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.202100596 | c1(-c2c(Cl)ccc(=O)n2-c2ccccn2)ccccc1 | 12 | 12 | [0.15326867 0.48437504 0.23280267 0.55312501] | [0.14802163 0.47968754 0.85057205 0.62421879] | 1H NMR | 400 MHz | CDCl3 | 8.34 (dd, J = 4.9, 1.8 Hz, 1H), 7.58 (td, J = 7.7, 1.8 Hz, 1H), 7.49 (d, J = 9.8 Hz, 1H), 7.22-7.03 (m, 7H), 6.66 (d, J = 9.8 Hz, 1H) | null | [('dd', ['4.9Hz', '1.8Hz'], '1H', 8.34, 8.34), ('td', ['7.7Hz', '1.8Hz'], '1H', 7.58, 7.58), ('d', ['9.8Hz'], '1H', 7.49, 7.49), ('m', [], '7H', 7.22, 7.03), ('d', ['9.8Hz'], '1H', 6.66, 6.66)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | c1(-c2c(Cl)ccc(=O)n2-c2ccccn2)ccccc1 | 12 | 12 | [0.15326867 0.48437504 0.23280267 0.55312501] | [0.14802163 0.47968754 0.85057205 0.62421879] | 13C NMR | 101 MHz | CDCl3 | 161.8, 151.7, 149.3, 145.2, 141.9, 137.9, 132.3, 130.3, 128.9, 127.9, 124.3, 123.5, 121.5, 112.3 | null | [(161.8, None, None), (151.7, None, None), (149.3, None, None), (145.2, None, None), (141.9, None, None), (137.9, None, None), (132.3, None, None), (130.3, None, None), (128.9, None, None), (127.9, None, None), (124.3, None, None), (123.5, None, None), (121.5, None, None), (112.3, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | c1(-c2c(Br)ccc(=O)n2-c2ccccn2)ccccc1 | 12 | 12 | [0.15382098 0.67031251 0.23280267 0.73750004] | [0.24826762 0.66484378 0.84946742 0.75234376] | 1H NMR | 400 MHz | CDCl3 | 8.39-8.33 (m, 1H), 7.65-7.55 (m, 2H), 7.25-7.11 (m, 4H), 7.09 (ddd, J = 7.5, 4.1, 1.1 Hz, 3H), 6.62 (d, J = 9.8 Hz, 1H) | null | [('m', [], '1H', 8.39, 8.33), ('m', [], '2H', 7.65, 7.55), ('m', [], '4H', 7.25, 7.11), ('ddd', ['7.5Hz', '4.1Hz', '1.1Hz'], '3H', 7.09, 7.09), ('d', ['9.8Hz'], '1H', 6.62, 6.62)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | c1(-c2c(Br)ccc(=O)n2-c2ccccn2)ccccc1 | 12 | 12 | [0.15382098 0.67031251 0.23280267 0.73750004] | [0.24826762 0.66484378 0.84946742 0.75234376] | 13C NMR | 101 MHz | CDCl3 | 162.0, 151.9, 149.3, 146.7, 144.1, 137.9, 134.0, 129.9, 128.9, 127.9, 124.2, 123.5, 121.7, 100.1 | null | [(162.0, None, None), (151.9, None, None), (149.3, None, None), (146.7, None, None), (144.1, None, None), (137.9, None, None), (134.0, None, None), (129.9, None, None), (128.9, None, None), (127.9, None, None), (124.2, None, None), (123.5, None, None), (121.7, None, None), (100.1, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | [C-]#[N+]c1c(-c2ccccc2)cc(-c2ccccc2)n(-c2ccccn2)c1=O | 13 | 13 | [0.1536829 0.11445313 0.24122554 0.19570314] | [0.16127729 0.10898438 0.85057205 0.25410157] | 1H NMR | 400 MHz | CDCl3 | 8.53-8.31 (m, 1H), 7.82-7.65 (m, 3H), 7.52 (q, J = 3.6 Hz, 3H), 7.33 (dd, J = 7.9, 1.0 Hz, 1H), 7.25-7.10 (m, 6H), 6.47 (s, 1H) | null | [('m', [], '1H', 8.53, 8.31), ('m', [], '3H', 7.82, 7.65), ('q', ['3.6Hz'], '3H', 7.52, 7.52), ('dd', ['7.9Hz', '1.0Hz'], '1H', 7.33, 7.33), ('m', [], '6H', 7.25, 7.1), ('s', [], '1H', 6.47, 6.47)] | 15 | 11 | 15 |
10.1002_adsc.202100596 | [C-]#[N+]c1c(-c2ccccc2)cc(-c2ccccc2)n(-c2ccccn2)c1=O | 13 | 13 | [0.1536829 0.11445313 0.24122554 0.19570314] | [0.16127729 0.10898438 0.85057205 0.25410157] | 13C NMR | 101 MHz | CDCl3 | 161.2, 159.8, 152.9, 150.7, 149.4, 138.2, 135.7, 134.1, 130.8, 129.6, 129.0, 128.6, 128.3, 128.1, 124.4, 124.1, 115.5, 109.6, 101.6 | null | [(161.2, None, None), (159.8, None, None), (152.9, None, None), (150.7, None, None), (149.4, None, None), (138.2, None, None), (135.7, None, None), (134.1, None, None), (130.8, None, None), (129.6, None, None), (129.0, None, None), (128.6, None, None), (128.3, None, None), (128.1, None, None), (124.4, None, None), (124... | 23 | 19 | 19 |
10.1002_adsc.202100596 | c1(-c2cccc(=O)n2-c2ccc(C)cn2)ccccc1 | 13 | 13 | [0.15354483 0.29785158 0.23307884 0.38027345] | [0.16127729 0.29414063 0.85057205 0.43867188] | 1H NMR | 400 MHz | CDCl3 | 8.22 (dt, J = 2.4, 0.8 Hz, 1H), 7.49-7.40 (m, 2H), 7.23-7.10 (m, 5H), 7.10 (d, J = 8.0 Hz, 1H), 6.66 (dd, J = 9.3, 1.3 Hz, 1H), 6.23 (dd, J = 6.8, 1.3 Hz, 1H), 2.26 (s, 3H) | null | [('dt', ['2.4Hz', '0.8Hz'], '1H', 8.22, 8.22), ('m', [], '2H', 7.49, 7.4), ('m', [], '5H', 7.23, 7.1), ('d', ['8.0Hz'], '1H', 7.1, 7.1), ('dd', ['9.3Hz', '1.3Hz'], '1H', 6.66, 6.66), ('dd', ['6.8Hz', '1.3Hz'], '1H', 6.23, 6.23), ('s', [], '3H', 2.26, 2.26)] | 14 | 10 | 14 |
10.1002_adsc.202100596 | c1(-c2cccc(=O)n2-c2ccc(C)cn2)ccccc1 | 13 | 13 | [0.15354483 0.29785158 0.23307884 0.38027345] | [0.16127729 0.29414063 0.85057205 0.43867188] | 13C NMR | 101 MHz | CDCl3 | 163.5, 149.6, 149.4, 149.2, 139.8, 138.4, 135.3, 133.1, 128.8, 128.4, 127.9, 123.7, 120.2, 107.7, 18.1 | null | [(163.5, None, None), (149.6, None, None), (149.4, None, None), (149.2, None, None), (139.8, None, None), (138.4, None, None), (135.3, None, None), (133.1, None, None), (128.8, None, None), (128.4, None, None), (127.9, None, None), (123.7, None, None), (120.2, None, None), (107.7, None, None), (18.1, None, None)] | 17 | 15 | 15 |
10.1002_adsc.202100596 | c1(-c2cccc(=O)n2-c2cc(C)ccn2)ccccc1 | 13 | 13 | [0.1536829 0.48359379 0.24177786 0.55234377] | [0.14967859 0.47968754 0.85057205 0.64218756] | 1H NMR | 400 MHz | CDCl3 | 8.26-8.18 (m, 1H), 7.42 (dd, J = 9.3, 6.8 Hz, 1H), 7.19-7.08 (m, 5H), 7.03 (dt, J = 1.6, 0.8 Hz, 1H), 6.94 (ddd, J = 5.1, 1.6, 0.8 Hz, 1H), 6.64 (dd, J = 9.3, 1.3 Hz, 1H), 6.21 (dd, J = 6.8, 1.2 Hz, 1H), 2.25 (s, 3H) | null | [('m', [], '1H', 8.26, 8.18), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.42, 7.42), ('m', [], '5H', 7.19, 7.08), ('dt', ['1.6Hz', '0.8Hz'], '1H', 7.03, 7.03), ('ddd', ['5.1Hz', '1.6Hz', '0.8Hz'], '1H', 6.94, 6.94), ('dd', ['9.3Hz', '1.3Hz'], '1H', 6.64, 6.64), ('dd', ['6.8Hz', '1.2Hz'], '1H', 6.21, 6.21), ('s', [], '3H', 2.25,... | 14 | 10 | 14 |
10.1002_adsc.202100596 | c1(-c2cccc(=O)n2-c2cc(C)ccn2)ccccc1 | 13 | 13 | [0.1536829 0.48359379 0.24177786 0.55234377] | [0.14967859 0.47968754 0.85057205 0.64218756] | 13C NMR | 101 MHz | CDCl3 | 163.3, 151.9, 149.3, 149.1, 148.7, 139.8, 135.3, 128.8, 128.4, 127.9, 125.1, 124.5, 120.2, 107.7, 20.9 | null | [(163.3, None, None), (151.9, None, None), (149.3, None, None), (149.1, None, None), (148.7, None, None), (139.8, None, None), (135.3, None, None), (128.8, None, None), (128.4, None, None), (127.9, None, None), (125.1, None, None), (124.5, None, None), (120.2, None, None), (107.7, None, None), (20.9, None, None)] | 17 | 15 | 15 |
10.1002_adsc.202100596 | c1(-c2cccc(=O)n2-c2ccc(C(F)(F)F)cn2)ccccc1 | 13 | 13 | [0.15354483 0.68632815 0.23307884 0.77070317] | [0.15078323 0.68281254 0.85057205 0.86250004] | 1H NMR | 400 MHz | CDCl3 | 8.62 (dt, J = 2.6, 0.9 Hz, 1H), 7.90 (ddd, J = 8.3, 2.5, 0.7 Hz, 1H), 7.54-7.37 (m, 2H), 7.22-7.12 (m, 3H), 7.12-7.05 (m, 2H), 6.66 (dd, J = 9.3, 1.2 Hz, 1H), 6.28 (dd, J = 6.8, 1.2 Hz, 1H) | null | [('dt', ['2.6Hz', '0.9Hz'], '1H', 8.62, 8.62), ('ddd', ['8.3Hz', '2.5Hz', '0.7Hz'], '1H', 7.9, 7.9), ('m', [], '2H', 7.54, 7.37), ('m', [], '3H', 7.22, 7.12), ('m', [], '2H', 7.12, 7.05), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.66, 6.66), ('dd', ['6.8Hz', '1.2Hz'], '1H', 6.28, 6.28)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | c1ccc(-c2cc3ccccc3c(=O)n2-c2ccccn2)cc1 | 14 | 14 | [0.1536829 0.11171876 0.23266458 0.19707032] | [0.14912627 0.10957032 0.85112439 0.28789064] | 1H NMR | 400 MHz | CDCl3 | 8.45 (ddt, J = 8.0, 1.4, 0.7 Hz, 1H), 8.41 (ddd, J = 4.9, 1.9, 0.8 Hz, 1H), 7.73-7.64 (m, 2H), 7.57 (dt, J = 7.9, 0.8 Hz, 1H), 7.51 (ddd, J = 8.3, 7.1, 1.2 Hz, 1H), 7.30 (dt, J = 7.9, 1.0 Hz, 1H), 7.24-7.19 (m, 2H), 7.20-7.11 (m, 4H), 6.61 (d, J = 0.7 Hz, 1H) | null | [('ddt', ['8.0Hz', '1.4Hz', '0.7Hz'], '1H', 8.45, 8.45), ('ddd', ['4.9Hz', '1.9Hz', '0.8Hz'], '1H', 8.41, 8.41), ('m', [], '2H', 7.73, 7.64), ('dt', ['7.9Hz', '0.8Hz'], '1H', 7.57, 7.57), ('ddd', ['8.3Hz', '7.1Hz', '1.2Hz'], '1H', 7.51, 7.51), ('dt', ['7.9Hz', '1.0Hz'], '1H', 7.3, 7.3), ('m', [], '2H', 7.24, 7.19), ('m... | 14 | 12 | 14 |
10.1002_adsc.202100596 | c1ccc(-c2cc3ccccc3c(=O)n2-c2ccccn2)cc1 | 14 | 14 | [0.1536829 0.11171876 0.23266458 0.19707032] | [0.14912627 0.10957032 0.85112439 0.28789064] | 13C NMR | 101 MHz | CDCl3 | 163.2, 152.4, 149.1, 142.8, 137.6, 136.9, 136.0, 133.0, 129.0, 128.3, 128.0, 127.9, 127.0, 126.2, 125.4, 124.9, 123.0, 108.1 | null | [(163.2, None, None), (152.4, None, None), (149.1, None, None), (142.8, None, None), (137.6, None, None), (136.9, None, None), (136.0, None, None), (133.0, None, None), (129.0, None, None), (128.3, None, None), (128.0, None, None), (127.9, None, None), (127.0, None, None), (126.2, None, None), (125.4, None, None), (124... | 20 | 18 | 18 |
10.1002_adsc.202100596 | c1ccc(-c2cc3ccccc3c(=O)n2-c2ncccn2)cc1 | 14 | 14 | [0.15326867 0.33320313 0.23280267 0.41914063] | [0.15354483 0.33125001 0.85057205 0.49453126] | 1H NMR | 400 MHz | CDCl3 | 8.67 (d, J = 4.9 Hz, 2H), 8.43 (dd, J = 8.1, 1.3 Hz, 1H), 7.67 (ddd, J = 8.2, 7.2, 1.3 Hz, 1H), 7.54 (d, J = 7.9 Hz, 1H), 7.48 (ddd, J = 8.1, 7.1, 1.2 Hz, 1H), 7.28-7.23 (m, 2H), 7.20-7.11 (m, 4H), 6.58 (s, 1H) | null | [('d', ['4.9Hz'], '2H', 8.67, 8.67), ('dd', ['8.1Hz', '1.3Hz'], '1H', 8.43, 8.43), ('ddd', ['8.2Hz', '7.2Hz', '1.3Hz'], '1H', 7.67, 7.67), ('d', ['7.9Hz'], '1H', 7.54, 7.54), ('ddd', ['8.1Hz', '7.1Hz', '1.2Hz'], '1H', 7.48, 7.48), ('m', [], '2H', 7.28, 7.23), ('m', [], '4H', 7.2, 7.11), ('s', [], '1H', 6.58, 6.58)] | 13 | 10 | 13 |
10.1002_adsc.202100596 | c1ccc(-c2cc3ccccc3c(=O)n2-c2ncccn2)cc1 | 14 | 14 | [0.15326867 0.33320313 0.23280267 0.41914063] | [0.15354483 0.33125001 0.85057205 0.49453126] | 13C NMR | 101 MHz | CDCl3 | 163.2, 159.3, 158.7, 142.0, 137.0, 135.5, 133.1, 128.7, 128.3, 128.2, 128.1, 127.1, 126.3, 125.3, 120.0, 107.8 | null | [(163.2, None, None), (159.3, None, None), (158.7, None, None), (142.0, None, None), (137.0, None, None), (135.5, None, None), (133.1, None, None), (128.7, None, None), (128.3, None, None), (128.2, None, None), (128.1, None, None), (127.1, None, None), (126.3, None, None), (125.3, None, None), (120.0, None, None), (107... | 19 | 16 | 16 |
10.1002_adsc.202100596 | c1ccc(-c2nc3ccccc3c(=O)n2-c2ccccn2)cc1 | 14 | 14 | [0.15409714 0.53828129 0.23252652 0.62265631] | [0.15685874 0.53476565 0.85057205 0.6980469 ] | 1H NMR | 400 MHz | CDCl3 | 8.49-8.43 (m, 1H), 8.36 (dt, J = 7.8, 1.1 Hz, 1H), 7.86-7.79 (m, 2H), 7.73 (td, J = 7.7, 1.9 Hz, 1H), 7.54 (ddd, J = 8.1, 6.1, 2.2 Hz, 1H), 7.41-7.36 (m, 2H), 7.32 (dt, J = 8.0, 1.0 Hz, 1H), 7.26-7.15 (m, 4H) | null | [('m', [], '1H', 8.49, 8.43), ('dt', ['7.8Hz', '1.1Hz'], '1H', 8.36, 8.36), ('m', [], '2H', 7.86, 7.79), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.73, 7.73), ('ddd', ['8.1Hz', '6.1Hz', '2.2Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 7.41, 7.36), ('dt', ['8.0Hz', '1.0Hz'], '1H', 7.32, 7.32), ('m', [], '4H', 7.26, 7.15)] | 13 | 11 | 13 |
10.1002_adsc.202100596 | c1ccc(-c2nc3ccccc3c(=O)n2-c2ccccn2)cc1 | 14 | 14 | [0.15409714 0.53828129 0.23252652 0.62265631] | [0.15685874 0.53476565 0.85057205 0.6980469 ] | 13C NMR | 101 MHz | CDCl3 | 162.3, 154.5, 151.3, 149.4, 147.6, 138.0, 135.4, 134.9, 129.4, 128.8, 128.0, 127.9, 127.3, 127.1, 124.6, 123.7, 121.0 | null | [(162.3, None, None), (154.5, None, None), (151.3, None, None), (149.4, None, None), (147.6, None, None), (138.0, None, None), (135.4, None, None), (134.9, None, None), (129.4, None, None), (128.8, None, None), (128.0, None, None), (127.9, None, None), (127.3, None, None), (127.1, None, None), (124.6, None, None), (123... | 19 | 17 | 17 |
10.1002_adsc.202100596 | c1ccc(-c2cc(=O)ccn2-c2ccccn2)cc1 | 14 | 14 | [0.15078323 0.74375006 0.21043373 0.82500003] | [0.14691699 0.73828132 0.85057205 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 8.37 (dd, J = 4.9, 1.8 Hz, 1H), 7.63 (td, J = 7.7, 1.9 Hz, 1H), 7.43 (dd, J = 9.3, 6.8 Hz, 1H), 7.21 (dd, J = 8.0, 1.0 Hz, 1H), 7.18-7.06 (m, 6H), 6.64 (dd, J = 9.3, 1.2 Hz, 1H), 6.22 (dd, J = 6.8, 1.2 Hz, 1H) | null | [('dd', ['4.9Hz', '1.8Hz'], '1H', 8.37, 8.37), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.63, 7.63), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.43, 7.43), ('dd', ['8.0Hz', '1.0Hz'], '1H', 7.21, 7.21), ('m', [], '6H', 7.18, 7.06), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.64, 6.64), ('dd', ['6.8Hz', '1.2Hz'], '1H', 6.22, 6.22)] | 12 | 10 | 12 |
10.1002_adsc.202100596 | c1ccc(-c2cc(=O)ccn2-c2ccccn2)cc1 | 14 | 14 | [0.15078323 0.74375006 0.21043373 0.82500003] | [0.14691699 0.73828132 0.85057205 0.89921878] | 13C NMR | 101 MHz | CDCl3 | 163.3, 152.0, 149.1, 149.1, 139.9, 137.8, 135.2, 128.8, 128.4, 127.9, 124.5, 123.3, 120.2, 107.8 | null | [(163.3, None, None), (152.0, None, None), (149.1, None, None), (149.1, None, None), (139.9, None, None), (137.8, None, None), (135.2, None, None), (128.8, None, None), (128.4, None, None), (127.9, None, None), (124.5, None, None), (123.3, None, None), (120.2, None, None), (107.8, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | c1ccc(-c2cc(=O)cc(-c3ccccc3)n2-c2ccccn2)cc1 | 15 | 15 | [0.15354483 0.13203126 0.23915434 0.21308594] | [0.14967859 0.14531251 0.85112439 0.43867188] | 1H NMR | 600 MHz | CDCl3 | 8.17 (dd, J = 4.9, 1.8 Hz, 1H), 7.36 (td, J = 7.7, 1.9 Hz, 1H), 7.24-7.12 (m, 10H), 6.96 (dd, J = 7.5, 4.9 Hz, 1H), 6.80 (d, J = 7.9 Hz, 1H), 6.54 (s, 2H) | null | [('dd', ['4.9Hz', '1.8Hz'], '1H', 8.17, 8.17), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.36, 7.36), ('m', [], '10H', 7.24, 7.12), ('dd', ['7.5Hz', '4.9Hz'], '1H', 6.96, 6.96), ('d', ['7.9Hz'], '1H', 6.8, 6.8), ('s', [], '2H', 6.54, 6.54)] | 16 | 8 | 16 |
10.1002_adsc.202100596 | c1ccc(-c2cc(=O)cc(-c3ccccc3)n2-c2ccccn2)cc1 | 15 | 15 | [0.15354483 0.13203126 0.23915434 0.21308594] | [0.14967859 0.14531251 0.85112439 0.43867188] | 13C NMR | 151 MHz | CDCl3 | 179.2, 152.5, 152.0, 148.6, 137.4, 135.0, 129.1, 128.7, 128.0, 124.9, 123.4, 119.4 | null | [(179.2, None, None), (152.5, None, None), (152.0, None, None), (148.6, None, None), (137.4, None, None), (135.0, None, None), (129.1, None, None), (128.7, None, None), (128.0, None, None), (124.9, None, None), (123.4, None, None), (119.4, None, None)] | 22 | 12 | 12 |
10.1002_adsc.202100596 | c1ccc(-c2cc(=O)c3ccccc3n2-c2ccccn2)cc1 | 15 | 15 | [0.15133554 0.48437504 0.24357291 0.56562504] | [0.14912627 0.47968754 0.85057205 0.66015625] | 1H NMR | 600 MHz | CDCl3 | 8.61 (ddd, J = 4.8, 2.0, 0.8 Hz, 1H), 8.49 (dd, J = 8.0, 1.6 Hz, 1H), 7.66 (td, J = 7.7, 1.9 Hz, 1H), 7.47 (ddd, J = 8.7, 7.0, 1.7 Hz, 1H), 7.37 (ddd, J = 8.0, 7.0, 1.0 Hz, 1H), 7.28 (ddd, J = 7.6, 4.9, 1.0 Hz, 1H), 7.24-7.15 (m, 5H), 7.01 (dt, J = 7.9, 1.0 Hz, 1H), 6.86-6.80 (m, 1H), 6.44 (s, 1H) | null | [('ddd', ['4.8Hz', '2.0Hz', '0.8Hz'], '1H', 8.61, 8.61), ('dd', ['8.0Hz', '1.6Hz'], '1H', 8.49, 8.49), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.66, 7.66), ('ddd', ['8.7Hz', '7.0Hz', '1.7Hz'], '1H', 7.47, 7.47), ('ddd', ['8.0Hz', '7.0Hz', '1.0Hz'], '1H', 7.37, 7.37), ('ddd', ['7.6Hz', '4.9Hz', '1.0Hz'], '1H', 7.28, 7.28), ('m... | 14 | 12 | 14 |
10.1002_adsc.202100596 | c1ccc(-c2cc(=O)c3ccccc3n2-c2ccccn2)cc1 | 15 | 15 | [0.15133554 0.48437504 0.24357291 0.56562504] | [0.14912627 0.47968754 0.85057205 0.66015625] | 13C NMR | 151 MHz | CDCl3 | 178.2, 153.1, 152.6, 149.7, 141.9, 138.9, 135.4, 132.0, 129.2, 128.8, 128.0, 126.4, 125.9, 125.1, 124.1, 124.0, 117.4, 112.7 | null | [(178.2, None, None), (153.1, None, None), (152.6, None, None), (149.7, None, None), (141.9, None, None), (138.9, None, None), (135.4, None, None), (132.0, None, None), (129.2, None, None), (128.8, None, None), (128.0, None, None), (126.4, None, None), (125.9, None, None), (125.1, None, None), (124.1, None, None), (124... | 20 | 18 | 18 |
10.1002_adsc.202100596 | Cc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 15 | 15 | [0.15326867 0.70781253 0.28057831 0.77343757] | [0.29493861 0.70234379 0.85167668 0.78984378] | 1H NMR | 400 MHz | CDCl3 | 8.42 (ddd, J = 4.9, 1.9, 0.9 Hz, 1H), 7.66 (td, J = 7.7, 1.9 Hz, 1H), 7.44 (dd, J = 9.3, 6.8 Hz, 1H), 7.25-7.10 (m, 2H), 7.04-6.90 (m, 4H), 6.66 (dd, J = 9.3, 1.2 Hz, 1H), 6.23 (dd, J = 6.9, 1.2 Hz, 1H), 2.23 (s, 3H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.9Hz'], '1H', 8.42, 8.42), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.66, 7.66), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.44, 7.44), ('m', [], '2H', 7.25, 7.1), ('m', [], '4H', 7.04, 6.9), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.66, 6.66), ('dd', ['6.9Hz', '1.2Hz'], '1H', 6.23, 6.23), ('s', [], '3H', 2.23, 2... | 14 | 10 | 14 |
10.1002_adsc.202100596 | Cc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 15 | 15 | [0.15326867 0.70781253 0.28057831 0.77343757] | [0.29493861 0.70234379 0.85167668 0.78984378] | 13C NMR | 101 MHz | CDCl3 | 163.5, 152.1, 149.2, 149.1, 140.0, 138.4, 137.8, 132.3, 128.7, 128.7, 124.5, 123.3, 119.9, 107.8, 21.2 | null | [(163.5, None, None), (152.1, None, None), (149.2, None, None), (149.1, None, None), (140.0, None, None), (138.4, None, None), (137.8, None, None), (132.3, None, None), (128.7, None, None), (128.7, None, None), (124.5, None, None), (123.3, None, None), (119.9, None, None), (107.8, None, None), (21.2, None, None)] | 17 | 15 | 15 |
10.1002_adsc.202100596 | COc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 16 | 16 | [0.15354483 0.11484375 0.29052007 0.17988282] | [0.14470771 0.10917969 0.85057205 0.27070313] | 1H NMR | 600 MHz | CDCl3 | 8.42 (dd, J = 4.9, 1.8 Hz, 1H), 7.65 (td, J = 7.7, 1.9 Hz, 1H), 7.41 (dd, J = 9.3, 6.9 Hz, 1H), 7.23-7.12 (m, 2H), 7.08-6.99 (m, 2H), 6.71-6.56 (m, 3H), 6.20 (dd, J = 6.9, 1.2 Hz, 1H), 3.70 (s, 3H) | null | [('dd', ['4.9Hz', '1.8Hz'], '1H', 8.42, 8.42), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.65, 7.65), ('dd', ['9.3Hz', '6.9Hz'], '1H', 7.41, 7.41), ('m', [], '2H', 7.23, 7.12), ('m', [], '2H', 7.08, 6.99), ('m', [], '3H', 6.71, 6.56), ('dd', ['6.9Hz', '1.2Hz'], '1H', 6.2, 6.2), ('s', [], '3H', 3.7, 3.7)] | 14 | 10 | 14 |
10.1002_adsc.202100596 | COc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 16 | 16 | [0.15354483 0.11484375 0.29052007 0.17988282] | [0.14470771 0.10917969 0.85057205 0.27070313] | 13C NMR | 151 MHz | CDCl3 | 163.4, 159.5, 152.3, 149.2, 148.9, 139.9, 137.8, 130.2, 127.6, 124.5, 123.3, 119.8, 113.4, 107.6, 55.2 | null | [(163.4, None, None), (159.5, None, None), (152.3, None, None), (149.2, None, None), (148.9, None, None), (139.9, None, None), (137.8, None, None), (130.2, None, None), (127.6, None, None), (124.5, None, None), (123.3, None, None), (119.8, None, None), (113.4, None, None), (107.6, None, None), (55.2, None, None)] | 17 | 15 | 15 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc(O)cc2)n1-c1ccccn1 | 16 | 16 | [0.15354483 0.31835938 0.28113062 0.38476566] | [0.29852869 0.31328128 0.85057205 0.4011719 ] | 1H NMR | 400 MHz | DMSO-d6 | 9.66 (s, 1H), 8.37 (ddd, J = 4.9, 1.9, 0.8 Hz, 1H), 7.81 (td, J = 7.7, 1.9 Hz, 1H), 7.56 (dd, J = 9.3, 6.9 Hz, 1H), 7.38 (dd, J = 8.0, 1.0 Hz, 1H), 7.29 (ddd, J = 7.5, 4.8, 1.0 Hz, 1H), 7.01-6.88 (m, 2H), 6.60-6.42 (m, 3H), 6.24 (dd, J = 6.9, 1.2 Hz, 1H) | null | [('s', [], '1H', 9.66, 9.66), ('ddd', ['4.9Hz', '1.9Hz', '0.8Hz'], '1H', 8.37, 8.37), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.81, 7.81), ('dd', ['9.3Hz', '6.9Hz'], '1H', 7.56, 7.56), ('dd', ['8.0Hz', '1.0Hz'], '1H', 7.38, 7.38), ('ddd', ['7.5Hz', '4.8Hz', '1.0Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.01, 6.88), ('m', [], '... | 12 | 10 | 12 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc(O)cc2)n1-c1ccccn1 | 16 | 16 | [0.15354483 0.31835938 0.28113062 0.38476566] | [0.29852869 0.31328128 0.85057205 0.4011719 ] | 13C NMR | 101 MHz | DMSO-d6 | 162.8, 157.9, 152.5, 149.8, 149.2, 141.1, 138.4, 130.6, 126.1, 125.5, 124.0, 118.8, 115.1, 107.2 | null | [(162.8, None, None), (157.9, None, None), (152.5, None, None), (149.8, None, None), (149.2, None, None), (141.1, None, None), (138.4, None, None), (130.6, None, None), (126.1, None, None), (125.5, None, None), (124.0, None, None), (118.8, None, None), (115.1, None, None), (107.2, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | B(c1ccc(-c2cccc(=O)n2-c2ccccn2)cc1)(O)O | 16 | 16 | [0.15326867 0.52265629 0.30515654 0.58828126] | [0.32062147 0.51718752 0.85057205 0.60468754] | 1H NMR | 400 MHz | CDCl3 | 8.40 (ddd, J = 4.9, 2.0, 0.8 Hz, 1H), 7.66 (td, J = 7.7, 1.9 Hz, 1H), 7.46 (dd, J = 9.3, 6.8 Hz, 1H), 7.23 (dd, J = 8.0, 1.0 Hz, 1H), 7.18-7.12 (m, 5H), 6.68 (dd, J = 9.3, 1.2 Hz, 1H), 6.25 (dd, J = 6.8, 1.3 Hz, 1H) | null | [('ddd', ['4.9Hz', '2.0Hz', '0.8Hz'], '1H', 8.4, 8.4), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.66, 7.66), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.46, 7.46), ('dd', ['8.0Hz', '1.0Hz'], '1H', 7.23, 7.23), ('m', [], '5H', 7.18, 7.12), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.68, 6.68), ('dd', ['6.8Hz', '1.3Hz'], '1H', 6.25, 6.25)] | 13 | 10 | 11 |
10.1002_adsc.202100596 | B(c1ccc(-c2cccc(=O)n2-c2ccccn2)cc1)(O)O | 16 | 16 | [0.15326867 0.52265629 0.30515654 0.58828126] | [0.32062147 0.51718752 0.85057205 0.60468754] | 13C NMR | 101 MHz | CDCl3 | 163.4, 152.0, 149.2, 149.0, 140.0, 137.8, 135.2, 128.8, 128.4, 128.0, 124.5, 123.4, 120.3, 107.9 | null | [(163.4, None, None), (152.0, None, None), (149.2, None, None), (149.0, None, None), (140.0, None, None), (137.8, None, None), (135.2, None, None), (128.8, None, None), (128.4, None, None), (128.0, None, None), (124.5, None, None), (123.4, None, None), (120.3, None, None), (107.9, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | N(c1ccc(-c2cccc(=O)n2-c2ccccn2)cc1)(C)C | 16 | 16 | [0.15354483 0.72656257 0.29466246 0.79218754] | [0.31095588 0.72031256 0.85001971 0.80859382] | 1H NMR | 600 MHz | CDCl3 | 8.46 (d, J = 4.9 Hz, 1H), 7.65 (tt, J = 7.8, 1.6 Hz, 1H), 7.40 (ddd, J = 8.9, 7.0, 1.3 Hz, 1H), 7.16 (dd, J = 11.8, 7.2 Hz, 2H), 6.95 (dd, J = 8.7, 1.5 Hz, 2H), 6.58 (d, J = 9.2 Hz, 1H), 6.46-6.37 (m, 2H), 6.20 (d, J = 6.8 Hz, 1H), 2.86 (d, J = 1.5 Hz, 6H) | null | [('d', ['4.9Hz'], '1H', 8.46, 8.46), ('tt', ['7.8Hz', '1.6Hz'], '1H', 7.65, 7.65), ('ddd', ['8.9Hz', '7.0Hz', '1.3Hz'], '1H', 7.4, 7.4), ('dd', ['11.8Hz', '7.2Hz'], '2H', 7.16, 7.16), ('dd', ['8.7Hz', '1.5Hz'], '2H', 6.95, 6.95), ('d', ['9.2Hz'], '1H', 6.58, 6.58), ('m', [], '2H', 6.46, 6.37), ('d', ['6.8Hz'], '1H', 6.... | 17 | 10 | 17 |
10.1002_adsc.202100596 | N(c1ccc(-c2cccc(=O)n2-c2ccccn2)cc1)(C)C | 16 | 16 | [0.15354483 0.72656257 0.29466246 0.79218754] | [0.31095588 0.72031256 0.85001971 0.80859382] | 13C NMR | 151 MHz | CDCl3 | 163.7, 152.6, 150.0, 149.8, 149.1, 140.1, 137.8, 129.8, 124.5, 123.2, 122.6, 118.8, 111.2, 107.3, 40.1 | null | [(163.7, None, None), (152.6, None, None), (150.0, None, None), (149.8, None, None), (149.1, None, None), (140.1, None, None), (137.8, None, None), (129.8, None, None), (124.5, None, None), (123.2, None, None), (122.6, None, None), (118.8, None, None), (111.2, None, None), (107.3, None, None), (40.1, None, None)] | 18 | 15 | 15 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc(F)cc2)n1-c1ccccn1 | 17 | 17 | [0.15354483 0.11484375 0.27201737 0.17968752] | [0.14249844 0.10917969 0.85112439 0.28925782] | 1H NMR | 400 MHz | CDCl3 | 8.39 (ddd, J = 4.9, 1.9, 0.9 Hz, 1H), 7.66 (td, J = 7.7, 1.9 Hz, 1H), 7.43 (dd, J = 9.3, 6.8 Hz, 1H), 7.24-7.13 (m, 2H), 7.13-7.06 (m, 2H), 6.88-6.77 (m, 2H), 6.65 (dd, J = 9.3, 1.2 Hz, 1H), 6.20 (dd, J = 6.8, 1.2 Hz, 1H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.9Hz'], '1H', 8.39, 8.39), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.66, 7.66), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.43, 7.43), ('m', [], '2H', 7.24, 7.13), ('m', [], '2H', 7.13, 7.06), ('m', [], '2H', 6.88, 6.77), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.65, 6.65), ('dd', ['6.8Hz', '1.2Hz'], '1H', 6.2, ... | 11 | 9 | 11 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc(Cl)cc2)n1-c1ccccn1 | 17 | 17 | [0.15326867 0.33710938 0.27505511 0.40195315] | [0.14249844 0.33203125 0.85057205 0.51171879] | 1H NMR | 400 MHz | CDCl3 | 8.40 (ddd, J = 4.9, 2.0, 0.9 Hz, 1H), 7.69 (td, J = 7.7, 1.9 Hz, 1H), 7.44 (dd, J = 9.3, 6.8 Hz, 1H), 7.24 (dt, J = 7.9, 1.0 Hz, 1H), 7.18 (ddd, J = 7.5, 4.9, 1.2 Hz, 1H), 7.16-7.09 (m, 2H), 7.09-7.02 (m, 2H), 6.67 (dd, J = 9.3, 1.2 Hz, 1H), 6.22 (dd, J = 6.8, 1.2 Hz, 1H) | null | [('ddd', ['4.9Hz', '2.0Hz', '0.9Hz'], '1H', 8.4, 8.4), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.69, 7.69), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.44, 7.44), ('dt', ['7.9Hz', '1.0Hz'], '1H', 7.24, 7.24), ('ddd', ['7.5Hz', '4.9Hz', '1.2Hz'], '1H', 7.18, 7.18), ('m', [], '2H', 7.16, 7.09), ('m', [], '2H', 7.09, 7.02), ('dd', ['9.3H... | 11 | 9 | 11 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc(Cl)cc2)n1-c1ccccn1 | 17 | 17 | [0.15326867 0.33710938 0.27505511 0.40195315] | [0.14249844 0.33203125 0.85057205 0.51171879] | 13C NMR | 101 MHz | CDCl3 | 163.1, 151.7, 149.3, 147.7, 139.8, 138.0, 134.6, 133.6, 130.0, 128.2, 124.4, 123.5, 120.6, 107.9 | null | [(163.1, None, None), (151.7, None, None), (149.3, None, None), (147.7, None, None), (139.8, None, None), (138.0, None, None), (134.6, None, None), (133.6, None, None), (130.0, None, None), (128.2, None, None), (124.4, None, None), (123.5, None, None), (120.6, None, None), (107.9, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc(Br)cc2)n1-c1ccccn1 | 17 | 17 | [0.15354483 0.55937503 0.27615977 0.625 ] | [0.14139379 0.55390629 0.85167668 0.71640631] | 1H NMR | 400 MHz | CDCl3 | 8.38 (dd, J = 4.8, 2.0 Hz, 1H), 7.67 (td, J = 7.7, 1.9 Hz, 1H), 7.50-7.38 (m, 1H), 7.25 (dd, J = 12.0, 8.1 Hz, 3H), 7.17 (dd, J = 7.6, 4.9 Hz, 1H), 7.02-6.94 (m, 2H), 6.69-6.61 (m, 1H), 6.20 (dd, J = 6.9, 1.3 Hz, 1H) | null | [('dd', ['4.8Hz', '2.0Hz'], '1H', 8.38, 8.38), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.67, 7.67), ('m', [], '1H', 7.5, 7.38), ('dd', ['12.0Hz', '8.1Hz'], '3H', 7.25, 7.25), ('dd', ['7.6Hz', '4.9Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 7.02, 6.94), ('m', [], '1H', 6.69, 6.61), ('dd', ['6.9Hz', '1.3Hz'], '1H', 6.2, 6.2)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc(Br)cc2)n1-c1ccccn1 | 17 | 17 | [0.15354483 0.55937503 0.27615977 0.625 ] | [0.14139379 0.55390629 0.85167668 0.71640631] | 13C NMR | 101 MHz | CDCl3 | 163.1, 151.7, 149.3, 147.8, 139.9, 138.0, 134.1, 131.2, 130.3, 124.5, 123.6, 122.9, 120.6, 107.9 | null | [(163.1, None, None), (151.7, None, None), (149.3, None, None), (147.8, None, None), (139.9, None, None), (138.0, None, None), (134.1, None, None), (131.2, None, None), (130.3, None, None), (124.5, None, None), (123.6, None, None), (122.9, None, None), (120.6, None, None), (107.9, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | O=[N+]([O-])c1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 17 | 17 | [0.15326867 0.76328131 0.2874823 0.82890628] | [0.30267108 0.75781257 0.85057205 0.84531256] | 1H NMR | 400 MHz | CDCl3 | 8.39-8.30 (m, 1H), 8.01 (d, J = 8.7 Hz, 2H), 7.73 (td, J = 7.8, 1.9 Hz, 1H), 7.48 (dd, J = 9.4, 6.8 Hz, 1H), 7.41-7.28 (m, 3H), 7.24-7.14 (m, 1H), 6.72 (dd, J = 9.3, 1.1 Hz, 1H), 6.28 (dd, J = 6.8, 1.1 Hz, 1H) | null | [('m', [], '1H', 8.39, 8.3), ('d', ['8.7Hz'], '2H', 8.01, 8.01), ('td', ['7.8Hz', '1.9Hz'], '1H', 7.73, 7.73), ('dd', ['9.4Hz', '6.8Hz'], '1H', 7.48, 7.48), ('m', [], '3H', 7.41, 7.28), ('m', [], '1H', 7.24, 7.14), ('dd', ['9.3Hz', '1.1Hz'], '1H', 6.72, 6.72), ('dd', ['6.8Hz', '1.1Hz'], '1H', 6.28, 6.28)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | O=[N+]([O-])c1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 17 | 17 | [0.15326867 0.76328131 0.2874823 0.82890628] | [0.30267108 0.75781257 0.85057205 0.84531256] | 13C NMR | 101 MHz | CDCl3 | 162.8, 151.2, 149.3, 147.3, 146.5, 141.6, 139.7, 138.1, 129.7, 124.5, 123.8, 123.3, 121.7, 108.6 | null | [(162.8, None, None), (151.2, None, None), (149.3, None, None), (147.3, None, None), (146.5, None, None), (141.6, None, None), (139.7, None, None), (138.1, None, None), (129.7, None, None), (124.5, None, None), (123.8, None, None), (123.3, None, None), (121.7, None, None), (108.6, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | CC(=O)c1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 18 | 18 | [0.15326867 0.15214845 0.27947368 0.21757814] | [0.14305075 0.14609375 0.85057205 0.30898439] | 1H NMR | 400 MHz | CDCl3 | 8.33 (ddd, J = 4.9, 1.9, 0.9 Hz, 1H), 7.74-7.62 (m, 3H), 7.44 (dd, J = 9.3, 6.8 Hz, 1H), 7.28 (dt, J = 7.9, 0.9 Hz, 1H), 7.24-7.17 (m, 2H), 7.14 (ddd, J = 7.5, 4.9, 1.0 Hz, 1H), 6.66 (dd, J = 9.3, 1.2 Hz, 1H), 6.24 (dd, J = 6.8, 1.2 Hz, 1H), 2.49 (s, 3H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.9Hz'], '1H', 8.33, 8.33), ('m', [], '3H', 7.74, 7.62), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.44, 7.44), ('dt', ['7.9Hz', '0.9Hz'], '1H', 7.28, 7.28), ('m', [], '2H', 7.24, 7.17), ('ddd', ['7.5Hz', '4.9Hz', '1.0Hz'], '1H', 7.14, 7.14), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.66, 6.66), ('dd', ['6.... | 14 | 10 | 14 |
10.1002_adsc.202100596 | CC(=O)c1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 18 | 18 | [0.15326867 0.15214845 0.27947368 0.21757814] | [0.14305075 0.14609375 0.85057205 0.30898439] | 13C NMR | 101 MHz | CDCl3 | 197.2, 163.0, 151.6, 149.2, 147.8, 139.8, 139.7, 137.9, 136.5, 129.0, 127.9, 124.5, 123.6, 121.0, 108.1, 26.6 | null | [(197.2, None, None), (163.0, None, None), (151.6, None, None), (149.2, None, None), (147.8, None, None), (139.8, None, None), (139.7, None, None), (137.9, None, None), (136.5, None, None), (129.0, None, None), (127.9, None, None), (124.5, None, None), (123.6, None, None), (121.0, None, None), (108.1, None, None), (26.... | 18 | 16 | 16 |
10.1002_adsc.202100596 | O=Cc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 18 | 18 | [0.15326867 0.35507815 0.2916247 0.4214844 ] | [0.30819428 0.34960941 0.84946742 0.43789064] | 1H NMR | 400 MHz | CDCl3 | 9.89 (s, 1H), 8.33 (ddd, J = 4.9, 1.9, 0.8 Hz, 1H), 7.74-7.61 (m, 3H), 7.46 (dd, J = 9.3, 6.8 Hz, 1H), 7.35-7.27 (m, 3H), 7.15 (ddd, J = 7.6, 4.9, 1.0 Hz, 1H), 6.75-6.65 (m, 1H), 6.28 (dd, J = 6.8, 1.2 Hz, 1H) | null | [('s', [], '1H', 9.89, 9.89), ('ddd', ['4.9Hz', '1.9Hz', '0.8Hz'], '1H', 8.33, 8.33), ('m', [], '3H', 7.74, 7.61), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.46, 7.46), ('m', [], '3H', 7.35, 7.27), ('ddd', ['7.6Hz', '4.9Hz', '1.0Hz'], '1H', 7.15, 7.15), ('m', [], '1H', 6.75, 6.65), ('dd', ['6.8Hz', '1.2Hz'], '1H', 6.28, 6.28)] | 12 | 10 | 12 |
10.1002_adsc.202100596 | O=Cc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 18 | 18 | [0.15326867 0.35507815 0.2916247 0.4214844 ] | [0.30819428 0.34960941 0.84946742 0.43789064] | 13C NMR | 101 MHz | CDCl3 | 191.5, 163.0, 151.5, 149.2, 147.5, 141.0, 139.8, 138.0, 135.6, 129.4, 129.3, 124.5, 123.7, 121.2, 108.3 | null | [(191.5, None, None), (163.0, None, None), (151.5, None, None), (149.2, None, None), (147.5, None, None), (141.0, None, None), (139.8, None, None), (138.0, None, None), (135.6, None, None), (129.4, None, None), (129.3, None, None), (124.5, None, None), (123.7, None, None), (121.2, None, None), (108.3, None, None)] | 17 | 15 | 15 |
10.1002_adsc.202100596 | N#Cc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 18 | 18 | [0.1529925 0.55937503 0.28140679 0.625 ] | [0.14470771 0.55312501 0.85167668 0.71640631] | 1H NMR | 400 MHz | CDCl3 | 8.34 (ddd, J = 4.9, 1.9, 0.8 Hz, 1H), 7.71 (td, J = 7.7, 1.9 Hz, 1H), 7.52-7.40 (m, 3H), 7.32 (dt, J = 7.9, 1.0 Hz, 1H), 7.25-7.15 (m, 3H), 6.69 (dd, J = 9.3, 1.2 Hz, 1H), 6.24 (dd, J = 6.8, 1.3 Hz, 1H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.8Hz'], '1H', 8.34, 8.34), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.71, 7.71), ('m', [], '3H', 7.52, 7.4), ('dt', ['7.9Hz', '1.0Hz'], '1H', 7.32, 7.32), ('m', [], '3H', 7.25, 7.15), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.69, 6.69), ('dd', ['6.8Hz', '1.3Hz'], '1H', 6.24, 6.24)] | 11 | 9 | 11 |
10.1002_adsc.202100596 | N#Cc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 18 | 18 | [0.1529925 0.55937503 0.28140679 0.625 ] | [0.14470771 0.55312501 0.85167668 0.71640631] | 13C NMR | 101 MHz | CDCl3 | 162.8, 151.2, 149.3, 146.8, 139.7, 139.7, 138.0, 131.8, 129.3, 124.5, 123.7, 121.5, 118.1, 112.2, 108.3 | null | [(162.8, None, None), (151.2, None, None), (149.3, None, None), (146.8, None, None), (139.7, None, None), (139.7, None, None), (138.0, None, None), (131.8, None, None), (129.3, None, None), (124.5, None, None), (123.7, None, None), (121.5, None, None), (118.1, None, None), (112.2, None, None), (108.3, None, None)] | 17 | 15 | 15 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc(C(F)(F)F)cc2)n1-c1ccccn1 | 18 | 18 | [0.15354483 0.76328131 0.28554919 0.82890628] | [0.29631941 0.75781257 0.85057205 0.84531256] | 1H NMR | 400 MHz | CDCl3 | 8.36 (ddd, J = 4.9, 1.9, 0.8 Hz, 1H), 7.69 (td, J = 7.7, 1.9 Hz, 1H), 7.45 (dd, J = 9.4, 6.8 Hz, 1H), 7.40 (d, J = 8.1 Hz, 2H), 7.27 (dd, J = 16.6, 8.1 Hz, 3H), 7.16 (ddd, J = 7.5, 4.9, 1.0 Hz, 1H), 6.69 (dd, J = 9.3, 1.2 Hz, 1H), 6.24 (dd, J = 6.8, 1.2 Hz, 1H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.8Hz'], '1H', 8.36, 8.36), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.69, 7.69), ('dd', ['9.4Hz', '6.8Hz'], '1H', 7.45, 7.45), ('d', ['8.1Hz'], '2H', 7.4, 7.4), ('dd', ['16.6Hz', '8.1Hz'], '3H', 7.27, 7.27), ('ddd', ['7.5Hz', '4.9Hz', '1.0Hz'], '1H', 7.16, 7.16), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6... | 11 | 9 | 11 |
10.1002_adsc.202100596 | C(c1ccc(-c2cccc(=O)n2-c2ccccn2)cc1)(OC)=O | 19 | 19 | [0.15409714 0.17109376 0.30543268 0.23632814] | [0.32034532 0.1647461 0.85057205 0.25234376] | 1H NMR | 600 MHz | CDCl3 | 8.37-8.31 (m, 1H), 7.84-7.78 (m, 2H), 7.67 (td, J = 7.7, 1.9 Hz, 1H), 7.46 (dd, J = 9.3, 6.8 Hz, 1H), 7.29 (dt, J = 7.9, 1.0 Hz, 1H), 7.22-7.18 (m, 2H), 7.15 (ddd, J = 7.4, 4.9, 1.1 Hz, 1H), 6.69 (dd, J = 9.3, 1.2 Hz, 1H), 6.26 (dd, J = 6.8, 1.2 Hz, 1H), 3.85 (s, 3H) | null | [('m', [], '1H', 8.37, 8.31), ('m', [], '2H', 7.84, 7.78), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.67, 7.67), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.46, 7.46), ('dt', ['7.9Hz', '1.0Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.22, 7.18), ('ddd', ['7.4Hz', '4.9Hz', '1.1Hz'], '1H', 7.15, 7.15), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.69,... | 14 | 10 | 14 |
10.1002_adsc.202100596 | C(c1ccc(-c2cccc(=O)n2-c2ccccn2)cc1)(OC)=O | 19 | 19 | [0.15409714 0.17109376 0.30543268 0.23632814] | [0.32034532 0.1647461 0.85057205 0.25234376] | 13C NMR | 151 MHz | CDCl3 | 166.3, 163.1, 151.6, 149.2, 147.9, 139.8, 139.6, 137.8, 129.9, 129.2, 128.8, 124.5, 123.5, 121.0, 108.1, 52.2 | null | [(166.3, None, None), (163.1, None, None), (151.6, None, None), (149.2, None, None), (147.9, None, None), (139.8, None, None), (139.6, None, None), (137.8, None, None), (129.9, None, None), (129.2, None, None), (128.8, None, None), (124.5, None, None), (123.5, None, None), (121.0, None, None), (108.1, None, None), (52.... | 18 | 16 | 16 |
10.1002_adsc.202100596 | CCCN(CCC)S(c1ccc(-c2n(-c3ncccc3)c(=O)ccc2)cc1)(=O)=O | 19 | 19 | [0.15382098 0.39316408 0.305985 0.45859377] | [0.32338307 0.38730471 0.84946742 0.47500001] | 1H NMR | 400 MHz | CDCl3 | 8.33-8.24 (m, 1H), 7.66 (td, J = 7.7, 1.9 Hz, 1H), 7.57-7.51 (m, 2H), 7.44 (dd, J = 9.3, 6.8 Hz, 1H), 7.27 (d, J = 7.9 Hz, 1H), 7.25-7.18 (m, 2H), 7.12 (ddd, J = 7.5, 4.9, 1.1 Hz, 1H), 6.67 (dd, J = 9.3, 1.2 Hz, 1H), 6.25 (dd, J = 6.8, 1.2 Hz, 1H), 3.03-2.90 (m, 4H), 1.46-1.34 (m, 4H), 0.77 (t, J = 7.4 Hz, 6H) | null | [('m', [], '1H', 8.33, 8.24), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.66, 7.66), ('m', [], '2H', 7.57, 7.51), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.44, 7.44), ('d', ['7.9Hz'], '1H', 7.27, 7.27), ('m', [], '2H', 7.25, 7.18), ('ddd', ['7.5Hz', '4.9Hz', '1.1Hz'], '1H', 7.12, 7.12), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.67, 6.67), ('... | 25 | 12 | 25 |
10.1002_adsc.202100596 | CCCN(CCC)S(c1ccc(-c2n(-c3ncccc3)c(=O)ccc2)cc1)(=O)=O | 19 | 19 | [0.15382098 0.39316408 0.305985 0.45859377] | [0.32338307 0.38730471 0.84946742 0.47500001] | 13C NMR | 101 MHz | CDCl3 | 163.0, 151.4, 149.1, 147.2, 140.2, 139.9, 139.0, 138.0, 129.3, 126.6, 124.6, 123.6, 121.1, 108.3, 49.5, 21.6, 11.1 | null | [(163.0, None, None), (151.4, None, None), (149.1, None, None), (147.2, None, None), (140.2, None, None), (139.9, None, None), (139.0, None, None), (138.0, None, None), (129.3, None, None), (126.6, None, None), (124.6, None, None), (123.6, None, None), (121.1, None, None), (108.3, None, None), (49.5, None, None), (21.6... | 22 | 17 | 17 |
10.1002_adsc.202100596 | c1(-c2ccc(-c3cccc(=O)n3-c3ccccn3)cc2)ccccc1 | 19 | 19 | [0.17066672 0.61523438 0.29687175 0.68007814] | [0.14526003 0.609375 0.85057205 0.78906257] | 1H NMR | 400 MHz | CDCl3 | 8.43 (ddd, J = 4.9, 1.9, 0.9 Hz, 1H), 7.68 (td, J = 7.7, 1.9 Hz, 1H), 7.53-7.44 (m, 3H), 7.43-7.37 (m, 4H), 7.35-7.30 (m, 1H), 7.28 (dt, J = 8.0, 1.0 Hz, 1H), 7.22-7.12 (m, 3H), 6.69 (dd, J = 9.3, 1.2 Hz, 1H), 6.30 (dd, J = 6.8, 1.3 Hz, 1H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.9Hz'], '1H', 8.43, 8.43), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.68, 7.68), ('m', [], '3H', 7.53, 7.44), ('m', [], '4H', 7.43, 7.37), ('m', [], '1H', 7.35, 7.3), ('dt', ['8.0Hz', '1.0Hz'], '1H', 7.28, 7.28), ('m', [], '3H', 7.22, 7.12), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.69, 6.69), ('dd', ['6... | 16 | 12 | 16 |
10.1002_adsc.202100596 | c1(-c2ccc(-c3cccc(=O)n3-c3ccccn3)cc2)ccccc1 | 19 | 19 | [0.17066672 0.61523438 0.29687175 0.68007814] | [0.14526003 0.609375 0.85057205 0.78906257] | 13C NMR | 101 MHz | CDCl3 | 163.3, 152.1, 149.2, 148.8, 141.1, 139.9, 139.8, 137.8, 134.2, 129.2, 128.8, 127.8, 126.9, 126.5, 124.6, 123.4, 120.3, 107.9 | null | [(163.3, None, None), (152.1, None, None), (149.2, None, None), (148.8, None, None), (141.1, None, None), (139.9, None, None), (139.8, None, None), (137.8, None, None), (134.2, None, None), (129.2, None, None), (128.8, None, None), (127.8, None, None), (126.9, None, None), (126.5, None, None), (124.6, None, None), (123... | 22 | 18 | 18 |
10.1002_adsc.202100596 | C=Cc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 19 | 19 | [0.15354483 0.83750006 0.28389222 0.90312503] | [0.3004618 0.83125004 0.84946742 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 8.44-8.38 (m, 1H), 7.67 (td, J = 7.7, 1.9 Hz, 1H), 7.44 (dd, J = 9.3, 6.8 Hz, 1H), 7.24 (dd, J = 8.0, 1.0 Hz, 1H), 7.20-7.13 (m, 3H), 7.10-7.01 (m, 2H), 6.71-6.49 (m, 2H), 6.24 (dd, J = 6.8, 1.2 Hz, 1H), 5.68 (dd, J = 17.6, 0.8 Hz, 1H), 5.29-5.18 (m, 1H) | null | [('m', [], '1H', 8.44, 8.38), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.67, 7.67), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.44, 7.44), ('dd', ['8.0Hz', '1.0Hz'], '1H', 7.24, 7.24), ('m', [], '3H', 7.2, 7.13), ('m', [], '2H', 7.1, 7.01), ('m', [], '2H', 6.71, 6.49), ('dd', ['6.8Hz', '1.2Hz'], '1H', 6.24, 6.24), ('dd', ['17.6Hz', '0.... | 14 | 11 | 14 |
10.1002_adsc.202100596 | C=Cc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 19 | 19 | [0.15354483 0.83750006 0.28389222 0.90312503] | [0.3004618 0.83125004 0.84946742 0.90156254] | 13C NMR | 101 MHz | CDCl3 | 163.3, 152.0, 149.2, 148.8, 139.9, 137.8, 137.5, 135.9, 134.6, 129.0, 125.8, 124.5, 123.4, 120.3, 115.1, 107.8 | null | [(163.3, None, None), (152.0, None, None), (149.2, None, None), (148.8, None, None), (139.9, None, None), (137.8, None, None), (137.5, None, None), (135.9, None, None), (134.6, None, None), (129.0, None, None), (125.8, None, None), (124.5, None, None), (123.4, None, None), (120.3, None, None), (115.1, None, None), (107... | 18 | 16 | 16 |
10.1002_adsc.202100596 | C#Cc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 20 | 20 | [0.15354483 0.22617188 0.28499687 0.29218751] | [0.30267108 0.2203125 0.85057205 0.30781251] | 1H NMR | 400 MHz | CDCl3 | 8.40 (ddd, J = 4.9, 1.9, 0.9 Hz, 1H), 7.69 (td, J = 7.7, 1.9 Hz, 1H), 7.45 (dd, J = 9.3, 6.8 Hz, 1H), 7.29-7.26 (m, 3H), 7.18 (ddd, J = 7.6, 4.9, 1.1 Hz, 1H), 7.13-7.06 (m, 2H), 6.68 (dd, J = 9.3, 1.2 Hz, 1H), 6.24 (dd, J = 6.9, 1.2 Hz, 1H), 3.08 (s, 1H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.9Hz'], '1H', 8.4, 8.4), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.69, 7.69), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.45, 7.45), ('m', [], '3H', 7.29, 7.26), ('ddd', ['7.6Hz', '4.9Hz', '1.1Hz'], '1H', 7.18, 7.18), ('m', [], '2H', 7.13, 7.06), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.68, 6.68), ('dd', ['6.9H... | 12 | 10 | 12 |
10.1002_adsc.202100596 | C#Cc1ccc(-c2cccc(=O)n2-c2ccccn2)cc1 | 20 | 20 | [0.15354483 0.22617188 0.28499687 0.29218751] | [0.30267108 0.2203125 0.85057205 0.30781251] | 13C NMR | 101 MHz | CDCl3 | 163.2, 151.8, 149.3, 148.2, 139.8, 137.9, 135.6, 131.7, 128.7, 124.5, 123.5, 122.3, 120.7, 107.9, 82.8, 78.6 | null | [(163.2, None, None), (151.8, None, None), (149.3, None, None), (148.2, None, None), (139.8, None, None), (137.9, None, None), (135.6, None, None), (131.7, None, None), (128.7, None, None), (124.5, None, None), (123.5, None, None), (122.3, None, None), (120.7, None, None), (107.9, None, None), (82.8, None, None), (78.6... | 18 | 16 | 16 |
10.1002_adsc.202100596 | O=c1cccc(-c2cccc(Br)c2)n1-c1ccccn1 | 20 | 20 | [0.15326867 0.44921879 0.27698822 0.51406251] | [0.14028915 0.44296877 0.85057205 0.62187503] | 1H NMR | 400 MHz | CDCl3 | 8.42 (ddd, J = 4.9, 1.9, 0.8 Hz, 1H), 7.72 (td, J = 7.7, 1.9 Hz, 1H), 7.46 (dd, J = 9.3, 6.8 Hz, 1H), 7.33-7.26 (m, 3H), 7.20 (ddd, J = 7.5, 4.9, 1.0 Hz, 1H), 7.01 (tdd, J = 7.7, 6.4, 1.4 Hz, 2H), 6.69 (dd, J = 9.3, 1.2 Hz, 1H), 6.25 (dd, J = 6.8, 1.2 Hz, 1H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.8Hz'], '1H', 8.42, 8.42), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.72, 7.72), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.46, 7.46), ('m', [], '3H', 7.33, 7.26), ('ddd', ['7.5Hz', '4.9Hz', '1.0Hz'], '1H', 7.2, 7.2), ('tdd', ['7.7Hz', '6.4Hz', '1.4Hz'], '2H', 7.01, 7.01), ('dd', ['9.3Hz', '1.2Hz'], '1H',... | 11 | 11 | 11 |
10.1002_adsc.202100596 | O=c1cccc(-c2cccc(Br)c2)n1-c1ccccn1 | 20 | 20 | [0.15326867 0.44921879 0.27698822 0.51406251] | [0.14028915 0.44296877 0.85057205 0.62187503] | 13C NMR | 101 MHz | CDCl3 | 163.1, 151.6, 149.3, 147.3, 139.8, 138.0, 137.0, 131.7, 131.5, 129.4, 127.4, 124.5, 123.6, 122.0, 120.9, 108.0 | null | [(163.1, None, None), (151.6, None, None), (149.3, None, None), (147.3, None, None), (139.8, None, None), (138.0, None, None), (137.0, None, None), (131.7, None, None), (131.5, None, None), (129.4, None, None), (127.4, None, None), (124.5, None, None), (123.6, None, None), (122.0, None, None), (120.9, None, None), (108... | 16 | 16 | 16 |
10.1002_adsc.202100596 | COc1cccc(-c2cccc(=O)n2-c2ccccn2)c1 | 20 | 20 | [0.15354483 0.67109379 0.28996775 0.73671876] | [0.29549095 0.66523442 0.85112439 0.7527344 ] | 1H NMR | 400 MHz | CDCl3 | 8.49-8.39 (m, 1H), 7.67 (td, J = 7.8, 1.9 Hz, 1H), 7.45 (dd, J = 9.3, 6.8 Hz, 1H), 7.24-7.12 (m, 2H), 7.05 (t, J = 7.9 Hz, 1H), 6.76-6.60 (m, 4H), 6.26 (dd, J = 6.9, 1.2 Hz, 1H), 3.64 (s, 3H) | null | [('m', [], '1H', 8.49, 8.39), ('td', ['7.8Hz', '1.9Hz'], '1H', 7.67, 7.67), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.45, 7.45), ('m', [], '2H', 7.24, 7.12), ('t', ['7.9Hz'], '1H', 7.05, 7.05), ('m', [], '4H', 6.76, 6.6), ('dd', ['6.9Hz', '1.2Hz'], '1H', 6.26, 6.26), ('s', [], '3H', 3.64, 3.64)] | 14 | 12 | 14 |
10.1002_adsc.202100596 | COc1cccc(-c2cccc(=O)n2-c2ccccn2)c1 | 20 | 20 | [0.15354483 0.67109379 0.28996775 0.73671876] | [0.29549095 0.66523442 0.85112439 0.7527344 ] | 13C NMR | 101 MHz | CDCl3 | 162.2, 157.9, 151.0, 148.1, 147.7, 138.9, 136.9, 135.3, 128.0, 123.4, 122.4, 120.2, 119.3, 113.5, 113.0, 106.7, 54.2 | null | [(162.2, None, None), (157.9, None, None), (151.0, None, None), (148.1, None, None), (147.7, None, None), (138.9, None, None), (136.9, None, None), (135.3, None, None), (128.0, None, None), (123.4, None, None), (122.4, None, None), (120.2, None, None), (119.3, None, None), (113.5, None, None), (113.0, None, None), (106... | 17 | 17 | 17 |
10.1002_adsc.202100596 | COc1ccccc1-c1cccc(=O)n1-c1ccccn1 | 21 | 21 | [0.15354483 0.11494141 0.25820938 0.17998048] | [0.1474693 0.10937501 0.85057205 0.30761719] | 1H NMR | 400 MHz | CDCl3 | 8.24 (dd, J = 5.1, 1.9 Hz, 1H), 7.62 (td, J = 7.7, 1.9 Hz, 1H), 7.43 (dd, J = 9.3, 6.8 Hz, 1H), 7.35 (d, J = 8.0 Hz, 1H), 7.22 (d, J = 7.5 Hz, 1H), 7.15 (ddd, J = 8.3, 7.4, 1.7 Hz, 1H), 7.06 (ddd, J = 7.5, 4.9, 1.1 Hz, 1H), 6.82 (td, J = 7.4, 1.0 Hz, 1H), 6.65 (dd, J = 9.3, 1.3 Hz, 1H), 6.60-6.50 (m, 1H), 6.19 (dd, J =... | null | [('dd', ['5.1Hz', '1.9Hz'], '1H', 8.24, 8.24), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.62, 7.62), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.43, 7.43), ('d', ['8.0Hz'], '1H', 7.35, 7.35), ('d', ['7.5Hz'], '1H', 7.22, 7.22), ('ddd', ['8.3Hz', '7.4Hz', '1.7Hz'], '1H', 7.15, 7.15), ('ddd', ['7.5Hz', '4.9Hz', '1.1Hz'], '1H', 7.06, 7.06... | 14 | 12 | 14 |
10.1002_adsc.202100596 | COc1ccccc1-c1cccc(=O)n1-c1ccccn1 | 21 | 21 | [0.15354483 0.11494141 0.25820938 0.17998048] | [0.1474693 0.10937501 0.85057205 0.30761719] | 13C NMR | 101 MHz | CDCl3 | 163.3, 155.4, 152.0, 148.3, 146.5, 140.0, 136.6, 131.2, 130.5, 124.2, 124.2, 123.1, 120.3, 120.1, 110.0, 108.0, 54.9 | null | [(163.3, None, None), (155.4, None, None), (152.0, None, None), (148.3, None, None), (146.5, None, None), (140.0, None, None), (136.6, None, None), (131.2, None, None), (130.5, None, None), (124.2, None, None), (124.2, None, None), (123.1, None, None), (120.3, None, None), (120.1, None, None), (110.0, None, None), (108... | 17 | 17 | 17 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccccc2Cl)n1-c1ccccn1 | 21 | 21 | [0.15354483 0.35585939 0.25296233 0.42187504] | [0.14802163 0.34960941 0.85057205 0.51328127] | 1H NMR | 600 MHz | CDCl3 | 8.32 (ddd, J = 4.9, 2.0, 0.9 Hz, 1H), 7.64 (td, J = 7.7, 1.9 Hz, 1H), 7.47 (dd, J = 9.4, 6.8 Hz, 1H), 7.41 (dt, J = 7.9, 1.0 Hz, 1H), 7.32-7.25 (m, 1H), 7.17 (dd, J = 7.9, 1.5 Hz, 1H), 7.15-7.06 (m, 3H), 6.72 (dd, J = 9.3, 1.2 Hz, 1H), 6.20 (dd, J = 6.7, 1.2 Hz, 1H) | null | [('ddd', ['4.9Hz', '2.0Hz', '0.9Hz'], '1H', 8.32, 8.32), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.64, 7.64), ('dd', ['9.4Hz', '6.8Hz'], '1H', 7.47, 7.47), ('dt', ['7.9Hz', '1.0Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.32, 7.25), ('dd', ['7.9Hz', '1.5Hz'], '1H', 7.17, 7.17), ('m', [], '3H', 7.15, 7.06), ('dd', ['9.3Hz', '1.2... | 11 | 11 | 11 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccccc2Cl)n1-c1ccccn1 | 21 | 21 | [0.15354483 0.35585939 0.25296233 0.42187504] | [0.14802163 0.34960941 0.85057205 0.51328127] | 13C NMR | 151 MHz | CDCl3 | 163.1, 151.5, 148.9, 145.8, 139.6, 137.6, 133.8, 132.8, 132.1, 130.1, 129.0, 126.0, 123.7, 123.4, 121.2, 108.0 | null | [(163.1, None, None), (151.5, None, None), (148.9, None, None), (145.8, None, None), (139.6, None, None), (137.6, None, None), (133.8, None, None), (132.8, None, None), (132.1, None, None), (130.1, None, None), (129.0, None, None), (126.0, None, None), (123.7, None, None), (123.4, None, None), (121.2, None, None), (108... | 16 | 16 | 16 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccn1 | 21 | 21 | [0.15354483 0.56015627 0.27505511 0.625 ] | [0.13366132 0.55351565 0.85112439 0.71640631] | 1H NMR | 600 MHz | CDCl3 | 8.42 (dd, J = 5.0, 1.8 Hz, 1H), 7.73 (td, J = 7.7, 1.9 Hz, 1H), 7.44 (dd, J = 9.4, 6.8 Hz, 1H), 7.34-7.27 (m, 2H), 7.23-7.17 (m, 2H), 6.93 (dd, J = 8.3, 2.1 Hz, 1H), 6.68 (dd, J = 9.3, 1.1 Hz, 1H), 6.22 (dd, J = 6.8, 1.2 Hz, 1H) | null | [('dd', ['5.0Hz', '1.8Hz'], '1H', 8.42, 8.42), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.73, 7.73), ('dd', ['9.4Hz', '6.8Hz'], '1H', 7.44, 7.44), ('m', [], '2H', 7.34, 7.27), ('m', [], '2H', 7.23, 7.17), ('dd', ['8.3Hz', '2.1Hz'], '1H', 6.93, 6.93), ('dd', ['9.3Hz', '1.1Hz'], '1H', 6.68, 6.68), ('dd', ['6.8Hz', '1.2Hz'], '1H'... | 10 | 10 | 10 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccn1 | 21 | 21 | [0.15354483 0.56015627 0.27505511 0.625 ] | [0.13366132 0.55351565 0.85112439 0.71640631] | 13C NMR | 151 MHz | CDCl3 | 162.9, 151.5, 149.4, 146.4, 139.7, 138.0, 135.1, 132.9, 132.4, 130.7, 129.9, 128.0, 124.5, 123.7, 121.2, 108.0 | null | [(162.9, None, None), (151.5, None, None), (149.4, None, None), (146.4, None, None), (139.7, None, None), (138.0, None, None), (135.1, None, None), (132.9, None, None), (132.4, None, None), (130.7, None, None), (129.9, None, None), (128.0, None, None), (124.5, None, None), (123.7, None, None), (121.2, None, None), (108... | 16 | 16 | 16 |
10.1002_adsc.202100596 | O(c1c(OC)cc(-c2cccc(=O)n2-c2ccccn2)cc1OC)C | 21 | 21 | [0.15354483 0.76328131 0.28996775 0.82890628] | [0.30653734 0.75781257 0.85001971 0.84531256] | 1H NMR | 400 MHz | CDCl3 | 8.55-8.43 (m, 1H), 7.69 (td, J = 7.7, 1.9 Hz, 1H), 7.45 (dd, J = 9.3, 6.8 Hz, 1H), 7.24-7.13 (m, 2H), 6.66 (dd, J = 9.3, 1.2 Hz, 1H), 6.34 (s, 2H), 6.28 (dd, J = 6.8, 1.2 Hz, 1H), 3.75 (s, 3H), 3.66 (s, 6H) | null | [('m', [], '1H', 8.55, 8.43), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.69, 7.69), ('dd', ['9.3Hz', '6.8Hz'], '1H', 7.45, 7.45), ('m', [], '2H', 7.24, 7.13), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.66, 6.66), ('s', [], '2H', 6.34, 6.34), ('dd', ['6.8Hz', '1.2Hz'], '1H', 6.28, 6.28), ('s', [], '3H', 3.75, 3.75), ('s', [], '6H', 3.6... | 18 | 10 | 18 |
10.1002_adsc.202100596 | O(c1c(OC)cc(-c2cccc(=O)n2-c2ccccn2)cc1OC)C | 21 | 21 | [0.15354483 0.76328131 0.28996775 0.82890628] | [0.30653734 0.75781257 0.85001971 0.84531256] | 13C NMR | 101 MHz | CDCl3 | 163.3, 152.6, 152.2, 149.2, 148.7, 139.9, 138.1, 137.9, 130.4, 124.2, 123.5, 120.3, 107.6, 106.3, 60.8, 56.0 | null | [(163.3, None, None), (152.6, None, None), (152.2, None, None), (149.2, None, None), (148.7, None, None), (139.9, None, None), (138.1, None, None), (137.9, None, None), (130.4, None, None), (124.2, None, None), (123.5, None, None), (120.3, None, None), (107.6, None, None), (106.3, None, None), (60.8, None, None), (56.0... | 19 | 16 | 16 |
10.1002_adsc.202100596 | O=c1cccc(-c2cc(Cl)c(O)c(Cl)c2)n1-c1ccccn1 | 22 | 22 | [0.15326867 0.15234375 0.28140679 0.21757814] | [0.29825254 0.14628907 0.85057205 0.23437502] | 1H NMR | 400 MHz | DMSO-d6 | 10.47 (s, 1H), 8.41 (ddd, J = 4.9, 1.9, 0.8 Hz, 1H), 7.96-7.82 (m, 1H), 7.65-7.50 (m, 2H), 7.34 (ddd, J = 7.5, 4.9, 1.1 Hz, 1H), 7.16 (s, 2H), 6.55 (dd, J = 9.3, 1.2 Hz, 1H), 6.37 (dd, J = 6.9, 1.2 Hz, 1H) | null | [('s', [], '1H', 10.47, 10.47), ('ddd', ['4.9Hz', '1.9Hz', '0.8Hz'], '1H', 8.41, 8.41), ('m', [], '1H', 7.96, 7.82), ('m', [], '2H', 7.65, 7.5), ('ddd', ['7.5Hz', '4.9Hz', '1.1Hz'], '1H', 7.34, 7.34), ('s', [], '2H', 7.16, 7.16), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.55, 6.55), ('dd', ['6.9Hz', '1.2Hz'], '1H', 6.37, 6.37)... | 10 | 9 | 10 |
10.1002_adsc.202100596 | O=c1cccc(-c2cc(Cl)c(O)c(Cl)c2)n1-c1ccccn1 | 22 | 22 | [0.15326867 0.15234375 0.28140679 0.21757814] | [0.29825254 0.14628907 0.85057205 0.23437502] | 13C NMR | 101 MHz | DMSO-d6 | 162.5, 152.0, 149.6, 149.3, 146.5, 140.9, 138.6, 129.4, 127.9, 125.7, 124.3, 122.0, 120.1, 107.9 | null | [(162.5, None, None), (152.0, None, None), (149.6, None, None), (149.3, None, None), (146.5, None, None), (140.9, None, None), (138.6, None, None), (129.4, None, None), (127.9, None, None), (125.7, None, None), (124.3, None, None), (122.0, None, None), (120.1, None, None), (107.9, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc3c(c2)OCO3)n1-c1ccccn1 | 22 | 22 | [0.15326867 0.35585939 0.28057831 0.42265628] | [0.29742406 0.34960941 0.84946742 0.43789064] | 1H NMR | 400 MHz | CDCl3 | 8.42 (ddd, J = 4.9, 2.1, 1.0 Hz, 1H), 7.66 (ddd, J = 9.5, 7.0, 1.8 Hz, 1H), 7.39 (ddd, J = 9.3, 6.9, 1.2 Hz, 1H), 7.17 (ddt, J = 7.5, 6.3, 2.4 Hz, 2H), 6.66-6.47 (m, 4H), 6.17 (dd, J = 7.0, 1.3 Hz, 1H), 5.84 (d, J = 1.5 Hz, 2H) | null | [('ddd', ['4.9Hz', '2.1Hz', '1.0Hz'], '1H', 8.42, 8.42), ('ddd', ['9.5Hz', '7.0Hz', '1.8Hz'], '1H', 7.66, 7.66), ('ddd', ['9.3Hz', '6.9Hz', '1.2Hz'], '1H', 7.39, 7.39), ('ddt', ['7.5Hz', '6.3Hz', '2.4Hz'], '2H', 7.17, 7.17), ('m', [], '4H', 6.66, 6.47), ('dd', ['7.0Hz', '1.3Hz'], '1H', 6.17, 6.17), ('d', ['1.5Hz'], '2H... | 12 | 11 | 12 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc3c(c2)OCO3)n1-c1ccccn1 | 22 | 22 | [0.15326867 0.35585939 0.28057831 0.42265628] | [0.29742406 0.34960941 0.84946742 0.43789064] | 13C NMR | 101 MHz | CDCl3 | 163.3, 152.1, 149.2, 148.6, 147.7, 147.2, 139.9, 137.9, 128.9, 124.4, 123.4, 123.1, 120.0, 109.3, 107.8, 107.7, 101.3 | null | [(163.3, None, None), (152.1, None, None), (149.2, None, None), (148.6, None, None), (147.7, None, None), (147.2, None, None), (139.9, None, None), (137.9, None, None), (128.9, None, None), (124.4, None, None), (123.4, None, None), (123.1, None, None), (120.0, None, None), (109.3, None, None), (107.8, None, None), (107... | 17 | 17 | 17 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc3ccccc3c2)n1-c1ccccn1 | 22 | 22 | [0.15326867 0.56015627 0.28527302 0.62578128] | [0.14249844 0.55390629 0.85057205 0.73398443] | 1H NMR | 400 MHz | CDCl3 | 8.36 (ddd, J = 4.9, 1.9, 0.8 Hz, 1H), 7.76-7.66 (m, 3H), 7.61 (td, J = 7.7, 1.9 Hz, 1H), 7.56 (d, J = 8.5 Hz, 1H), 7.52-7.42 (m, 3H), 7.29 (dt, J = 7.9, 1.0 Hz, 1H), 7.17-7.04 (m, 2H), 6.72 (dd, J = 9.3, 1.2 Hz, 1H), 6.35 (dd, J = 6.8, 1.3 Hz, 1H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.8Hz'], '1H', 8.36, 8.36), ('m', [], '3H', 7.76, 7.66), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.61, 7.61), ('d', ['8.5Hz'], '1H', 7.56, 7.56), ('m', [], '3H', 7.52, 7.42), ('dt', ['7.9Hz', '1.0Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.17, 7.04), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.72, 6.72), ('... | 14 | 14 | 14 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc3ccccc3c2)n1-c1ccccn1 | 22 | 22 | [0.15326867 0.56015627 0.28527302 0.62578128] | [0.14249844 0.55390629 0.85057205 0.73398443] | 13C NMR | 101 MHz | CDCl3 | 163.4, 152.0, 149.2, 149.0, 140.0, 137.9, 132.7, 132.6, 132.5, 128.5, 128.2, 127.6, 127.5, 127.0, 126.6, 125.8, 124.6, 123.4, 120.3, 108.3 | null | [(163.4, None, None), (152.0, None, None), (149.2, None, None), (149.0, None, None), (140.0, None, None), (137.9, None, None), (132.7, None, None), (132.6, None, None), (132.5, None, None), (128.5, None, None), (128.2, None, None), (127.6, None, None), (127.5, None, None), (127.0, None, None), (126.6, None, None), (125... | 20 | 20 | 20 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc3ncccc3c2)n1-c1ccccn1 | 23 | 23 | [0.15133554 0.28203126 0.28306376 0.34765629] | [0.14305075 0.27500002 0.85112439 0.47304689] | 1H NMR | 400 MHz | CDCl3 | 8.87 (dd, J = 4.3, 1.5 Hz, 1H), 8.32 (dd, J = 5.0, 1.7 Hz, 1H), 8.04 (dd, J = 8.5, 1.6 Hz, 1H), 7.81 (d, J = 8.8 Hz, 1H), 7.73 (d, J = 1.9 Hz, 1H), 7.65 (tt, J = 7.8, 1.5 Hz, 1H), 7.49 (ddd, J = 9.3, 6.8, 1.0 Hz, 1H), 7.42-7.29 (m, 3H), 7.10 (ddd, J = 7.5, 4.8, 1.1 Hz, 1H), 6.72 (dd, J = 9.3, 1.2 Hz, 1H), 6.36 (dd, J =... | null | [('dd', ['4.3Hz', '1.5Hz'], '1H', 8.87, 8.87), ('dd', ['5.0Hz', '1.7Hz'], '1H', 8.32, 8.32), ('dd', ['8.5Hz', '1.6Hz'], '1H', 8.04, 8.04), ('d', ['8.8Hz'], '1H', 7.81, 7.81), ('d', ['1.9Hz'], '1H', 7.73, 7.73), ('tt', ['7.8Hz', '1.5Hz'], '1H', 7.65, 7.65), ('ddd', ['9.3Hz', '6.8Hz', '1.0Hz'], '1H', 7.49, 7.49), ('m', [... | 13 | 13 | 13 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccc3ncccc3c2)n1-c1ccccn1 | 23 | 23 | [0.15133554 0.28203126 0.28306376 0.34765629] | [0.14305075 0.27500002 0.85112439 0.47304689] | 13C NMR | 101 MHz | CDCl3 | 163.2, 151.7, 151.4, 149.3, 148.1, 147.4, 140.0, 138.0, 136.3, 133.5, 129.4, 129.1, 128.4, 127.5, 124.6, 123.6, 121.9, 120.8, 108.5 | null | [(163.2, None, None), (151.7, None, None), (151.4, None, None), (149.3, None, None), (148.1, None, None), (147.4, None, None), (140.0, None, None), (138.0, None, None), (136.3, None, None), (133.5, None, None), (129.4, None, None), (129.1, None, None), (128.4, None, None), (127.5, None, None), (124.6, None, None), (123... | 19 | 19 | 19 |
10.1002_adsc.202100596 | O=c1cccc(-c2cccs2)n1-c1ccccn1 | 23 | 23 | [0.15354483 0.52265629 0.25020073 0.58750002] | [0.1502309 0.51640628 0.85057205 0.67968757] | 1H NMR | 400 MHz | CDCl3 | 8.52 (dd, J = 5.4, 1.9 Hz, 1H), 7.74 (td, J = 7.7, 1.9 Hz, 1H), 7.41 (dd, J = 9.3, 6.9 Hz, 1H), 7.32-7.24 (m, 2H), 7.19 (dd, J = 5.1, 1.2 Hz, 1H), 6.77 (dd, J = 5.1, 3.7 Hz, 1H), 6.72-6.61 (m, 2H), 6.42 (dd, J = 6.9, 1.2 Hz, 1H) | null | [('dd', ['5.4Hz', '1.9Hz'], '1H', 8.52, 8.52), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.74, 7.74), ('dd', ['9.3Hz', '6.9Hz'], '1H', 7.41, 7.41), ('m', [], '2H', 7.32, 7.24), ('dd', ['5.1Hz', '1.2Hz'], '1H', 7.19, 7.19), ('dd', ['5.1Hz', '3.7Hz'], '1H', 6.77, 6.77), ('m', [], '2H', 6.72, 6.61), ('dd', ['6.9Hz', '1.2Hz'], '1H'... | 10 | 10 | 10 |
10.1002_adsc.202100596 | O=c1cccc(-c2cccs2)n1-c1ccccn1 | 23 | 23 | [0.15354483 0.52265629 0.25020073 0.58750002] | [0.1502309 0.51640628 0.85057205 0.67968757] | 13C NMR | 101 MHz | CDCl3 | 163.3, 152.0, 149.5, 142.1, 139.8, 138.3, 135.8, 129.1, 127.9, 127.0, 124.5, 124.0, 120.6, 108.5 | null | [(163.3, None, None), (152.0, None, None), (149.5, None, None), (142.1, None, None), (139.8, None, None), (138.3, None, None), (135.8, None, None), (129.1, None, None), (127.9, None, None), (127.0, None, None), (124.5, None, None), (124.0, None, None), (120.6, None, None), (108.5, None, None)] | 14 | 14 | 14 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccco2)n1-c1ccccn1 | 23 | 23 | [0.15354483 0.72656257 0.25075305 0.79218754] | [0.14802163 0.72031256 0.85057205 0.88281257] | 1H NMR | 600 MHz | CDCl3 | 8.59 (dd, J = 4.9, 1.8 Hz, 1H), 7.86 (td, J = 7.7, 1.9 Hz, 1H), 7.51-7.36 (m, 3H), 7.25 (d, J = 1.7 Hz, 1H), 6.70 (dd, J = 7.2, 1.1 Hz, 1H), 6.60 (dd, J = 9.2, 1.1 Hz, 1H), 6.17 (dd, J = 3.6, 1.8 Hz, 1H), 5.27 (d, J = 3.5 Hz, 1H) | null | [('dd', ['4.9Hz', '1.8Hz'], '1H', 8.59, 8.59), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.86, 7.86), ('m', [], '3H', 7.51, 7.36), ('d', ['1.7Hz'], '1H', 7.25, 7.25), ('dd', ['7.2Hz', '1.1Hz'], '1H', 6.7, 6.7), ('dd', ['9.2Hz', '1.1Hz'], '1H', 6.6, 6.6), ('dd', ['3.6Hz', '1.8Hz'], '1H', 6.17, 6.17), ('d', ['3.5Hz'], '1H', 5.27,... | 10 | 10 | 10 |
10.1002_adsc.202100596 | O=c1cccc(-c2ccco2)n1-c1ccccn1 | 23 | 23 | [0.15354483 0.72656257 0.25075305 0.79218754] | [0.14802163 0.72031256 0.85057205 0.88281257] | 13C NMR | 151 MHz | CDCl3 | 163.1, 152.2, 149.7, 146.4, 143.4, 139.9, 138.5, 138.4, 124.4, 124.3, 120.2, 111.8, 111.7, 105.6 | null | [(163.1, None, None), (152.2, None, None), (149.7, None, None), (146.4, None, None), (143.4, None, None), (139.9, None, None), (138.5, None, None), (138.4, None, None), (124.4, None, None), (124.3, None, None), (120.2, None, None), (111.8, None, None), (111.7, None, None), (105.6, None, None)] | 14 | 14 | 14 |
10.1002_adsc.202100596 | Cc1c(-c2cccc(=O)n2-c2ccccn2)oc2ccccc12 | 24 | 24 | [0.15354483 0.11523438 0.27726439 0.18046876] | [0.14691699 0.10898438 0.85112439 0.27089845] | 1H NMR | 400 MHz | CDCl3 | 8.29 (ddd, J = 4.9, 1.9, 0.9 Hz, 1H), 7.77 (td, J = 7.7, 1.9 Hz, 1H), 7.56-7.39 (m, 3H), 7.23-7.13 (m, 3H), 7.09-6.97 (m, 1H), 6.75 (dd, J = 9.3, 1.2 Hz, 1H), 6.45 (dd, J = 6.8, 1.2 Hz, 1H), 2.32 (s, 3H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.9Hz'], '1H', 8.29, 8.29), ('td', ['7.7Hz', '1.9Hz'], '1H', 7.77, 7.77), ('m', [], '3H', 7.56, 7.39), ('m', [], '3H', 7.23, 7.13), ('m', [], '1H', 7.09, 6.97), ('dd', ['9.3Hz', '1.2Hz'], '1H', 6.75, 6.75), ('dd', ['6.8Hz', '1.2Hz'], '1H', 6.45, 6.45), ('s', [], '3H', 2.32, 2.32)] | 14 | 12 | 14 |
10.1002_adsc.202100596 | Cc1c(-c2cccc(=O)n2-c2ccccn2)oc2ccccc12 | 24 | 24 | [0.15354483 0.11523438 0.27726439 0.18046876] | [0.14691699 0.10898438 0.85112439 0.27089845] | 13C NMR | 101 MHz | CDCl3 | 163.0, 153.9, 151.8, 148.9, 144.4, 139.3, 137.8, 137.5, 128.9, 125.4, 124.1, 123.3, 122.7, 122.3, 119.9, 116.7, 110.7, 109.9, 9.2 | null | [(163.0, None, None), (153.9, None, None), (151.8, None, None), (148.9, None, None), (144.4, None, None), (139.3, None, None), (137.8, None, None), (137.5, None, None), (128.9, None, None), (125.4, None, None), (124.1, None, None), (123.3, None, None), (122.7, None, None), (122.3, None, None), (119.9, None, None), (116... | 19 | 19 | 19 |
10.1002_adsc.202100596 | CC(C)(C)C(=O)n1c(-c2cccc(=O)n2-c2ccccn2)cc2ccccc21 | 24 | 24 | [0.15133554 0.31328128 0.27698822 0.38789063] | [0.14526003 0.31289064 0.85057205 0.47304689] | 1H NMR | 400 MHz | CDCl3 | 8.55 (ddd, J = 4.9, 1.9, 0.9 Hz, 1H), 7.79-7.66 (m, 3H), 7.55-7.42 (m, 2H), 7.26-7.14 (m, 5H), 6.81 (dd, J = 8.0, 0.7 Hz, 1H), 1.25 (s, 9H) | null | [('ddd', ['4.9Hz', '1.9Hz', '0.9Hz'], '1H', 8.55, 8.55), ('m', [], '3H', 7.79, 7.66), ('m', [], '2H', 7.55, 7.42), ('m', [], '5H', 7.26, 7.14), ('dd', ['8.0Hz', '0.7Hz'], '1H', 6.81, 6.81), ('s', [], '9H', 1.25, 1.25)] | 21 | 13 | 21 |
10.1002_adsc.202100596 | CC(C)(C)C(=O)n1c(-c2cccc(=O)n2-c2ccccn2)cc2ccccc21 | 24 | 24 | [0.15133554 0.31328128 0.27698822 0.38789063] | [0.14526003 0.31289064 0.85057205 0.47304689] | 13C NMR | 101 MHz | CDCl3 | 176.3, 157.4, 152.4, 150.6, 149.1, 139.4, 139.3, 137.8, 137.6, 128.2, 123.9, 122.1, 121.7, 121.3, 121.3, 120.5, 114.1, 111.3, 107.5, 38.9, 27.0 | null | [(176.3, None, None), (157.4, None, None), (152.4, None, None), (150.6, None, None), (149.1, None, None), (139.4, None, None), (139.3, None, None), (137.8, None, None), (137.6, None, None), (128.2, None, None), (123.9, None, None), (122.1, None, None), (121.7, None, None), (121.3, None, None), (121.3, None, None), (120... | 23 | 21 | 21 |
10.1039_d1cc01751a | CC(C)(C)c1ccc(C(N=[N+]=[N-])CCCl)cc1 | 3 | 3 | [0.16569586 0.35000001 0.333601 0.40625004] | [0.36038849 0.34375004 0.84836274 0.41328126] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.36 (m, 2H), 7.28-7.22 (m, 2H), 4.73 (dd, J = 8.6, 5.8 Hz, 1H), 3.65 (ddd, J = 11.1, 7.9, 5.4 Hz, 1H), 3.49 (dt, J = 11.3, 5.9 Hz, 1H), 2.29-2.18 (m, 1H), 2.14-1.99 (m, 1H), 1.33 (s, 9H) | null | [('m', [], '2H', 7.45, 7.36), ('m', [], '2H', 7.28, 7.22), ('dd', ['8.6Hz', '5.8Hz'], '1H', 4.73, 4.73), ('ddd', ['11.1Hz', '7.9Hz', '5.4Hz'], '1H', 3.65, 3.65), ('dt', ['11.3Hz', '5.9Hz'], '1H', 3.49, 3.49), ('m', [], '1H', 2.29, 2.18), ('m', [], '1H', 2.14, 1.99), ('s', [], '9H', 1.33, 1.33)] | 18 | 6 | 18 |
10.1039_d1cc01751a | CC(C)(C)c1ccc(C(N=[N+]=[N-])CCCl)cc1 | 3 | 3 | [0.16569586 0.35000001 0.333601 0.40625004] | [0.36038849 0.34375004 0.84836274 0.41328126] | 13C NMR | 101 MHz | CDCl3 | 151.7, 135.6, 126.7, 126.0, 62.9, 41.6, 39.0, 34.8, 31.4 | null | [(151.7, None, None), (135.6, None, None), (126.7, None, None), (126.0, None, None), (62.9, None, None), (41.6, None, None), (39.0, None, None), (34.8, None, None), (31.4, None, None)] | 13 | 9 | 9 |
10.1039_d1cc01751a | N(C(CCCl)c1ccc(F)cc1)=[N+]=[N-] | 3 | 3 | [0.16707666 0.5886719 0.32255458 0.64414068] | [0.35900769 0.56640629 0.84946742 0.66328129] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.29 (m, 2H), 7.14-7.06 (m, 2H), 4.76 (dd, J = 8.7, 5.8 Hz, 1H), 3.66 (ddd, J = 11.2, 8.0, 5.1 Hz, 1H), 3.47 (ddd, J = 11.4, 6.3, 5.4 Hz, 1H), 2.28-2.16 (m, 1H), 2.11-2.00 (m, 1H) | null | [('m', [], '2H', 7.35, 7.29), ('m', [], '2H', 7.14, 7.06), ('dd', ['8.7Hz', '5.8Hz'], '1H', 4.76, 4.76), ('ddd', ['11.2Hz', '8.0Hz', '5.1Hz'], '1H', 3.66, 3.66), ('ddd', ['11.4Hz', '6.3Hz', '5.4Hz'], '1H', 3.47, 3.47), ('m', [], '1H', 2.28, 2.16), ('m', [], '1H', 2.11, 2.0)] | 9 | 5 | 9 |
10.1039_d1cc01751a | N(C(CCCl)c1ccc(F)cc1)=[N+]=[N-] | 3 | 3 | [0.16707666 0.5886719 0.32255458 0.64414068] | [0.35900769 0.56640629 0.84946742 0.66328129] | 19F NMR | 376 MHz | CDCl3 | -113.0 | null | [(-113.0, None, None)] | 1 | 1 | 1 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(Cl)cc1)CCCl | 4 | 4 | [0.16569586 0.10195313 0.32697315 0.1578125 ] | [0.35376064 0.09399415 0.84836274 0.16347658] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.35 (m, 2H), 7.32-7.23 (m, 2H), 4.76 (dd, J = 8.7, 5.8 Hz, 1H), 3.66 (ddd, J = 11.2, 8.1, 5.1 Hz, 1H), 3.47 (ddd, J = 11.3, 6.2, 5.3 Hz, 1H), 2.28-2.14 (m, 1H), 2.12-1.98 (m, 1H) | null | [('m', [], '2H', 7.41, 7.35), ('m', [], '2H', 7.32, 7.23), ('dd', ['8.7Hz', '5.8Hz'], '1H', 4.76, 4.76), ('ddd', ['11.2Hz', '8.1Hz', '5.1Hz'], '1H', 3.66, 3.66), ('ddd', ['11.3Hz', '6.2Hz', '5.3Hz'], '1H', 3.47, 3.47), ('m', [], '1H', 2.28, 2.14), ('m', [], '1H', 2.12, 1.98)] | 9 | 5 | 9 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(Cl)cc1)CCCl | 4 | 4 | [0.16569586 0.10195313 0.32697315 0.1578125 ] | [0.35376064 0.09399415 0.84836274 0.16347658] | 13C NMR | 101 MHz | CDCl3 | 137.3, 134.6, 129.4, 128.4, 62.5, 41.3, 39.0 | null | [(137.3, None, None), (134.6, None, None), (129.4, None, None), (128.4, None, None), (62.5, None, None), (41.3, None, None), (39.0, None, None)] | 9 | 7 | 7 |
10.1039_d1cc01751a | N(=[N+]=[N-])C(CCCl)c1ccc(Br)cc1 | 4 | 4 | [0.16017266 0.31914065 0.32200227 0.3777344 ] | [0.35237984 0.31582033 0.84836274 0.38535158] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.50 (m, 2H), 7.25-7.18 (m, 2H), 4.75 (dd, J = 8.7, 5.7 Hz, 1H), 3.66 (ddd, J = 11.1, 8.1, 5.0 Hz, 1H), 3.47 (dt, J = 11.3, 5.8 Hz, 1H), 2.27-2.14 (m, 1H), 2.05 (ddt, J = 14.0, 8.1, 5.6 Hz, 1H) | null | [('m', [], '2H', 7.58, 7.5), ('m', [], '2H', 7.25, 7.18), ('dd', ['8.7Hz', '5.7Hz'], '1H', 4.75, 4.75), ('ddd', ['11.1Hz', '8.1Hz', '5.0Hz'], '1H', 3.66, 3.66), ('dt', ['11.3Hz', '5.8Hz'], '1H', 3.47, 3.47), ('m', [], '1H', 2.27, 2.14), ('ddt', ['14.0Hz', '8.1Hz', '5.6Hz'], '1H', 2.05, 2.05)] | 9 | 5 | 9 |
10.1039_d1cc01751a | N(=[N+]=[N-])C(CCCl)c1ccc(Br)cc1 | 4 | 4 | [0.16017266 0.31914065 0.32200227 0.3777344 ] | [0.35237984 0.31582033 0.84836274 0.38535158] | 13C NMR | 101 MHz | CDCl3 | 137.8, 132.3, 128.7, 122.7, 62.5, 41.3, 39.0 | null | [(137.8, None, None), (132.3, None, None), (128.7, None, None), (122.7, None, None), (62.5, None, None), (41.3, None, None), (39.0, None, None)] | 9 | 7 | 7 |
10.1039_d1cc01751a | N(C(CCCl)c1ccc(I)cc1)=[N+]=[N-] | 4 | 4 | [0.1695621 0.54414067 0.32034532 0.6011719 ] | [0.14802163 0.53828129 0.85278131 0.71953128] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.71 (m, 2H), 7.13-7.02 (m, 2H), 4.73 (dd, J = 8.7, 5.7 Hz, 1H), 3.66 (ddd, J = 11.2, 8.1, 5.1 Hz, 1H), 3.47 (ddd, J = 11.3, 6.2, 5.4 Hz, 1H), 2.26-2.13 (m, 1H), 2.04 (ddt, J = 14.0, 8.1, 5.6 Hz, 1H) | null | [('m', [], '2H', 7.79, 7.71), ('m', [], '2H', 7.13, 7.02), ('dd', ['8.7Hz', '5.7Hz'], '1H', 4.73, 4.73), ('ddd', ['11.2Hz', '8.1Hz', '5.1Hz'], '1H', 3.66, 3.66), ('ddd', ['11.3Hz', '6.2Hz', '5.4Hz'], '1H', 3.47, 3.47), ('m', [], '1H', 2.26, 2.13), ('ddt', ['14.0Hz', '8.1Hz', '5.6Hz'], '1H', 2.04, 2.04)] | 9 | 5 | 9 |
10.1039_d1cc01751a | N(C(CCCl)c1ccc(I)cc1)=[N+]=[N-] | 4 | 4 | [0.1695621 0.54414067 0.32034532 0.6011719 ] | [0.14802163 0.53828129 0.85278131 0.71953128] | 13C NMR | 101 MHz | CDCl3 | 138.4, 138.3, 128.9, 94.4, 62.6, 41.3, 39.0 | null | [(138.4, None, None), (138.3, None, None), (128.9, None, None), (94.4, None, None), (62.6, None, None), (41.3, None, None), (39.0, None, None)] | 9 | 7 | 7 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(Oc2ccccc2)cc1)CCCl | 5 | 5 | [0.15989649 0.18300783 0.3322202 0.23964845] | [0.14802163 0.17656251 0.84836274 0.38593751] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.34 (m, 2H), 7.33-7.27 (m, 2H), 7.15 (t, J = 7.4 Hz, 1H), 7.10-7.00 (m, 4H), 4.76 (dd, J = 8.6, 5.8 Hz, 1H), 3.68 (ddd, J = 11.1, 7.9, 5.2 Hz, 1H), 3.51 (dt, J = 11.4, 5.9 Hz, 1H), 2.25 (ddt, J = 14.4, 8.6, 5.8 Hz, 1H), 2.10 (ddt, J = 13.9, 7.9, 5.7 Hz, 1H) | null | [('m', [], '2H', 7.41, 7.34), ('m', [], '2H', 7.33, 7.27), ('t', ['7.4Hz'], '1H', 7.15, 7.15), ('m', [], '4H', 7.1, 7.0), ('dd', ['8.6Hz', '5.8Hz'], '1H', 4.76, 4.76), ('ddd', ['11.1Hz', '7.9Hz', '5.2Hz'], '1H', 3.68, 3.68), ('dt', ['11.4Hz', '5.9Hz'], '1H', 3.51, 3.51), ('ddt', ['14.4Hz', '8.6Hz', '5.8Hz'], '1H', 2.25... | 14 | 8 | 14 |
10.1039_d1cc01751a | [N-]=[N+]=NC(c1ccc(Oc2ccccc2)cc1)CCCl | 5 | 5 | [0.15989649 0.18300783 0.3322202 0.23964845] | [0.14802163 0.17656251 0.84836274 0.38593751] | 13C NMR | 101 MHz | CDCl3 | 157.8, 156.7, 133.2, 130.0, 128.5, 123.9, 119.4, 119.0, 62.7, 41.5, 39.0 | null | [(157.8, None, None), (156.7, None, None), (133.2, None, None), (130.0, None, None), (128.5, None, None), (123.9, None, None), (119.4, None, None), (119.0, None, None), (62.7, None, None), (41.5, None, None), (39.0, None, None)] | 15 | 11 | 11 |
10.1039_d1cc01751a | CSc1ccc(C(N=[N+]=[N-])CCCl)cc1 | 5 | 5 | [0.15409714 0.43281251 0.33470563 0.49062501] | [0.36149311 0.42734377 0.84946742 0.49609379] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.19 (m, 4H), 4.72 (dd, J = 8.6, 5.9 Hz, 1H), 3.64 (ddd, J = 11.1, 7.9, 5.2 Hz, 1H), 3.47 (dt, J = 11.4, 5.9 Hz, 1H), 2.49 (s, 3H), 2.29-2.15 (m, 1H), 2.06 (ddt, J = 14.0, 7.9, 5.7 Hz, 1H) | null | [('m', [], '4H', 7.31, 7.19), ('dd', ['8.6Hz', '5.9Hz'], '1H', 4.72, 4.72), ('ddd', ['11.1Hz', '7.9Hz', '5.2Hz'], '1H', 3.64, 3.64), ('dt', ['11.4Hz', '5.9Hz'], '1H', 3.47, 3.47), ('s', [], '3H', 2.49, 2.49), ('m', [], '1H', 2.29, 2.15), ('ddt', ['14.0Hz', '7.9Hz', '5.7Hz'], '1H', 2.06, 2.06)] | 12 | 6 | 12 |
10.1039_d1cc01751a | CSc1ccc(C(N=[N+]=[N-])CCCl)cc1 | 5 | 5 | [0.15409714 0.43281251 0.33470563 0.49062501] | [0.36149311 0.42734377 0.84946742 0.49609379] | 13C NMR | 101 MHz | CDCl3 | 139.4, 135.2, 127.5, 126.9, 62.8, 41.4, 38.9, 15.7 | null | [(139.4, None, None), (135.2, None, None), (127.5, None, None), (126.9, None, None), (62.8, None, None), (41.4, None, None), (38.9, None, None), (15.7, None, None)] | 10 | 8 | 8 |
10.1039_d1cc01751a | [C-]#[N+]c1ccc(C(N=[N+]=[N-])CCCl)cc1 | 6 | 6 | [0.16017266 0.12519532 0.32697315 0.18144532] | [0.35348449 0.12148438 0.84725811 0.19121095] | 1H NMR | 400 MHz | CDCl3 | 7.71 (d, J = 8.2 Hz, 2H), 7.47 (d, J = 8.2 Hz, 2H), 4.85 (dd, J = 9.0, 5.4 Hz, 1H), 3.69 (ddd, J = 11.3, 8.4, 4.8 Hz, 1H), 3.49 (dt, J = 11.2, 5.5 Hz, 1H), 2.20 (ddt, J = 14.3, 9.0, 5.3 Hz, 1H), 2.06 (ddt, J = 14.0, 8.6, 5.3 Hz, 1H) | null | [('d', ['8.2Hz'], '2H', 7.71, 7.71), ('d', ['8.2Hz'], '2H', 7.47, 7.47), ('dd', ['9.0Hz', '5.4Hz'], '1H', 4.85, 4.85), ('ddd', ['11.3Hz', '8.4Hz', '4.8Hz'], '1H', 3.69, 3.69), ('dt', ['11.2Hz', '5.5Hz'], '1H', 3.49, 3.49), ('ddt', ['14.3Hz', '9.0Hz', '5.3Hz'], '1H', 2.2, 2.2), ('ddt', ['14.0Hz', '8.6Hz', '5.3Hz'], '1H'... | 9 | 5 | 9 |
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