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.202300625 | O=[N+]([O-])c1ccccc1-c1[nH]cc(F)c1-c1ccccc1 | 7 | 7 | [0.15078323 0.48125003 0.27008423 0.55937503] | [0.14691699 0.59453128 0.85278131 0.82890628] | 13C NMR | 101 MHz | CDCl3 | 150.4 (d, J = 242.3 Hz), 150.0, 133.7, 132.7, 131.6 (d, J = 2.8 Hz), 129.1 (d, J = 1.8 Hz), 128.9, 128.6, 127.2 (d, J = 1.8 Hz), 126.6, 124.6, 120.5 (d, J = 4.8 Hz), 113.1 (d, J = 12.3 Hz), 103.2 (d, J = 27.9 Hz) | null | [(150.4, 'd', 242.3), (150.0, None, None), (133.7, None, None), (132.7, None, None), (131.6, 'd', 2.8), (129.1, 'd', 1.8), (128.9, None, None), (128.6, None, None), (127.2, 'd', 1.8), (126.6, None, None), (124.6, None, None), (120.5, 'd', 4.8), (113.1, 'd', 12.3), (103.2, 'd', 27.9)] | 16 | 14 | 14 |
10.1002_adsc.202300625 | [N+](c1cc(OC)ccc1-c1c(-c2ccccc2)c(F)c[nH]1)(=O)[O-] | 8 | 8 | [0.1516117 0.09272462 0.32227844 0.17011719] | [0.14802163 0.2046875 0.84836274 0.43984376] | 1H NMR | 400 MHz | CDCl3 | 7.94 (s, 1H), 7.34 (d, J = 2.7 Hz, 1H), 7.26-7.11 (m, 6H), 7.01 (dd, J = 8.6, 2.7 Hz, 1H), 6.69 (t, J = 3.1 Hz, 1H), 3.87 (s, 3H) | null | [('s', [], '1H', 7.94, 7.94), ('d', ['2.7Hz'], '1H', 7.34, 7.34), ('m', [], '6H', 7.26, 7.11), ('dd', ['8.6Hz', '2.7Hz'], '1H', 7.01, 7.01), ('t', ['3.1Hz'], '1H', 6.69, 6.69), ('s', [], '3H', 3.87, 3.87)] | 13 | 9 | 13 |
10.1002_adsc.202300625 | [N+](c1cc(OC)ccc1-c1c(-c2ccccc2)c(F)c[nH]1)(=O)[O-] | 8 | 8 | [0.1516117 0.09272462 0.32227844 0.17011719] | [0.14802163 0.2046875 0.84836274 0.43984376] | 19F NMR | 376 MHz | CDCl3 | -168.42 | null | [(-168.42, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | [N+](c1cc(OC)ccc1-c1c(-c2ccccc2)c(F)c[nH]1)(=O)[O-] | 8 | 8 | [0.1516117 0.09272462 0.32227844 0.17011719] | [0.14802163 0.2046875 0.84836274 0.43984376] | 13C NMR | 101 MHz | CDCl3 | 159.7, 150.6, 150.4 (d, J = 242.0 Hz), 134.8, 131.9 (d, J = 2.7 Hz), 129.0 (d, J = 1.9 Hz), 128.5, 126.5, 120.5 (d, J = 5.1 Hz), 119.4 (d, J = 1.6 Hz), 119.1, 112.6 (d, J = 11.9 Hz), 109.5, 102.6 (d, J = 27.9 Hz), 56.1 | null | [(159.7, None, None), (150.6, None, None), (150.4, 'd', 242.0), (134.8, None, None), (131.9, 'd', 2.7), (129.0, 'd', 1.9), (128.5, None, None), (126.5, None, None), (120.5, 'd', 5.1), (119.4, 'd', 1.6), (119.1, None, None), (112.6, 'd', 11.9), (109.5, None, None), (102.6, 'd', 27.9), (56.1, None, None)] | 17 | 15 | 15 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccc(F)cc2F)cc1 | 8 | 8 | [0.15188787 0.48164067 0.29604326 0.55664066] | [0.14802163 0.59453128 0.84836274 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 8.04 (s, 1H), 7.33 (d, J = 4.8 Hz, 4H), 7.31-7.21 (m, 1H), 7.15 (td, J = 8.7, 6.4 Hz, 1H), 6.88 (ddd, J = 11.3, 8.7, 2.6 Hz, 1H), 6.79-6.67 (m, 2H) | null | [('s', [], '1H', 8.04, 8.04), ('d', ['4.8Hz'], '4H', 7.33, 7.33), ('m', [], '1H', 7.31, 7.21), ('td', ['8.7Hz', '6.4Hz'], '1H', 7.15, 7.15), ('ddd', ['11.3Hz', '8.7Hz', '2.6Hz'], '1H', 6.88, 6.88), ('m', [], '2H', 6.79, 6.67)] | 10 | 8 | 10 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccc(F)cc2F)cc1 | 8 | 8 | [0.15188787 0.48164067 0.29604326 0.55664066] | [0.14802163 0.59453128 0.84836274 0.85859379] | 19F NMR | 376 MHz | CDCl3 | -110.44 (m, J = 7.7 Hz),-112.82--113.08 (m),-169.01 | null | [(-110.44, 'm', 7.7), (-169.01, None, None), ([-112.82, -113.08], 'm', None)] | 3 | 3 | 3 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccco2)cc1 | 9 | 9 | [0.15078323 0.09726563 0.26207561 0.1794922 ] | [0.14691699 0.20507814 0.84946742 0.4402344 ] | 1H NMR | 400 MHz | CDCl3 | 8.12 (s, 1H), 7.54-7.47 (d, J = 7.7 Hz， 2H), 7.42 (t, J = 7.5 Hz, 2H), 7.37-7.29 (m, 2H), 6.65 (t, J = 3.2 Hz, 1H), 6.33 (dd, J = 3.4, 1.8 Hz, 1H), 6.19 (d, J = 3.4 Hz, 1H) | null | [('s', [], '1H', 8.12, 8.12), ('d', ['7.7Hz'], '2H', 7.54, 7.47), ('t', ['7.5Hz'], '2H', 7.42, 7.42), ('m', [], '2H', 7.37, 7.29), ('t', ['3.2Hz'], '1H', 6.65, 6.65), ('dd', ['3.4Hz', '1.8Hz'], '1H', 6.33, 6.33), ('d', ['3.4Hz'], '1H', 6.19, 6.19)] | 10 | 8 | 10 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccco2)cc1 | 9 | 9 | [0.15078323 0.09726563 0.26207561 0.1794922 ] | [0.14691699 0.20507814 0.84946742 0.4402344 ] | 19F NMR | 376 MHz | CDCl3 | -169.04 | null | [(-169.04, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | c1ccc(-c2c(F)c[nH]c2-c2ccco2)cc1 | 9 | 9 | [0.15078323 0.09726563 0.26207561 0.1794922 ] | [0.14691699 0.20507814 0.84946742 0.4402344 ] | 13C NMR | 101 MHz | CDCl3 | 150.9 (d, J = 241.0 Hz), 147.1 (d, J = 2.9 Hz), 140.9, 132.0 (d, J = 2.3 Hz), 129.9 (d, J = 1.5 Hz), 128.6, 127.2, 117.9 (d, J = 4.8 Hz), 111.6, 110.3 (d, J = 13.9 Hz), 104.5, 101.6 (d, J = 28.1 Hz) | null | [(150.9, 'd', 241.0), (147.1, 'd', 2.9), (140.9, None, None), (132.0, 'd', 2.3), (129.9, 'd', 1.5), (128.6, None, None), (127.2, None, None), (117.9, 'd', 4.8), (111.6, None, None), (110.3, 'd', 13.9), (104.5, None, None), (101.6, 'd', 28.1)] | 14 | 12 | 12 |
10.1002_adsc.202300625 | Cc1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 9 | 9 | [0.1516117 0.48046879 0.273122 0.58046876] | [0.14802163 0.61250004 0.85057205 0.82109378] | 1H NMR | 400 MHz | CDCl3 | 7.69 (s, 1H), 7.34-7.28 (m, 5H), 7.27-7.24 (m, 2H), 7.15 (d, J = 7.7 Hz, 2H), 6.66 (t, J = 3.2 Hz, 1H), 2.38 (s, 3H) | null | [('s', [], '1H', 7.69, 7.69), ('m', [], '5H', 7.34, 7.28), ('m', [], '2H', 7.27, 7.24), ('d', ['7.7Hz'], '2H', 7.15, 7.15), ('t', ['3.2Hz'], '1H', 6.66, 6.66), ('s', [], '3H', 2.38, 2.38)] | 14 | 8 | 14 |
10.1002_adsc.202300625 | Cc1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 9 | 9 | [0.1516117 0.48046879 0.273122 0.58046876] | [0.14802163 0.61250004 0.85057205 0.82109378] | 19F NMR | 376 MHz | CDCl3 | -167.97 | null | [(-167.97, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | Cc1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 9 | 9 | [0.1516117 0.48046879 0.273122 0.58046876] | [0.14802163 0.61250004 0.85057205 0.82109378] | 13C NMR | 101 MHz | CDCl3 | 151.2 (d, J = 241.5 Hz), 136.1, 133.2 (d, J = 1.3 Hz), 129.6 (d, J = 1.0 Hz), 129.4 (d, J = 2.1 Hz), 129.3, 128.9, 127.3, 127.2, 126.2 (d, J = 3.9 Hz), 110.5 (d, J = 12.4 Hz), 101.6 (d, J = 28.0 Hz), 21.4 | null | [(151.2, 'd', 241.5), (136.1, None, None), (133.2, 'd', 1.3), (129.6, 'd', 1.0), (129.4, 'd', 2.1), (129.3, None, None), (128.9, None, None), (127.3, None, None), (127.2, None, None), (126.2, 'd', 3.9), (110.5, 'd', 12.4), (101.6, 'd', 28.0), (21.4, None, None)] | 17 | 13 | 13 |
10.1002_adsc.202300625 | c1(-c2c(-c3ccc(OC)cc3)c(F)c[nH]2)ccccc1 | 10 | 10 | [0.15133554 0.09121094 0.28389222 0.18964844] | [0.14802163 0.22304689 0.84946742 0.43203126] | 1H NMR | 400 MHz | CDCl3 | 7.72 (s, 1H), 7.29 (d, J = 4.3 Hz, 5H), 7.27-7.21 (m, 2H), 6.92-6.81 (m, 2H), 6.66 (t, J = 3.2 Hz, 1H), 3.82 (s, 3H) | null | [('s', [], '1H', 7.72, 7.72), ('d', ['4.3Hz'], '5H', 7.29, 7.29), ('m', [], '2H', 7.27, 7.21), ('m', [], '2H', 6.92, 6.81), ('t', ['3.2Hz'], '1H', 6.66, 6.66), ('s', [], '3H', 3.82, 3.82)] | 14 | 8 | 14 |
10.1002_adsc.202300625 | c1(-c2c(-c3ccc(OC)cc3)c(F)c[nH]2)ccccc1 | 10 | 10 | [0.15133554 0.09121094 0.28389222 0.18964844] | [0.14802163 0.22304689 0.84946742 0.43203126] | 19F NMR | 376 MHz | CDCl3 | -168.27 | null | [(-168.27, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | c1(-c2c(-c3ccc(OC)cc3)c(F)c[nH]2)ccccc1 | 10 | 10 | [0.15133554 0.09121094 0.28389222 0.18964844] | [0.14802163 0.22304689 0.84946742 0.43203126] | 13C NMR | 101 MHz | CDCl3 | 158.4, 151.2 (d, J = 241.2 Hz), 133.2 (d, J = 1.4 Hz), 130.8 (d, J = 1.1 Hz), 128.9, 127.2, 127.1, 126.0 (d, J = 3.7 Hz), 124.8 (d, J = 2.3 Hz), 114.1, 110.2 (d, J = 12.7 Hz), 101.6 (d, J = 28.2 Hz), 55.4 | null | [(158.4, None, None), (151.2, 'd', 241.2), (133.2, 'd', 1.4), (130.8, 'd', 1.1), (128.9, None, None), (127.2, None, None), (127.1, None, None), (126.0, 'd', 3.7), (124.8, 'd', 2.3), (114.1, None, None), (110.2, 'd', 12.7), (101.6, 'd', 28.2), (55.4, None, None)] | 17 | 13 | 13 |
10.1002_adsc.202300625 | c1ccc(-c2[nH]cc(F)c2-c2ccc(Br)cc2)cc1 | 10 | 10 | [0.15133554 0.47109376 0.27091271 0.57109378] | [0.1474693 0.60312502 0.85001971 0.81093751] | 1H NMR | 400 MHz | CDCl3 | 7.76 (s, 1H), 7.47-7.38 (m, 2H), 7.35-7.25 (m, 5H), 7.25-7.18 (m, 2H), 6.67 (t, J = 3.2 Hz, 1H) | null | [('s', [], '1H', 7.76, 7.76), ('m', [], '2H', 7.47, 7.38), ('m', [], '5H', 7.35, 7.25), ('m', [], '2H', 7.25, 7.18), ('t', ['3.2Hz'], '1H', 6.67, 6.67)] | 11 | 7 | 11 |
10.1002_adsc.202300625 | c1ccc(-c2[nH]cc(F)c2-c2ccc(Br)cc2)cc1 | 10 | 10 | [0.15133554 0.47109376 0.27091271 0.57109378] | [0.1474693 0.60312502 0.85001971 0.81093751] | 19F NMR | 376 MHz | CDCl3 | -167.85 | null | [(-167.85, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | c1ccc(-c2[nH]cc(F)c2-c2ccc(Br)cc2)cc1 | 10 | 10 | [0.15133554 0.47109376 0.27091271 0.57109378] | [0.1474693 0.60312502 0.85001971 0.81093751] | 13C NMR | 101 MHz | CDCl3 | 151.0 (d, J = 242.3 Hz), 132.8 (d, J = 1.7 Hz), 131.7, 131.5 (d, J = 2.5 Hz), 131.2 (d, J = 1.8 Hz), 129.1, 127.7, 127.5, 126.6 (d, J = 3.7 Hz), 120.4, 109.4 (d, J = 12.1 Hz), 101.9 (d, J = 27.9 Hz) | null | [(151.0, 'd', 242.3), (132.8, 'd', 1.7), (131.7, None, None), (131.5, 'd', 2.5), (131.2, 'd', 1.8), (129.1, None, None), (127.7, None, None), (127.5, None, None), (126.6, 'd', 3.7), (120.4, None, None), (109.4, 'd', 12.1), (101.9, 'd', 27.9)] | 16 | 12 | 12 |
10.1002_adsc.202300625 | [C-]#[N+]c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 11 | 11 | [0.1516117 0.09257813 0.27395048 0.19160157] | [0.14802163 0.22343751 0.84946742 0.43203126] | 1H NMR | 400 MHz | CDCl3 | 7.89 (s, 1H), 7.55 (d, J = 8.1 Hz, 2H), 7.43 (d, J = 8.1 Hz, 2H), 7.37-7.26 (m, 5H), 6.70 (t, J = 3.1 Hz, 1H) | null | [('s', [], '1H', 7.89, 7.89), ('d', ['8.1Hz'], '2H', 7.55, 7.55), ('d', ['8.1Hz'], '2H', 7.43, 7.43), ('m', [], '5H', 7.37, 7.26), ('t', ['3.1Hz'], '1H', 6.7, 6.7)] | 11 | 7 | 11 |
10.1002_adsc.202300625 | [C-]#[N+]c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 11 | 11 | [0.1516117 0.09257813 0.27395048 0.19160157] | [0.14802163 0.22343751 0.84946742 0.43203126] | 19F NMR | 376 MHz | CDCl3 | -167.17 | null | [(-167.17, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | [C-]#[N+]c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 11 | 11 | [0.1516117 0.09257813 0.27395048 0.19160157] | [0.14802163 0.22343751 0.84946742 0.43203126] | 13C NMR | 101 MHz | CDCl3 | 150.9 (d, J = 243.9 Hz), 137.7 (d, J = 2.9 Hz), 132.4 (d, J = 1.4 Hz), 132.3, 129.8 (d, J = 2.3 Hz), 129.2, 128.2, 127.8, 127.7 (d, J = 3.5 Hz), 119.4, 109.6, 108.8 (d, J = 11.3 Hz), 102.3 (d, J = 27.9 Hz) | null | [(150.9, 'd', 243.9), (137.7, 'd', 2.9), (132.4, 'd', 1.4), (132.3, None, None), (129.8, 'd', 2.3), (129.2, None, None), (128.2, None, None), (127.8, None, None), (127.7, 'd', 3.5), (119.4, None, None), (109.6, None, None), (108.8, 'd', 11.3), (102.3, 'd', 27.9)] | 17 | 13 | 13 |
10.1002_adsc.202300625 | FC(F)(F)c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 11 | 11 | [0.1516117 0.47109376 0.27477897 0.57109378] | [0.14691699 0.6039063 0.84836274 0.83984382] | 1H NMR | 400 MHz | CDCl3 | 7.81 (s, 1H), 7.55 (d, J = 8.2 Hz, 2H), 7.46 (d, J = 8.1 Hz, 2H), 7.39-7.25 (m, 5H), 6.70 (t, J = 3.1 Hz, 1H) | null | [('s', [], '1H', 7.81, 7.81), ('d', ['8.2Hz'], '2H', 7.55, 7.55), ('d', ['8.1Hz'], '2H', 7.46, 7.46), ('m', [], '5H', 7.39, 7.25), ('t', ['3.1Hz'], '1H', 6.7, 6.7)] | 11 | 7 | 11 |
10.1002_adsc.202300625 | FC(F)(F)c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 11 | 11 | [0.1516117 0.47109376 0.27477897 0.57109378] | [0.14691699 0.6039063 0.84836274 0.83984382] | 19F NMR | 376 MHz | CDCl3 | -62.34,-167.60 | null | [(-62.34, None, None), (-167.6, None, None)] | 4 | 2 | 2 |
10.1002_adsc.202300625 | FC(F)(F)c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 11 | 11 | [0.1516117 0.47109376 0.27477897 0.57109378] | [0.14691699 0.6039063 0.84836274 0.83984382] | 13C NMR | 101 MHz | CDCl3 | 151.0 (d, J = 243.0 Hz), 136.4 (d, J = 2.2 Hz), 132.6 (d, J = 1.7 Hz), 129.6 (d, J = 1.9 Hz), 129.2, 128.3 (q, J = 32.3 Hz), 127.9, 127.7, 127.2 (d, J = 3.7 Hz), 125.4 (q, J = 3.8 Hz), 124.6 (q, J = 271.7 Hz), 109.2 (d, J = 11.9 Hz), 102.1 (d, J = 27.9 Hz) | null | [(151.0, 'd', 243.0), (136.4, 'd', 2.2), (132.6, 'd', 1.7), (129.6, 'd', 1.9), (129.2, None, None), (128.3, 'q', 32.3), (127.9, None, None), (127.7, None, None), (127.2, 'd', 3.7), (125.4, 'q', 3.8), (124.6, 'q', 271.7), (109.2, 'd', 11.9), (102.1, 'd', 27.9)] | 17 | 13 | 13 |
10.1002_adsc.202300625 | CC(C)(C)c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 12 | 12 | [0.1516117 0.09179688 0.27284583 0.19492188] | [0.14802163 0.22304689 0.84891508 0.43085938] | 1H NMR | 400 MHz | CDCl3 | 7.69 (s, 1H), 7.37-7.21 (m, 9H), 6.66 (t, J = 3.2 Hz, 1H), 1.34 (s, 9H) | null | [('s', [], '1H', 7.69, 7.69), ('m', [], '9H', 7.37, 7.21), ('t', ['3.2Hz'], '1H', 6.66, 6.66), ('s', [], '9H', 1.34, 1.34)] | 20 | 8 | 20 |
10.1002_adsc.202300625 | CC(C)(C)c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 12 | 12 | [0.1516117 0.09179688 0.27284583 0.19492188] | [0.14802163 0.22304689 0.84891508 0.43085938] | 19F NMR | 376 MHz | CDCl3 | -167.71 | null | [(-167.71, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | CC(C)(C)c1ccc(-c2c(F)c[nH]c2-c2ccccc2)cc1 | 12 | 12 | [0.1516117 0.09179688 0.27284583 0.19492188] | [0.14802163 0.22304689 0.84891508 0.43085938] | 13C NMR | 101 MHz | CDCl3 | 151.3 (d, J = 241.8 Hz), 149.3, 133.3 (d, J = 1.5 Hz), 129.4 (d, J = 2.5 Hz), 129.2 (d, J = 1.6 Hz), 128.9, 127.4, 127.3, 126.3 (d, J = 4.1 Hz), 125.4, 110.4 (d, J = 12.2 Hz), 101.6 (d, J = 28.2 Hz), 34.7, 31.6 | null | [(151.3, 'd', 241.8), (149.3, None, None), (133.3, 'd', 1.5), (129.4, 'd', 2.5), (129.2, 'd', 1.6), (128.9, None, None), (127.4, None, None), (127.3, None, None), (126.3, 'd', 4.1), (125.4, None, None), (110.4, 'd', 12.2), (101.6, 'd', 28.2), (34.7, None, None), (31.6, None, None)] | 20 | 14 | 14 |
10.1002_adsc.202300625 | c1ccc(-c2[nH]cc(F)c2-c2cccc(Br)c2)cc1 | 13 | 13 | [0.15105939 0.0888672 0.24937225 0.19335939] | [0.1474693 0.22343751 0.84891508 0.43203126] | 1H NMR | 400 MHz | CDCl3 | 7.77 (s, 1H), 7.54 (q, J = 1.6 Hz, 1H), 7.41-7.21 (m, 7H), 7.15 (t, J = 7.8 Hz, 1H), 6.67 (t, J = 3.1 Hz, 1H) | null | [('s', [], '1H', 7.77, 7.77), ('q', ['1.6Hz'], '1H', 7.54, 7.54), ('m', [], '7H', 7.41, 7.21), ('t', ['7.8Hz'], '1H', 7.15, 7.15), ('t', ['3.1Hz'], '1H', 6.67, 6.67)] | 11 | 9 | 11 |
10.1002_adsc.202300625 | c1ccc(-c2[nH]cc(F)c2-c2cccc(Br)c2)cc1 | 13 | 13 | [0.15105939 0.0888672 0.24937225 0.19335939] | [0.1474693 0.22343751 0.84891508 0.43203126] | 19F NMR | 376 MHz | CDCl3 | -167.66 | null | [(-167.66, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | c1ccc(-c2[nH]cc(F)c2-c2cccc(Br)c2)cc1 | 13 | 13 | [0.15105939 0.0888672 0.24937225 0.19335939] | [0.1474693 0.22343751 0.84891508 0.43203126] | 13C NMR | 101 MHz | CDCl3 | 150.9 (d, J = 242.6 Hz), 134.7 (d, J = 2.5 Hz), 132.6 (d, J = 1.7 Hz), 132.4 (d, J = 2.0 Hz), 130.0, 129.4, 129.0, 128.2 (d, J = 1.6 Hz), 127.7, 127.5, 126.8 (d, J = 3.9 Hz), 122.5, 109.1 (d, J = 12.2 Hz), 101.9 (d, J = 27.8 Hz) | null | [(150.9, 'd', 242.6), (134.7, 'd', 2.5), (132.6, 'd', 1.7), (132.4, 'd', 2.0), (130.0, None, None), (129.4, None, None), (129.0, None, None), (128.2, 'd', 1.6), (127.7, None, None), (127.5, None, None), (126.8, 'd', 3.9), (122.5, None, None), (109.1, 'd', 12.2), (101.9, 'd', 27.8)] | 16 | 14 | 14 |
10.1002_adsc.202300625 | [C-]#[N+]c1cccc(-c2c(F)c[nH]c2-c2ccccc2)c1 | 13 | 13 | [0.15133554 0.47734378 0.24909611 0.58046876] | [0.14802163 0.62187503 0.84891508 0.85781251] | 1H NMR | 400 MHz | CDCl3 | 7.92 (s, 1H), 7.63 (m, 1H), 7.55 (m, 1H), 7.48 (dt, J = 7.7, 1.5 Hz, 1H), 7.40-7.29 (m, 4H), 7.28-7.22 (m, 2H), 6.70 (t, J = 3.1 Hz, 1H) | null | [('s', [], '1H', 7.92, 7.92), ('m', [], '1H', 7.63, 7.63), ('m', [], '1H', 7.55, 7.55), ('dt', ['7.7Hz', '1.5Hz'], '1H', 7.48, 7.48), ('m', [], '4H', 7.4, 7.29), ('m', [], '2H', 7.28, 7.22), ('t', ['3.1Hz'], '1H', 6.7, 6.7)] | 11 | 9 | 11 |
10.1002_adsc.202300625 | [C-]#[N+]c1cccc(-c2c(F)c[nH]c2-c2ccccc2)c1 | 13 | 13 | [0.15133554 0.47734378 0.24909611 0.58046876] | [0.14802163 0.62187503 0.84891508 0.85781251] | 19F NMR | 376 MHz | CDCl3 | -167.85 (t, J = 2.9 Hz) | null | [(-167.85, 't', 2.9)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | [C-]#[N+]c1cccc(-c2c(F)c[nH]c2-c2ccccc2)c1 | 13 | 13 | [0.15133554 0.47734378 0.24909611 0.58046876] | [0.14802163 0.62187503 0.84891508 0.85781251] | 13C NMR | 101 MHz | CDCl3 | 150.8 (d, J = 243.2 Hz), 134.1 (d, J = 2.8 Hz), 133.9 (d, J = 1.8 Hz), 132.9 (d, J = 2.1 Hz), 132.3 (d, J = 1.4 Hz), 129.9, 129.3, 129.2, 128.1, 127.6, 127.2 (d, J = 3.6 Hz), 119.2, 112.6, 108.2 (d, J = 11.8 Hz), 102.1 (d, J = 27.8 Hz) | null | [(150.8, 'd', 243.2), (134.1, 'd', 2.8), (133.9, 'd', 1.8), (132.9, 'd', 2.1), (132.3, 'd', 1.4), (129.9, None, None), (129.3, None, None), (129.2, None, None), (128.1, None, None), (127.6, None, None), (127.2, 'd', 3.6), (119.2, None, None), (112.6, None, None), (108.2, 'd', 11.8), (102.1, 'd', 27.8)] | 17 | 15 | 15 |
10.1002_adsc.202300625 | c1ccc(-c2[nH]cc(F)c2-c2ccc3ccccc3c2)cc1 | 14 | 14 | [0.15105939 0.08837892 0.28969158 0.18486329] | [0.1474693 0.22343751 0.85057205 0.43164066] | 1H NMR | 400 MHz | CDCl3 | 7.91 (s, 1H), 7.87-7.70 (m, 4H), 7.51-7.42 (m, 3H), 7.36-7.22 (m, 5H), 6.72 (t, J = 3.2 Hz, 1H) | null | [('s', [], '1H', 7.91, 7.91), ('m', [], '4H', 7.87, 7.7), ('m', [], '3H', 7.51, 7.42), ('m', [], '5H', 7.36, 7.22), ('t', ['3.2Hz'], '1H', 6.72, 6.72)] | 14 | 12 | 14 |
10.1002_adsc.202300625 | c1ccc(-c2[nH]cc(F)c2-c2ccc3ccccc3c2)cc1 | 14 | 14 | [0.15105939 0.08837892 0.28969158 0.18486329] | [0.1474693 0.22343751 0.85057205 0.43164066] | 19F NMR | 376 MHz | CDCl3 | -167.68 | null | [(-167.68, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | c1ccc(-c2[nH]cc(F)c2-c2ccc3ccccc3c2)cc1 | 14 | 14 | [0.15105939 0.08837892 0.28969158 0.18486329] | [0.1474693 0.22343751 0.85057205 0.43164066] | 13C NMR | 101 MHz | CDCl3 | 151.3 (d, J = 242.3 Hz), 133.9, 133.0, 132.3, 130.0 (d, J = 2.5 Hz), 129.0, 128.2, 128.2, 128.1, 127.9, 127.8, 127.5, 127.4, 126.7 (d, J = 3.7 Hz), 126.1, 125.7, 110.5 (d, J = 12.1 Hz), 101.9 (d, J = 28.1 Hz) | null | [(151.3, 'd', 242.3), (133.9, None, None), (133.0, None, None), (132.3, None, None), (130.0, 'd', 2.5), (129.0, None, None), (128.2, None, None), (128.2, None, None), (128.1, None, None), (127.9, None, None), (127.8, None, None), (127.5, None, None), (127.4, None, None), (126.7, 'd', 3.7), (126.1, None, None), (125.7, ... | 20 | 18 | 18 |
10.1002_adsc.202300625 | CS(=O)(=O)c1ccc(-c2[nH]cc(F)c2-c2ccc(F)cc2)cc1 | 14 | 14 | [0.15216403 0.46953128 0.34492353 0.57421879] | [0.1474693 0.58593754 0.84891508 0.82031257] | 1H NMR | 400 MHz | DMSO-d6 | 11.42 (s, 1H), 7.83 (d, J = 8.0 Hz, 2H), 7.55-7.42 (d, J = 8.0 Hz, 2H), 7.33-7.16 (m, 4H), 7.02 (s, 1H), 3.21 (s, 3H) | null | [('s', [], '1H', 11.42, 11.42), ('d', ['8.0Hz'], '2H', 7.83, 7.83), ('d', ['8.0Hz'], '2H', 7.55, 7.42), ('m', [], '4H', 7.33, 7.16), ('s', [], '1H', 7.02, 7.02), ('s', [], '3H', 3.21, 3.21)] | 13 | 7 | 13 |
10.1002_adsc.202300625 | CS(=O)(=O)c1ccc(-c2[nH]cc(F)c2-c2ccc(F)cc2)cc1 | 14 | 14 | [0.15216403 0.46953128 0.34492353 0.57421879] | [0.1474693 0.58593754 0.84891508 0.82031257] | 19F NMR | 376 MHz | DMSO-d6 | -115.27--115.66 (m),-169.26 | null | [([-115.27, -115.66], 'm', None), (-169.26, None, None)] | 2 | 2 | 2 |
10.1002_adsc.202300625 | CS(=O)(=O)c1ccc(-c2[nH]cc(F)c2-c2ccc(F)cc2)cc1 | 14 | 14 | [0.15216403 0.46953128 0.34492353 0.57421879] | [0.1474693 0.58593754 0.84891508 0.82031257] | 13C NMR | 101 MHz | DMSO-d6 | 161.2 (d, J = 243.7 Hz), 150.0 (d, J = 238.6 Hz), 138.3, 137.2, 131.4 (d, J = 8.2 Hz), 128.3, 127.3, 127.0, 123.3 (d, J = 3.8 Hz), 115.7 (d, J = 21.3 Hz), 109.7 (d, J = 12.7 Hz), 104.0 (d, J = 26.4 Hz), 43.4 | null | [(161.2, 'd', 243.7), (150.0, 'd', 238.6), (138.3, None, None), (137.2, None, None), (131.4, 'd', 8.2), (128.3, None, None), (127.3, None, None), (127.0, None, None), (123.3, 'd', 3.8), (115.7, 'd', 21.3), (109.7, 'd', 12.7), (104.0, 'd', 26.4), (43.4, None, None)] | 17 | 13 | 13 |
10.1002_adsc.202300625 | c1ccc(Cc2[nH]cc(F)c2-c2ccccc2)cc1 | 15 | 15 | [0.15078323 0.47265629 0.24826762 0.55859379] | [0.14802163 0.60312502 0.84946742 0.81171879] | 1H NMR | 500 MHz | CDCl3 | 7.37 (dt, J = 8.1, 1.3 Hz, 2H), 7.31 (dd, J = 8.6, 6.9 Hz, 2H), 7.24 (dd, J = 8.1, 6.7 Hz, 2H), 7.20-7.15 (m, 3H), 7.11-7.06 (m, 2H), 6.39 (t, J = 3.1 Hz, 1H), 3.97 (s, 2H) | null | [('dt', ['8.1Hz', '1.3Hz'], '2H', 7.37, 7.37), ('dd', ['8.6Hz', '6.9Hz'], '2H', 7.31, 7.31), ('dd', ['8.1Hz', '6.7Hz'], '2H', 7.24, 7.24), ('m', [], '3H', 7.2, 7.15), ('m', [], '2H', 7.11, 7.06), ('t', ['3.1Hz'], '1H', 6.39, 6.39), ('s', [], '2H', 3.97, 3.97)] | 14 | 9 | 14 |
10.1002_adsc.202300625 | c1ccc(Cc2[nH]cc(F)c2-c2ccccc2)cc1 | 15 | 15 | [0.15078323 0.47265629 0.24826762 0.55859379] | [0.14802163 0.60312502 0.84946742 0.81171879] | 19F NMR | 470 MHz | CDCl3 | -169.40 | null | [(-169.4, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | c1ccc(Cc2[nH]cc(F)c2-c2ccccc2)cc1 | 15 | 15 | [0.15078323 0.47265629 0.24826762 0.55859379] | [0.14802163 0.60312502 0.84946742 0.81171879] | 13C NMR | 126 MHz | CDCl3 | 149.05 (d, J = 241.5 Hz), 137.37, 131.71 (d, J = 2.8 Hz), 127.84, 127.78, 127.73 (d, J = 1.8 Hz), 127.43, 125.75, 125.03, 123.51 (d, J = 3.3 Hz), 109.46 (d, J = 12.0 Hz), 98.88 (d, J = 28.3 Hz), 31.90 | null | [(149.05, 'd', 241.5), (137.37, None, None), (131.71, 'd', 2.8), (127.84, None, None), (127.78, None, None), (127.73, 'd', 1.8), (127.43, None, None), (125.75, None, None), (125.03, None, None), (123.51, 'd', 3.3), (109.46, 'd', 12.0), (98.88, 'd', 28.3), (31.9, None, None)] | 17 | 13 | 13 |
10.1002_adsc.202300625 | CCc1[nH]cc(F)c1-c1ccccc1 | 16 | 16 | [0.1509213 0.09580078 0.24812954 0.18095704] | [0.14691699 0.22265627 0.84836274 0.40468751] | 1H NMR | 500 MHz | CDCl3 | 7.47 (s, 1H), 7.41-7.36 (m, 4H), 7.23 (ddd, J = 9.4, 4.7, 2.5 Hz, 1H), 2.71 (q, J = 7.6 Hz, 2H), 1.22 (t, J = 7.6 Hz, 3H) | null | [('s', [], '1H', 7.47, 7.47), ('m', [], '4H', 7.41, 7.36), ('ddd', ['9.4Hz', '4.7Hz', '2.5Hz'], '1H', 7.23, 7.23), ('q', ['7.6Hz'], '2H', 2.71, 2.71), ('t', ['7.6Hz'], '3H', 1.22, 1.22)] | 12 | 7 | 11 |
10.1002_adsc.202300625 | CCc1[nH]cc(F)c1-c1ccccc1 | 16 | 16 | [0.1509213 0.09580078 0.24812954 0.18095704] | [0.14691699 0.22265627 0.84836274 0.40468751] | 19F NMR | 470 MHz | CDCl3 | -169.68 | null | [(-169.68, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | CCc1[nH]cc(F)c1-c1ccccc1 | 16 | 16 | [0.1509213 0.09580078 0.24812954 0.18095704] | [0.14691699 0.22265627 0.84836274 0.40468751] | 13C NMR | 126 MHz | CDCl3 | 149.09 (d, J = 240.9 Hz), 131.96, 127.76 (d, J = 1.2 Hz), 127.31, 127.03, 124.81, 108.17 (d, J = 11.8 Hz), 97.90 (d, J = 28.3 Hz), 18.98, 12.70 | null | [(149.09, 'd', 240.9), (131.96, None, None), (127.76, 'd', 1.2), (127.31, None, None), (127.03, None, None), (124.81, None, None), (108.17, 'd', 11.8), (97.9, 'd', 28.3), (18.98, None, None), (12.7, None, None)] | 12 | 10 | 10 |
10.1002_adsc.202300625 | CC(C)(C)OC(=O)C1(Cc2ccccc2)N=CC(F)=C1c1ccccc1 | 16 | 16 | [0.15133554 0.44453126 0.28996775 0.53984378] | [0.14691699 0.57578127 0.84836274 0.83984382] | 1H NMR | 500 MHz | CDCl3 | 7.88 (d, J = 5.6 Hz, 1H), 7.47-7.43 (m, 2H), 7.39 (dd, J = 8.7, 6.8 Hz, 2H), 7.34-7.28 (m, 1H), 7.04-6.98 (m, 1H), 6.98-6.92 (m, 2H), 6.65-6.58 (m, 2H), 3.80 (dd, J = 13.5, 2.7 Hz, 1H), 3.37 (d, J = 13.6 Hz, 1H), 1.32 (s, 9H) | null | [('d', ['5.6Hz'], '1H', 7.88, 7.88), ('m', [], '2H', 7.47, 7.43), ('dd', ['8.7Hz', '6.8Hz'], '2H', 7.39, 7.39), ('m', [], '1H', 7.34, 7.28), ('m', [], '1H', 7.04, 6.98), ('m', [], '2H', 6.98, 6.92), ('m', [], '2H', 6.65, 6.58), ('dd', ['13.5Hz', '2.7Hz'], '1H', 3.8, 3.8), ('d', ['13.6Hz'], '1H', 3.37, 3.37), ('s', [], ... | 22 | 9 | 22 |
10.1002_adsc.202300625 | CC(C)(C)OC(=O)C1(Cc2ccccc2)N=CC(F)=C1c1ccccc1 | 16 | 16 | [0.15133554 0.44453126 0.28996775 0.53984378] | [0.14691699 0.57578127 0.84836274 0.83984382] | 19F NMR | 470 MHz | CDCl3 | -135.20--135.24 (m) | null | [([-135.2, -135.24], 'm', None)] | 1 | 1 | 1 |
10.1002_adsc.202300625 | CC(C)(C)OC(=O)C1(Cc2ccccc2)N=CC(F)=C1c1ccccc1 | 16 | 16 | [0.15133554 0.44453126 0.28996775 0.53984378] | [0.14691699 0.57578127 0.84836274 0.83984382] | 13C NMR | 126 MHz | CDCl3 | 166.58 (d, J = 2.3 Hz), 160.23 (d, J = 29.1 Hz), 154.25 (d, J = 289.7 Hz), 135.28 (d, J = 2.7 Hz), 132.95, 129.13, 128.94 (d, J = 6.3 Hz), 127.98, 127.72 (d, J = 1.9 Hz), 126.34 (d, J = 6.5 Hz), 126.16, 125.60, 84.22 (d, J = 9.8 Hz), 81.66, 38.22, 26.61, 25.89 | null | [(166.58, 'd', 2.3), (160.23, 'd', 29.1), (154.25, 'd', 289.7), (135.28, 'd', 2.7), (132.95, None, None), (129.13, None, None), (128.94, 'd', 6.3), (127.98, None, None), (127.72, 'd', 1.9), (126.34, 'd', 6.5), (126.16, None, None), (125.6, None, None), (84.22, 'd', 9.8), (81.66, None, None), (38.22, None, None), (26.61... | 22 | 16 | 17 |
10.1002_adsc.202300625 | S(c1ccc(-c2c(-c3ccc(F)cc3)c(F)c(Cl)[nH]2)cc1)(C)(=O)=O | 17 | 17 | [0.15174978 0.69140632 0.3794435 0.79609379] | [0.1474693 0.80781254 0.85443828 0.90468751] | 1H NMR | 500 MHz | DMSO-d6 | 12.27 (s, 1H), 7.85 (d, J = 8.6 Hz, 2H), 7.48 (d, J = 8.6 Hz, 2H), 7.32-7.27 (m, 2H), 7.27-7.21 (m, 2H), 3.22 (s, 3H) | null | [('s', [], '1H', 12.27, 12.27), ('d', ['8.6Hz'], '2H', 7.85, 7.85), ('d', ['8.6Hz'], '2H', 7.48, 7.48), ('m', [], '2H', 7.32, 7.27), ('m', [], '2H', 7.27, 7.21), ('s', [], '3H', 3.22, 3.22)] | 12 | 6 | 12 |
10.1002_adsc.202300625 | S(c1ccc(-c2c(-c3ccc(F)cc3)c(F)c(Cl)[nH]2)cc1)(C)(=O)=O | 17 | 17 | [0.15174978 0.69140632 0.3794435 0.79609379] | [0.1474693 0.80781254 0.85443828 0.90468751] | 19F NMR | 376 MHz | DMSO-d6 | -114.50,-169.45 | null | [(-114.5, None, None), (-169.45, None, None)] | 2 | 2 | 2 |
10.1002_adsc.202300625 | S(c1ccc(-c2c(-c3ccc(F)cc3)c(F)c(Cl)[nH]2)cc1)(C)(=O)=O | 17 | 17 | [0.15174978 0.69140632 0.3794435 0.79609379] | [0.1474693 0.80781254 0.85443828 0.90468751] | 13C NMR | 101 MHz | DMSO-d6 | 162.0 (d, J = 244.0 Hz), 144.9 (d, J = 242.4 Hz), 139.3, 136.7, 132.0, 131.9, 127.8, 122.7, 116.5, 116.3, 111.0 (d, J=11.2 Hz), 100.5 (d, J = 25.0 Hz), 43.8 | null | [(162.0, 'd', 244.0), (144.9, 'd', 242.4), (139.3, None, None), (136.7, None, None), (132.0, None, None), (131.9, None, None), (127.8, None, None), (122.7, None, None), (116.5, None, None), (116.3, None, None), (111.0, 'd', 11.2), (100.5, 'd', 25.0), (43.8, None, None)] | 17 | 13 | 13 |
10.1021_jacs.4c01474 | C/N=C(\[H])c1ccccc1O | 2 | 2 | [0.11525736 0.10800782 0.2330423 0.17128908] | [0.11222427 0.19179689 0.88363977 0.49296878] | 1H NMR | 500 MHz | CDCl3 | 13.48 (br s, 1H), 8.34 (d, J = 1.8 Hz, 1H), 7.29 (ddd, J = 8.7, 7.0, 1.7 Hz, 1H), 7.24 (dd, J = 7.6, 1.8 Hz, 1H), 6.96 (d, J = 8.2 Hz, 1H), 6.87 (dd, J = 7.4, 7.4 Hz, 1H), 3.48 (d, J = 1.6 Hz, 3H) | null | [('brs', [], '1H', 13.48, 13.48), ('d', ['1.8Hz'], '1H', 8.34, 8.34), ('ddd', ['8.7Hz', '7.0Hz', '1.7Hz'], '1H', 7.29, 7.29), ('dd', ['7.6Hz', '1.8Hz'], '1H', 7.24, 7.24), ('d', ['8.2Hz'], '1H', 6.96, 6.96), ('dd', ['7.4Hz', '7.4Hz'], '1H', 6.87, 6.87), ('d', ['1.6Hz'], '3H', 3.48, 3.48)] | 9 | 7 | 9 |
10.1021_jacs.4c01474 | C/N=C(\[H])c1ccccc1O | 2 | 2 | [0.11525736 0.10800782 0.2330423 0.17128908] | [0.11222427 0.19179689 0.88363977 0.49296878] | 13C NMR | 126 MHz | CDCl3 | 166.3, 161.3, 132.1, 131.1, 119.0, 118.6, 117.1, 46.2 | null | [(166.3, None, None), (161.3, None, None), (132.1, None, None), (131.1, None, None), (119.0, None, None), (118.6, None, None), (117.1, None, None), (46.2, None, None)] | 8 | 8 | 8 |
10.1021_jacs.4c01474 | C/N=C/c1cc(OC)ccc1O | 2 | 2 | [0.11551012 0.51015627 0.27373622 0.57421879] | [0.11222427 0.59375004 0.88363977 0.9289063 ] | 1H NMR | 300 MHz | CDCl3 | 12.89 (s, 1H), 8.28 (s, 1H), 6.94-6.85 (m, 2H), 6.78-6.71 (m, 1H), 3.76 (s, 3H), 3.47 (s, 3H) | null | [('s', [], '1H', 12.89, 12.89), ('s', [], '1H', 8.28, 8.28), ('m', [], '2H', 6.94, 6.85), ('m', [], '1H', 6.78, 6.71), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 3.47, 3.47)] | 11 | 7 | 11 |
10.1021_jacs.4c01474 | C/N=C/c1cc(OC)ccc1O | 2 | 2 | [0.11551012 0.51015627 0.27373622 0.57421879] | [0.11222427 0.59375004 0.88363977 0.9289063 ] | 13C NMR | 76 MHz | CDCl3 | 166.0, 155.3, 152.0, 119.0, 118.7, 117.7, 114.8, 56.0, 46.2 | null | [(166.0, None, None), (155.3, None, None), (152.0, None, None), (119.0, None, None), (118.7, None, None), (117.7, None, None), (114.8, None, None), (56.0, None, None), (46.2, None, None)] | 9 | 9 | 9 |
10.1021_jacs.4c01474 | CN=Cc1cc(F)ccc1O | 3 | 3 | [0.11475184 0.07265626 0.25528495 0.13593751] | [0.1132353 0.15625001 0.88465084 0.45781253] | 1H NMR | 400 MHz | CDCl3 | 13.2 (s, 1H), 8.28 (s, 1H), 7.06-6.97 (m, 1H), 6.96-6.86 (m, 2H), 3.50 (s, 3H) | null | [('s', [], '1H', 13.2, 13.2), ('s', [], '1H', 8.28, 8.28), ('m', [], '1H', 7.06, 6.97), ('m', [], '2H', 6.96, 6.86), ('s', [], '3H', 3.5, 3.5)] | 8 | 6 | 8 |
10.1021_jacs.4c01474 | C/N=C(\[H])c1cc(C(F)(F)F)ccc1O | 3 | 3 | [0.11601563 0.4757813 0.26969212 0.53984378] | [0.11222427 0.55781255 0.88465084 0.8898438 ] | 1H NMR | 300 MHz | CDCl3 | 14.04 (br s, 1H), 8.35 (q, J = 1.7 Hz, 1H), 7.57-7.45 (m, 2H), 7.06-6.97 (m, 1H), 3.51 (s, 3H) | null | [('brs', [], '1H', 14.04, 14.04), ('q', ['1.7Hz'], '1H', 8.35, 8.35), ('m', [], '2H', 7.57, 7.45), ('m', [], '1H', 7.06, 6.97), ('s', [], '3H', 3.51, 3.51)] | 8 | 6 | 8 |
10.1021_jacs.4c01474 | C/N=C(\[H])c1cc(C(C)(C)C)ccc1O | 4 | 4 | [0.11626839 0.0737793 0.26842833 0.13710938] | [0.11222427 0.15742188 0.88363977 0.42890626] | 1H NMR | 300 MHz | CDCl3 | 13.2 (br s, 1H), 8.35 (q, J = 1.5 Hz, 1H), 7.34 (dd, J = 8.6, 2.5 Hz, 1H), 7.22 (d, J = 2.5 Hz, 1H), 6.90 (d, J = 8.7 Hz, 1H), 3.48 (d, J = 1.5 Hz, 3H), 1.30 (s, 9H) | null | [('brs', [], '1H', 13.2, 13.2), ('q', ['1.5Hz'], '1H', 8.35, 8.35), ('dd', ['8.6Hz', '2.5Hz'], '1H', 7.34, 7.34), ('d', ['2.5Hz'], '1H', 7.22, 7.22), ('d', ['8.7Hz'], '1H', 6.9, 6.9), ('d', ['1.5Hz'], '3H', 3.48, 3.48), ('s', [], '9H', 1.3, 1.3)] | 17 | 7 | 17 |
10.1021_jacs.4c01474 | CC(C)c1cccc(C(C)C)c1/N=C/c1cc(F)ccc1O | 4 | 4 | [0.11576287 0.69570314 0.28561583 0.76992189] | [0.1132353 0.78906258 0.8841453 0.90000006] | 1H NMR | 300 MHz | C6D6 | 13.09 (s, 1H), 7.69 (s, 1H), 7.09 (s, 2H), 6.85 (dd, J = 9.1, 4.5 Hz, 1H), 6.71 (td, J = 8.6, 3.1 Hz, 1H), 6.60 (dd, J = 8.3, 3.1 Hz, 1H), 2.92 (hept, J = 6.9 Hz, 2H), 1.05 (d, J = 6.9 Hz, 12H) | null | [('s', [], '1H', 13.09, 13.09), ('s', [], '1H', 7.69, 7.69), ('s', [], '2H', 7.09, 7.09), ('dd', ['9.1Hz', '4.5Hz'], '1H', 6.85, 6.85), ('td', ['8.6Hz', '3.1Hz'], '1H', 6.71, 6.71), ('dd', ['8.3Hz', '3.1Hz'], '1H', 6.6, 6.6), ('hept', ['6.9Hz'], '2H', 2.92, 2.92), ('d', ['6.9Hz'], '12H', 1.05, 1.05)] | 22 | 9 | 21 |
10.1021_jacs.4c01474 | O(c1ccccc1/C=N/C)[Na] | 6 | 6 | [0.11551012 0.53945314 0.23278953 0.60195318] | [0.1132353 0.62187503 0.88465084 0.79531252] | 1H NMR | 300 MHz | DMSO-d6 | 8.49 (s, 1H), 7.25 (d, J = 7.6 Hz, 1H), 6.78 (app t, J = 7.78 Hz, 1H), 6.17 (d, J = 8.4 Hz, 1H), 5.9 (app t, J = 7.2 Hz, 1H), 3.26 (s, 3H) | null | [('s', [], '1H', 8.49, 8.49), ('d', ['7.6Hz'], '1H', 7.25, 7.25), ('app t', ['7.78Hz'], '1H', 6.78, 6.78), ('d', ['8.4Hz'], '1H', 6.17, 6.17), ('app t', ['7.2Hz'], '1H', 5.9, 5.9), ('s', [], '3H', 3.26, 3.26)] | 8 | 6 | 8 |
10.1021_jacs.4c01474 | C/N=C/c1cc(OC)ccc1O[Na] | 6 | 7 | [0.11525736 0.81406256 0.27398899 0.87656256] | [0.11424633 0.07128907 0.88465084 0.24863284] | 1H NMR | 400 MHz | DMSO-d6 | 8.45 (s, 1H), 6.87 (d, J = 3.4 Hz, 1H), 6.51 (dd, J = 9.2, 3.4 Hz, 1H), 6.13 (d, J = 9.0 Hz, 1H), 3.54 (s, 3H), 3.27 (s, 3H) | null | [('s', [], '1H', 8.45, 8.45), ('d', ['3.4Hz'], '1H', 6.87, 6.87), ('dd', ['9.2Hz', '3.4Hz'], '1H', 6.51, 6.51), ('d', ['9.0Hz'], '1H', 6.13, 6.13), ('s', [], '3H', 3.54, 3.54), ('s', [], '3H', 3.27, 3.27)] | 10 | 6 | 10 |
10.1021_jacs.4c01474 | C/N=C/c1cc(OC)ccc1O[Na] | 6 | 7 | [0.11525736 0.81406256 0.27398899 0.87656256] | [0.11424633 0.07128907 0.88465084 0.24863284] | 13C NMR | 101 MHz | DMSO-d6 | 167.9, 163.2, 144.3, 122.7, 120.6, 120.6, 110.5, 55.7, 47.9 | null | [(167.9, None, None), (163.2, None, None), (144.3, None, None), (122.7, None, None), (120.6, None, None), (120.6, None, None), (110.5, None, None), (55.7, None, None), (47.9, None, None)] | 9 | 9 | 9 |
10.1021_jacs.4c01474 | O(c1ccc(F)cc1/C=N/C)[Na] | 7 | 7 | [0.11576287 0.26484376 0.25553769 0.32890628] | [0.1132353 0.34609377 0.8856618 0.5226563 ] | 1H NMR | 300 MHz | DMSO-d6 | 8.47 (s, 1H), 7.00 (dd, J = 10.5, 3.6 Hz, 1H), 6.63 (td, J = 9.0, 3.7 Hz, 1H), 6.11 (dd, J = 9.2, 5.0 Hz, 1H), 3.27 (s, 3H) | null | [('s', [], '1H', 8.47, 8.47), ('dd', ['10.5Hz', '3.6Hz'], '1H', 7.0, 7.0), ('td', ['9.0Hz', '3.7Hz'], '1H', 6.63, 6.63), ('dd', ['9.2Hz', '5.0Hz'], '1H', 6.11, 6.11), ('s', [], '3H', 3.27, 3.27)] | 7 | 5 | 7 |
10.1021_jacs.4c01474 | CN=Cc1c([O][K])ccc(F)c1 | 7 | 7 | [0.3943015 0.53984378 0.53382355 0.6039063 ] | [0.11171876 0.62109379 0.8841453 0.89296877] | 1H NMR | 300 MHz | DMSO-d6 | 8.55 (dq, J = 3.2, 1.6 Hz, 1H), 7.04 (dd, J = 10.5, 3.7 Hz, 1H), 6.61 (td, J = 8.9, 3.7 Hz, 1H), 6.11 (dd, J = 9.1, 5.0 Hz, 1H), 3.27 (d, J = 1.6 Hz, 3H) | null | [('dq', ['3.2Hz', '1.6Hz'], '1H', 8.55, 8.55), ('dd', ['10.5Hz', '3.7Hz'], '1H', 7.04, 7.04), ('td', ['8.9Hz', '3.7Hz'], '1H', 6.61, 6.61), ('dd', ['9.1Hz', '5.0Hz'], '1H', 6.11, 6.11), ('d', ['1.6Hz'], '3H', 3.27, 3.27)] | 7 | 5 | 7 |
10.1021_jacs.4c01474 | C/N=C(\[H])c1cc(C(F)(F)F)ccc1O[Na] | 8 | 8 | [0.11500461 0.13691407 0.26918661 0.20058595] | [0.1132353 0.21914064 0.88363977 0.39492189] | 1H NMR | 300 MHz | DMSO-d6 | 8.54 (s, 1H), 7.63 (s, 1H), 7.11 (app dt, J = 9.8, 2.9 Hz, 1H), 6.37 (d, J = 8.8 Hz, 1H), 3.32 (s, 3H) | null | [('s', [], '1H', 8.54, 8.54), ('s', [], '1H', 7.63, 7.63), ('app dt', ['9.8Hz', '2.9Hz'], '1H', 7.11, 7.11), ('d', ['8.8Hz'], '1H', 6.37, 6.37), ('s', [], '3H', 3.32, 3.32)] | 7 | 5 | 7 |
10.1021_jacs.4c01474 | C/N=C(\[H])c1cc(C(C)(C)C)ccc1O[Na] | 8 | 8 | [0.11601563 0.41171877 0.26792282 0.4757813 ] | [0.1132353 0.49453127 0.88465084 0.66953131] | 1H NMR | 300 MHz | DMSO-d6 | 8.47 (d, J = 1.9 Hz, 1H), 7.27 (d, J = 2.9 Hz, 1H), 6.87 (dd, J = 8.8, 2.9 Hz, 1H), 6.16 (d, J = 8.7 Hz, 1H), 3.26 (d, J = 1.5 Hz, 3H), 1.17 (s, 9H) | null | [('d', ['1.9Hz'], '1H', 8.47, 8.47), ('d', ['2.9Hz'], '1H', 7.27, 7.27), ('dd', ['8.8Hz', '2.9Hz'], '1H', 6.87, 6.87), ('d', ['8.7Hz'], '1H', 6.16, 6.16), ('d', ['1.5Hz'], '3H', 3.26, 3.26), ('s', [], '9H', 1.17, 1.17)] | 16 | 6 | 16 |
10.1021_jacs.4c01474 | O(c1ccccc1/C=N/C1CCCCC1)[Na] | 9 | 9 | [0.11601563 0.13769532 0.26286767 0.20644533] | [0.1132353 0.22695314 0.88363977 0.43281251] | 1H NMR | 500 MHz | DMSO-d6 | 8.50 (s, 1H), 7.26 (dd, J = 7.7, 1.9 Hz, 1H), 6.82 (app t, J = 7.8 Hz, 1H), 6.24 (d, J = 8.8 Hz, 1H), 5.99 (app t, J = 7.2 Hz, 1H), 2.98 (tt, J = 10.1, 4.1 Hz, 1H), 1.73 (dt, J = 13.3, 4.0 Hz, 2H), 1.65-1.56 (m, 3H), 1.48-1.37 (m, 2H), 1.30 (qt, J = 12.6, 3.4 Hz, 2H), 1.18 (dddd, J = 16.1, 12.3, 7.8, 3.6 Hz, 1H) | null | [('s', [], '1H', 8.5, 8.5), ('dd', ['7.7Hz', '1.9Hz'], '1H', 7.26, 7.26), ('app t', ['7.8Hz'], '1H', 6.82, 6.82), ('d', ['8.8Hz'], '1H', 6.24, 6.24), ('app t', ['7.2Hz'], '1H', 5.99, 5.99), ('tt', ['10.1Hz', '4.1Hz'], '1H', 2.98, 2.98), ('dt', ['13.3Hz', '4.0Hz'], '2H', 1.73, 1.73), ('m', [], '3H', 1.65, 1.56), ('m', [... | 16 | 9 | 16 |
10.1021_jacs.4c01474 | O(c1ccccc1/C=N/c1ccc(F)cc1)[Na] | 9 | 9 | [0.11601563 0.45039063 0.28637409 0.5230469 ] | [0.11272979 0.54257815 0.88465084 0.71757816] | 1H NMR | 300 MHz | DMSO-d6 | 8.78 (s, 1H), 7.50 (d, J = 7.7 Hz, 1H), 7.19-7.02 (m, 4H), 6.85 (dd, J = 8.8, 6.7 Hz, 1H), 6.20 (d, J = 8.5 Hz, 1H), 5.93 (app t, J = 7.3 Hz, 1H) | null | [('s', [], '1H', 8.78, 8.78), ('d', ['7.7Hz'], '1H', 7.5, 7.5), ('m', [], '4H', 7.19, 7.02), ('dd', ['8.8Hz', '6.7Hz'], '1H', 6.85, 6.85), ('d', ['8.5Hz'], '1H', 6.2, 6.2), ('app t', ['7.3Hz'], '1H', 5.93, 5.93)] | 9 | 7 | 9 |
10.1021_jacs.4c01474 | O(c1ccc(F)cc1/C=N/c1c(C)cccc1C)[Na] | 10 | 10 | [0.11500461 0.20078125 0.28485756 0.2730469 ] | [0.1132353 0.29257815 0.88465084 0.49882816] | 1H NMR | 300 MHz | DMSO-d6 | 8.42 (d, J = 3.0 Hz, 1H), 7.33 (dd, J = 10.3, 3.6 Hz, 1H), 6.98 (d, J = 7.4 Hz, 2H), 6.86-6.70 (m, 2H), 6.23 (dd, J = 9.3, 5.0 Hz, 1H), 2.02 (s, 6H) | null | [('d', ['3.0Hz'], '1H', 8.42, 8.42), ('dd', ['10.3Hz', '3.6Hz'], '1H', 7.33, 7.33), ('d', ['7.4Hz'], '2H', 6.98, 6.98), ('m', [], '2H', 6.86, 6.7), ('dd', ['9.3Hz', '5.0Hz'], '1H', 6.23, 6.23), ('s', [], '6H', 2.02, 2.02)] | 13 | 7 | 13 |
10.1021_jacs.4c01474 | C(c1ccc(O[Na])c(/C=N/c2c(C)cccc2C)c1)(F)(F)F | 11 | 11 | [0.11525736 0.07285157 0.29926472 0.14589844] | [0.11272979 0.16376954 0.88465084 0.40429691] | 1H NMR | 300 MHz | DMSO-d6 | 8.44 (s, 1H), 7.92 (d, J = 2.9 Hz, 1H), 7.08 (d, J = 8.5 Hz, 1H), 6.99 (dd, J = 7.5 Hz, 2H), 6.87-6.77 (m, 1H), 6.24 (d, J = 8.9 Hz, 1H), 2.03 (s, 6H) | null | [('s', [], '1H', 8.44, 8.44), ('d', ['2.9Hz'], '1H', 7.92, 7.92), ('d', ['8.5Hz'], '1H', 7.08, 7.08), ('dd', ['7.5Hz'], '2H', 6.99, 6.99), ('m', [], '1H', 6.87, 6.77), ('d', ['8.9Hz'], '1H', 6.24, 6.24), ('s', [], '6H', 2.03, 2.03)] | 13 | 7 | 13 |
10.1021_jacs.4c01474 | CC1C(N2[Si]3(OC4C(=CC=CC=4)C([H])=[N+]2C2C(C)=CC=CC=2C)OC2C(=CC=CC=2)C([H])=[N+]3)=C(C)C=CC=1 | 25 | 25 | [0.60257357 0.07275391 0.8330883 0.18994143] | [0.11272979 0.20976564 0.88363977 0.57617191] | 1H NMR | 500 MHz | C6D6 | 7.05 (t, J = 7.5 Hz, 2H), 6.95 (d, J = 7.5 Hz, 4H), 6.87-6.78 (m, 4H), 6.65 (dd, J = 7.8, 1.7 Hz, 2H), 6.3 (t, J = 7.4 Hz, 2H), 6.01 (d, J = 8.5 Hz, 2H), 2.56 (s, 12H) | null | [('t', ['7.5Hz'], '2H', 7.05, 7.05), ('d', ['7.5Hz'], '4H', 6.95, 6.95), ('m', [], '4H', 6.87, 6.78), ('dd', ['7.8Hz', '1.7Hz'], '2H', 6.65, 6.65), ('t', ['7.4Hz'], '2H', 6.3, 6.3), ('d', ['8.5Hz'], '2H', 6.01, 6.01), ('s', [], '12H', 2.56, 2.56)] | 28 | 16 | 28 |
10.1021_jacs.4c01474 | CN(C)c1cc[n+]([C@@]2(c3c(C)cc(F)cc3)Oc3c(cc(F)cc3)C=[N+]2C)cc1 | 31 | 31 | [0.11500461 0.20078125 0.36169578 0.31171878] | [0.11272979 0.33046877 0.8841453 0.69765627] | 1H NMR | 500 MHz | C6D6 | 8.07 (d, J = 7.4 Hz, 2H), 7.80 (app d, J = 7.5 Hz, 1H), 6.97-6.90 (m, 2H), 6.90-6.82 (m, 2H), 6.76 (dd, J = 10.9, 2.7 Hz, 1H), 6.65 (dd, J = 9.1, 3.2 Hz, 1H), 5.48 (d, J = 6.5 Hz, 2H), 3.28 (s, 3H), 2.30 (s, 3H), 1.90 (s, 6H) | null | [('d', ['7.4Hz'], '2H', 8.07, 8.07), ('app d', ['7.5Hz'], '1H', 7.8, 7.8), ('m', [], '2H', 6.97, 6.9), ('m', [], '2H', 6.9, 6.82), ('dd', ['10.9Hz', '2.7Hz'], '1H', 6.76, 6.76), ('dd', ['9.1Hz', '3.2Hz'], '1H', 6.65, 6.65), ('d', ['6.5Hz'], '2H', 5.48, 5.48), ('s', [], '3H', 3.28, 3.28), ('s', [], '3H', 2.3, 2.3), ('s'... | 23 | 12 | 23 |
10.1021_jacs.4c01474 | CN(C)c1cc[n+]([C@@]2(c3c(C)cc(F)cc3)Oc3c(cc(F)cc3)C=[N+]2C)cc1 | 31 | 31 | [0.11500461 0.20078125 0.36169578 0.31171878] | [0.11272979 0.33046877 0.8841453 0.69765627] | 13C NMR | 126 MHz | C6D6 | 164.9 (d, J = 3.0 Hz), 163.5, 162.2 (d, J = 237.6 Hz), 153.6, 151.8, 150.9, 148.9 (d, J = 2.6 Hz), 144.2 (d, J = 5.1 Hz), 136.2 (d, J = 5.6 Hz), 122.9 (d, J = 7.3 Hz), 122.0 (d, J = 23.8 Hz), 119.0 (d, J = 7.9 Hz), 116.2 (d, J = 21.5 Hz), 113.9 (d, J = 18.2 Hz), 110.6 (d, J = 18.0 Hz), 106.1, 55.2, 38.0, 25.2 (d, J = 2... | null | [(164.9, 'd', 3.0), (163.5, None, None), (162.2, 'd', 237.6), (153.6, None, None), (151.8, None, None), (150.9, None, None), (148.9, 'd', 2.6), (144.2, 'd', 5.1), (136.2, 'd', 5.6), (122.9, 'd', 7.3), (122.0, 'd', 23.8), (119.0, 'd', 7.9), (116.2, 'd', 21.5), (113.9, 'd', 18.2), (110.6, 'd', 18.0), (106.1, None, None),... | 23 | 20 | 19 |
10.1021_jacs.4c01474 | CCN1C2C(=CC=CC=2)O[Ni]1(N1C=CC(N(C)C)=CC1)C1C(C)=CC=CC=1 | 34 | 34 | [0.11652115 0.07246094 0.32580424 0.18632814] | [0.11222427 0.20664063 0.88363977 0.50976566] | 1H NMR | 500 MHz | C6D6 | 8.16 (d, J = 7.0 Hz, 2H), 8.14 (d, J = 7.7 Hz, 1H), 7.36 (s, 1H), 7.24 (ddd, J = 8.7, 6.7, 1.8 Hz, 1H), 7.12 (d, J = 8.6 Hz, 1H), 7.05 (dd, J = 7.9, 1.7 Hz, 1H), 7.01 (dd, J = 7.6, 4.0 Hz, 1H), 6.95 (d, J = 4.3 Hz, 2H), 6.57 (app t, J = 7.3 Hz, 1H), 5.45 (d, J = 6.5 Hz, 2H), 3.47 (s, 3H), 2.77-2.57 (m, 2H), 1.88 (s, 6H... | null | [('d', ['7.0Hz'], '2H', 8.16, 8.16), ('d', ['7.7Hz'], '1H', 8.14, 8.14), ('s', [], '1H', 7.36, 7.36), ('ddd', ['8.7Hz', '6.7Hz', '1.8Hz'], '1H', 7.24, 7.24), ('d', ['8.6Hz'], '1H', 7.12, 7.12), ('dd', ['7.9Hz', '1.7Hz'], '1H', 7.05, 7.05), ('dd', ['7.6Hz', '4.0Hz'], '1H', 7.01, 7.01), ('d', ['4.3Hz'], '2H', 6.95, 6.95)... | 27 | 16 | 27 |
10.1021_jacs.4c01474 | CCN1C2C(=CC=CC=2)O[Ni]1(N1C=CC(N(C)C)=CC1)C1C(C)=CC=CC=1 | 34 | 34 | [0.11652115 0.07246094 0.32580424 0.18632814] | [0.11222427 0.20664063 0.88363977 0.50976566] | 13C NMR | 126 MHz | C6D6 | 167.1, 165.2, 157.6, 153.5, 151.1, 143.6, 137.2, 133.7, 133.7, 126.9, 123.4, 122.9, 122.3, 121.5, 113.3, 106.1, 59.3, 38.0, 26.0, 18.3 | null | [(167.1, None, None), (165.2, None, None), (157.6, None, None), (153.5, None, None), (151.1, None, None), (143.6, None, None), (137.2, None, None), (133.7, None, None), (133.7, None, None), (126.9, None, None), (123.4, None, None), (122.9, None, None), (122.3, None, None), (121.5, None, None), (113.3, None, None), (106... | 22 | 21 | 20 |
10.1021_jacs.4c01474 | N(C)(C)C1C=CN([C@@]2(C3C(=CC(=CC=3)F)C3C(=CC=CC=3)O2)C2C(=CC(=CC=2)F)C2C=CC(=CC=2)F)C=C1 | 38 | 38 | [0.11576287 0.07402344 0.33818937 0.19453126] | [0.11222427 0.2125 0.88363977 0.51640628] | 1H NMR | 500 MHz | mixed | 7.98 (d, J = 7.1 Hz, 2H), 7.74 (s, 1H), 7.23 (app t, J = 7.5 Hz, 1H), 7.13-7.06 (m, 2H), 6.74 (app dd, J = 8.6, 5.0 Hz, 2H), 6.58 (app t, J = 8.6 Hz, 2H), 6.53 (d, J = 8.5 Hz, 1H), 6.36 (t, J = 7.3 Hz, 1H), 6.33 (d, J = 6.7 Hz, 2H), 6.15 (td, J = 8.9, 2.9 Hz, 1H), 6.05 (dd, J = 11.1, 2.8 Hz, 1H), 3.01 (s, 3H), 2.92 (s,... | null | [('d', ['7.1Hz'], '2H', 7.98, 7.98), ('s', [], '1H', 7.74, 7.74), ('app t', ['7.5Hz'], '1H', 7.23, 7.23), ('m', [], '2H', 7.13, 7.06), ('app dd', ['8.6Hz', '5.0Hz'], '2H', 6.74, 6.74), ('app t', ['8.6Hz'], '2H', 6.58, 6.58), ('d', ['8.5Hz'], '1H', 6.53, 6.53), ('t', ['7.3Hz'], '1H', 6.36, 6.36), ('d', ['6.7Hz'], '2H', ... | 25 | 16 | 25 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)CC1 | 78 | 78 | [0.11576287 0.07265626 0.28258273 0.14648438] | [0.11272979 0.165625 0.88363977 0.50039064] | 1H NMR | 500 MHz | CDCl3 | 7.23-7.11 (m, 2H), 7.07-6.95 (m, 2H), 4.25 (br s, 2H), 2.89-2.72 (br m, 2H), 2.63 (tt, J = 12.4, 4.2 Hz, 1H), 1.80 (br d, J = 12.9 Hz, 2H), 1.67-1.55 (m, 2H), 1.49 (s, 9H) | null | [('m', [], '2H', 7.23, 7.11), ('m', [], '2H', 7.07, 6.95), ('brs', [], '2H', 4.25, 4.25), ('m', [], '2H', 2.89, 2.72), ('tt', ['12.4Hz', '4.2Hz'], '1H', 2.63, 2.63), ('brd', ['12.9Hz'], '2H', 1.8, 1.8), ('m', [], '2H', 1.67, 1.55), ('s', [], '9H', 1.49, 1.49)] | 22 | 6 | 22 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)CC1 | 78 | 78 | [0.11576287 0.07265626 0.28258273 0.14648438] | [0.11272979 0.165625 0.88363977 0.50039064] | 13C NMR | 126 MHz | CDCl3 | 161.5 (d, J = 243.8 Hz), 155.0, 141.6, 128.2 (d, J = 7.8 Hz), 115.4 (d, J = 20.9 Hz), 79.6, 44.4 (br), 42.1, 33.5, 28.6 | null | [(161.5, 'd', 243.8), (155.0, None, None), (141.6, None, None), (128.2, 'd', 7.8), (115.4, 'd', 20.9), (79.6, None, None), (44.4, None, None), (42.1, None, None), (33.5, None, None), (28.6, None, None)] | 16 | 10 | 10 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(OC)cc2)CC1 | 78 | 78 | [0.11551012 0.51796877 0.30204506 0.59140627] | [0.1132353 0.60937504 0.88465084 0.91171881] | 1H NMR | 400 MHz | CDCl3 | 7.15-7.09 (m, 2H), 6.88-6.81 (m, 2H), 4.23 (br d, J = 13.2 Hz, 2H), 3.79 (s, 3H), 2.79 (td, J = 12.9, 2.6 Hz, 2H), 2.59 (tt, J = 12.2, 3.6 Hz, 1H), 1.79 (ddd, J = 12.5, 4.1, 2.2 Hz, 2H), 1.58 (qd, J = 12.9, 4.3 Hz, 2H), 1.48 (s, 9H) | null | [('m', [], '2H', 7.15, 7.09), ('m', [], '2H', 6.88, 6.81), ('brd', ['13.2Hz'], '2H', 4.23, 4.23), ('s', [], '3H', 3.79, 3.79), ('td', ['12.9Hz', '2.6Hz'], '2H', 2.79, 2.79), ('tt', ['12.2Hz', '3.6Hz'], '1H', 2.59, 2.59), ('ddd', ['12.5Hz', '4.1Hz', '2.2Hz'], '2H', 1.79, 1.79), ('qd', ['12.9Hz', '4.3Hz'], '2H', 1.58, 1.... | 25 | 7 | 25 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2)CC1 | 79 | 79 | [0.11551012 0.07265626 0.28612134 0.14648438] | [0.11272979 0.165625 0.88363977 0.46953128] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.25 (m, 2H), 7.15-7.10 (m, 2H), 4.24 (br s, 2H), 2.79 (br t, J = 12.7 Hz, 2H), 2.62 (tt, J = 12.2, 3.6 Hz, 1H), 1.79 (br d, J = 13.1 Hz, 2H), 1.58 (qd, J = 12.6, 4.5 Hz, 2H), 1.48 (s, 9H) | null | [('m', [], '2H', 7.29, 7.25), ('m', [], '2H', 7.15, 7.1), ('brs', [], '2H', 4.24, 4.24), ('brt', ['12.7Hz'], '2H', 2.79, 2.79), ('tt', ['12.2Hz', '3.6Hz'], '1H', 2.62, 2.62), ('brd', ['13.1Hz'], '2H', 1.79, 1.79), ('qd', ['12.6Hz', '4.5Hz'], '2H', 1.58, 1.58), ('s', [], '9H', 1.48, 1.48)] | 22 | 6 | 22 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2)CC1 | 79 | 79 | [0.11551012 0.07265626 0.28612134 0.14648438] | [0.11272979 0.165625 0.88363977 0.46953128] | 13C NMR | 126 MHz | CDCl3 | 154.8, 144.2, 132.0, 128.6, 128.1, 79.5, 44.2 (br), 42.2, 33.1, 28.5 | null | [(154.8, None, None), (144.2, None, None), (132.0, None, None), (128.6, None, None), (128.1, None, None), (79.5, None, None), (44.2, None, None), (42.2, None, None), (33.1, None, None), (28.5, None, None)] | 16 | 10 | 10 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(Br)cc2)CC1 | 79 | 79 | [0.11601563 0.48593752 0.28763787 0.55937503] | [0.11222427 0.57890628 0.88363977 0.88046881] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.39 (m, 2H), 7.10-7.04 (m, 2H), 4.24 (br d, J = 13.1 Hz, 2H), 2.79 (td, J = 13.4, 2.6 Hz, 2H), 2.60 (tt, J = 12.2, 3.6 Hz, 1H), 1.82-1.75 (m, 2H), 1.57 (qd, J = 12.8, 4.4 Hz, 2H), 1.48 (s, 9H) | null | [('m', [], '2H', 7.45, 7.39), ('m', [], '2H', 7.1, 7.04), ('brd', ['13.1Hz'], '2H', 4.24, 4.24), ('td', ['13.4Hz', '2.6Hz'], '2H', 2.79, 2.79), ('tt', ['12.2Hz', '3.6Hz'], '1H', 2.6, 2.6), ('m', [], '2H', 1.82, 1.75), ('qd', ['12.8Hz', '4.4Hz'], '2H', 1.57, 1.57), ('s', [], '9H', 1.48, 1.48)] | 22 | 6 | 22 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(Br)cc2)CC1 | 79 | 79 | [0.11601563 0.48593752 0.28763787 0.55937503] | [0.11222427 0.57890628 0.88363977 0.88046881] | 13C NMR | 126 MHz | CDCl3 | 154.9, 144.9, 131.7, 128.7, 120.1, 79.7, 44.5, 42.4, 33.2, 28.6 | null | [(154.9, None, None), (144.9, None, None), (131.7, None, None), (128.7, None, None), (120.1, None, None), (79.7, None, None), (44.5, None, None), (42.4, None, None), (33.2, None, None), (28.6, None, None)] | 16 | 10 | 10 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1 | 80 | 80 | [0.11551012 0.07299805 0.29648438 0.14648438] | [0.11222427 0.16552734 0.88363977 0.53203128] | 1H NMR | 500 MHz | CDCl3 | 7.58-7.53 (m, 2H), 7.34-7.28 (m, 2H), 4.26 (br s, 2H), 2.81 (br t, J = 13.4 Hz, 2H), 2.71 (td, J = 12.4, 3.5 Hz, 1H), 1.82 (br d, J = 13.1 Hz, 2H), 1.62 (q, J = 12.8 Hz, 2H), 1.48 (s, 9H) | null | [('m', [], '2H', 7.58, 7.53), ('m', [], '2H', 7.34, 7.28), ('brs', [], '2H', 4.26, 4.26), ('brt', ['13.4Hz'], '2H', 2.81, 2.81), ('td', ['12.4Hz', '3.5Hz'], '1H', 2.71, 2.71), ('brd', ['13.1Hz'], '2H', 1.82, 1.82), ('q', ['12.8Hz'], '2H', 1.62, 1.62), ('s', [], '9H', 1.48, 1.48)] | 22 | 6 | 22 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1 | 80 | 80 | [0.11551012 0.07299805 0.29648438 0.14648438] | [0.11222427 0.16552734 0.88363977 0.53203128] | 13C NMR | 126 MHz | CDCl3 | 155.0, 149.9, 128.8 (q, J = 32.1 Hz), 127.3, 125.6 (q, J = 3.8 Hz), 124.4 (q, J = 271.7 Hz), 79.8, 44.3 (br), 42.8, 33.1, 28.6 | null | [(155.0, None, None), (149.9, None, None), (128.8, 'q', 32.1), (127.3, None, None), (125.6, 'q', 3.8), (124.4, 'q', 271.7), (79.8, None, None), (44.3, None, None), (42.8, None, None), (33.1, None, None), (28.6, None, None)] | 17 | 11 | 11 |
10.1021_jacs.4c01474 | CC(C)OC(c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1)=O | 80 | 80 | [0.32656252 0.54921877 0.53028496 0.64140628] | [0.11222427 0.66015625 0.88465084 0.89921878] | 1H NMR | 500 MHz | CDCl3 | 7.98 (d, J = 8.0 Hz, 2H), 7.26 (d, J = 8.0 Hz, 2H), 5.25 (hept, J = 7.6 Hz, 1H), 4.26 (br s, 2H), 2.81 (br s, 2H), 2.72 (tt, J = 12.0, 3.7 Hz, 1H), 1.83 (br d, J = 13.4 Hz, 2H), 1.64 (br d, J = 14.9 Hz, 2H), 1.49 (s, 9H), 1.36 (d, J = 6.6 Hz, 6H) | null | [('d', ['8.0Hz'], '2H', 7.98, 7.98), ('d', ['8.0Hz'], '2H', 7.26, 7.26), ('hept', ['7.6Hz'], '1H', 5.25, 5.25), ('brs', [], '2H', 4.26, 4.26), ('brs', [], '2H', 2.81, 2.81), ('tt', ['12.0Hz', '3.7Hz'], '1H', 2.72, 2.72), ('brd', ['13.4Hz'], '2H', 1.83, 1.83), ('brd', ['14.9Hz'], '2H', 1.64, 1.64), ('s', [], '9H', 1.49,... | 29 | 8 | 29 |
10.1021_jacs.4c01474 | CC(C)OC(c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1)=O | 80 | 80 | [0.32656252 0.54921877 0.53028496 0.64140628] | [0.11222427 0.66015625 0.88465084 0.89921878] | 13C NMR | 126 MHz | CDCl3 | 166.1, 155.0, 151.0, 130.0, 129.3, 126.9, 79.7, 68.3, 44.5 (br), 43.0, 33.1, 28.6, 22.1 | null | [(166.1, None, None), (155.0, None, None), (151.0, None, None), (130.0, None, None), (129.3, None, None), (126.9, None, None), (79.7, None, None), (68.3, None, None), (44.5, None, None), (43.0, None, None), (33.1, None, None), (28.6, None, None), (22.1, None, None)] | 20 | 13 | 13 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(C(C)=O)cc2)CC1 | 81 | 81 | [0.11551012 0.20097657 0.31114431 0.29199221] | [0.11272979 0.31093752 0.8841453 0.61406253] | 1H NMR | 500 MHz | CDCl3 | 7.95-7.88 (m, 2H), 7.34-7.25 (m, 2H), 4.27 (br s, 2H), 2.81 (br t, J = 12.8 Hz, 2H), 2.72 (tt, J = 11.8, 3.2 Hz, 1H), 2.59 (s, 3H), 1.83 (br d, J = 13.1 Hz, 2H), 1.71-1.59 (m, 2H), 1.49 (s, 9H) | null | [('m', [], '2H', 7.95, 7.88), ('m', [], '2H', 7.34, 7.25), ('brs', [], '2H', 4.27, 4.27), ('brt', ['12.8Hz'], '2H', 2.81, 2.81), ('tt', ['11.8Hz', '3.2Hz'], '1H', 2.72, 2.72), ('s', [], '3H', 2.59, 2.59), ('brd', ['13.1Hz'], '2H', 1.83, 1.83), ('m', [], '2H', 1.71, 1.59), ('s', [], '9H', 1.49, 1.49)] | 25 | 7 | 25 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(C(C)=O)cc2)CC1 | 81 | 81 | [0.11551012 0.20097657 0.31114431 0.29199221] | [0.11272979 0.31093752 0.8841453 0.61406253] | 13C NMR | 126 MHz | CDCl3 | 197.9, 154.9, 151.5, 135.7, 128.9, 127.2, 79.7, 44.3, 42.9, 33.0, 28.6, 26.7 | null | [(197.9, None, None), (154.9, None, None), (151.5, None, None), (135.7, None, None), (128.9, None, None), (127.2, None, None), (79.7, None, None), (44.3, None, None), (42.9, None, None), (33.0, None, None), (28.6, None, None), (26.7, None, None)] | 18 | 12 | 12 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(N3CCOCC3)c(F)c2)CC1 | 81 | 81 | [0.11525736 0.6320313 0.32327667 0.72890627] | [0.11374082 0.74765631 0.88465084 0.92265628] | 13C NMR | 126 MHz | CDCl3 | 155.8 (d, J = 246.6 Hz), 155.0, 141.1, 138.2, 122.6 (d, J = 3.1 Hz), 118.8 (d, J = 3.3 Hz), 114.7 (d, J = 20.7 Hz), 79.6, 67.2, 51.2, 51.2, 44.4 (br), 41.7, 33.3, 28.6 | null | [(155.8, 'd', 246.6), (155.0, None, None), (141.1, None, None), (138.2, None, None), (122.6, 'd', 3.1), (118.8, 'd', 3.3), (114.7, 'd', 20.7), (79.6, None, None), (67.2, None, None), (51.2, None, None), (51.2, None, None), (44.4, None, None), (41.7, None, None), (33.3, None, None), (28.6, None, None)] | 20 | 14 | 15 |
10.1021_jacs.4c01474 | O=C(OCc1ccccc1)N1CCC(c2ccc(N3CCOCC3)c(F)c2)CC1 | 82 | 82 | [0.11576287 0.2652344 0.32504597 0.36132816] | [0.11222427 0.38203126 0.88363977 0.77968752] | 1H NMR | 500 MHz | CDCl3 | 7.42-7.28 (m, 5H), 6.93-6.83 (m, 3H), 5.15 (s, 2H), 4.31 (app br s, 2H), 3.86 (dt, J = 5.7, 2.7 Hz, 4H), 3.05 (dt, J = 6.2, 2.6 Hz, 4H), 2.86 (br s, 2H), 2.61 (td, J = 12.1, 3.3 Hz, 1H), 1.81 (d, J = 13.1 Hz, 2H), 1.57 (q, J = 13.0 Hz, 2H) | null | [('m', [], '5H', 7.42, 7.28), ('m', [], '3H', 6.93, 6.83), ('s', [], '2H', 5.15, 5.15), ('brs', [], '2H', 4.31, 4.31), ('dt', ['5.7Hz', '2.7Hz'], '4H', 3.86, 3.86), ('dt', ['6.2Hz', '2.6Hz'], '4H', 3.05, 3.05), ('brs', [], '2H', 2.86, 2.86), ('td', ['12.1Hz', '3.3Hz'], '1H', 2.61, 2.61), ('d', ['13.1Hz'], '2H', 1.81, 1... | 27 | 12 | 27 |
10.1021_jacs.4c01474 | O=C(OCc1ccccc1)N1CCC(c2ccc(N3CCOCC3)c(F)c2)CC1 | 82 | 82 | [0.11576287 0.2652344 0.32504597 0.36132816] | [0.11222427 0.38203126 0.88363977 0.77968752] | 13C NMR | 126 MHz | CDCl3 | 155.7 (d, J = 246.6 Hz), 155.4, 140.7 (d, J = 6.7 Hz), 138.3 (d, J = 8.6 Hz), 137.0, 128.6, 128.1, 128.0, 122.6 (d, J = 3.1 Hz), 118.8 (d, J = 3.4 Hz), 114.7 (d, J = 20.9 Hz), 67.2, 67.2, 51.1, 51.1, 44.6, 41.7, 33.2 | null | [(155.7, 'd', 246.6), (155.4, None, None), (140.7, 'd', 6.7), (138.3, 'd', 8.6), (137.0, None, None), (128.6, None, None), (128.1, None, None), (128.0, None, None), (122.6, 'd', 3.1), (118.8, 'd', 3.4), (114.7, 'd', 20.9), (67.2, None, None), (67.2, None, None), (51.1, None, None), (51.1, None, None), (44.6, None, None... | 23 | 17 | 18 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(OC)c(F)c2)CC1 | 83 | 83 | [0.11551012 0.07304688 0.30179229 0.14648438] | [0.11222427 0.16533204 0.88465084 0.56367192] | 1H NMR | 300 MHz | CDCl3 | 6.97-6.84 (m, 3H), 4.23 (br d, J = 13.3 Hz, 2H), 3.87 (s, 3H), 2.78 (td, J = 12.9, 2.6 Hz, 2H), 2.58 (tt, J = 13.1, 3.6 Hz, 1H), 1.80 (br d, J = 13.1 Hz, 2H), 1.56 (qd, J = 12.5, 4.3 Hz, 2H), 1.48 (s, 9H) | null | [('m', [], '3H', 6.97, 6.84), ('brd', ['13.3Hz'], '2H', 4.23, 4.23), ('s', [], '3H', 3.87, 3.87), ('td', ['12.9Hz', '2.6Hz'], '2H', 2.78, 2.78), ('tt', ['13.1Hz', '3.6Hz'], '1H', 2.58, 2.58), ('brd', ['13.1Hz'], '2H', 1.8, 1.8), ('qd', ['12.5Hz', '4.3Hz'], '2H', 1.56, 1.56), ('s', [], '9H', 1.48, 1.48)] | 24 | 8 | 24 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(OC)c(F)c2)CC1 | 83 | 83 | [0.11551012 0.07304688 0.30179229 0.14648438] | [0.11222427 0.16533204 0.88465084 0.56367192] | 13C NMR | 126 MHz | CDCl3 | 155.0, 152.5 (d, J = 245.3 Hz), 146.0 (d, J = 10.7 Hz), 139.2 (d, J = 5.6 Hz), 122.2 (d, J = 3.3 Hz), 114.6 (d, J = 18.1 Hz), 113.6 (d, J = 2.2 Hz), 79.6, 56.5, 44.4, 41.9 (br), 33.4, 28.6 | null | [(155.0, None, None), (152.5, 'd', 245.3), (146.0, 'd', 10.7), (139.2, 'd', 5.6), (122.2, 'd', 3.3), (114.6, 'd', 18.1), (113.6, 'd', 2.2), (79.6, None, None), (56.5, None, None), (44.4, None, None), (41.9, None, None), (33.4, None, None), (28.6, None, None)] | 17 | 13 | 13 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(F)c(F)c2)CC1 | 83 | 83 | [0.11525736 0.58085941 0.28258273 0.65429688] | [0.1132353 0.67421877 0.88465084 0.9132813 ] | 1H NMR | 500 MHz | CDCl3 | 7.08 (dt, J = 10.6, 8.3 Hz, 1H), 6.99 (ddd, J = 11.7, 7.5, 2.2 Hz, 1H), 6.90 (ddt, J = 8.4, 4.1, 1.8 Hz, 1H), 4.24 (br s, 2H), 2.79 (br t, J = 12.9 Hz, 2H), 2.61 (tt, J = 12.4, 3.6 Hz, 1H), 1.80 (br d, J = 13.2 Hz, 2H), 1.54 (qd, J = 12.6, 4.1 Hz, 2H), 1.48 (s, 9H) | null | [('dt', ['10.6Hz', '8.3Hz'], '1H', 7.08, 7.08), ('ddd', ['11.7Hz', '7.5Hz', '2.2Hz'], '1H', 6.99, 6.99), ('ddt', ['8.4Hz', '4.1Hz', '1.8Hz'], '1H', 6.9, 6.9), ('brs', [], '2H', 4.24, 4.24), ('brt', ['12.9Hz'], '2H', 2.79, 2.79), ('tt', ['12.4Hz', '3.6Hz'], '1H', 2.61, 2.61), ('brd', ['13.2Hz'], '2H', 1.8, 1.8), ('qd', ... | 21 | 7 | 21 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(F)c(F)c2)CC1 | 83 | 83 | [0.11525736 0.58085941 0.28258273 0.65429688] | [0.1132353 0.67421877 0.88465084 0.9132813 ] | 13C NMR | 126 MHz | CDCl3 | 154.8, 150.2 (dd, J = 247.0, 13.6 Hz), 148.87 (dd, J = 246.0, 13.2 Hz), 142.8, 122.5, 117.1 (d, J = 17.1 Hz), 115.6 (d, J = 17.1 Hz), 79.6, 44.2 (br), 42.0, 33.2, 28.5 | null | [(154.8, None, None), (150.2, 'dd', [247.0, 13.6]), (148.87, 'dd', [246.0, 13.2]), (142.8, None, None), (122.5, None, None), (117.1, 'd', 17.1), (115.6, 'd', 17.1), (79.6, None, None), (44.2, None, None), (42.0, None, None), (33.2, None, None), (28.5, None, None)] | 16 | 12 | 12 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)c(F)c2)CC1 | 84 | 84 | [0.11551012 0.23281252 0.28586858 0.30546876] | [0.1132353 0.32597659 0.88465084 0.72421881] | 1H NMR | 500 MHz | CDCl3 | 7.31 (t, J = 8.0 Hz, 1H), 6.98 (dd, J = 10.3, 2.0 Hz, 1H), 6.92 (dd, J = 8.3, 2.1 Hz, 1H), 4.24 (br s, 2H), 2.78 (br t, J = 12.8 Hz, 2H), 2.62 (tt, J = 12.2, 3.6 Hz, 1H), 1.80 (d, J = 13.1 Hz, 2H), 1.56 (qd, J = 12.7, 4.3 Hz, 2H), 1.48 (s, 9H) | null | [('t', ['8.0Hz'], '1H', 7.31, 7.31), ('dd', ['10.3Hz', '2.0Hz'], '1H', 6.98, 6.98), ('dd', ['8.3Hz', '2.1Hz'], '1H', 6.92, 6.92), ('brs', [], '2H', 4.24, 4.24), ('brt', ['12.8Hz'], '2H', 2.78, 2.78), ('tt', ['12.2Hz', '3.6Hz'], '1H', 2.62, 2.62), ('d', ['13.1Hz'], '2H', 1.8, 1.8), ('qd', ['12.7Hz', '4.3Hz'], '2H', 1.56... | 21 | 7 | 21 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)c(F)c2)CC1 | 84 | 84 | [0.11551012 0.23281252 0.28586858 0.30546876] | [0.1132353 0.32597659 0.88465084 0.72421881] | 13C NMR | 126 MHz | CDCl3 | 158.2 (d, J = 248.4 Hz), 154.9, 146.9 (d, J = 6.1 Hz), 130.6, 123.3 (d, J = 3.4 Hz), 118.7 (d, J = 17.7 Hz), 115.1 (d, J = 20.9 Hz), 79.8, 44.3 (br), 42.2, 42.2, 33.1, 28.6 | null | [(158.2, 'd', 248.4), (154.9, None, None), (146.9, 'd', 6.1), (130.6, None, None), (123.3, 'd', 3.4), (118.7, 'd', 17.7), (115.1, 'd', 20.9), (79.8, None, None), (44.3, None, None), (42.2, None, None), (42.2, None, None), (33.1, None, None), (28.6, None, None)] | 16 | 12 | 13 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2cc(F)cc(F)c2)CC1 | 84 | 84 | [0.11551012 0.7414063 0.28232998 0.83203133] | [0.1132353 0.85234378 0.8856618 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 6.71 (d, J = 7.8 Hz, 2H), 6.68-6.01 (m, 1H), 4.46-4.10 (m, 2H), 2.78 (br dd, J = 12.1, 12.1 Hz, 2H), 2.64 (tt, J = 12.1, 3.3 Hz, 1H), 1.81 (d, J = 12.4 Hz, 2H), 1.62-1.52 (m, 2H), 1.48 (s, 9H) | null | [('d', ['7.8Hz'], '2H', 6.71, 6.71), ('m', [], '1H', 6.68, 6.01), ('m', [], '2H', 4.46, 4.1), ('brdd', ['12.1Hz', '12.1Hz'], '2H', 2.78, 2.78), ('tt', ['12.1Hz', '3.3Hz'], '1H', 2.64, 2.64), ('d', ['12.4Hz'], '2H', 1.81, 1.81), ('m', [], '2H', 1.62, 1.52), ('s', [], '9H', 1.48, 1.48)] | 21 | 6 | 21 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2cc(F)cc(F)c2)CC1 | 84 | 84 | [0.11551012 0.7414063 0.28232998 0.83203133] | [0.1132353 0.85234378 0.8856618 0.89921878] | 13C NMR | 126 MHz | CDCl3 | 163.2 (dd, J = 248.0, 12.9 Hz), 154.9, 149.8 (t, J = 8.4 Hz), 109.8 (m), 101.9 (t, J = 25.4), 79.8, 44.3 (br), 42.6, 33.0, 28.6 | null | [(163.2, 'dd', [248.0, 12.9]), (154.9, None, None), (149.8, 't', 8.4), (109.8, None, None), (101.9, 't', 25.4), (79.8, None, None), (44.3, None, None), (42.6, None, None), (33.0, None, None), (28.6, None, None)] | 16 | 10 | 10 |
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