1H', 7.24, 7.24), ('s', [], '3H', 3.75, 3.75), ('s', [], '3H', 2.88, 2.88)] | 13 | 9 | 13 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(C)c3ccccc3c12 | 2 | 2 | [0.1502309 0.09101563 0.2758836 0.18808594] | [0.14802163 0.20078125 0.84946742 0.28828126] | 13C NMR | 100 MHz | CDCl3 | 161.8, 138.1, 136.7(2C), 134.3, 132.8, 128.5, 127.7, 127.2, 127.1, 121.4, 120.6, 114.6, 30.2, 25.9 | null | [(161.8, None, None), (138.1, None, None), (136.7, None, None), (134.3, None, None), (132.8, None, None), (128.5, None, None), (127.7, None, None), (127.2, None, None), (127.1, None, None), (121.4, None, None), (120.6, None, None), (114.6, None, None), (30.2, None, None), (25.9, None, None)] | 15 | 15 | 14 |
10.1039_c6sc01148a | CN(C(=O)N(C)c1ccccc1)c1ccccc1 | 2 | 2 | [0.14995474 0.44453126 0.31841219 0.50234376] | [0.14802163 0.5339844 0.84836274 0.5652344 ] | 1H NMR | 400 MHz | CDCl3 | 7.04 (t, J = 7.6 Hz, 4H), 6.92 (t, J = 7.2 Hz, 2H), 6.77-6.80 (m, 4H), 3.19 (s, 6H) | null | [('t', ['7.6Hz'], '4H', 7.04, 7.04), ('t', ['7.2Hz'], '2H', 6.92, 6.92), ('m', [], '4H', 6.8, 6.77), ('s', [], '6H', 3.19, 3.19)] | 16 | 4 | 16 |
10.1039_c6sc01148a | CN(C(=O)N(C)c1ccccc1)c1ccccc1 | 2 | 2 | [0.14995474 0.44453126 0.31841219 0.50234376] | [0.14802163 0.5339844 0.84836274 0.5652344 ] | 13C NMR | 100 MHz | CDCl3 | 161.2, 145.5, 128.5, 125.6, 124.7, 39.2 | null | [(161.2, None, None), (145.5, None, None), (128.5, None, None), (125.6, None, None), (124.7, None, None), (39.2, None, None)] | 15 | 6 | 6 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(C)c3c(C)cccc3c12 | 2 | 2 | [0.14967859 0.64570317 0.29383398 0.7292969 ] | [0.14691699 0.75546881 0.84836274 0.84296879] | 1H NMR | 400 MHz | CDCl3 | 8.41 (dd, J = 7.6, 0.8 Hz, 1H), 8.19 (d, J = 7.6 Hz, 1H), 7.57 (dd, J = 7.6, 0.8 Hz, 1H), 7.43 (t, J = 8.0 Hz, 1H), 7.29 (dd, J = 7.6, 0.8 Hz, 1H), 7.19 (t, J = 8.0 Hz, 1H), 3.74 (s, 3H), 2.91 (s, 3H), 2.64 (s, 3H) | null | [('dd', ['7.6Hz', '0.8Hz'], '1H', 8.41, 8.41), ('d', ['7.6Hz'], '1H', 8.19, 8.19), ('dd', ['7.6Hz', '0.8Hz'], '1H', 7.57, 7.57), ('t', ['8.0Hz'], '1H', 7.43, 7.43), ('dd', ['7.6Hz', '0.8Hz'], '1H', 7.29, 7.29), ('t', ['8.0Hz'], '1H', 7.19, 7.19), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 2.91, 2.91), ('s', [], '3H',... | 15 | 9 | 15 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(C)c3c(C)cccc3c12 | 2 | 2 | [0.14967859 0.64570317 0.29383398 0.7292969 ] | [0.14691699 0.75546881 0.84836274 0.84296879] | 13C NMR | 100 MHz | CDCl3 | 164.7, 139.3, 136.7, 134.1, 133.8, 132.9, 127.6, 127.1, 126.7, 126.4, 125.3, 123.2, 122.2, 38.9, 25.5, 23.4 | null | [(164.7, None, None), (139.3, None, None), (136.7, None, None), (134.1, None, None), (133.8, None, None), (132.9, None, None), (127.6, None, None), (127.1, None, None), (126.7, None, None), (126.4, None, None), (125.3, None, None), (123.2, None, None), (122.2, None, None), (38.9, None, None), (25.5, None, None), (23.4,... | 16 | 16 | 16 |
10.1039_c6sc01148a | Cc1ccc2c(c1)c1c(C)cccc1c(=O)n2C | 3 | 3 | [0.14967859 0.70000003 0.27533128 0.80468757] | [0.14802163 0.83125004 0.85001971 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.52 (d, J = 8.0 Hz, 1H), 8.25 (s, 1H), 7.59 (d, J = 7.6 Hz, 1H), 7.47 (d, J = 7.6 Hz, 1H), 7.35 (s, 2H), 3.78 (s, 3H), 2.96 (s, 3H), 2.49 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.52, 8.52), ('s', [], '1H', 8.25, 8.25), ('d', ['7.6Hz'], '1H', 7.59, 7.59), ('d', ['7.6Hz'], '1H', 7.47, 7.47), ('s', [], '2H', 7.35, 7.35), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 2.96, 2.96), ('s', [], '3H', 2.49, 2.49)] | 15 | 9 | 15 |
10.1039_c6sc01148a | Cc1ccc2c(c1)c1c(C)cccc1c(=O)n2C | 3 | 3 | [0.14967859 0.70000003 0.27533128 0.80468757] | [0.14802163 0.83125004 0.85001971 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 161.8, 136.6, 136.0, 134.3, 132.9, 130.7, 129.4, 128.0, 127.3, 127.2, 127.0, 120.6, 114.5, 30.3, 26.0, 21.2 | null | [(161.8, None, None), (136.6, None, None), (136.0, None, None), (134.3, None, None), (132.9, None, None), (130.7, None, None), (129.4, None, None), (128.0, None, None), (127.3, None, None), (127.2, None, None), (127.0, None, None), (120.6, None, None), (114.5, None, None), (30.3, None, None), (26.0, None, None), (21.2,... | 16 | 16 | 16 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(C)c3ccc(F)cc3c12 | 4 | 4 | [0.14967859 0.25585939 0.27284583 0.3589844 ] | [0.1474693 0.3855469 0.84891508 0.47304689] | 1H NMR | 400 MHz | CDCl3 | 8.48 (d, J = 7.6 Hz, 1H), 8.08 (d, J = 7.2 Hz, 1H), 7.56 (d, J = 7.2 Hz, 1H), 7.46 (t, J = 7.6 Hz, 1H), 7.33 (dd, J = 8.8, 5.2 Hz, 1H), 7.21 (t, J = 7.8 Hz, 1H), 3.74 (s, 3H), 2.88 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.48, 8.48), ('d', ['7.2Hz'], '1H', 8.08, 8.08), ('d', ['7.2Hz'], '1H', 7.56, 7.56), ('t', ['7.6Hz'], '1H', 7.46, 7.46), ('dd', ['8.8Hz', '5.2Hz'], '1H', 7.33, 7.33), ('t', ['7.8Hz'], '1H', 7.21, 7.21), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 2.88, 2.88)] | 12 | 8 | 12 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(C)c3ccc(F)cc3c12 | 4 | 4 | [0.14967859 0.25585939 0.27284583 0.3589844 ] | [0.1474693 0.3855469 0.84891508 0.47304689] | 13C NMR | 100 MHz | CDCl3 | 161.4, 157.5 (d, J = 237.1 Hz), 136.9, 134.8, 134.5, 131.9, 127.8, 127.5, 121.9 (d, J = 8.2 Hz), 115.8 (d, J = 8.9 Hz), 115.5 (d, J = 23.0 Hz), 114.1, 113.8, 30.5, 25.7 | null | [(161.4, None, None), (157.5, 'd', 237.1), (136.9, None, None), (134.8, None, None), (134.5, None, None), (131.9, None, None), (127.8, None, None), (127.5, None, None), (121.9, 'd', 8.2), (115.8, 'd', 8.9), (115.5, 'd', 23.0), (114.1, None, None), (113.8, None, None), (30.5, None, None), (25.7, None, None)] | 15 | 15 | 15 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(C)c3ccc(Cl)cc3c12 | 4 | 4 | [0.14967859 0.62734376 0.27229351 0.73046882] | [0.14691699 0.75625001 0.84836274 0.84375007] | 1H NMR | 400 MHz | CDCl3 | 8.46 (d, J = 7.6 Hz, 1H), 8.31 (s, 1H), 7.57 (d, J = 7.2 Hz, 1H), 7.47 (t, J = 7.6 Hz, 1H), 7.43 (dd, J = 9.2, 1.6 Hz, 1H), 7.30 (d, J = 8.8 Hz, 1H), 3.73 (s, 3H), 2.87 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.46, 8.46), ('s', [], '1H', 8.31, 8.31), ('d', ['7.2Hz'], '1H', 7.57, 7.57), ('t', ['7.6Hz'], '1H', 7.47, 7.47), ('dd', ['9.2Hz', '1.6Hz'], '1H', 7.43, 7.43), ('d', ['8.8Hz'], '1H', 7.3, 7.3), ('s', [], '3H', 3.73, 3.73), ('s', [], '3H', 2.87, 2.87)] | 12 | 8 | 12 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(C)c3ccc(Cl)cc3c12 | 4 | 4 | [0.14967859 0.62734376 0.27229351 0.73046882] | [0.14691699 0.75625001 0.84836274 0.84375007] | 13C NMR | 100 MHz | CDCl3 | 161.5, 137.0, 136.7, 134.5, 131.7, 128.3, 127.8, 127.4, 127.33, 127.26, 127.0, 121.9, 115.9, 30.4, 25.8 | null | [(161.5, None, None), (137.0, None, None), (136.7, None, None), (134.5, None, None), (131.7, None, None), (128.3, None, None), (127.8, None, None), (127.4, None, None), (127.33, None, None), (127.26, None, None), (127.0, None, None), (121.9, None, None), (115.9, None, None), (30.4, None, None), (25.8, None, None)] | 15 | 15 | 15 |
10.1039_c6sc01148a | O(c1ccc2c(c1)c1c(C)cccc1c(=O)n2C)C(F)(F)F | 5 | 5 | [0.1502309 0.18212892 0.27643591 0.28984376] | [0.14691699 0.3121094 0.84836274 0.39882814] | 1H NMR | 400 MHz | CDCl3 | 8.48 (dd, J = 7.6, 0.8 Hz, 1H), 8.28 (s, 1H), 7.59 (d, J = 7.2 Hz, 1H), 7.49 (t, J = 7.6 Hz, 1H), 7.41 (d, J = 8.8 Hz, 1H), 7.37 (dd, J = 9.2, 1.6 Hz, 1H), 3.76 (s, 3H), 2.89 (s, 3H) | null | [('dd', ['7.6Hz', '0.8Hz'], '1H', 8.48, 8.48), ('s', [], '1H', 8.28, 8.28), ('d', ['7.2Hz'], '1H', 7.59, 7.59), ('t', ['7.6Hz'], '1H', 7.49, 7.49), ('d', ['8.8Hz'], '1H', 7.41, 7.41), ('dd', ['9.2Hz', '1.6Hz'], '1H', 7.37, 7.37), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 2.89, 2.89)] | 12 | 8 | 12 |
10.1039_c6sc01148a | O(c1ccc2c(c1)c1c(C)cccc1c(=O)n2C)C(F)(F)F | 5 | 5 | [0.1502309 0.18212892 0.27643591 0.28984376] | [0.14691699 0.3121094 0.84836274 0.39882814] | 13C NMR | 100 MHz | CDCl3 | 161.6, 143.3 (d, J = 2.6 Hz), 137.1, 136.8, 134.5, 131.8, 128.0, 127.5, 127.4, 121.6, 121.2, 120.7 (q, J = 255.4 Hz), 120.4, 115.7, 30.5, 25.6 | null | [(161.6, None, None), (143.3, 'd', 2.6), (137.1, None, None), (136.8, None, None), (134.5, None, None), (131.8, None, None), (128.0, None, None), (127.5, None, None), (127.4, None, None), (121.6, None, None), (121.2, None, None), (120.7, 'q', 255.4), (120.4, None, None), (115.7, None, None), (30.5, None, None), (25.6, ... | 16 | 16 | 16 |
10.1039_c6sc01148a | C(c1ccc2c(c1)c1c(C)cccc1c(=O)n2C)#N | 5 | 5 | [0.14995474 0.55234377 0.27560743 0.65625 ] | [0.14691699 0.68203126 0.84836274 0.76953132] | 1H NMR | 400 MHz | CDCl3 | 8.65 (s, 1H), 8.47 (d, J = 7.6 Hz, 1H), 7.77 (dd, J = 8.4, 1.2 Hz, 1H), 7.65 (d, J = 7.2 Hz, 1H), 7.54 (t, J = 7.6 Hz, 1H), 7.48 (d, J = 8.4 Hz, 1H), 3.78 (s, 3H), 2.92 (s, 3H) | null | [('s', [], '1H', 8.65, 8.65), ('d', ['7.6Hz'], '1H', 8.47, 8.47), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.77, 7.77), ('d', ['7.2Hz'], '1H', 7.65, 7.65), ('t', ['7.6Hz'], '1H', 7.54, 7.54), ('d', ['8.4Hz'], '1H', 7.48, 7.48), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 2.92, 2.92)] | 12 | 8 | 12 |
10.1039_c6sc01148a | C(c1ccc2c(c1)c1c(C)cccc1c(=O)n2C)#N | 5 | 5 | [0.14995474 0.55234377 0.27560743 0.65625 ] | [0.14691699 0.68203126 0.84836274 0.76953132] | 13C NMR | 100 MHz | CDCl3 | 161.7, 141.2, 137.5, 134.6, 131.8, 131.6, 131.2, 128.5, 127.5, 127.3, 121.2, 119.0, 115.5, 105.0, 30.6, 25.7 | null | [(161.7, None, None), (141.2, None, None), (137.5, None, None), (134.6, None, None), (131.8, None, None), (131.6, None, None), (131.2, None, None), (128.5, None, None), (127.5, None, None), (127.3, None, None), (121.2, None, None), (119.0, None, None), (115.5, None, None), (105.0, None, None), (30.6, None, None), (25.7... | 16 | 16 | 16 |
10.1039_c6sc01148a | C(n1c(=O)c2cccc(C)c2c2ccccc12)C | 6 | 6 | [0.14967859 0.10957032 0.26815112 0.19238283] | [0.14802163 0.21953126 0.84946742 0.30546878] | 1H NMR | 400 MHz | CDCl3 | 8.52 (d, J = 7.6 Hz, 1H), 8.43 (d, J = 8.4 Hz, 1H), 7.58 (d, J = 7.2 Hz, 1H), 7.52 (td, J = 7.8, 1.2 Hz, 1H), 7.44-7.48 (m, 2H), 7.27 (td, J = 7.6, 1.2 Hz, 1H), 4.45 (q, J = 7.2 Hz, 2H), 2.92 (s, 3H), 1.43 (t, J = 7.2 Hz, 3H) | null | [('d', ['7.6Hz'], '1H', 8.52, 8.52), ('d', ['8.4Hz'], '1H', 8.43, 8.43), ('d', ['7.2Hz'], '1H', 7.58, 7.58), ('td', ['7.8Hz', '1.2Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 7.48, 7.44), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.27, 7.27), ('q', ['7.2Hz'], '2H', 4.45, 4.45), ('s', [], '3H', 2.92, 2.92), ('t', ['7.2Hz'], '3H', 1.... | 15 | 10 | 15 |
10.1039_c6sc01148a | C(n1c(=O)c2cccc(C)c2c2ccccc12)C | 6 | 6 | [0.14967859 0.10957032 0.26815112 0.19238283] | [0.14802163 0.21953126 0.84946742 0.30546878] | 13C NMR | 100 MHz | CDCl3 | 161.4, 137.1, 136.8, 134.3, 133.0, 128.6, 128.0, 127.3, 127.1, 121.3, 121.0, 114.6, 38.0, 26.0, 12.6 | null | [(161.4, None, None), (137.1, None, None), (136.8, None, None), (134.3, None, None), (133.0, None, None), (128.6, None, None), (128.0, None, None), (127.3, None, None), (127.1, None, None), (121.3, None, None), (121.0, None, None), (114.6, None, None), (38.0, None, None), (26.0, None, None), (12.6, None, None)] | 16 | 16 | 15 |
10.1039_c6sc01148a | CCCCn1c(=O)c2cccc(C)c2c2c1cccc2 | 6 | 6 | [0.14967859 0.46015626 0.27256968 0.54453127] | [0.14802163 0.57031254 0.84946742 0.65781256] | 1H NMR | 400 MHz | CDCl3 | 8.53 (dd, J = 7.8, 1.0 Hz, 1H), 8.45 (d, J = 8.0 Hz, 1H), 7.59 (dd, J = 7.6, 0.8 Hz, 1H), 7.53 (ddd, J = 8.4, 7.6, 1.2 Hz, 1H), 7.47 (t, J = 7.6 Hz, 1H), 7.44 (dd, J = 8.4, 1.2 Hz, 1H), 7.28 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 4.38 (t, J = 8.0 Hz, 2H), 2.94 (s, 3H), 1.81 (tt, J = 7.6, 7.6 Hz, 2H), 1.52 (tq, J = 7.6, 7.6 H... | null | [('dd', ['7.8Hz', '1.0Hz'], '1H', 8.53, 8.53), ('d', ['8.0Hz'], '1H', 8.45, 8.45), ('dd', ['7.6Hz', '0.8Hz'], '1H', 7.59, 7.59), ('ddd', ['8.4Hz', '7.6Hz', '1.2Hz'], '1H', 7.53, 7.53), ('t', ['7.6Hz'], '1H', 7.47, 7.47), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.44, 7.44), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.28, 7.28... | 19 | 12 | 19 |
10.1039_c6sc01148a | CCCCn1c(=O)c2cccc(C)c2c2c1cccc2 | 6 | 6 | [0.14967859 0.46015626 0.27256968 0.54453127] | [0.14802163 0.57031254 0.84946742 0.65781256] | 13C NMR | 100 MHz | CDCl3 | 161.7, 137.4, 136.9, 134.4, 133.1, 128.7, 128.1, 127.4, 127.32, 127.26, 121.4, 121.1, 114.9, 42.9, 29.4, 26.1, 20.4, 13.9 | null | [(161.7, None, None), (137.4, None, None), (136.9, None, None), (134.4, None, None), (133.1, None, None), (128.7, None, None), (128.1, None, None), (127.4, None, None), (127.32, None, None), (127.26, None, None), (121.4, None, None), (121.1, None, None), (114.9, None, None), (42.9, None, None), (29.4, None, None), (26.... | 18 | 18 | 18 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(CCC(C)C)c3ccccc3c12 | 7 | 7 | [0.1502309 0.09169922 0.31924067 0.17373048] | [0.14802163 0.20039063 0.84836274 0.28710939] | 13C NMR | 100 MHz | CDCl3 | 161.5, 137.3, 136.7, 134.2, 133.0, 128.6, 128.0, 127.3, 127.1 (2C), 121.2, 121.0, 114.7, 41.6, 35.8, 26.6, 26.0, 22.5 (2C) | null | [(161.5, None, None), (137.3, None, None), (136.7, None, None), (134.2, None, None), (133.0, None, None), (128.6, None, None), (128.0, None, None), (127.3, None, None), (127.1, None, None), (121.2, None, None), (121.0, None, None), (114.7, None, None), (41.6, None, None), (35.8, None, None), (26.6, None, None), (26.0, ... | 19 | 18 | 17 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(-c3ccccc3)c3ccccc3c12 | 7 | 7 | [0.14967859 0.48046879 0.27229351 0.56640629] | [0.14802163 0.58984379 0.84946742 0.67421876] | 1H NMR | 400 MHz | CDCl3 | 8.53 (d, J = 8.0 Hz, 1H), 8.45 (dd, J = 7.8, 0.8 Hz, 1H), 7.58-7.64 (m, 3H), 7.52 (t, J = 7.6 Hz, 1H), 7.49 (t, J = 7.6 Hz, 1H), 7.32 (d, J = 7.6 Hz, 2H), 7.26 (tt, J = 5.2, 5.2 Hz, 2H), 6.73 (dd, J = 7.2, 1.6 Hz, 1H), 2.98 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.53, 8.53), ('dd', ['7.8Hz', '0.8Hz'], '1H', 8.45, 8.45), ('m', [], '3H', 7.64, 7.58), ('t', ['7.6Hz'], '1H', 7.52, 7.52), ('t', ['7.6Hz'], '1H', 7.49, 7.49), ('d', ['7.6Hz'], '2H', 7.32, 7.32), ('tt', ['5.2Hz', '5.2Hz'], '2H', 7.26, 7.26), ('dd', ['7.2Hz', '1.6Hz'], '1H', 6.73, 6.73), ('s', []... | 15 | 11 | 15 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(-c3ccccc3)c3ccccc3c12 | 7 | 7 | [0.14967859 0.48046879 0.27229351 0.56640629] | [0.14802163 0.58984379 0.84946742 0.67421876] | 13C NMR | 100 MHz | CDCl3 | 161.8, 139.3, 138.4, 137.2, 134.5, 133.3, 130.1, 129.0, 128.6, 128.1, 127.54, 127.46, 127.36, 127.35, 121.7, 120.5, 116.8, 26.0 | null | [(161.8, None, None), (139.3, None, None), (138.4, None, None), (137.2, None, None), (134.5, None, None), (133.3, None, None), (130.1, None, None), (129.0, None, None), (128.6, None, None), (128.1, None, None), (127.54, None, None), (127.46, None, None), (127.36, None, None), (127.35, None, None), (121.7, None, None), ... | 20 | 18 | 18 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(C)c3c4ccccc4ccc3c12 | 8 | 8 | [0.14995474 0.09003907 0.30073797 0.17285158] | [0.14691699 0.20039063 0.84836274 0.30664062] | 1H NMR | 400 MHz | CDCl3 | 8.50 (d, J = 7.6 Hz, 1H), 8.38 (d, J = 8.8 Hz, 1H), 8.26 (d, J = 8.4 Hz, 1H), 7.86 (dd, J = 7.2, 1.2 Hz, 1H), 7.64 (d, J = 8.8 Hz, 1H), 7.58 (d, J = 7.2 Hz, 1H), 7.45-7.53 (m, 3H), 3.98 (s, 3H), 2.94 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.5, 8.5), ('d', ['8.8Hz'], '1H', 8.38, 8.38), ('d', ['8.4Hz'], '1H', 8.26, 8.26), ('dd', ['7.2Hz', '1.2Hz'], '1H', 7.86, 7.86), ('d', ['8.8Hz'], '1H', 7.64, 7.64), ('d', ['7.2Hz'], '1H', 7.58, 7.58), ('m', [], '3H', 7.53, 7.45), ('s', [], '3H', 3.98, 3.98), ('s', [], '3H', 2.94, 2.94)] | 15 | 11 | 15 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(C)c3c4ccccc4ccc3c12 | 8 | 8 | [0.14995474 0.09003907 0.30073797 0.17285158] | [0.14691699 0.20039063 0.84836274 0.30664062] | 13C NMR | 100 MHz | CDCl3 | 164.7, 137.0, 136.8, 134.2, 133.8, 133.5, 127.9, 127.3, 127.0, 126.9, 126.4, 125.5, 124.5, 124.3, 124.0, 122.2, 118.8, 41.2, 25.8 | null | [(164.7, None, None), (137.0, None, None), (136.8, None, None), (134.2, None, None), (133.8, None, None), (133.5, None, None), (127.9, None, None), (127.3, None, None), (127.0, None, None), (126.9, None, None), (126.4, None, None), (125.5, None, None), (124.5, None, None), (124.3, None, None), (124.0, None, None), (122... | 19 | 19 | 19 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n3c4c(cccc4c12)CCC3 | 8 | 8 | [0.14967859 0.46093754 0.27919751 0.54375003] | [0.14636467 0.57070314 0.84891508 0.65820312] | 1H NMR | 400 MHz | CDCl3 | 8.51 (dd, J = 8.0, 1.2 Hz, 1H), 8.27 (d, J = 8.0 Hz, 1H), 7.60 (d, J = 6.8 Hz, 1H), 7.48 (t, J = 8.0 Hz, 1H), 7.30 (dd, J = 7.2, 1.2 Hz, 1H), 7.19 (t, J = 8.0 Hz, 1H), 4.29 (t, J = 7.2 Hz, 2H), 3.05 (t, J = 6.2 Hz, 2H), 2.94 (s, 3H), 2.14 (tt, J = 7.2, 6.0 Hz, 2H) | null | [('dd', ['8.0Hz', '1.2Hz'], '1H', 8.51, 8.51), ('d', ['8.0Hz'], '1H', 8.27, 8.27), ('d', ['6.8Hz'], '1H', 7.6, 7.6), ('t', ['8.0Hz'], '1H', 7.48, 7.48), ('dd', ['7.2Hz', '1.2Hz'], '1H', 7.3, 7.3), ('t', ['8.0Hz'], '1H', 7.19, 7.19), ('t', ['7.2Hz'], '2H', 4.29, 4.29), ('t', ['6.2Hz'], '2H', 3.05, 3.05), ('s', [], '3H',... | 15 | 10 | 15 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n3c4c(cccc4c12)CCC3 | 8 | 8 | [0.14967859 0.46093754 0.27919751 0.54375003] | [0.14636467 0.57070314 0.84891508 0.65820312] | 13C NMR | 100 MHz | CDCl3 | 161.5, 136.7, 134.8, 134.4, 133.3, 128.8, 127.2, 127.1, 126.9, 126.1, 125.2, 120.9, 120.7, 43.3, 28.6, 26.0, 20.7 | null | [(161.5, None, None), (136.7, None, None), (134.8, None, None), (134.4, None, None), (133.3, None, None), (128.8, None, None), (127.2, None, None), (127.1, None, None), (126.9, None, None), (126.1, None, None), (125.2, None, None), (120.9, None, None), (120.7, None, None), (43.3, None, None), (28.6, None, None), (26.0,... | 17 | 17 | 17 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n3c4c(cccc4c12)CCCC3 | 9 | 9 | [0.14995474 0.09082032 0.28969158 0.18808594] | [0.1474693 0.20039063 0.84891508 0.28789064] | 1H NMR | 400 MHz | CDCl3 | 8.44 (d, J = 7.6 Hz, 1H), 8.16 (d, J = 8.4 Hz, 1H), 7.55 (d, J = 7.2 Hz, 1H), 7.43 (t, J = 7.6 Hz, 1H), 7.23 (d, J = 7.2 Hz, 1H), 7.13 (t, J = 7.8 Hz, 1H), 4.38 (t, J = 5.6 Hz, 2H), 3.16 (t, J = 5.6 Hz, 2H), 2.89 (s, 3H), 2.15 (tt, J = 6.8, 6.4 Hz, 2H), 2.00 (tt, J = 6.8, 6.4 Hz, 2H) | null | [('d', ['7.6Hz'], '1H', 8.44, 8.44), ('d', ['8.4Hz'], '1H', 8.16, 8.16), ('d', ['7.2Hz'], '1H', 7.55, 7.55), ('t', ['7.6Hz'], '1H', 7.43, 7.43), ('d', ['7.2Hz'], '1H', 7.23, 7.23), ('t', ['7.8Hz'], '1H', 7.13, 7.13), ('t', ['5.6Hz'], '2H', 4.38, 4.38), ('t', ['5.6Hz'], '2H', 3.16, 3.16), ('s', [], '3H', 2.89, 2.89), ('... | 17 | 11 | 17 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n3c4c(cccc4c12)CCCC3 | 9 | 9 | [0.14995474 0.09082032 0.28969158 0.18808594] | [0.1474693 0.20039063 0.84891508 0.28789064] | 13C NMR | 100 MHz | CDCl3 | 163.1, 138.9, 136.6, 134.1, 133.8, 131.6, 130.7, 127.5, 126.9, 126.6, 125.4, 122.4, 121.6, 46.2, 33.5, 25.7, 25.6, 23.7 | null | [(163.1, None, None), (138.9, None, None), (136.6, None, None), (134.1, None, None), (133.8, None, None), (131.6, None, None), (130.7, None, None), (127.5, None, None), (126.9, None, None), (126.6, None, None), (125.4, None, None), (122.4, None, None), (121.6, None, None), (46.2, None, None), (33.5, None, None), (25.7,... | 18 | 18 | 18 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n3c4c(cccc4c12)C=Cc1c-3cccc1 | 9 | 9 | [0.14995474 0.45898441 0.29438629 0.5542969 ] | [0.14691699 0.57031254 0.84891508 0.65781256] | 1H NMR | 400 MHz | CDCl3 | 8.37 (d, J = 7.6 Hz, 1H), 8.02 (d, J = 8.0 Hz, 1H), 7.61 (d, J = 7.6 Hz, 1H), 7.45 (t, J = 7.6 Hz, 1H), 7.20-7.26 (m, 4H), 7.15 (d, J = 7.6 Hz, 1H), 6.80 (d, J = 11.6 Hz, 1H), 6.75 (d, J = 6.8 Hz, 1H), 6.62 (d, J = 11.2 Hz, 1H), 2.90 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.37, 8.37), ('d', ['8.0Hz'], '1H', 8.02, 8.02), ('d', ['7.6Hz'], '1H', 7.61, 7.61), ('t', ['7.6Hz'], '1H', 7.45, 7.45), ('m', [], '4H', 7.26, 7.2), ('d', ['7.6Hz'], '1H', 7.15, 7.15), ('d', ['11.6Hz'], '1H', 6.8, 6.8), ('d', ['6.8Hz'], '1H', 6.75, 6.75), ('d', ['11.2Hz'], '1H', 6.62, 6.62), ('s... | 15 | 13 | 15 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n3c4c(cccc4c12)C=Cc1c-3cccc1 | 9 | 9 | [0.14995474 0.45898441 0.29438629 0.5542969 ] | [0.14691699 0.57031254 0.84891508 0.65781256] | 13C NMR | 100 MHz | CDCl3 | 167.5, 142.9, 142.8, 137.1, 134.8, 134.4, 134.2, 132.7, 131.3, 131.1, 130.7, 130.0, 129.9, 129.4, 129.0, 127.4, 127.2 (2C), 126.0, 124.9, 124.3, 24.1 | null | [(167.5, None, None), (142.9, None, None), (142.8, None, None), (137.1, None, None), (134.8, None, None), (134.4, None, None), (134.2, None, None), (132.7, None, None), (131.3, None, None), (131.1, None, None), (130.7, None, None), (130.0, None, None), (129.9, None, None), (129.4, None, None), (129.0, None, None), (127... | 22 | 22 | 21 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n3c4c(cccc4c12)Oc1ccccc1C3 | 10 | 10 | [0.14995474 0.090625 0.32504003 0.19101563] | [0.14691699 0.20039063 0.84836274 0.28789064] | 1H NMR | 400 MHz | CDCl3 | 8.43 (dd, J = 8.0, 1.2 Hz, 1H), 8.03 (dd, J = 8.0, 1.2 Hz, 1H), 7.57 (dd, J = 7.6, 0.8 Hz, 1H), 7.53 (dd, J = 7.6, 1.2 Hz, 1H), 7.46 (t, J = 7.6 Hz, 1H), 7.43 (dd, J = 7.6, 1.6 Hz, 1H), 7.32 (td, J = 8.0, 1.6 Hz, 1H), 7.24 (dd, J = 8.0, 0.8 Hz, 1H), 7.18 (t, J = 8.0 Hz, 1H), 7.17 (td, J = 7.2, 1.2 Hz, 1H), 5.76 (s, 2H)... | null | [('dd', ['8.0Hz', '1.2Hz'], '1H', 8.43, 8.43), ('dd', ['8.0Hz', '1.2Hz'], '1H', 8.03, 8.03), ('dd', ['7.6Hz', '0.8Hz'], '1H', 7.57, 7.57), ('dd', ['7.6Hz', '1.2Hz'], '1H', 7.53, 7.53), ('t', ['7.6Hz'], '1H', 7.46, 7.46), ('dd', ['7.6Hz', '1.6Hz'], '1H', 7.43, 7.43), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.32, 7.32), ('dd', ... | 15 | 12 | 15 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n3c4c(cccc4c12)Oc1ccccc1C3 | 10 | 10 | [0.14995474 0.090625 0.32504003 0.19101563] | [0.14691699 0.20039063 0.84836274 0.28789064] | 13C NMR | 100 MHz | CDCl3 | 158.9, 145.6, 136.8, 134.3, 133.5, 130.1, 129.9, 129.8, 129.1, 127.4, 127.1, 126.9, 125.4, 124.1, 123.3, 122.00, 121.95, 119.3, 44.0, 25.4 | null | [(158.9, None, None), (145.6, None, None), (136.8, None, None), (134.3, None, None), (133.5, None, None), (130.1, None, None), (129.9, None, None), (129.8, None, None), (129.1, None, None), (127.4, None, None), (127.1, None, None), (126.9, None, None), (125.4, None, None), (124.1, None, None), (123.3, None, None), (122... | 21 | 21 | 20 |
10.1039_c6sc01148a | O(c1cccc2c(=O)n(C)c3ccccc3c12)C | 10 | 10 | [0.14995474 0.46171878 0.27533128 0.54453127] | [0.1474693 0.57070314 0.85057205 0.73242195] | 1H NMR | 400 MHz | CDCl3 | 9.27 (d, J = 8.4 Hz, 1H), 8.26 (d, J = 8.0 Hz, 1H), 7.49-7.54 (m, 2H), 7.39 (d, J = 8.4 Hz, 1H), 7.28 (t, J = 8.4 Hz, 2H), 4.06 (s, 3H), 3.80 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 9.27, 9.27), ('d', ['8.0Hz'], '1H', 8.26, 8.26), ('m', [], '2H', 7.54, 7.49), ('d', ['8.4Hz'], '1H', 7.39, 7.39), ('t', ['8.4Hz'], '2H', 7.28, 7.28), ('s', [], '3H', 4.06, 4.06), ('s', [], '3H', 3.8, 3.8)] | 13 | 9 | 13 |
10.1039_c6sc01148a | O(c1cccc2c(=O)n(C)c3ccccc3c12)C | 10 | 10 | [0.14995474 0.46171878 0.27533128 0.54453127] | [0.1474693 0.57070314 0.85057205 0.73242195] | 13C NMR | 100 MHz | CDCl3 | 161.4, 157.4, 137.6, 128.9, 128.6, 128.0, 127.7, 123.2, 122.2, 121.1, 119.2, 114.4, 114.3, 55.9, 30.3 | null | [(161.4, None, None), (157.4, None, None), (137.6, None, None), (128.9, None, None), (128.6, None, None), (128.0, None, None), (127.7, None, None), (123.2, None, None), (122.2, None, None), (121.1, None, None), (119.2, None, None), (114.4, None, None), (114.3, None, None), (55.9, None, None), (30.3, None, None)] | 15 | 15 | 15 |
10.1039_c6sc01148a | c1(-c2cccc3c(=O)n(C)c4ccccc4c23)ccccc1 | 10 | 10 | [0.14940243 0.77656254 0.27229351 0.86250004] | [0.14857395 0.88750003 0.84725811 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.62 (t, J = 7.6 Hz, 1H), 7.57 (d, J = 4.8 Hz, 2H), 7.42-7.47 (m, 3H), 7.34-7.38 (m, 5H), 6.77 (dt, J = 8.4, 4.0 Hz, 1H), 3.80 (s, 3H) | null | [('t', ['7.6Hz'], '1H', 8.62, 8.62), ('d', ['4.8Hz'], '2H', 7.57, 7.57), ('m', [], '3H', 7.47, 7.42), ('m', [], '5H', 7.38, 7.34), ('dt', ['8.4Hz', '4.0Hz'], '1H', 6.77, 6.77), ('s', [], '3H', 3.8, 3.8)] | 15 | 11 | 15 |
10.1039_c6sc01148a | c1(-c2cccc3c(=O)n(C)c4ccccc4c23)ccccc1 | 10 | 10 | [0.14940243 0.77656254 0.27229351 0.86250004] | [0.14857395 0.88750003 0.84725811 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 161.7, 143.4, 139.4, 138.3, 136.2, 131.6, 129.1, 128.9, 128.8, 128.3, 127.4, 127.2, 127.1, 121.0, 119.4, 114.6, 30.3 | null | [(161.7, None, None), (143.4, None, None), (139.4, None, None), (138.3, None, None), (136.2, None, None), (131.6, None, None), (129.1, None, None), (128.9, None, None), (128.8, None, None), (128.3, None, None), (127.4, None, None), (127.2, None, None), (127.1, None, None), (121.0, None, None), (119.4, None, None), (114... | 20 | 18 | 17 |
10.1039_c6sc01148a | Cn1c(=O)c2cccc(F)c2c2ccccc21 | 11 | 11 | [0.14967859 0.29492189 0.27505511 0.38476566] | [0.14636467 0.40468751 0.85167668 0.60312502] | 1H NMR | 400 MHz | CDCl3 | 8.71 (ddd, J = 8.4, 3.6, 1.2 Hz, 1H), 8.41 (dd, J = 8.0, 1.2 Hz, 1H), 7.44-7.58 (m, 3H), 7.42 (d, J = 8.0 Hz, 1H), 7.32 (tt, J = 7.6, 0.8 Hz, 1H), 3.80 (s, 3H) | null | [('ddd', ['8.4Hz', '3.6Hz', '1.2Hz'], '1H', 8.71, 8.71), ('dd', ['8.0Hz', '1.2Hz'], '1H', 8.41, 8.41), ('m', [], '3H', 7.58, 7.44), ('d', ['8.0Hz'], '1H', 7.42, 7.42), ('tt', ['7.6Hz', '0.8Hz'], '1H', 7.32, 7.32), ('s', [], '3H', 3.8, 3.8)] | 10 | 8 | 10 |
10.1039_c6sc01148a | Cn1c(=O)c2cccc(F)c2c2ccccc21 | 11 | 11 | [0.14967859 0.29492189 0.27505511 0.38476566] | [0.14636467 0.40468751 0.85167668 0.60312502] | 13C NMR | 100 MHz | CDCl3 | 160.6 (d, J = 3.4 Hz), 159.9 (d, J = 252.4 Hz), 137.8, 129.7 (d, J = 2.1 Hz), 128.2, 128.0 (d, J = 15.4 Hz), 127.9 (d, J = 3.1 Hz), 124.9 (d, J = 2.7 Hz), 122.8 (d, J = 1.8 Hz), 122.4 (d, J = 9.0 Hz), 119.8 (d, J = 24.8 Hz), 117.0 (d, J = 5.2 Hz), 114.7, 30.3 | null | [(160.6, 'd', 3.4), (159.9, 'd', 252.4), (137.8, None, None), (129.7, 'd', 2.1), (128.2, None, None), (128.0, 'd', 15.4), (127.9, 'd', 3.1), (124.9, 'd', 2.7), (122.8, 'd', 1.8), (122.4, 'd', 9.0), (119.8, 'd', 24.8), (117.0, 'd', 5.2), (114.7, None, None), (30.3, None, None)] | 14 | 14 | 14 |
10.1039_c6sc01148a | Cn1c(=O)c2cccc(Cl)c2c2ccccc21 | 11 | 11 | [0.14967859 0.64609381 0.27505511 0.72890626] | [0.14802163 0.75625001 0.84836274 0.84296879] | 1H NMR | 400 MHz | CDCl3 | 9.43 (d, J = 8.4 Hz, 1H), 8.58 (d, J = 7.6 Hz, 1H), 7.80 (d, J = 7.6 Hz, 1H), 7.57 (t, J = 7.6 Hz, 1H), 7.46 (t, J = 7.8 Hz, 1H), 7.42 (d, J = 8.4 Hz, 1H), 7.31 (t, J = 7.8 Hz, 1H), 3.78 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 9.43, 9.43), ('d', ['7.6Hz'], '1H', 8.58, 8.58), ('d', ['7.6Hz'], '1H', 7.8, 7.8), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('t', ['7.8Hz'], '1H', 7.46, 7.46), ('d', ['8.4Hz'], '1H', 7.42, 7.42), ('t', ['7.8Hz'], '1H', 7.31, 7.31), ('s', [], '3H', 3.78, 3.78)] | 10 | 8 | 10 |
10.1039_c6sc01148a | Cn1c(=O)c2cccc(Cl)c2c2ccccc21 | 11 | 11 | [0.14967859 0.64609381 0.27505511 0.72890626] | [0.14802163 0.75625001 0.84836274 0.84296879] | 13C NMR | 100 MHz | CDCl3 | 160.8, 138.2, 136.3, 130.8, 130.3, 129.9, 128.7, 128.3, 127.7 (2C), 121.8, 118.5, 114.7, 30.5 | null | [(160.8, None, None), (138.2, None, None), (136.3, None, None), (130.8, None, None), (130.3, None, None), (129.9, None, None), (128.7, None, None), (128.3, None, None), (127.7, None, None), (121.8, None, None), (118.5, None, None), (114.7, None, None), (30.5, None, None)] | 14 | 14 | 13 |
10.1039_c6sc01148a | O(c1cccc2c(=O)n(C)c3ccccc3c12)C(F)(F)F | 12 | 12 | [0.14940243 0.18320313 0.27505511 0.27070313] | [0.14802163 0.29257815 0.84946742 0.38007813] | 1H NMR | 400 MHz | CDCl3 | 8.87 (d, J = 8.4 Hz, 1H), 8.60 (d, J = 8.0 Hz, 1H), 7.67 (d, J = 8.0 Hz, 2H), 7.57 (t, J = 7.6 Hz, 1H), 7.43 (d, J = 8.4 Hz, 1H), 7.32 (t, J = 7.6 Hz, 1H), 3.80 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.87, 8.87), ('d', ['8.0Hz'], '1H', 8.6, 8.6), ('d', ['8.0Hz'], '2H', 7.67, 7.67), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('d', ['8.4Hz'], '1H', 7.43, 7.43), ('t', ['7.6Hz'], '1H', 7.32, 7.32), ('s', [], '3H', 3.8, 3.8)] | 10 | 8 | 10 |
10.1039_c6sc01148a | O(c1cccc2c(=O)n(C)c3ccccc3c12)C(F)(F)F | 12 | 12 | [0.14940243 0.18320313 0.27505511 0.27070313] | [0.14802163 0.29257815 0.84946742 0.38007813] | 13C NMR | 100 MHz | CDCl3 | 160.4, 145.6 (d, J = 1.9 Hz), 138.2, 130.1, 128.3, 128.1, 127.82, 127.78, 126.9, 126.0, 122.8, 120.6 (q, J = 257.3 Hz), 117.1, 114.9, 30.4 | null | [(160.4, None, None), (145.6, 'd', 1.9), (138.2, None, None), (130.1, None, None), (128.3, None, None), (128.1, None, None), (127.82, None, None), (127.78, None, None), (126.9, None, None), (126.0, None, None), (122.8, None, None), (120.6, 'q', 257.3), (117.1, None, None), (114.9, None, None), (30.4, None, None)] | 15 | 15 | 15 |
10.1039_c6sc01148a | C(c1cccc2c(=O)n(C)c3ccccc3c12)(F)(F)F | 12 | 12 | [0.14995474 0.51718752 0.2758836 0.6171875 ] | [0.14802163 0.62656256 0.84946742 0.71406254] | 1H NMR | 400 MHz | CDCl3 | 8.82 (d, J = 8.0 Hz, 1H), 8.36 (d, J = 8.4 Hz, 1H), 8.16 (d, J = 7.6 Hz, 1H), 7.67 (t, J = 7.6 Hz, 1H), 7.59 (t, J = 7.6 Hz, 1H), 7.43 (d, J = 8.4 Hz, 1H), 7.31 (t, J = 7.6 Hz, 1H), 3.79 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.82, 8.82), ('d', ['8.4Hz'], '1H', 8.36, 8.36), ('d', ['7.6Hz'], '1H', 8.16, 8.16), ('t', ['7.6Hz'], '1H', 7.67, 7.67), ('t', ['7.6Hz'], '1H', 7.59, 7.59), ('d', ['8.4Hz'], '1H', 7.43, 7.43), ('t', ['7.6Hz'], '1H', 7.31, 7.31), ('s', [], '3H', 3.79, 3.79)] | 10 | 8 | 10 |
10.1039_c6sc01148a | C(c1cccc2c(=O)n(C)c3ccccc3c12)(F)(F)F | 12 | 12 | [0.14995474 0.51718752 0.2758836 0.6171875 ] | [0.14802163 0.62656256 0.84946742 0.71406254] | 13C NMR | 100 MHz | CDCl3 | 160.8, 138.3, 133.2, 132.9, 132.5 (q, J = 6.7 Hz), 130.4, 129.0 (q, J = 7.5 Hz), 128.4, 127.0, 125.4 (q, J = 28.4 Hz), 124.8 (q, J = 271.5 Hz), 122.1, 117.6, 114.6, 30.5 | null | [(160.8, None, None), (138.3, None, None), (133.2, None, None), (132.9, None, None), (132.5, 'q', 6.7), (130.4, None, None), (129.0, 'q', 7.5), (128.4, None, None), (127.0, None, None), (125.4, 'q', 28.4), (124.8, 'q', 271.5), (122.1, None, None), (117.6, None, None), (114.6, None, None), (30.5, None, None)] | 15 | 15 | 15 |
10.1039_c6sc01148a | O(c1cc(C)c2c(c1OC)c(=O)n(C)c1ccccc21)C | 13 | 13 | [0.15133554 0.08989258 0.32531618 0.17382814] | [0.1474693 0.20039063 0.84891508 0.30546878] | 1H NMR | 400 MHz | CDCl3 | 8.13 (d, J = 8.4 Hz, 1H), 7.43 (td, J = 7.8, 1.2 Hz, 1H), 7.32 (d, J = 8.4 Hz, 1H), 7.20 (td, J = 7.6, 0.8 Hz, 1H), 7.19 (s, 1H), 4.01 (s, 3H), 3.96 (s, 3H), 3.69 (s, 3H), 2.84 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.13, 8.13), ('td', ['7.8Hz', '1.2Hz'], '1H', 7.43, 7.43), ('d', ['8.4Hz'], '1H', 7.32, 7.32), ('td', ['7.6Hz', '0.8Hz'], '1H', 7.2, 7.2), ('s', [], '1H', 7.19, 7.19), ('s', [], '3H', 4.01, 4.01), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 3.69, 3.69), ('s', [], '3H', 2.84, 2.84)] | 17 | 9 | 17 |
10.1039_c6sc01148a | O(c1cc(C)c2c(c1OC)c(=O)n(C)c1ccccc21)C | 13 | 13 | [0.15133554 0.08989258 0.32531618 0.17382814] | [0.1474693 0.20039063 0.84891508 0.30546878] | 13C NMR | 100 MHz | CDCl3 | 160.3, 151.7, 148.4, 137.5, 130.2, 127.8, 127.6, 127.3, 121.4, 121.2, 121.0, 120.2, 114.0, 61.5, 56.3, 30.1, 25.6 | null | [(160.3, None, None), (151.7, None, None), (148.4, None, None), (137.5, None, None), (130.2, None, None), (127.8, None, None), (127.6, None, None), (127.3, None, None), (121.4, None, None), (121.2, None, None), (121.0, None, None), (120.2, None, None), (114.0, None, None), (61.5, None, None), (56.3, None, None), (30.1,... | 17 | 17 | 17 |
10.1039_c6sc01148a | Cc1cc(F)cc2c(=O)n(C)c3ccccc3c12 | 13 | 13 | [0.15105939 0.46093754 0.30129029 0.54375003] | [0.14691699 0.57031254 0.84891508 0.65781256] | 1H NMR | 400 MHz | CDCl3 | 8.29 (d, J = 8.4 Hz, 1H), 8.10 (dd, J = 8.8, 2.8 Hz, 1H), 7.49 (t, J = 7.6 Hz, 1H), 7.37 (d, J = 8.4 Hz, 1H), 7.24-7.28 (m, 2H), 3.73 (s, 3H), 2.87 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.29, 8.29), ('dd', ['8.8Hz', '2.8Hz'], '1H', 8.1, 8.1), ('t', ['7.6Hz'], '1H', 7.49, 7.49), ('d', ['8.4Hz'], '1H', 7.37, 7.37), ('m', [], '2H', 7.28, 7.24), ('s', [], '3H', 3.73, 3.73), ('s', [], '3H', 2.87, 2.87)] | 12 | 8 | 12 |
10.1039_c6sc01148a | Cc1cc(F)cc2c(=O)n(C)c3ccccc3c12 | 13 | 13 | [0.15105939 0.46093754 0.30129029 0.54375003] | [0.14691699 0.57031254 0.84891508 0.65781256] | 13C NMR | 100 MHz | CDCl3 | 160.9 (d, J = 3.4 Hz), 160.8 (d, J = 246.8 Hz), 137.7 (d, J = 6.9 Hz), 137.5, 129.4 (d, J = 2.0 Hz), 129.1 (d, J = 8.3 Hz), 128.4, 127.1, 124.1 (d, J = 22.1 Hz), 121.7, 120.0, 114.8, 112.5 (d, J = 22.0 Hz), 30.4, 26.0 | null | [(160.9, 'd', 3.4), (160.8, 'd', 246.8), (137.7, 'd', 6.9), (137.5, None, None), (129.4, 'd', 2.0), (129.1, 'd', 8.3), (128.4, None, None), (127.1, None, None), (124.1, 'd', 22.1), (121.7, None, None), (120.0, None, None), (114.8, None, None), (112.5, 'd', 22.0), (30.4, None, None), (26.0, None, None)] | 15 | 15 | 15 |
10.1039_c6sc01148a | C(c1cc(C)c2c(c1)c(=O)n(C)c1ccccc21)(OC)=O | 14 | 14 | [0.15133554 0.09042969 0.34299042 0.19179689] | [0.14802163 0.20039063 0.84891508 0.28789064] | 13C NMR | 100 MHz | CDCl3 | 166.2, 161.2, 138.8, 136.5, 136.4, 134.8, 129.6, 128.7, 128.1 (2C), 127.1, 121.7, 119.8, 114.8, 52.1, 30.3, 25.9 | null | [(166.2, None, None), (161.2, None, None), (138.8, None, None), (136.5, None, None), (136.4, None, None), (134.8, None, None), (129.6, None, None), (128.7, None, None), (128.1, None, None), (127.1, None, None), (121.7, None, None), (119.8, None, None), (114.8, None, None), (52.1, None, None), (30.3, None, None), (25.9,... | 17 | 17 | 16 |
10.1039_c6sc01148a | Cn1c(=O)c2ccc3ccccc3c2c2ccccc21 | 14 | 14 | [0.14967859 0.42500001 0.29438629 0.50625001] | [0.14636467 0.5339844 0.84891508 0.62070318] | 1H NMR | 400 MHz | CDCl3 | 8.79 (d, J = 8.0 Hz, 1H), 8.55 (d, J = 8.0 Hz, 1H), 8.46 (d, J = 8.4 Hz, 1H), 7.95 (dd, J = 8.0, 2.0 Hz, 1H), 7.89 (d, J = 8.8 Hz, 1H), 7.62 (ttd, J = 6.8, 6.8, 1.2 Hz, 2H), 7.54 (t, J = 7.6 Hz, 1H), 7.45 (d, J = 8.4 Hz, 1H), 7.30 (t, J = 7.6 Hz, 1H), 3.80 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.79, 8.79), ('d', ['8.0Hz'], '1H', 8.55, 8.55), ('d', ['8.4Hz'], '1H', 8.46, 8.46), ('dd', ['8.0Hz', '2.0Hz'], '1H', 7.95, 7.95), ('d', ['8.8Hz'], '1H', 7.89, 7.89), ('ttd', ['6.8Hz', '6.8Hz', '1.2Hz'], '2H', 7.62, 7.62), ('t', ['7.6Hz'], '1H', 7.54, 7.54), ('d', ['8.4Hz'], '1H', 7.45, 7.45), (... | 13 | 11 | 13 |
10.1039_c6sc01148a | Cn1c(=O)c2ccc3ccccc3c2c2ccccc21 | 14 | 14 | [0.14967859 0.42500001 0.29438629 0.50625001] | [0.14636467 0.5339844 0.84891508 0.62070318] | 13C NMR | 100 MHz | CDCl3 | 161.7, 138.3, 136.1, 132.5, 129.0, 128.74, 128.72, 128.45, 128.41, 127.7, 127.6, 126.6, 124.4, 123.8, 121.8, 119.4, 114.7, 30.3 | null | [(161.7, None, None), (138.3, None, None), (136.1, None, None), (132.5, None, None), (129.0, None, None), (128.74, None, None), (128.72, None, None), (128.45, None, None), (128.41, None, None), (127.7, None, None), (127.6, None, None), (126.6, None, None), (124.4, None, None), (123.8, None, None), (121.8, None, None), ... | 18 | 18 | 18 |
10.1039_c6sc01148a | O(c1nccc2c(=O)n(C)c3ccccc3c12)C | 14 | 14 | [0.15078323 0.75781257 0.28002599 0.85312506] | [0.14691699 0.86875006 0.84891508 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 9.17 (dd, J = 8.4, 1.2 Hz, 1H), 8.29 (d, J = 5.2 Hz, 1H), 7.98 (d, J = 5.2 Hz, 1H), 7.56 (ddd, J = 8.4, 7.2, 1.6 Hz, 1H), 7.43 (d, J = 7.6 Hz, 1H), 7.34 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 4.22 (s, 3H), 3.82 (s, 3H) | null | [('dd', ['8.4Hz', '1.2Hz'], '1H', 9.17, 9.17), ('d', ['5.2Hz'], '1H', 8.29, 8.29), ('d', ['5.2Hz'], '1H', 7.98, 7.98), ('ddd', ['8.4Hz', '7.2Hz', '1.6Hz'], '1H', 7.56, 7.56), ('d', ['7.6Hz'], '1H', 7.43, 7.43), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.34, 7.34), ('s', [], '3H', 4.22, 4.22), ('s', [], '3H', 3.82, 3.... | 12 | 8 | 12 |
10.1039_c6sc01148a | O(c1nccc2c(=O)n(C)c3ccccc3c12)C | 14 | 14 | [0.15078323 0.75781257 0.28002599 0.85312506] | [0.14691699 0.86875006 0.84891508 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 161.0, 144.0, 138.0, 134.1, 129.4, 128.6, 122.8, 117.9, 117.5, 114.7, 114.4, 54.2, 30.4 | null | [(161.0, None, None), (144.0, None, None), (138.0, None, None), (134.1, None, None), (129.4, None, None), (128.6, None, None), (122.8, None, None), (117.9, None, None), (117.5, None, None), (114.7, None, None), (114.4, None, None), (54.2, None, None), (30.4, None, None)] | 14 | 14 | 13 |
10.1039_c6sc01148a | Cn1c(=O)c2sc3ccccc3c2c2ccccc21 | 15 | 15 | [0.1502309 0.29472657 0.30349957 0.37832033] | [0.14691699 0.40468751 0.85001971 0.49062501] | 1H NMR | 400 MHz | CDCl3 | 8.57-8.60 (m, 2H), 7.96-7.98 (m, 1H), 7.50-7.57 (m, 3H), 7.48 (d, J = 8.4 Hz, 1H), 7.36 (td, J = 7.6, 1.0 Hz, 1H), 3.84 (s, 3H) | null | [('m', [], '2H', 8.6, 8.57), ('m', [], '1H', 7.98, 7.96), ('m', [], '3H', 7.57, 7.5), ('d', ['8.4Hz'], '1H', 7.48, 7.48), ('td', ['7.6Hz', '1.0Hz'], '1H', 7.36, 7.36), ('s', [], '3H', 3.84, 3.84)] | 11 | 9 | 11 |
10.1039_c6sc01148a | Cn1c(=O)c2sc3ccccc3c2c2ccccc21 | 15 | 15 | [0.1502309 0.29472657 0.30349957 0.37832033] | [0.14691699 0.40468751 0.85001971 0.49062501] | 13C NMR | 100 MHz | CDCl3 | 158.4, 142.6, 138.5, 135.8, 135.0, 132.8, 128.5, 126.9, 125.4, 125.2, 123.9, 123.7, 122.4, 119.4, 115.3, 29.9 | null | [(158.4, None, None), (142.6, None, None), (138.5, None, None), (135.8, None, None), (135.0, None, None), (132.8, None, None), (128.5, None, None), (126.9, None, None), (125.4, None, None), (125.2, None, None), (123.9, None, None), (123.7, None, None), (122.4, None, None), (119.4, None, None), (115.3, None, None), (29.... | 16 | 16 | 16 |
10.1039_c6sc01148a | C(n1c(=O)c2cccc(C)c2c2ccccc12)c1ccc(OC)cc1 | 15 | 15 | [0.14995474 0.62812504 0.28803461 0.71640631] | [0.1474693 0.73750004 0.84836274 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 8.59 (d, J = 7.6 Hz, 1H), 8.39 (d, J = 8.0 Hz, 1H), 7.59 (d, J = 7.2 Hz, 1H), 7.47 (t, J = 7.6 Hz, 1H), 7.346-7.354 (m, 2H), 7.18-7.23 (m, 3H), 6.80 (d, J = 8.4 Hz, 2H), 5.56 (s, 2H), 3.71 (s, 3H), 2.91 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.59, 8.59), ('d', ['8.0Hz'], '1H', 8.39, 8.39), ('d', ['7.2Hz'], '1H', 7.59, 7.59), ('t', ['7.6Hz'], '1H', 7.47, 7.47), ('m', [], '2H', 7.35, 7.35), ('m', [], '3H', 7.23, 7.18), ('d', ['8.4Hz'], '2H', 6.8, 6.8), ('s', [], '2H', 5.56, 5.56), ('s', [], '3H', 3.71, 3.71), ('s', [], '3H', 2.91, 2.9... | 19 | 12 | 19 |
10.1039_c6sc01148a | C(n1c(=O)c2cccc(C)c2c2ccccc12)c1ccc(OC)cc1 | 15 | 15 | [0.14995474 0.62812504 0.28803461 0.71640631] | [0.1474693 0.73750004 0.84836274 0.82500003] | 13C NMR | 100 MHz | CDCl3 | 162.1, 158.6, 137.4, 137.0, 134.4, 133.2, 128.6, 128.5, 127.8, 127.5, 127.2, 127.1, 121.5, 120.9, 115.7, 114.1, 55.1, 46.1, 26.0 | null | [(162.1, None, None), (158.6, None, None), (137.4, None, None), (137.0, None, None), (134.4, None, None), (133.2, None, None), (128.6, None, None), (128.5, None, None), (127.8, None, None), (127.5, None, None), (127.2, None, None), (127.1, None, None), (121.5, None, None), (120.9, None, None), (115.7, None, None), (114... | 22 | 20 | 19 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(Cc3ccccc3)c3ccccc3c12 | 16 | 16 | [0.14995474 0.16464844 0.27201737 0.24707033] | [0.14802163 0.27460938 0.84836274 0.36054688] | 1H NMR | 400 MHz | CDCl3 | 8.60 (d, J = 8.0 Hz, 1H), 8.42 (d, J = 8.0 Hz, 1H), 7.61 (d, J = 7.2 Hz, 1H), 7.49 (t, J = 7.6 Hz, 1H), 7.21-7.37 (m, 8H), 5.64 (s, 2H), 2.93 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.6, 8.6), ('d', ['8.0Hz'], '1H', 8.42, 8.42), ('d', ['7.2Hz'], '1H', 7.61, 7.61), ('t', ['7.6Hz'], '1H', 7.49, 7.49), ('m', [], '8H', 7.37, 7.21), ('s', [], '2H', 5.64, 5.64), ('s', [], '3H', 2.93, 2.93)] | 17 | 12 | 17 |
10.1039_c6sc01148a | Cc1cccc2c(=O)n(Cc3ccccc3)c3ccccc3c12 | 16 | 16 | [0.14995474 0.16464844 0.27201737 0.24707033] | [0.14802163 0.27460938 0.84836274 0.36054688] | 13C NMR | 100 MHz | CDCl3 | 164.7, 137.4, 137.1, 136.5, 134.4, 133.2, 128.7, 128.5, 127.8, 127.5, 127.2, 127.0, 126.4, 121.6, 120.9, 115.7, 46.7, 26.0 | null | [(164.7, None, None), (137.4, None, None), (137.1, None, None), (136.5, None, None), (134.4, None, None), (133.2, None, None), (128.7, None, None), (128.5, None, None), (127.8, None, None), (127.5, None, None), (127.2, None, None), (127.0, None, None), (126.4, None, None), (121.6, None, None), (120.9, None, None), (115... | 21 | 19 | 18 |
10.1039_c6sc01148a | Cc1cccc2c(=O)[nH]c3ccccc3c12 | 16 | 16 | [0.14967859 0.49804691 0.2587617 0.5808594 ] | [0.14802163 0.60859379 0.84836274 0.67656253] | 1H NMR | 400 MHz | DMSO-d6 | 11.74 (br s, 1H), 8.45 (d, J = 5.6 Hz, 1H), 8.33 (d, J = 4.8 Hz, 1H), 7.71 (s, 1H), 7.44-7.55 (m, 3H), 7.27 (s, 1H), 2.93 (s, 3H) | null | [('brs', [], '1H', 11.74, 11.74), ('d', ['5.6Hz'], '1H', 8.45, 8.45), ('d', ['4.8Hz'], '1H', 8.33, 8.33), ('s', [], '1H', 7.71, 7.71), ('m', [], '3H', 7.55, 7.44), ('s', [], '1H', 7.27, 7.27), ('s', [], '3H', 2.93, 2.93)] | 11 | 9 | 11 |
10.1039_c6sc01148a | Cc1cccc2c(=O)[nH]c3ccccc3c12 | 16 | 16 | [0.14967859 0.49804691 0.2587617 0.5808594 ] | [0.14802163 0.60859379 0.84836274 0.67656253] | 13C NMR | 100 MHz | DMSO-d6 | 160.9, 137.0 (2C), 135.2, 133.3, 128.8, 127.4, 127.3, 127.2, 126.0, 121.7, 118.8, 116.2, 25.6 | null | [(160.9, None, None), (137.0, None, None), (135.2, None, None), (133.3, None, None), (128.8, None, None), (127.4, None, None), (127.3, None, None), (127.2, None, None), (126.0, None, None), (121.7, None, None), (118.8, None, None), (116.2, None, None), (25.6, None, None)] | 14 | 14 | 13 |
10.1039_d1ob01592c | CN(C)C(=O)Sc1ccccc1 | 2 | 2 | [0.15105939 0.14316407 0.28002599 0.19550782] | [0.14802163 0.20976564 0.85057205 0.3074219 ] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.48 (m, 2H, Ar-H), 7.40-7.37 (m, 3H, Ar-H), 3.09 (s, 3H, CH3), 3.03 (s, 3H, CH3) | null | [('m', [], '2H', 7.51, 7.48), ('m', [], '3H', 7.4, 7.37), ('s', [], '3H', 3.09, 3.09), ('s', [], '3H', 3.03, 3.03)] | 11 | 4 | 11 |
10.1039_d1ob01592c | CN(C)C(=O)Sc1ccccc1 | 2 | 2 | [0.15105939 0.14316407 0.28002599 0.19550782] | [0.14802163 0.20976564 0.85057205 0.3074219 ] | 13C NMR | 100 MHz | CDCl3 | 166.9, 135.7, 129.1, 128.9, 128.8, 36.9 | null | [(166.9, None, None), (135.7, None, None), (129.1, None, None), (128.9, None, None), (128.8, None, None), (36.9, None, None)] | 9 | 6 | 6 |
10.1039_d1ob01592c | CN(C)C(=O)Sc1ccccc1F | 4 | 4 | [0.15105939 0.29765626 0.27974982 0.35546879] | [0.14829779 0.36757814 0.33663874 0.38007813] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.46 (m, 1H, Ar-H), 7.42-7.40 (s, 1H, Ar-H), 7.18-7.13 (m, 2H, Ar-H), 3.13 (s, 3H, CH3), 3.03 (s, 3H, CH3) | null | [('m', [], '1H', 7.51, 7.46), ('s', [], '1H', 7.42, 7.4), ('m', [], '2H', 7.18, 7.13), ('s', [], '3H', 3.13, 3.13), ('s', [], '3H', 3.03, 3.03)] | 10 | 5 | 10 |
10.1039_d1ob01592c | CN(C)C(=O)Sc1ccccc1F | 4 | 4 | [0.15105939 0.29765626 0.27974982 0.35546879] | [0.14829779 0.36757814 0.33663874 0.38007813] | 13C NMR | 100 MHz | CDCl3 | 165.1, 164.2, 137.8, 131.9 (d, J = 8.2 Hz), 124.4 (d, J = 3.8 Hz), 116.2, 115.9, 37.0 | null | [(165.1, None, None), (164.2, None, None), (137.8, None, None), (131.9, 'd', 8.2), (124.4, 'd', 3.8), (116.2, None, None), (115.9, None, None), (37.0, None, None)] | 9 | 8 | 8 |
10.1039_d1ob01592c | CN(C)C(=O)Sc1ccc(Cl)cc1 | 4 | 4 | [0.15133554 0.52109377 0.31178436 0.57734379] | [0.14940243 0.58984379 0.33719105 0.60312502] | 1H NMR | 400 MHz | CDCl3 | 7.41 (d, J = 8.4 Hz, 2H, Ar-H), 7.34 (d, J = 8.4 Hz, 2H, Ar-H), 3.07 (s, 3H, CH3), 3.02 (s, 3H, CH3) | null | [('d', ['8.4Hz'], '2H', 7.41, 7.41), ('d', ['8.4Hz'], '2H', 7.34, 7.34), ('s', [], '3H', 3.07, 3.07), ('s', [], '3H', 3.02, 3.02)] | 10 | 3 | 10 |
10.1039_d1ob01592c | CN(C)C(=O)Sc1ccc(Cl)cc1 | 4 | 4 | [0.15133554 0.52109377 0.31178436 0.57734379] | [0.14940243 0.58984379 0.33719105 0.60312502] | 13C NMR | 100 MHz | CDCl3 | 166.3, 136.9, 135.6, 129.1, 127.4, 36.9 | null | [(166.3, None, None), (136.9, None, None), (135.6, None, None), (129.1, None, None), (127.4, None, None), (36.9, None, None)] | 9 | 6 | 6 |
10.1039_d1ob01592c | CN(C)C(=O)Sc1ccc([N+](=O)[O-])cc1 | 5 | 5 | [0.15133554 0.11289063 0.32476386 0.16992189] | [0.1474693 0.18632814 0.84725811 0.28789064] | 1H NMR | 400 MHz | CDCl3 | 8.22 (d, J = 8.8 Hz, 2H, Ar-H), 7.68 (d, J = 9.2 Hz, 2H, Ar-H), 3.12 (s, 3H, CH3), 3.06 (s, 3H, CH3) | null | [('d', ['8.8Hz'], '2H', 8.22, 8.22), ('d', ['9.2Hz'], '2H', 7.68, 7.68), ('s', [], '3H', 3.12, 3.12), ('s', [], '3H', 3.06, 3.06)] | 10 | 3 | 10 |
10.1039_d1ob01592c | CN(C)C(=O)Sc1ccc([N+](=O)[O-])cc1 | 5 | 5 | [0.15133554 0.11289063 0.32476386 0.16992189] | [0.1474693 0.18632814 0.84725811 0.28789064] | 13C NMR | 100 MHz | CDCl3 | 164.5, 148.0, 137.6, 135.8, 123.5, 37.1 | null | [(164.5, None, None), (148.0, None, None), (137.6, None, None), (135.8, None, None), (123.5, None, None), (37.1, None, None)] | 9 | 6 | 6 |
10.1039_d1ob01592c | CN(C)C(=O)Sc1cccs1 | 5 | 5 | [0.15105939 0.29453127 0.2573809 0.35781251] | [0.14857395 0.36757814 0.33663874 0.38007813] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 5.2 Hz, 1H, Ar-H), 7.20 (d, J = 3.2 Hz, 1H, Ar-H), 7.08-7.06 (m, 1H, Ar-H), 3.08 (s, 3H, CH3), 3.04 (s, 3H, CH3) | null | [('d', ['5.2Hz'], '1H', 7.53, 7.53), ('d', ['3.2Hz'], '1H', 7.2, 7.2), ('m', [], '1H', 7.08, 7.06), ('s', [], '3H', 3.08, 3.08), ('s', [], '3H', 3.04, 3.04)] | 9 | 4 | 9 |
10.1039_d1ob01592c | CN(C)C(=O)Sc1cccs1 | 5 | 5 | [0.15105939 0.29453127 0.2573809 0.35781251] | [0.14857395 0.36757814 0.33663874 0.38007813] | 13C NMR | 100 MHz | CDCl3 | 166.2, 136.8, 132.1, 127.5, 126.0, 37.1 | null | [(166.2, None, None), (136.8, None, None), (132.1, None, None), (127.5, None, None), (126.0, None, None), (37.1, None, None)] | 7 | 6 | 6 |
10.1039_d1ob01592c | CNC(=O)Sc1ccccc1 | 6 | 6 | [0.15105939 0.36640626 0.27864519 0.41718751] | [0.14802163 0.42343752 0.84836274 0.51093754] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.56 (m, 2H, Ar-H), 7.43-7.41 (m, 3H, Ar-H), 5.30 (s, 1H, NH), 2.84 (d, J = 4.4 Hz, 3H, CH3) | null | [('m', [], '2H', 7.58, 7.56), ('m', [], '3H', 7.43, 7.41), ('s', [], '1H', 5.3, 5.3), ('d', ['4.4Hz'], '3H', 2.84, 2.84)] | 9 | 5 | 9 |
10.1039_d1ob01592c | CNC(=O)Sc1ccccc1 | 6 | 6 | [0.15105939 0.36640626 0.27864519 0.41718751] | [0.14802163 0.42343752 0.84836274 0.51093754] | 13C NMR | 100 MHz | CDCl3 | 166.8, 135.5, 129.7, 129.5, 128.6, 28.1 | null | [(166.8, None, None), (135.5, None, None), (129.7, None, None), (129.5, None, None), (128.6, None, None), (28.1, None, None)] | 8 | 6 | 6 |
10.1039_d1ob01592c | CNC(=O)Sc1ccc(C)cc1 | 6 | 6 | [0.14967859 0.55078129 0.30018566 0.60234378] | [0.14802163 0.60820315 0.84946742 0.69609378] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 7.6 Hz, 2H, Ar-H), 7.21 (d, J = 8.0 Hz, 2H, Ar-H), 5.44 (s, 1H, NH), 2.80 (d, J = 4.4 Hz, 3H, CH3), 2.37 (s, 3H, CH3) | null | [('d', ['7.6Hz'], '2H', 7.44, 7.44), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('s', [], '1H', 5.44, 5.44), ('d', ['4.4Hz'], '3H', 2.8, 2.8), ('s', [], '3H', 2.37, 2.37)] | 11 | 5 | 11 |
10.1039_d1ob01592c | CNC(=O)Sc1ccc(C)cc1 | 6 | 6 | [0.14967859 0.55078129 0.30018566 0.60234378] | [0.14802163 0.60820315 0.84946742 0.69609378] | 13C NMR | 100 MHz | CDCl3 | 167.3, 140.1, 135.6, 130.4, 125.1, 28.0, 21.3 | null | [(167.3, None, None), (140.1, None, None), (135.6, None, None), (130.4, None, None), (125.1, None, None), (28.0, None, None), (21.3, None, None)] | 9 | 7 | 7 |
10.1039_d1ob01592c | CNC(=O)Sc1ccccc1F | 6 | 6 | [0.15133554 0.74218757 0.27947368 0.80000004] | [0.14857395 0.81171879 0.84836274 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 7.56-7.52 (m, 1H, Ar-H), 7.44-7.41 (m, 1H, Ar-H), 7.20-7.15 (m, 2H, Ar-H), 5.40 (s, 1H, NH), 2.87 (d, J = 4.0 Hz, 3H, CH3) | null | [('m', [], '1H', 7.56, 7.52), ('m', [], '1H', 7.44, 7.41), ('m', [], '2H', 7.2, 7.15), ('s', [], '1H', 5.4, 5.4), ('d', ['4.0Hz'], '3H', 2.87, 2.87)] | 8 | 6 | 8 |
10.1039_d1ob01592c | CNC(=O)Sc1ccccc1F | 6 | 6 | [0.15133554 0.74218757 0.27947368 0.80000004] | [0.14857395 0.81171879 0.84836274 0.89921878] | 13C NMR | 100 MHz | CDCl3 | 164.3 (d, J = 98.8 Hz), 161.3, 137.6, 132.2 (d, J = 8.1 Hz), 124.7 (d, J = 3.9 Hz), 116.4, 116.2, 28.2 | null | [(164.3, 'd', 98.8), (161.3, None, None), (137.6, None, None), (132.2, 'd', 8.1), (124.7, 'd', 3.9), (116.4, None, None), (116.2, None, None), (28.2, None, None)] | 8 | 8 | 8 |
10.1039_d1ob01592c | CNC(=O)Sc1ccc(Cl)cc1 | 7 | 7 | [0.15105939 0.15195314 0.31233668 0.20703127] | [0.14802163 0.22890626 0.85167668 0.30703126] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 8.4 Hz, 2H, Ar-H), 7.37 (d, J = 8.4 Hz, 2H, Ar-H), 5.41 (s, 1H, NH), 2.85 (d, J = 4.4 Hz, 3H, CH3) | null | [('d', ['8.4Hz'], '2H', 7.47, 7.47), ('d', ['8.4Hz'], '2H', 7.37, 7.37), ('s', [], '1H', 5.41, 5.41), ('d', ['4.4Hz'], '3H', 2.85, 2.85)] | 8 | 4 | 8 |
10.1039_d1ob01592c | CNC(=O)Sc1ccc(Cl)cc1 | 7 | 7 | [0.15105939 0.15195314 0.31233668 0.20703127] | [0.14802163 0.22890626 0.85167668 0.30703126] | 13C NMR | 100 MHz | CDCl3 | 166.0, 136.6, 136.0, 129.6, 127.0, 28.2 | null | [(166.0, None, None), (136.6, None, None), (136.0, None, None), (129.6, None, None), (127.0, None, None), (28.2, None, None)] | 8 | 6 | 6 |
10.1039_d1ob01592c | CNC(=O)Sc1ccc([N+](=O)[O-])cc1 | 7 | 7 | [0.1516117 0.35585939 0.32669698 0.41015629] | [0.1474693 0.43046878 0.84670582 0.51093754] | 1H NMR | 400 MHz | CDCl3 | 8.22 (d, J = 8.8 Hz, 2H, Ar-H), 7.70 (d, J = 8.4 Hz, 2H, Ar-H), 5.48 (s, 1H, NH), 2.93 (d, J = 4.8 Hz, 3H, CH3) | null | [('d', ['8.8Hz'], '2H', 8.22, 8.22), ('d', ['8.4Hz'], '2H', 7.7, 7.7), ('s', [], '1H', 5.48, 5.48), ('d', ['4.8Hz'], '3H', 2.93, 2.93)] | 8 | 4 | 8 |
10.1039_d1ob01592c | CNC(=O)Sc1ccc([N+](=O)[O-])cc1 | 7 | 7 | [0.1516117 0.35585939 0.32669698 0.41015629] | [0.1474693 0.43046878 0.84670582 0.51093754] | 13C NMR | 100 MHz | CDCl3 | 163.8, 147.9, 137.4, 134.7, 123.8, 28.3 | null | [(163.8, None, None), (147.9, None, None), (137.4, None, None), (134.7, None, None), (123.8, None, None), (28.3, None, None)] | 8 | 6 | 6 |
10.1039_d1ob01592c | CCNC(=O)Sc1ccccc1 | 7 | 7 | [0.15078323 0.55078129 0.29825254 0.60234378] | [0.14857395 0.60781255 0.84725811 0.69609378] | 1H NMR | 400 MHz | CDCl3 | 7.56-7.54 (m, 2H, Ar-H), 7.41-7.40 (m, 3H, Ar-H), 5.46 (s, 1H, NH), 3.32-3.26 (m, 2H, CH2), 1.12-1.08 (m, 3H, CH3) | null | [('m', [], '2H', 7.56, 7.54), ('m', [], '3H', 7.41, 7.4), ('s', [], '1H', 5.46, 5.46), ('m', [], '2H', 3.32, 3.26), ('m', [], '3H', 1.12, 1.08)] | 11 | 6 | 11 |
10.1039_d1ob01592c | CCNC(=O)Sc1ccccc1 | 7 | 7 | [0.15078323 0.55078129 0.29825254 0.60234378] | [0.14857395 0.60781255 0.84725811 0.69609378] | 13C NMR | 100 MHz | CDCl3 | 165.9, 135.5, 129.6, 129.4, 128.7, 36.5, 14.8 | null | [(165.9, None, None), (135.5, None, None), (129.6, None, None), (129.4, None, None), (128.7, None, None), (36.5, None, None), (14.8, None, None)] | 9 | 7 | 7 |
10.1039_d1ob01592c | CC(C)(C)NC(=O)Sc1ccccc1 | 7 | 7 | [0.15078323 0.7371094 0.29825254 0.78789065] | [0.14912627 0.79335939 0.45455894 0.80625006] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.52 (m, 2H, Ar-H), 7.39-7.38 (m, 3H, Ar-H), 5.24 (s, 1H, NH), 1.32 (s, 9H, CH3) | null | [('m', [], '2H', 7.54, 7.52), ('m', [], '3H', 7.39, 7.38), ('s', [], '1H', 5.24, 5.24), ('s', [], '9H', 1.32, 1.32)] | 15 | 5 | 15 |
10.1039_d1ob01592c | CC(C)(C)NC(=O)Sc1ccccc1 | 7 | 7 | [0.15078323 0.7371094 0.29825254 0.78789065] | [0.14912627 0.79335939 0.45455894 0.80625006] | 13C NMR | 100 MHz | CDCl3 | 164.0, 135.4, 129.3, 129.24, 129.21, 53.5, 28.8 | null | [(164.0, None, None), (135.4, None, None), (129.3, None, None), (129.24, None, None), (129.21, None, None), (53.5, None, None), (28.8, None, None)] | 11 | 7 | 7 |
10.1039_d1ob01592c | CNC(=O)Sc1cccs1 | 8 | 8 | [0.15050707 0.30039065 0.25434313 0.35351566] | [0.14802163 0.36718754 0.45400665 0.38046877] | 1H NMR | 400 MHz | CDCl3 | 7.58 (d, J = 5.6 Hz, 1H, Ar-H), 7.30 (d, J = 2.8 Hz, 1H, Ar-H), 7.13-7.11 (m, 1H, Ar-H), 5.42 (s, 1H, NH), 2.84 (d, J = 4.4 Hz, 3H, CH3) | null | [('d', ['5.6Hz'], '1H', 7.58, 7.58), ('d', ['2.8Hz'], '1H', 7.3, 7.3), ('m', [], '1H', 7.13, 7.11), ('s', [], '1H', 5.42, 5.42), ('d', ['4.4Hz'], '3H', 2.84, 2.84)] | 7 | 5 | 7 |
10.1039_d1ob01592c | CNC(=O)Sc1cccs1 | 8 | 8 | [0.15050707 0.30039065 0.25434313 0.35351566] | [0.14802163 0.36718754 0.45400665 0.38046877] | 13C NMR | 100 MHz | CDCl3 | 166.4, 137.6, 133.1, 128.4, 126.4, 28.2 | null | [(166.4, None, None), (137.6, None, None), (133.1, None, None), (128.4, None, None), (126.4, None, None), (28.2, None, None)] | 6 | 6 | 6 |
10.1039_d1ob01592c | CNC(=O)SCc1ccccc1 | 8 | 8 | [0.15078323 0.50234376 0.25572393 0.57734379] | [0.1474693 0.60000001 0.84725811 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.29 (m, 3H, Ar-H), 7.25-7.23 (m, 2H, Ar-H), 5.36 (s, 1H, NH), 4.16 (s, 2H, CH2), 2.87 (d, J = 4.8 Hz, 3H, CH3) | null | [('m', [], '3H', 7.34, 7.29), ('m', [], '2H', 7.25, 7.23), ('s', [], '1H', 5.36, 5.36), ('s', [], '2H', 4.16, 4.16), ('d', ['4.8Hz'], '3H', 2.87, 2.87)] | 11 | 6 | 11 |
10.1039_d1ob01592c | CNC(=O)SCc1ccccc1 | 8 | 8 | [0.15078323 0.50234376 0.25572393 0.57734379] | [0.1474693 0.60000001 0.84725811 0.67734381] | 13C NMR | 100 MHz | CDCl3 | 167.4, 138.4, 128.8, 128.6, 127.2, 34.2, 28.0 | null | [(167.4, None, None), (138.4, None, None), (128.8, None, None), (128.6, None, None), (127.2, None, None), (34.2, None, None), (28.0, None, None)] | 9 | 7 | 7 |
10.1039_d4qo01390e | Cn1c(=O)c(CC2CCC(c3ccccc3)=N2)nc2ccccc21 | 2 | 2 | [0.07794609 0.40078126 0.25848553 0.44921879] | [0.07622009 0.45703129 0.92458289 0.55546878] | 1H NMR | 600 MHz | CDCl3 | 7.86-7.82 (m, 3H), 7.52 (t, J = 7.8 Hz, 1H), 7.41-7.36 (m, 3H), 7.33 (t, J = 7.8 Hz, 1H), 7.29 (d, J = 7.8 Hz, 1H), 4.97-4.92 (m, 1H), 3.70 (s, 3H), 3.52 (dd, J = 15.0, 6.0 Hz, 1H), 3.10 (dd, J = 11.4, 8.4 Hz, 1H), 3.09-3.04 (m, 1H), 2.96-2.91 (m, 1H), 2.32 (dddd, J = 12.7, 9.6, 7.7, 4.9 Hz, 1H), 1.78 (ddt, J = 13.3, 9... | null | [('m', [], '3H', 7.86, 7.82), ('t', ['7.8Hz'], '1H', 7.52, 7.52), ('m', [], '3H', 7.41, 7.36), ('t', ['7.8Hz'], '1H', 7.33, 7.33), ('d', ['7.8Hz'], '1H', 7.29, 7.29), ('m', [], '1H', 4.97, 4.92), ('s', [], '3H', 3.7, 3.7), ('dd', ['15.0Hz', '6.0Hz'], '1H', 3.52, 3.52), ('dd', ['11.4Hz', '8.4Hz'], '1H', 3.1, 3.1), ('m',... | 19 | 12 | 19 |
10.1039_d4qo01390e | Cn1c(=O)c(CC2CCC(c3ccccc3)=N2)nc2ccccc21 | 2 | 2 | [0.07794609 0.40078126 0.25848553 0.44921879] | [0.07622009 0.45703129 0.92458289 0.55546878] | 13C NMR | 151 MHz | CDCl3 | 172.74, 159.11, 155.16, 134.82, 133.31, 132.93, 130.39, 129.96, 129.78, 128.42, 127.88, 123.58, 113.66, 70.95, 41.13, 35.14, 29.17, 29.00 | null | [(172.74, None, None), (159.11, None, None), (155.16, None, None), (134.82, None, None), (133.31, None, None), (132.93, None, None), (130.39, None, None), (129.96, None, None), (129.78, None, None), (128.42, None, None), (127.88, None, None), (123.58, None, None), (113.66, None, None), (70.95, None, None), (41.13, None... | 20 | 18 | 18 |
10.1039_d4qo01390e | C(=O)(OC)c1ccc(C2=N[C@@H](Cc3nc4ccccc4n(C)c3=O)CC2)cc1 | 3 | 3 | [0.07760089 0.1578125 0.31868836 0.20429688] | [0.07622009 0.21347657 0.9190597 0.24121096] | 1H NMR | 600 MHz | CDCl3 | 8.04-8.02 (m, 2H), 7.8-7.83 (m, 2H), 7.84 (dd, J = 8.0, 1.5 Hz, 1H), 7.52 (ddd, J = 8.6, 7.2, 1.5 Hz, 1H), 7.36-7.31 (m, 1H), 7.29 (dd, J = 8.4, 1.2 Hz, 1H), 4.96 (tt, J = 8.1, 6.2 Hz, 1H), 3.91 (s, 3H), 3.70 (s, 3H), 3.50 (dd, J = 14.9, 6.4 Hz, 1H), 3.17-3.02 (m, 2H), 2.95 (dddd, J = 17.1, 9.7, 7.4, 1.9 Hz, 1H), 2.35 ... | null | [('m', [], '2H', 8.04, 8.02), ('m', [], '2H', 7.83, 7.8), ('dd', ['8.0Hz', '1.5Hz'], '1H', 7.84, 7.84), ('ddd', ['8.6Hz', '7.2Hz', '1.5Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 7.36, 7.31), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.29, 7.29), ('tt', ['8.1Hz', '6.2Hz'], '1H', 4.96, 4.96), ('s', [], '3H', 3.91, 3.91), ('s', [], ... | 21 | 12 | 21 |
10.1039_d4qo01390e | C(=O)(OC)c1ccc(C2=N[C@@H](Cc3nc4ccccc4n(C)c3=O)CC2)cc1 | 3 | 3 | [0.07760089 0.1578125 0.31868836 0.20429688] | [0.07622009 0.21347657 0.9190597 0.24121096] | 13C NMR | 151 MHz | CDCl3 | 172.03, 166.80, 158.90, 155.14, 138.80, 133.31, 132.89, 131.57, 129.94, 129.84, 129.68, 127.82, 123.62, 113.67, 71.26, 52.29, 40.98, 35.25, 29.17, 29.03 | null | [(172.03, None, None), (166.8, None, None), (158.9, None, None), (155.14, None, None), (138.8, None, None), (133.31, None, None), (132.89, None, None), (131.57, None, None), (129.94, None, None), (129.84, None, None), (129.68, None, None), (127.82, None, None), (123.62, None, None), (113.67, None, None), (71.26, None, ... | 22 | 20 | 20 |
10.1039_d4qo01390e | COc1ccc(C2=N[C@@H](Cc3nc4ccccc4n(C)c3=O)CC2)cc1 | 3 | 3 | [0.07863649 0.38828127 0.29852869 0.43593751] | [0.07566777 0.44453126 0.92016427 0.47265629] | 1H NMR | 600 MHz | CDCl3 | 7.84 (dd, J = 7.9, 1.5 Hz, 1H), 7.80-7.75 (m, 2H), 7.52 (td, J = 7.9, 1.5 Hz, 1H), 7.33 (t, J = 7.6 Hz, 1H), 7.29 (d, J = 8.4 Hz, 1H), 6.88 (d, J = 8.6 Hz, 2H), 4.95-4.86 (m, 1H), 3.82 (s, 3H), 3.70 (s, 3H), 3.50 (dd, J = 14.8, 6.1 Hz, 1H), 3.12-2.98 (m, 2H), 2.95-2.85 (m, 1H), 2.29 (dddd, J = 12.8, 9.7, 7.7, 5.0 Hz, 1... | null | [('dd', ['7.9Hz', '1.5Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.8, 7.75), ('td', ['7.9Hz', '1.5Hz'], '1H', 7.52, 7.52), ('t', ['7.6Hz'], '1H', 7.33, 7.33), ('d', ['8.4Hz'], '1H', 7.29, 7.29), ('d', ['8.6Hz'], '2H', 6.88, 6.88), ('m', [], '1H', 4.95, 4.86), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.7, 3.7), ('dd',... | 21 | 12 | 21 |
10.1039_d4qo01390e | COc1ccc(C2=N[C@@H](Cc3nc4ccccc4n(C)c3=O)CC2)cc1 | 3 | 3 | [0.07863649 0.38828127 0.29852869 0.43593751] | [0.07566777 0.44453126 0.92016427 0.47265629] | 13C NMR | 151 MHz | CDCl3 | 172.07, 161.43, 159.19, 155.16, 133.31, 132.92, 129.95, 129.75, 129.50, 127.62, 123.56, 113.73, 113.64, 70.71, 55.40, 41.22, 35.03, 29.16, 29.02 | null | [(172.07, None, None), (161.43, None, None), (159.19, None, None), (155.16, None, None), (133.31, None, None), (132.92, None, None), (129.95, None, None), (129.75, None, None), (129.5, None, None), (127.62, None, None), (123.56, None, None), (113.73, None, None), (113.64, None, None), (70.71, None, None), (55.4, None, ... | 21 | 19 | 19 |
10.1039_d4qo01390e | COc1cccc(C2=N[C@@H](Cc3nc4ccccc4n(C)c3=O)CC2)c1 | 3 | 3 | [0.07870553 0.60234378 0.2758836 0.66484378] | [0.07566777 0.67421876 0.92071661 0.70234379] | 1H NMR | 600 MHz | CDCl3 | 7.85 (dd, J = 7.9, 1.5 Hz, 1H), 7.53 (ddd, J = 8.6, 7.3, 1.5 Hz, 1H), 7.43 (dd, J = 2.6, 1.5 Hz, 1H), 7.34 (tdd, J = 8.3, 6.8, 1.3 Hz, 2H), 7.32-7.26 (m, 2H), 6.96 (ddd, J = 8.1, 2.7, 1.0 Hz, 1H), 5.00-4.90 (m, 1H), 3.83 (s, 3H), 3.71 (s, 3H), 3.52 (dd, J = 14.9, 6.1 Hz, 1H), 3.14-3.01 (m, 2H), 2.93 (dddd, J = 17.0, 9.... | null | [('dd', ['7.9Hz', '1.5Hz'], '1H', 7.85, 7.85), ('ddd', ['8.6Hz', '7.3Hz', '1.5Hz'], '1H', 7.53, 7.53), ('dd', ['2.6Hz', '1.5Hz'], '1H', 7.43, 7.43), ('tdd', ['8.3Hz', '6.8Hz', '1.3Hz'], '2H', 7.34, 7.34), ('m', [], '2H', 7.32, 7.26), ('ddd', ['8.1Hz', '2.7Hz', '1.0Hz'], '1H', 6.96, 6.96), ('m', [], '1H', 5.0, 4.9), ('s... | 21 | 14 | 21 |
10.1039_d4qo01390e | COc1cccc(C2=N[C@@H](Cc3nc4ccccc4n(C)c3=O)CC2)c1 | 3 | 3 | [0.07870553 0.60234378 0.2758836 0.66484378] | [0.07566777 0.67421876 0.92071661 0.70234379] | 13C NMR | 151 MHz | CDCl3 | 172.73, 159.68, 159.06, 155.15, 136.19, 133.30, 132.92, 129.95, 129.79, 129.40, 123.59, 120.63, 116.90, 113.67, 112.28, 70.89, 55.46, 41.08, 35.26, 29.17, 28.97 | null | [(172.73, None, None), (159.68, None, None), (159.06, None, None), (155.15, None, None), (136.19, None, None), (133.3, None, None), (132.92, None, None), (129.95, None, None), (129.79, None, None), (129.4, None, None), (123.59, None, None), (120.63, None, None), (116.9, None, None), (113.67, None, None), (112.28, None,... | 21 | 21 | 21 |
10.1039_d4qo01390e | Cn1c(=O)c(C[C@H]2CCC(c3ccc4ccccc4c3)=N2)nc2ccccc21 | 4 | 4 | [0.07891265 0.08754883 0.28775847 0.134375 ] | [0.07566777 0.14414063 0.91850736 0.17187502] | 1H NMR | 600 MHz | CDCl3 | 8.16 (d, J = 1.7 Hz, 1H), 8.08 (dd, J = 8.6, 1.7 Hz, 1H), 7.90-7.85 (m, 2H), 7.83 (dd, J = 7.8, 2.7 Hz, 2H), 7.55-7.45 (m, 3H), 7.37-7.32 (m, 1H), 7.29 (dd, J = 8.4, 1.2 Hz, 1H), 5.00 (dtdd, J = 8.2, 6.3, 3.8, 2.0 Hz, 1H), 3.70 (s, 3H), 3.57 (dd, J = 14.9, 6.2 Hz, 1H), 3.25-3.12 (m, 2H), 3.06 (dddd, J = 16.8, 9.6, 7.5,... | null | [('d', ['1.7Hz'], '1H', 8.16, 8.16), ('dd', ['8.6Hz', '1.7Hz'], '1H', 8.08, 8.08), ('m', [], '2H', 7.9, 7.85), ('dd', ['7.8Hz', '2.7Hz'], '2H', 7.83, 7.83), ('m', [], '3H', 7.55, 7.45), ('m', [], '1H', 7.37, 7.32), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.29, 7.29), ('dtdd', ['8.2Hz', '6.3Hz', '3.8Hz', '2.0Hz'], '1H', 5.0, 5... | 21 | 16 | 21 |
10.1039_d4qo01390e | Cn1c(=O)c(C[C@H]2CCC(c3ccc4ccccc4c3)=N2)nc2ccccc21 | 4 | 4 | [0.07891265 0.08754883 0.28775847 0.134375 ] | [0.07566777 0.14414063 0.91850736 0.17187502] | 13C NMR | 151 MHz | CDCl3 | 172.77, 159.09, 155.17, 134.47, 133.32, 133.06, 132.93, 132.30, 129.97, 129.80, 128.81, 128.34, 128.11, 127.83, 127.07, 126.39, 124.92, 123.60, 113.67, 71.04, 41.17, 35.16, 29.17, 29.07 | null | [(172.77, None, None), (159.09, None, None), (155.17, None, None), (134.47, None, None), (133.32, None, None), (133.06, None, None), (132.93, None, None), (132.3, None, None), (129.97, None, None), (129.8, None, None), (128.81, None, None), (128.34, None, None), (128.11, None, None), (127.83, None, None), (127.07, None... | 24 | 24 | 24 |
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