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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(F)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 6 | 6 | [0.15105939 0.20820313 0.333601 0.27929689] | [0.14802163 0.2982422 0.84836274 0.56093751] | 13C NMR | 101 MHz | CDCl3 | 163.5 (d, 1JC-F = 250.8 Hz), 145.5, 145.4, 136.7, 135.3, 133.8 (d, 3JC-F = 8.6 Hz), 131.2, 129.6, 126.9, 126.1, 125.4 (d, 4JC-F = 3.6 Hz), 124.7, 120.1, 119.9 (t, 1JC-F = 278.9 Hz), 115.8, 114.6 (d, 2JC-F = 21.9 Hz), 106.7 (t, 3JC-F = 3.4 Hz), 21.6 | null | [(163.5, 'd', 250.8), (145.5, None, None), (145.4, None, None), (136.7, None, None), (135.3, None, None), (133.8, 'd', 8.6), (131.2, None, None), (129.6, None, None), (126.9, None, None), (126.1, None, None), (125.4, 'd', 3.6), (124.7, None, None), (120.1, None, None), (119.9, 't', 278.9), (115.8, None, None), (114.6, ... | 22 | 18 | 18 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(F)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 6 | 6 | [0.15105939 0.20820313 0.333601 0.27929689] | [0.14802163 0.2982422 0.84836274 0.56093751] | 19F NMR | 376 MHz | CDCl3 | -91.0 (s),-110.9 (s) | null | [(-91.0, None, None), (-110.9, None, None)] | 3 | 2 | 2 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(C(F)(F)F)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 6 | 6 | [0.15078323 0.60703127 0.35182752 0.67734381] | [0.14802163 0.69609378 0.84946742 0.90546879] | 1H NMR | 400 MHz | CDCl3 | 8.37 (dd, J = 8.4, 0.9 Hz, 1H), 7.75 (d, J = 7.8 Hz, 1H), 7.70 (d, J = 8.1 Hz, 2H), 7.53-7.40 (m, 4H), 7.37-7.30 (m, 2H), 7.13 (d, J = 8.2 Hz, 2H), 6.55 (t, J = 56.5 Hz, 1H), 2.35 (s, 3H) | null | [('dd', ['8.4Hz', '0.9Hz'], '1H', 8.37, 8.37), ('d', ['7.8Hz'], '1H', 7.75, 7.75), ('d', ['8.1Hz'], '2H', 7.7, 7.7), ('m', [], '4H', 7.53, 7.4), ('m', [], '2H', 7.37, 7.3), ('d', ['8.2Hz'], '2H', 7.13, 7.13), ('t', ['56.5Hz'], '1H', 6.55, 6.55), ('s', [], '3H', 2.35, 2.35)] | 16 | 10 | 16 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(C(F)(F)F)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 6 | 6 | [0.15078323 0.60703127 0.35182752 0.67734381] | [0.14802163 0.69609378 0.84946742 0.90546879] | 13C NMR | 101 MHz | CDCl3 | 145.6, 144.8, 136.8, 135.0, 133.3, 132.2, 131.5, 131.2, 129.7, 126.9, 126.4, 124.9, 124.3 (q, 3JC-F = 3.9 Hz), 124.0 (q, 1JC-F = 273.6 Hz), 120.3, 119.6 (t, 1JC-F = 279.2 Hz), 115.8, 107.3, 21.6 | null | [(145.6, None, None), (144.8, None, None), (136.8, None, None), (135.0, None, None), (133.3, None, None), (132.2, None, None), (131.5, None, None), (131.2, None, None), (129.7, None, None), (126.9, None, None), (126.4, None, None), (124.9, None, None), (124.3, 'q', 3.9), (124.0, 'q', 273.6), (120.3, None, None), (119.6... | 23 | 19 | 19 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(C(F)(F)F)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 6 | 6 | [0.15078323 0.60703127 0.35182752 0.67734381] | [0.14802163 0.69609378 0.84946742 0.90546879] | 19F NMR | 376 MHz | CDCl3 | -62.6 (s),-91.0 (s) | null | [(-62.6, None, None), (-91.0, None, None)] | 5 | 2 | 2 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(C)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 7 | 7 | [0.15105939 0.15253907 0.34354273 0.22402345] | [0.14802163 0.24218752 0.85057205 0.45078127] | 1H NMR | 400 MHz | CDCl3 | 8.36 (d, J = 8.3 Hz, 1H), 7.72 (d, J = 7.7 Hz, 1H), 7.48-7.32 (m, 4H), 7.28-7.17 (m, 4H), 7.11 (d, J = 8.0 Hz, 2H), 6.52 (t, J = 56.8 Hz, 1H), 2.46 (s, 3H), 2.33 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.36, 8.36), ('d', ['7.7Hz'], '1H', 7.72, 7.72), ('m', [], '4H', 7.48, 7.32), ('m', [], '4H', 7.28, 7.17), ('d', ['8.0Hz'], '2H', 7.11, 7.11), ('t', ['56.8Hz'], '1H', 6.52, 6.52), ('s', [], '3H', 2.46, 2.46), ('s', [], '3H', 2.33, 2.33)] | 19 | 11 | 19 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(C)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 7 | 7 | [0.15105939 0.15253907 0.34354273 0.22402345] | [0.14802163 0.24218752 0.85057205 0.45078127] | 13C NMR | 101 MHz | CDCl3 | 146.8, 145.2, 139.6, 136.6, 135.3, 131.6, 131.4, 129.5, 128.1, 127.0, 126.6, 125.8, 124.6, 120.1 (t, 1JC-F = 278.6 Hz), 120.0, 115.8, 106.4, 21.6 | null | [(146.8, None, None), (145.2, None, None), (139.6, None, None), (136.6, None, None), (135.3, None, None), (131.6, None, None), (131.4, None, None), (129.5, None, None), (128.1, None, None), (127.0, None, None), (126.6, None, None), (125.8, None, None), (124.6, None, None), (120.1, 't', 278.6), (120.0, None, None), (115... | 23 | 19 | 18 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(C)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 7 | 7 | [0.15105939 0.15253907 0.34354273 0.22402345] | [0.14802163 0.24218752 0.85057205 0.45078127] | 19F NMR | 376 MHz | CDCl3 | -91.0 (s) | null | [(-91.0, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(OC)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 7 | 7 | [0.15036899 0.49609379 0.36011232 0.56640629] | [0.14802163 0.58593754 0.85278131 0.82031257] | 1H NMR | 400 MHz | CDCl3 | 8.37 (d, J = 8.3 Hz, 1H), 7.71 (d, J = 7.7 Hz, 1H), 7.46-7.42 (m, 1H), 7.40-7.36 (m, 1H), 7.35-7.29 (m, 2H), 7.27-7.20 (m, 2H), 7.14-7.05 (m, 2H), 6.95 (d, J = 8.8 Hz, 2H), 6.52 (t, J = 56.8 Hz, 1H), 3.88 (s, 3H), 2.31 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.37, 8.37), ('d', ['7.7Hz'], '1H', 7.71, 7.71), ('m', [], '1H', 7.46, 7.42), ('m', [], '1H', 7.4, 7.36), ('m', [], '2H', 7.35, 7.29), ('m', [], '2H', 7.27, 7.2), ('m', [], '2H', 7.14, 7.05), ('d', ['8.8Hz'], '2H', 6.95, 6.95), ('t', ['56.8Hz'], '1H', 6.52, 6.52), ('s', [], '3H', 3.88, 3.88), ('... | 19 | 11 | 19 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(OC)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 7 | 7 | [0.15036899 0.49609379 0.36011232 0.56640629] | [0.14802163 0.58593754 0.85278131 0.82031257] | 13C NMR | 101 MHz | CDCl3 | 160.5, 146.7, 145.2, 136.7, 135.3, 133.2, 131.4, 129.5, 127.0, 125.8, 124.6, 121.5, 120.1 (t, 1JC-F = 278.8 Hz), 119.9, 115.8, 112.8, 106.3 (t, 3JC-F = 3.5 Hz), 55.3, 21.6 | null | [(160.5, None, None), (146.7, None, None), (145.2, None, None), (136.7, None, None), (135.3, None, None), (133.2, None, None), (131.4, None, None), (129.5, None, None), (127.0, None, None), (125.8, None, None), (124.6, None, None), (121.5, None, None), (120.1, 't', 278.8), (119.9, None, None), (115.8, None, None), (112... | 23 | 19 | 19 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(OC)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 7 | 7 | [0.15036899 0.49609379 0.36011232 0.56640629] | [0.14802163 0.58593754 0.85278131 0.82031257] | 19F NMR | 376 MHz | CDCl3 | -91.0 (s) | null | [(-91.0, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccsc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 8 | 8 | [0.15105939 0.09726563 0.29742406 0.16835939] | [0.1474693 0.18671876 0.84891508 0.39492189] | 1H NMR | 400 MHz | CDCl3 | 8.41 (d, J = 8.3 Hz, 1H), 7.75 (d, J = 7.7 Hz, 1H), 7.52-7.33 (m, 6H), 7.24-7.09 (m, 3H), 6.59 (t, J = 56.7 Hz, 1H), 2.36 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.41, 8.41), ('d', ['7.7Hz'], '1H', 7.75, 7.75), ('m', [], '6H', 7.52, 7.33), ('m', [], '3H', 7.24, 7.09), ('t', ['56.7Hz'], '1H', 6.59, 6.59), ('s', [], '3H', 2.36, 2.36)] | 15 | 11 | 15 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccsc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 8 | 8 | [0.15105939 0.09726563 0.29742406 0.16835939] | [0.1474693 0.18671876 0.84891508 0.39492189] | 13C NMR | 101 MHz | CDCl3 | 145.3, 141.6, 136.8, 135.2, 131.3, 131.0, 129.6, 129.0, 128.9, 126.9, 126.0, 124.6, 124.1, 120.0 (t, 1JC-F = 278.8 Hz), 115.8, 106.8 (t, 3JC-F = 3.4 Hz), 21.6 | null | [(145.3, None, None), (141.6, None, None), (136.8, None, None), (135.2, None, None), (131.3, None, None), (131.0, None, None), (129.6, None, None), (129.0, None, None), (128.9, None, None), (126.9, None, None), (126.0, None, None), (124.6, None, None), (124.1, None, None), (120.0, 't', 278.8), (115.8, None, None), (106... | 20 | 18 | 17 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccsc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 8 | 8 | [0.15105939 0.09726563 0.29742406 0.16835939] | [0.1474693 0.18671876 0.84891508 0.39492189] | 19F NMR | 376 MHz | CDCl3 | -91.1 (s) | null | [(-91.1, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(CCCC)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 8 | 8 | [0.15105939 0.43984376 0.30681348 0.51015626] | [0.1474693 0.52890627 0.84891508 0.76328131] | 1H NMR | 400 MHz | CDCl3 | 8.19-8.15 (m, 1H), 7.64-7.60 (m, 3H), 7.36-7.28 (m, 2H), 7.19 (d, J = 8.0 Hz, 2H), 6.62 (t, J = 56.9 Hz, 1H), 3.29-3.18 (m, 2H), 2.34 (s, 3H), 1.73-1.65 (m, 2H), 1.49-1.40 (m, 2H), 0.96 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 8.19, 8.15), ('m', [], '3H', 7.64, 7.6), ('m', [], '2H', 7.36, 7.28), ('d', ['8.0Hz'], '2H', 7.19, 7.19), ('t', ['56.9Hz'], '1H', 6.62, 6.62), ('m', [], '2H', 3.29, 3.18), ('s', [], '3H', 2.34, 2.34), ('m', [], '2H', 1.73, 1.65), ('m', [], '2H', 1.49, 1.4), ('t', ['7.3Hz'], '3H', 0.96, 0.96)] | 21 | 12 | 21 |
10.1021_acs.orglett.3c01095 | S(c1c(CCCC)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 8 | 8 | [0.15105939 0.43984376 0.30681348 0.51015626] | [0.1474693 0.52890627 0.84891508 0.76328131] | 13C NMR | 101 MHz | CDCl3 | 149.4, 145.2, 136.2, 135.7, 131.3, 130.0, 126.3, 125.1, 124.3, 120.4 (t, 1JC-F = 278.2 Hz), 119.4, 115.0, 104.2 (t, 3JC-F = 3.8 Hz), 33.2, 27.0, 22.8, 21.6, 13.8 | null | [(149.4, None, None), (145.2, None, None), (136.2, None, None), (135.7, None, None), (131.3, None, None), (130.0, None, None), (126.3, None, None), (125.1, None, None), (124.3, None, None), (120.4, 't', 278.2), (119.4, None, None), (115.0, None, None), (104.2, 't', 3.8), (33.2, None, None), (27.0, None, None), (22.8, N... | 20 | 18 | 18 |
10.1021_acs.orglett.3c01095 | S(c1c(CCCC)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)F | 8 | 8 | [0.15105939 0.43984376 0.30681348 0.51015626] | [0.1474693 0.52890627 0.84891508 0.76328131] | 19F NMR | 376 MHz | CDCl3 | -90.8 (s) | null | [(-90.8, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(C)(=O)=O)c2ccccc12)C(F)F | 9 | 9 | [0.15050707 0.31953126 0.30681348 0.38984376] | [0.14802163 0.40820316 0.85057205 0.58945315] | 1H NMR | 400 MHz | CDCl3 | 8.19-8.12 (m, 1H), 7.87-7.80 (m, 1H), 7.53-7.43 (m, 7H), 6.64 (t, J = 56.6 Hz, 1H), 2.96 (s, 3H) | null | [('m', [], '1H', 8.19, 8.12), ('m', [], '1H', 7.87, 7.8), ('m', [], '7H', 7.53, 7.43), ('t', ['56.6Hz'], '1H', 6.64, 6.64), ('s', [], '3H', 2.96, 2.96)] | 13 | 9 | 13 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(C)(=O)=O)c2ccccc12)C(F)F | 9 | 9 | [0.15050707 0.31953126 0.30681348 0.38984376] | [0.14802163 0.40820316 0.85057205 0.58945315] | 13C NMR | 101 MHz | CDCl3 | 146.3, 136.2, 131.3, 131.2, 129.7, 129.5, 127.8, 126.2, 124.9, 120.4, 120.0 (t, 1JC-F = 279.0 Hz), 115.0, 106.3, 41.7 | null | [(146.3, None, None), (136.2, None, None), (131.3, None, None), (131.2, None, None), (129.7, None, None), (129.5, None, None), (127.8, None, None), (126.2, None, None), (124.9, None, None), (120.4, None, None), (120.0, 't', 279.0), (115.0, None, None), (106.3, None, None), (41.7, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(C)(=O)=O)c2ccccc12)C(F)F | 9 | 9 | [0.15050707 0.31953126 0.30681348 0.38984376] | [0.14802163 0.40820316 0.85057205 0.58945315] | 19F NMR | 376 MHz | CDCl3 | -90.9 (s) | null | [(-90.9, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12)C(F)F | 10 | 10 | [0.15105939 0.2046875 0.27229351 0.31914065] | [0.14802163 0.33476565 0.85057205 0.5417969 ] | 1H NMR | 400 MHz | CDCl3 | 8.20 (d, J = 8.3 Hz, 1H), 7.55 (d, J = 7.7 Hz, 1H), 7.34-7.18 (m, 8H), 7.16-7.06 (m, 4H), 6.34 (t, J = 56.7 Hz, 1H) | null | [('d', ['8.3Hz'], '1H', 8.2, 8.2), ('d', ['7.7Hz'], '1H', 7.55, 7.55), ('m', [], '8H', 7.34, 7.18), ('m', [], '4H', 7.16, 7.06), ('t', ['56.7Hz'], '1H', 6.34, 6.34)] | 15 | 11 | 15 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12)C(F)F | 10 | 10 | [0.15105939 0.2046875 0.27229351 0.31914065] | [0.14802163 0.33476565 0.85057205 0.5417969 ] | 13C NMR | 101 MHz | CDCl3 | 146.5, 138.2, 136.7, 134.1, 131.8, 131.3, 129.6, 129.4, 129.0, 127.4, 126.9, 126.1, 124.8, 120.1, 120.0 (t, 1JC-F = 279.0 Hz), 115.7, 106.7 (t, 3JC-F = 3.5 Hz) | null | [(146.5, None, None), (138.2, None, None), (136.7, None, None), (134.1, None, None), (131.8, None, None), (131.3, None, None), (129.6, None, None), (129.4, None, None), (129.0, None, None), (127.4, None, None), (126.9, None, None), (126.1, None, None), (124.8, None, None), (120.1, None, None), (120.0, 't', 279.0), (115... | 21 | 17 | 17 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12)C(F)F | 10 | 10 | [0.15105939 0.2046875 0.27229351 0.31914065] | [0.14802163 0.33476565 0.85057205 0.5417969 ] | 19F NMR | 376 MHz | CDCl3 | -90.9 (s) | null | [(-90.9, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2C)c2ccccc12)C(F)F | 10 | 10 | [0.15078323 0.58515629 0.28941541 0.69921882] | [0.14691699 0.71406254 0.84836274 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 8.33 (d, J = 8.1 Hz, 1H), 7.81 (d, J = 7.6 Hz, 1H), 7.49-7.37 (m, 2H), 7.36-7.27 (m, 2H), 7.19 (t, J = 7.6 Hz, 2H), 7.11 (dd, J = 7.7, 3.6 Hz, 2H), 7.01 (d, J = 7.6 Hz, 2H), 6.90 (t, J = 7.7 Hz, 1H), 6.56 (t, J = 56.8 Hz, 1H), 2.10 (s, 3H) | null | [('d', ['8.1Hz'], '1H', 8.33, 8.33), ('d', ['7.6Hz'], '1H', 7.81, 7.81), ('m', [], '2H', 7.49, 7.37), ('m', [], '2H', 7.36, 7.27), ('t', ['7.6Hz'], '2H', 7.19, 7.19), ('dd', ['7.7Hz', '3.6Hz'], '2H', 7.11, 7.11), ('d', ['7.6Hz'], '2H', 7.01, 7.01), ('t', ['7.7Hz'], '1H', 6.9, 6.9), ('t', ['56.8Hz'], '1H', 6.56, 6.56), ... | 17 | 13 | 17 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2C)c2ccccc12)C(F)F | 10 | 10 | [0.15078323 0.58515629 0.28941541 0.69921882] | [0.14691699 0.71406254 0.84836274 0.89531253] | 13C NMR | 101 MHz | CDCl3 | 145.9, 137.94, 137.89, 137.4, 133.7, 132.3, 131.8, 130.1, 129.5, 129.2, 128.6, 127.3, 126.1, 125.9, 124.2, 120.2, 120.0 (t, 1JC-F = 278.9 Hz), 115.7, 105.1 (t, 3JC-F = 3.5 Hz), 19.5 | null | [(145.9, None, None), (137.94, None, None), (137.89, None, None), (137.4, None, None), (133.7, None, None), (132.3, None, None), (131.8, None, None), (130.1, None, None), (129.5, None, None), (129.2, None, None), (128.6, None, None), (127.3, None, None), (126.1, None, None), (125.9, None, None), (124.2, None, None), (1... | 22 | 20 | 20 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2C)c2ccccc12)C(F)F | 10 | 10 | [0.15078323 0.58515629 0.28941541 0.69921882] | [0.14691699 0.71406254 0.84836274 0.89531253] | 19F NMR | 376 MHz | CDCl3 | -91.0 (s) | null | [(-91.0, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)C(F)F | 11 | 11 | [0.15105939 0.17548829 0.28140679 0.3121094 ] | [0.14857395 0.32519531 0.84891508 0.53437504] | 1H NMR | 400 MHz | CDCl3 | 8.39 (dd, J = 8.3, 1.1 Hz, 1H), 7.75 (d, J = 7.7 Hz, 1H), 7.53-7.38 (m, 7H), 7.32 (dt, J = 7.0, 1.4 Hz, 2H), 6.81-6.73 (m, 2H), 6.54 (t, J = 56.8 Hz, 1H), 3.79 (s, 3H) | null | [('dd', ['8.3Hz', '1.1Hz'], '1H', 8.39, 8.39), ('d', ['7.7Hz'], '1H', 7.75, 7.75), ('m', [], '7H', 7.53, 7.38), ('dt', ['7.0Hz', '1.4Hz'], '2H', 7.32, 7.32), ('m', [], '2H', 6.81, 6.73), ('t', ['56.8Hz'], '1H', 6.54, 6.54), ('s', [], '3H', 3.79, 3.79)] | 17 | 11 | 17 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)C(F)F | 11 | 11 | [0.15105939 0.17548829 0.28140679 0.3121094 ] | [0.14857395 0.32519531 0.84891508 0.53437504] | 13C NMR | 101 MHz | CDCl3 | 163.9, 146.5, 136.6, 131.8, 131.3, 129.8, 129.6, 129.5, 129.3, 127.3, 125.9, 124.6, 120.1 (t, 1JC-F = 278.9 Hz), 120.0, 115.7, 114.1, 106.3 (t, 3JC-F = 3.5 Hz), 55.7 | null | [(163.9, None, None), (146.5, None, None), (136.6, None, None), (131.8, None, None), (131.3, None, None), (129.8, None, None), (129.6, None, None), (129.5, None, None), (129.3, None, None), (127.3, None, None), (125.9, None, None), (124.6, None, None), (120.1, 't', 278.9), (120.0, None, None), (115.7, None, None), (114... | 22 | 18 | 18 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)C(F)F | 11 | 11 | [0.15105939 0.17548829 0.28140679 0.3121094 ] | [0.14857395 0.32519531 0.84891508 0.53437504] | 19F NMR | 376 MHz | CDCl3 | -91.0 (s) | null | [(-91.0, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(Br)cc2)c2ccccc12)C(F)F | 11 | 11 | [0.15105939 0.57421879 0.30515654 0.71015629] | [0.1474693 0.72421881 0.85057205 0.90546879] | 1H NMR | 400 MHz | CDCl3 | 8.34 (d, J = 8.3 Hz, 1H), 7.75 (d, J = 7.7 Hz, 1H), 7.53-7.40 (m, 7H), 7.35-7.23 (m, 4H), 6.54 (t, J = 56.7 Hz, 1H) | null | [('d', ['8.3Hz'], '1H', 8.34, 8.34), ('d', ['7.7Hz'], '1H', 7.75, 7.75), ('m', [], '7H', 7.53, 7.4), ('m', [], '4H', 7.35, 7.23), ('t', ['56.7Hz'], '1H', 6.54, 6.54)] | 14 | 10 | 14 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(Br)cc2)c2ccccc12)C(F)F | 11 | 11 | [0.15105939 0.57421879 0.30515654 0.71015629] | [0.1474693 0.72421881 0.85057205 0.90546879] | 13C NMR | 101 MHz | CDCl3 | 146.4, 137.0, 136.6, 132.3, 131.8, 131.4, 129.7, 129.5, 129.3, 128.4, 127.5, 126.2, 125.0, 120.3, 119.8 (t, 1JC-F = 279.2 Hz), 115.7, 107.2 (t, 3JC-F = 3.4 Hz) | null | [(146.4, None, None), (137.0, None, None), (136.6, None, None), (132.3, None, None), (131.8, None, None), (131.4, None, None), (129.7, None, None), (129.5, None, None), (129.3, None, None), (128.4, None, None), (127.5, None, None), (126.2, None, None), (125.0, None, None), (120.3, None, None), (119.8, 't', 279.2), (115... | 21 | 17 | 17 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(Br)cc2)c2ccccc12)C(F)F | 11 | 11 | [0.15105939 0.57421879 0.30515654 0.71015629] | [0.1474693 0.72421881 0.85057205 0.90546879] | 19F NMR | 376 MHz | CDCl3 | -90.9 (s) | null | [(-90.9, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(C(=O)OCc2ccccc2)c2ccccc12)C(F)F | 12 | 12 | [0.15105939 0.15234375 0.27118888 0.22421875] | [0.1474693 0.24257814 0.85001971 0.47578129] | 1H NMR | 400 MHz | CDCl3 | 8.25-8.20 (m, 1H), 7.81-7.76 (m, 1H), 7.45-7.35 (m, 5H), 7.35-7.31 (m, 2H), 7.31-7.24 (m, 3H), 7.03 (dd, J = 7.7, 1.8 Hz, 2H), 6.62 (t, J = 56.9 Hz, 1H), 5.16 (s, 2H) | null | [('m', [], '1H', 8.25, 8.2), ('m', [], '1H', 7.81, 7.76), ('m', [], '5H', 7.45, 7.35), ('m', [], '2H', 7.35, 7.31), ('m', [], '3H', 7.31, 7.24), ('dd', ['7.7Hz', '1.8Hz'], '2H', 7.03, 7.03), ('t', ['56.9Hz'], '1H', 6.62, 6.62), ('s', [], '2H', 5.16, 5.16)] | 17 | 12 | 17 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(C(=O)OCc2ccccc2)c2ccccc12)C(F)F | 12 | 12 | [0.15105939 0.15234375 0.27118888 0.22421875] | [0.1474693 0.24257814 0.85001971 0.47578129] | 13C NMR | 101 MHz | CDCl3 | 150.8, 145.8, 136.1, 134.0, 131.9, 131.0, 130.0, 128.7, 128.61, 128.57, 128.49, 127.7, 125.8, 124.1, 120.3 (t, 1JC-F = 278.6 Hz), 119.8, 115.5, 104.9 (t, 3JC-F = 3.5 Hz), 69.2 | null | [(150.8, None, None), (145.8, None, None), (136.1, None, None), (134.0, None, None), (131.9, None, None), (131.0, None, None), (130.0, None, None), (128.7, None, None), (128.61, None, None), (128.57, None, None), (128.49, None, None), (127.7, None, None), (125.8, None, None), (124.1, None, None), (120.3, 't', 278.6), (... | 23 | 19 | 19 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(C(=O)OCc2ccccc2)c2ccccc12)C(F)F | 12 | 12 | [0.15105939 0.15234375 0.27118888 0.22421875] | [0.1474693 0.24257814 0.85001971 0.47578129] | 19F NMR | 376 MHz | CDCl3 | -91.0 (s) | null | [(-91.0, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc12)C(F)F | 12 | 12 | [0.15105939 0.55078129 0.27146503 0.62265631] | [0.14802163 0.63984379 0.84946742 0.87578128] | 1H NMR | 400 MHz | CDCl3 | 7.61 (d, J = 7.5 Hz, 3H), 7.51 (d, J = 8.4 Hz, 1H), 7.28-7.22 (m, 8H), 7.21-7.12 (m, 3H), 7.12-7.07 (m, 2H), 6.47 (t, J = 56.9 Hz, 1H), 4.49 (d, J = 5.9 Hz, 2H), 3.80 (t, J = 5.8 Hz, 1H) | null | [('d', ['7.5Hz'], '3H', 7.61, 7.61), ('d', ['8.4Hz'], '1H', 7.51, 7.51), ('m', [], '8H', 7.28, 7.22), ('m', [], '3H', 7.21, 7.12), ('m', [], '2H', 7.12, 7.07), ('t', ['56.9Hz'], '1H', 6.47, 6.47), ('d', ['5.9Hz'], '2H', 4.49, 4.49), ('t', ['5.8Hz'], '1H', 3.8, 3.8)] | 21 | 14 | 21 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc12)C(F)F | 12 | 12 | [0.15105939 0.55078129 0.27146503 0.62265631] | [0.14802163 0.63984379 0.84946742 0.87578128] | 13C NMR | 101 MHz | CDCl3 | 151.0, 145.9, 143.1, 141.4, 135.8, 131.7, 131.0, 130.1, 128.9, 128.0, 127.8, 127.3, 125.8, 124.8, 124.1, 120.3 (t, 1JC-F = 278.6 Hz), 120.2, 119.8, 115.5, 105.0 (t, 3JC-F = 3.5 Hz), 69.1, 46.6 | null | [(151.0, None, None), (145.9, None, None), (143.1, None, None), (141.4, None, None), (135.8, None, None), (131.7, None, None), (131.0, None, None), (130.1, None, None), (128.9, None, None), (128.0, None, None), (127.8, None, None), (127.3, None, None), (125.8, None, None), (124.8, None, None), (124.1, None, None), (120... | 30 | 22 | 22 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc12)C(F)F | 12 | 12 | [0.15105939 0.55078129 0.27146503 0.62265631] | [0.14802163 0.63984379 0.84946742 0.87578128] | 19F NMR | 376 MHz | CDCl3 | -90.9 (s) | null | [(-90.9, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)oc2ccccc12)C(F)F | 13 | 13 | [0.15105939 0.09677735 0.27201737 0.14951172] | [0.1474693 0.16796877 0.84781045 0.34843753] | 1H NMR | 400 MHz | CDCl3 | 8.27-8.18 (m, 2H), 7.76-7.68 (m, 1H), 7.58-7.39 (m, 4H), 7.40-7.29 (m, 2H), 6.79 (t, J = 56.7 Hz, 1H) | null | [('m', [], '2H', 8.27, 8.18), ('m', [], '1H', 7.76, 7.68), ('m', [], '4H', 7.58, 7.39), ('m', [], '2H', 7.4, 7.29), ('t', ['56.7Hz'], '1H', 6.79, 6.79)] | 10 | 8 | 10 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)oc2ccccc12)C(F)F | 13 | 13 | [0.15105939 0.09677735 0.27201737 0.14951172] | [0.1474693 0.16796877 0.84781045 0.34843753] | 13C NMR | 101 MHz | CDCl3 | 159.0, 153.7, 131.4, 129.9, 129.3, 128.6, 127.8, 125.6, 123.9, 120.6 (t, 1JC-F = 278.9 Hz), 120.2, 111.4, 98.7 (t, 3JC-F = 3.8 Hz) | null | [(159.0, None, None), (153.7, None, None), (131.4, None, None), (129.9, None, None), (129.3, None, None), (128.6, None, None), (127.8, None, None), (125.6, None, None), (123.9, None, None), (120.6, 't', 278.9), (120.2, None, None), (111.4, None, None), (98.7, 't', 3.8)] | 15 | 13 | 13 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)oc2ccccc12)C(F)F | 13 | 13 | [0.15105939 0.09677735 0.27201737 0.14951172] | [0.1474693 0.16796877 0.84781045 0.34843753] | 19F NMR | 376 MHz | CDCl3 | -90.6 (s) | null | [(-90.6, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)oc2ccc(C)cc12)C(F)F | 13 | 13 | [0.15105939 0.39296876 0.31067973 0.44609378] | [0.1474693 0.46406251 0.84946742 0.67187507] | 1H NMR | 400 MHz | CDCl3 | 8.27-8.19 (m, 2H), 7.52-7.45 (m, 3H), 7.45-7.39 (m, 2H), 7.17 (dd, J = 8.4, 1.8 Hz, 1H), 6.80 (t, J = 56.8 Hz, 1H), 2.48 (s, 3H) | null | [('m', [], '2H', 8.27, 8.19), ('m', [], '3H', 7.52, 7.45), ('m', [], '2H', 7.45, 7.39), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.17, 7.17), ('t', ['56.8Hz'], '1H', 6.8, 6.8), ('s', [], '3H', 2.48, 2.48)] | 12 | 8 | 12 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)oc2ccc(C)cc12)C(F)F | 13 | 13 | [0.15105939 0.39296876 0.31067973 0.44609378] | [0.1474693 0.46406251 0.84946742 0.67187507] | 13C NMR | 101 MHz | CDCl3 | 159.0, 152.2, 133.6, 131.4, 129.7, 129.4, 128.6, 127.7, 126.9, 120.7 (t, 1JC-F = 278.9 Hz), 119.8, 110.9, 98.4 (t, 3JC-F = 3.8 Hz), 21.5 | null | [(159.0, None, None), (152.2, None, None), (133.6, None, None), (131.4, None, None), (129.7, None, None), (129.4, None, None), (128.6, None, None), (127.7, None, None), (126.9, None, None), (120.7, 't', 278.9), (119.8, None, None), (110.9, None, None), (98.4, 't', 3.8), (21.5, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)oc2ccc(C)cc12)C(F)F | 13 | 13 | [0.15105939 0.39296876 0.31067973 0.44609378] | [0.1474693 0.46406251 0.84946742 0.67187507] | 19F NMR | 376 MHz | CDCl3 | -90.7 (s) | null | [(-90.7, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | COC(=O)c1ccc2oc(-c3ccccc3)c(SC(F)F)c2c1 | 13 | 13 | [0.15133554 0.71718751 0.34022882 0.77031253] | [0.14691699 0.78867193 0.84836274 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 8.44 (s, 1H), 8.25 (dd, J = 8.1, 1.5 Hz, 2H), 8.10 (dd, J = 8.6, 1.7 Hz, 1H), 7.57 (d, J = 8.6 Hz, 1H), 7.55-7.44 (m, 3H), 6.85 (t, J = 56.5 Hz, 1H), 3.97 (s, 3H) | null | [('s', [], '1H', 8.44, 8.44), ('dd', ['8.1Hz', '1.5Hz'], '2H', 8.25, 8.25), ('dd', ['8.6Hz', '1.7Hz'], '1H', 8.1, 8.1), ('d', ['8.6Hz'], '1H', 7.57, 7.57), ('m', [], '3H', 7.55, 7.44), ('t', ['56.5Hz'], '1H', 6.85, 6.85), ('s', [], '3H', 3.97, 3.97)] | 12 | 8 | 12 |
10.1021_acs.orglett.3c01095 | COC(=O)c1ccc2oc(-c3ccccc3)c(SC(F)F)c2c1 | 13 | 13 | [0.15133554 0.71718751 0.34022882 0.77031253] | [0.14691699 0.78867193 0.84836274 0.91406257] | 13C NMR | 101 MHz | CDCl3 | 166.9, 160.4, 156.2, 131.6, 130.3, 128.8, 128.7, 127.9, 127.3, 126.3, 122.6, 120.1 (t, 1JC-F = 279.5 Hz), 111.4, 99.0 (t, 3JC-F = 3.8 Hz), 52.3 | null | [(166.9, None, None), (160.4, None, None), (156.2, None, None), (131.6, None, None), (130.3, None, None), (128.8, None, None), (128.7, None, None), (127.9, None, None), (127.3, None, None), (126.3, None, None), (122.6, None, None), (120.1, 't', 279.5), (111.4, None, None), (99.0, 't', 3.8), (52.3, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.3c01095 | COC(=O)c1ccc2oc(-c3ccccc3)c(SC(F)F)c2c1 | 13 | 13 | [0.15133554 0.71718751 0.34022882 0.77031253] | [0.14691699 0.78867193 0.84836274 0.91406257] | 19F NMR | 376 MHz | CDCl3 | -90.8 (s) | null | [(-90.8, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2Cl)oc2ccccc12)C(F)F | 14 | 14 | [0.15078323 0.20859375 0.305985 0.27890627] | [0.14691699 0.29765626 0.84836274 0.47890626] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.80 (m, 1H), 7.63-7.57 (m, 3H), 7.50-7.38 (m, 4H), 6.78 (t, J = 56.8 Hz, 1H) | null | [('m', [], '1H', 7.86, 7.8), ('m', [], '3H', 7.63, 7.57), ('m', [], '4H', 7.5, 7.38), ('t', ['56.8Hz'], '1H', 6.78, 6.78)] | 9 | 9 | 9 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2Cl)oc2ccccc12)C(F)F | 14 | 14 | [0.15078323 0.20859375 0.305985 0.27890627] | [0.14691699 0.29765626 0.84836274 0.47890626] | 13C NMR | 101 MHz | CDCl3 | 158.7, 154.6, 134.6, 132.8, 131.5, 130.2, 129.9, 128.4, 126.6, 125.8, 124.0, 120.5, 120.3 (t, 1JC-F = 278.5 Hz), 111.8, 102.7 (t, 3JC-F = 3.8 Hz) | null | [(158.7, None, None), (154.6, None, None), (134.6, None, None), (132.8, None, None), (131.5, None, None), (130.2, None, None), (129.9, None, None), (128.4, None, None), (126.6, None, None), (125.8, None, None), (124.0, None, None), (120.5, None, None), (120.3, 't', 278.5), (111.8, None, None), (102.7, 't', 3.8)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2Cl)oc2ccccc12)C(F)F | 14 | 14 | [0.15078323 0.20859375 0.305985 0.27890627] | [0.14691699 0.29765626 0.84836274 0.47890626] | 19F NMR | 376 MHz | CDCl3 | -90.4 (s) | null | [(-90.4, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccc(C)c2)oc2ccccc12)C(F)F | 14 | 14 | [0.15078323 0.52265629 0.32144995 0.57578127] | [0.14802163 0.59453128 0.85001971 0.80234381] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 7.8 Hz, 1H), 8.00 (s, 1H), 7.74-7.69 (m, 1H), 7.55-7.49 (m, 1H), 7.39-7.31 (m, 3H), 7.24 (d, J = 7.6 Hz, 1H), 6.78 (t, J = 56.7 Hz, 1H), 2.43 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 8.04, 8.04), ('s', [], '1H', 8.0, 8.0), ('m', [], '1H', 7.74, 7.69), ('m', [], '1H', 7.55, 7.49), ('m', [], '3H', 7.39, 7.31), ('d', ['7.6Hz'], '1H', 7.24, 7.24), ('t', ['56.7Hz'], '1H', 6.78, 6.78), ('s', [], '3H', 2.43, 2.43)] | 12 | 10 | 12 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccc(C)c2)oc2ccccc12)C(F)F | 14 | 14 | [0.15078323 0.52265629 0.32144995 0.57578127] | [0.14802163 0.59453128 0.85001971 0.80234381] | 13C NMR | 101 MHz | CDCl3 | 159.2, 153.7, 138.3, 131.4, 130.7, 129.2, 128.5, 128.4, 125.5, 125.1, 123.9, 120.7 (t, 1JC-F = 278.9 Hz), 120.2, 111.4, 98.6 (t, 3JC-F = 3.8 Hz), 21.6 | null | [(159.2, None, None), (153.7, None, None), (138.3, None, None), (131.4, None, None), (130.7, None, None), (129.2, None, None), (128.5, None, None), (128.4, None, None), (125.5, None, None), (125.1, None, None), (123.9, None, None), (120.7, 't', 278.9), (120.2, None, None), (111.4, None, None), (98.6, 't', 3.8), (21.6, ... | 16 | 16 | 16 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccc(C)c2)oc2ccccc12)C(F)F | 14 | 14 | [0.15078323 0.52265629 0.32144995 0.57578127] | [0.14802163 0.59453128 0.85001971 0.80234381] | 19F NMR | 376 MHz | CDCl3 | -90.5 (s) | null | [(-90.5, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(-c3ccccc3)cc2)oc2ccccc12)C(F)F | 14 | 15 | [0.15078323 0.84687504 0.34354273 0.90000006] | [0.14802163 0.09414063 0.84946742 0.30312501] | 1H NMR | 400 MHz | CDCl3 | 8.36 (d, J = 8.5 Hz, 2H), 7.76 (t, J = 8.7 Hz, 3H), 7.71-7.63 (m, 2H), 7.58 (dd, J = 6.6, 2.1 Hz, 1H), 7.50 (t, J = 7.5 Hz, 2H), 7.45-7.33 (m, 3H), 6.86 (t, J = 56.7 Hz, 1H) | null | [('d', ['8.5Hz'], '2H', 8.36, 8.36), ('t', ['8.7Hz'], '3H', 7.76, 7.76), ('m', [], '2H', 7.71, 7.63), ('dd', ['6.6Hz', '2.1Hz'], '1H', 7.58, 7.58), ('t', ['7.5Hz'], '2H', 7.5, 7.5), ('m', [], '3H', 7.45, 7.33), ('t', ['56.7Hz'], '1H', 6.86, 6.86)] | 14 | 10 | 14 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(-c3ccccc3)cc2)oc2ccccc12)C(F)F | 14 | 15 | [0.15078323 0.84687504 0.34354273 0.90000006] | [0.14802163 0.09414063 0.84946742 0.30312501] | 13C NMR | 101 MHz | CDCl3 | 158.7, 153.7, 142.5, 140.2, 131.5, 129.0, 128.18, 128.15, 127.9, 127.2, 127.1, 125.6, 123.9, 120.6 (t, 1JC-F = 279.0 Hz), 120.2, 111.4, 98.7 (t, 3JC-F = 3.9 Hz) | null | [(158.7, None, None), (153.7, None, None), (142.5, None, None), (140.2, None, None), (131.5, None, None), (129.0, None, None), (128.18, None, None), (128.15, None, None), (127.9, None, None), (127.2, None, None), (127.1, None, None), (125.6, None, None), (123.9, None, None), (120.6, 't', 279.0), (120.2, None, None), (1... | 21 | 17 | 17 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccc(-c3ccccc3)cc2)oc2ccccc12)C(F)F | 14 | 15 | [0.15078323 0.84687504 0.34354273 0.90000006] | [0.14802163 0.09414063 0.84946742 0.30312501] | 19F NMR | 376 MHz | CDCl3 | -90.5 (s) | null | [(-90.5, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccs2)oc2ccccc12)C(F)F | 15 | 15 | [0.15133554 0.34726565 0.29493861 0.39960938] | [0.14802163 0.41835939 0.85057205 0.62460943] | 1H NMR | 400 MHz | CDCl3 | 7.98 (dd, J = 3.8, 1.2 Hz, 1H), 7.75-7.66 (m, 1H), 7.56-7.47 (m, 2H), 7.41-7.32 (m, 2H), 7.18 (dd, J = 5.0, 3.8 Hz, 1H), 6.81 (t, J = 56.8 Hz, 1H) | null | [('dd', ['3.8Hz', '1.2Hz'], '1H', 7.98, 7.98), ('m', [], '1H', 7.75, 7.66), ('m', [], '2H', 7.56, 7.47), ('m', [], '2H', 7.41, 7.32), ('dd', ['5.0Hz', '3.8Hz'], '1H', 7.18, 7.18), ('t', ['56.8Hz'], '1H', 6.81, 6.81)] | 8 | 8 | 8 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccs2)oc2ccccc12)C(F)F | 15 | 15 | [0.15133554 0.34726565 0.29493861 0.39960938] | [0.14802163 0.41835939 0.85057205 0.62460943] | 13C NMR | 101 MHz | CDCl3 | 155.4, 153.7, 131.1, 130.9, 128.6, 128.4, 127.6, 125.5, 124.1, 120.5 (t, 1JC-F = 279.6 Hz), 119.9, 111.3, 97.2 (t, 3JC-F = 3.9 Hz) | null | [(155.4, None, None), (153.7, None, None), (131.1, None, None), (130.9, None, None), (128.6, None, None), (128.4, None, None), (127.6, None, None), (125.5, None, None), (124.1, None, None), (120.5, 't', 279.6), (119.9, None, None), (111.3, None, None), (97.2, 't', 3.9)] | 13 | 13 | 13 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccs2)oc2ccccc12)C(F)F | 15 | 15 | [0.15133554 0.34726565 0.29493861 0.39960938] | [0.14802163 0.41835939 0.85057205 0.62460943] | 19F NMR | 376 MHz | CDCl3 | -90.3 (s) | null | [(-90.3, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)sc2ccccc12)C(F)F | 15 | 15 | [0.15105939 0.67070315 0.27201737 0.72382817] | [0.1474693 0.74218757 0.84836274 0.89531253] | 1H NMR | 400 MHz | DMSO-d6 | 8.08 (dt, J = 7.9, 0.9 Hz, 1H), 8.04-7.97 (m, 1H), 7.75-7.66 (m, 2H), 7.61-7.47 (m, 5H), 7.32 (t, J = 55.4 Hz, 1H) | null | [('dt', ['7.9Hz', '0.9Hz'], '1H', 8.08, 8.08), ('m', [], '1H', 8.04, 7.97), ('m', [], '2H', 7.75, 7.66), ('m', [], '5H', 7.61, 7.47), ('t', ['55.4Hz'], '1H', 7.32, 7.32)] | 10 | 8 | 10 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)sc2ccccc12)C(F)F | 15 | 15 | [0.15105939 0.67070315 0.27201737 0.72382817] | [0.1474693 0.74218757 0.84836274 0.89531253] | 13C NMR | 101 MHz | DMSO-d6 | 152.2, 141.8, 137.7, 132.9, 130.4, 129.8, 129.1, 126.11, 126.06, 123.9, 123.1, 121.4 (t, 1JC-F = 276.7 Hz), 112.5 (t, 3JC-F = 2.7 Hz) | null | [(152.2, None, None), (141.8, None, None), (137.7, None, None), (132.9, None, None), (130.4, None, None), (129.8, None, None), (129.1, None, None), (126.11, None, None), (126.06, None, None), (123.9, None, None), (123.1, None, None), (121.4, 't', 276.7), (112.5, 't', 2.7)] | 15 | 13 | 13 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)sc2ccccc12)C(F)F | 15 | 15 | [0.15105939 0.67070315 0.27201737 0.72382817] | [0.1474693 0.74218757 0.84836274 0.89531253] | 19F NMR | 376 MHz | DMSO-d6 | -86.2 (s) | null | [(-86.2, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2C)sc2ccccc12)C(F)F | 16 | 16 | [0.15105939 0.15312501 0.30681348 0.22343751] | [0.1474693 0.24218752 0.85112439 0.45000003] | 1H NMR | 400 MHz | CDCl3 | 8.09 (d, J = 8.0 Hz, 1H), 7.89 (d, J = 8.0 Hz, 1H), 7.57-7.52 (m, 1H), 7.49-7.45 (m, 1H), 7.43-7.39 (m, 1H), 7.37-7.28 (m, 3H), 6.63 (t, J = 57.0 Hz, 1H), 2.25 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.09, 8.09), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('m', [], '1H', 7.57, 7.52), ('m', [], '1H', 7.49, 7.45), ('m', [], '1H', 7.43, 7.39), ('m', [], '3H', 7.37, 7.28), ('t', ['57.0Hz'], '1H', 6.63, 6.63), ('s', [], '3H', 2.25, 2.25)] | 12 | 10 | 12 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2C)sc2ccccc12)C(F)F | 16 | 16 | [0.15105939 0.15312501 0.30681348 0.22343751] | [0.1474693 0.24218752 0.85112439 0.45000003] | 13C NMR | 101 MHz | CDCl3 | 151.9, 140.8, 138.9, 137.6, 132.3, 131.2, 130.2, 129.4, 125.5, 125.4, 125.3, 123.5, 122.3, 120.4 (t, 1JC-F = 278.9 Hz), 114.8 (t, 3JC-F = 3.1 Hz), 20.2 | null | [(151.9, None, None), (140.8, None, None), (138.9, None, None), (137.6, None, None), (132.3, None, None), (131.2, None, None), (130.2, None, None), (129.4, None, None), (125.5, None, None), (125.4, None, None), (125.3, None, None), (123.5, None, None), (122.3, None, None), (120.4, 't', 278.9), (114.8, 't', 3.1), (20.2,... | 16 | 16 | 16 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2C)sc2ccccc12)C(F)F | 16 | 16 | [0.15105939 0.15312501 0.30681348 0.22343751] | [0.1474693 0.24218752 0.85112439 0.45000003] | 19F NMR | 376 MHz | CDCl3 | -90.4 (s) | null | [(-90.4, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccc(C)c2)sc2ccccc12)C(F)F | 16 | 16 | [0.15078323 0.49531254 0.32144995 0.54843752] | [0.14802163 0.56640629 0.84946742 0.77578126] | 1H NMR | 400 MHz | CDCl3 | 8.08 (d, J = 8.1 Hz, 1H), 7.86 (d, J = 7.9 Hz, 1H), 7.51 (d, J = 6.3 Hz, 3H), 7.44 (t, J = 7.6 Hz, 1H), 7.39 (t, J = 7.5 Hz, 1H), 7.28 (d, J = 7.7 Hz, 1H), 6.70 (t, J = 57.0 Hz, 1H), 2.46 (s, 3H) | null | [('d', ['8.1Hz'], '1H', 8.08, 8.08), ('d', ['7.9Hz'], '1H', 7.86, 7.86), ('d', ['6.3Hz'], '3H', 7.51, 7.51), ('t', ['7.6Hz'], '1H', 7.44, 7.44), ('t', ['7.5Hz'], '1H', 7.39, 7.39), ('d', ['7.7Hz'], '1H', 7.28, 7.28), ('t', ['57.0Hz'], '1H', 6.7, 6.7), ('s', [], '3H', 2.46, 2.46)] | 12 | 10 | 12 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccc(C)c2)sc2ccccc12)C(F)F | 16 | 16 | [0.15078323 0.49531254 0.32144995 0.54843752] | [0.14802163 0.56640629 0.84946742 0.77578126] | 13C NMR | 101 MHz | CDCl3 | 152.3, 141.6, 138.2, 138.1, 132.8, 130.9, 130.0, 128.38, 128.35, 127.3, 125.34, 125.31, 123.6, 122.2, 120.8 (t, 1JC-F = 278.7 Hz), 112.5 (t, 3JC-F = 3.1 Hz), 21.5 | null | [(152.3, None, None), (141.6, None, None), (138.2, None, None), (138.1, None, None), (132.8, None, None), (130.9, None, None), (130.0, None, None), (128.38, None, None), (128.35, None, None), (127.3, None, None), (125.34, None, None), (125.31, None, None), (123.6, None, None), (122.2, None, None), (120.8, 't', 278.7), ... | 16 | 16 | 17 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccc(C)c2)sc2ccccc12)C(F)F | 16 | 16 | [0.15078323 0.49531254 0.32144995 0.54843752] | [0.14802163 0.56640629 0.84946742 0.77578126] | 19F NMR | 376 MHz | CDCl3 | -90.6 (s) | null | [(-90.6, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)(F)F | 18 | 18 | [0.15105939 0.57812504 0.27256968 0.65000006] | [0.1474693 0.66796882 0.84891508 0.87656256] | 1H NMR | 400 MHz | CDCl3 | 8.38 (d, J = 8.3 Hz, 1H), 7.79-7.71 (m, 1H), 7.56-7.39 (m, 5H), 7.38-7.32 (m, 2H), 7.31-7.26 (m, 2H), 7.17-7.06 (m, 2H), 2.35 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.38, 8.38), ('m', [], '1H', 7.79, 7.71), ('m', [], '5H', 7.56, 7.39), ('m', [], '2H', 7.38, 7.32), ('m', [], '2H', 7.31, 7.26), ('m', [], '2H', 7.17, 7.06), ('s', [], '3H', 2.35, 2.35)] | 16 | 10 | 16 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)(F)F | 18 | 18 | [0.15105939 0.57812504 0.27256968 0.65000006] | [0.1474693 0.66796882 0.84891508 0.87656256] | 13C NMR | 101 MHz | CDCl3 | 147.6, 145.4, 136.6, 135.3, 131.7, 130.7, 129.62, 129.59, 129.1, 129.0 (q, 1JC-F = 312.4 Hz), 127.3, 127.0, 126.0, 124.7, 120.0, 115.6, 105.2, 21.6 | null | [(147.6, None, None), (145.4, None, None), (136.6, None, None), (135.3, None, None), (131.7, None, None), (130.7, None, None), (129.62, None, None), (129.59, None, None), (129.1, None, None), (129.0, 'q', 312.4), (127.3, None, None), (127.0, None, None), (126.0, None, None), (124.7, None, None), (120.0, None, None), (1... | 22 | 18 | 18 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)(F)F | 18 | 18 | [0.15105939 0.57812504 0.27256968 0.65000006] | [0.1474693 0.66796882 0.84891508 0.87656256] | 19F NMR | 376 MHz | CDCl3 | -42.0 (s) | null | [(-42.0, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc12)C(F)(F)F | 19 | 19 | [0.1516117 0.49609379 0.30626117 0.56640629] | [0.14857395 0.58515629 0.85112439 0.79453131] | 1H NMR | 400 MHz | CDCl3 | 8.31 (d, J = 8.9 Hz, 1H), 7.71 (d, J = 2.1 Hz, 1H), 7.56-7.48 (m, 1H), 7.47-7.39 (m, 3H), 7.35-7.29 (m, 2H), 7.28-7.22 (m, 2H), 7.13 (d, J = 8.2 Hz, 2H), 2.35 (s, 3H) | null | [('d', ['8.9Hz'], '1H', 8.31, 8.31), ('d', ['2.1Hz'], '1H', 7.71, 7.71), ('m', [], '1H', 7.56, 7.48), ('m', [], '3H', 7.47, 7.39), ('m', [], '2H', 7.35, 7.29), ('m', [], '2H', 7.28, 7.22), ('d', ['8.2Hz'], '2H', 7.13, 7.13), ('s', [], '3H', 2.35, 2.35)] | 15 | 9 | 15 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc12)C(F)(F)F | 19 | 19 | [0.1516117 0.49609379 0.30626117 0.56640629] | [0.14857395 0.58515629 0.85112439 0.79453131] | 13C NMR | 101 MHz | CDCl3 | 149.0, 145.7, 135.0, 134.9, 132.1, 131.7, 130.8, 129.9, 129.7, 128.9 (q, 1JC-F = 312.3 Hz), 128.6, 127.4, 127.0, 126.3, 119.6, 116.9, 104.4 (q, 3JC-F = 2.2 Hz), 21.6 | null | [(149.0, None, None), (145.7, None, None), (135.0, None, None), (134.9, None, None), (132.1, None, None), (131.7, None, None), (130.8, None, None), (129.9, None, None), (129.7, None, None), (128.9, 'q', 312.3), (128.6, None, None), (127.4, None, None), (127.0, None, None), (126.3, None, None), (119.6, None, None), (116... | 22 | 18 | 18 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc12)C(F)(F)F | 19 | 19 | [0.1516117 0.49609379 0.30626117 0.56640629] | [0.14857395 0.58515629 0.85112439 0.79453131] | 19F NMR | 376 MHz | CDCl3 | -42.0 (s) | null | [(-42.0, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc12)C(F)(F)F | 19 | 20 | [0.15133554 0.83750006 0.30874659 0.90937504] | [0.14912627 0.09375001 0.84836274 0.33007812] | 1H NMR | 400 MHz | CDCl3 | 8.19 (dt, J = 1.5, 0.8 Hz, 1H), 7.61 (d, J = 8.0 Hz, 1H), 7.53-7.46 (m, 1H), 7.44-7.38 (m, 2H), 7.36-7.30 (m, 2H), 7.26-7.23 (m, 3H), 7.11 (d, J = 8.0 Hz, 2H), 2.56 (s, 3H), 2.34 (s, 3H) | null | [('dt', ['1.5Hz', '0.8Hz'], '1H', 8.19, 8.19), ('d', ['8.0Hz'], '1H', 7.61, 7.61), ('m', [], '1H', 7.53, 7.46), ('m', [], '2H', 7.44, 7.38), ('m', [], '2H', 7.36, 7.3), ('m', [], '3H', 7.26, 7.23), ('d', ['8.0Hz'], '2H', 7.11, 7.11), ('s', [], '3H', 2.56, 2.56), ('s', [], '3H', 2.34, 2.34)] | 18 | 10 | 18 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc12)C(F)(F)F | 19 | 20 | [0.15133554 0.83750006 0.30874659 0.90937504] | [0.14912627 0.09375001 0.84836274 0.33007812] | 13C NMR | 101 MHz | CDCl3 | 146.9, 145.3, 137.0, 136.4, 135.5, 131.8, 129.6, 129.5, 129.3, 129.1 (q, 1JC-F = 312.3 Hz), 128.5, 127.3, 127.0, 126.2, 119.6, 115.7, 105.1 (q, 3JC-F = 2.3 Hz), 22.1, 21.6 | null | [(146.9, None, None), (145.3, None, None), (137.0, None, None), (136.4, None, None), (135.5, None, None), (131.8, None, None), (129.6, None, None), (129.5, None, None), (129.3, None, None), (129.1, 'q', 312.3), (128.5, None, None), (127.3, None, None), (127.0, None, None), (126.2, None, None), (119.6, None, None), (115... | 23 | 19 | 19 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc12)C(F)(F)F | 19 | 20 | [0.15133554 0.83750006 0.30874659 0.90937504] | [0.14912627 0.09375001 0.84836274 0.33007812] | 19F NMR | 376 MHz | CDCl3 | -42.1 (s) | null | [(-42.1, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2cc(Br)ccc12)C(F)(F)F | 20 | 20 | [0.1516117 0.37500004 0.30405188 0.44609378] | [0.14802163 0.46484379 0.84946742 0.69921882] | 1H NMR | 400 MHz | CDCl3 | 8.60 (d, J = 1.4 Hz, 1H), 7.62 (d, J = 8.4 Hz, 1H), 7.57-7.49 (m, 2H), 7.43 (t, J = 7.6 Hz, 2H), 7.33 (d, J = 8.4 Hz, 2H), 7.23 (d, J = 7.4 Hz, 2H), 7.15 (d, J = 8.3 Hz, 2H), 2.37 (s, 3H) | null | [('d', ['1.4Hz'], '1H', 8.6, 8.6), ('d', ['8.4Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.57, 7.49), ('t', ['7.6Hz'], '2H', 7.43, 7.43), ('d', ['8.4Hz'], '2H', 7.33, 7.33), ('d', ['7.4Hz'], '2H', 7.23, 7.23), ('d', ['8.3Hz'], '2H', 7.15, 7.15), ('s', [], '3H', 2.37, 2.37)] | 15 | 9 | 15 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2cc(Br)ccc12)C(F)(F)F | 20 | 20 | [0.1516117 0.37500004 0.30405188 0.44609378] | [0.14802163 0.46484379 0.84946742 0.69921882] | 13C NMR | 101 MHz | CDCl3 | 148.0, 145.8, 137.1, 135.1, 131.7, 129.9, 129.7, 129.6, 128.9 (q, 1JC-F = 312.5 Hz), 128.6, 128.1, 127.4, 127.1, 121.2, 119.7, 118.6, 104.9 (q, 3JC-F = 2.2 Hz), 21.7 | null | [(148.0, None, None), (145.8, None, None), (137.1, None, None), (135.1, None, None), (131.7, None, None), (129.9, None, None), (129.7, None, None), (129.6, None, None), (128.9, 'q', 312.5), (128.6, None, None), (128.1, None, None), (127.4, None, None), (127.1, None, None), (121.2, None, None), (119.7, None, None), (118... | 22 | 18 | 18 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2cc(Br)ccc12)C(F)(F)F | 20 | 20 | [0.1516117 0.37500004 0.30405188 0.44609378] | [0.14802163 0.46484379 0.84946742 0.69921882] | 19F NMR | 376 MHz | CDCl3 | -42.0 (s) | null | [(-42.0, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c01095 | c1(SC(F)(F)F)c(-c2ccc(Br)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 | 21 | 21 | [0.15105939 0.29140626 0.3410573 0.36250001] | [0.1474693 0.38164065 0.84781045 0.61601565] | 1H NMR | 400 MHz | CDCl3 | 8.37 (d, J = 8.4 Hz, 1H), 7.75 (d, J = 7.7 Hz, 1H), 7.58 (d, J = 8.4 Hz, 2H), 7.53-7.46 (m, 1H), 7.46-7.40 (m, 1H), 7.35 (d, J = 8.4 Hz, 2H), 7.15 (dd, J = 8.1, 6.0 Hz, 4H), 2.35 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.37, 8.37), ('d', ['7.7Hz'], '1H', 7.75, 7.75), ('d', ['8.4Hz'], '2H', 7.58, 7.58), ('m', [], '1H', 7.53, 7.46), ('m', [], '1H', 7.46, 7.4), ('d', ['8.4Hz'], '2H', 7.35, 7.35), ('dd', ['8.1Hz', '6.0Hz'], '4H', 7.15, 7.15), ('s', [], '3H', 2.35, 2.35)] | 15 | 9 | 15 |
10.1021_acs.orglett.3c01095 | c1(SC(F)(F)F)c(-c2ccc(Br)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 | 21 | 21 | [0.15105939 0.29140626 0.3410573 0.36250001] | [0.1474693 0.38164065 0.84781045 0.61601565] | 13C NMR | 101 MHz | CDCl3 | 146.3, 145.6, 136.6, 135.2, 133.2, 130.69, 130.66, 129.7, 128.9 (q, 1JC-F = 312.7 Hz), 128.1, 126.9, 126.3, 124.9, 124.4, 120.1, 115.7, 105.5 (q, 3JC-F = 2.0 Hz), 21.7 | null | [(146.3, None, None), (145.6, None, None), (136.6, None, None), (135.2, None, None), (133.2, None, None), (130.69, None, None), (130.66, None, None), (129.7, None, None), (128.9, 'q', 312.7), (128.1, None, None), (126.9, None, None), (126.3, None, None), (124.9, None, None), (124.4, None, None), (120.1, None, None), (1... | 22 | 18 | 18 |
10.1021_acs.orglett.3c01095 | c1(SC(F)(F)F)c(-c2ccc(Br)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 | 21 | 21 | [0.15105939 0.29140626 0.3410573 0.36250001] | [0.1474693 0.38164065 0.84781045 0.61601565] | 19F NMR | 376 MHz | CDCl3 | -42.0 (s) | null | [(-42.0, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccc(F)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)(F)F | 21 | 21 | [0.15105939 0.66171881 0.30847045 0.73359379] | [0.1474693 0.75156256 0.84946742 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.39 (d, J = 8.4 Hz, 1H), 7.76 (d, J = 7.8 Hz, 1H), 7.50 (t, J = 7.7 Hz, 1H), 7.46-7.41 (m, 2H), 7.39 (d, J = 8.1 Hz, 2H), 7.25-7.19 (m, 1H), 7.15 (d, J = 8.1 Hz, 2H), 7.11 (d, J = 7.6 Hz, 1H), 6.95 (dt, J = 9.3, 2.0 Hz, 1H), 2.36 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.39, 8.39), ('d', ['7.8Hz'], '1H', 7.76, 7.76), ('t', ['7.7Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 7.46, 7.41), ('d', ['8.1Hz'], '2H', 7.39, 7.39), ('m', [], '1H', 7.25, 7.19), ('d', ['8.1Hz'], '2H', 7.15, 7.15), ('d', ['7.6Hz'], '1H', 7.11, 7.11), ('dt', ['9.3Hz', '2.0Hz'], '1H', 6.95, 6.95), (... | 15 | 11 | 15 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccc(F)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)(F)F | 21 | 21 | [0.15105939 0.66171881 0.30847045 0.73359379] | [0.1474693 0.75156256 0.84946742 0.90468751] | 13C NMR | 101 MHz | CDCl3 | 161.7 (d, 1JC-F = 246.8 Hz), 145.9, 145.7, 136.6, 135.2, 131.1 (d, 3JC-F = 8.5 Hz), 130.6, 129.7, 129.0 (q, 1JC-F = 312.4 Hz), 128.9 (d, 3JC-F = 8.3 Hz), 127.7 (d, 4JC-F = 3.1 Hz), 126.9, 126.4, 124.9, 120.2, 118.8 (d, 2JC-F = 22.8 Hz), 116.7 (d, 2JC-F = 20.9 Hz), 115.6, 105.6 (q, 3JC-F = 2.4 Hz), 21.6 | null | [(161.7, 'd', 246.8), (145.9, None, None), (145.7, None, None), (136.6, None, None), (135.2, None, None), (131.1, 'd', 8.5), (130.6, None, None), (129.7, None, None), (129.0, 'q', 312.4), (128.9, 'd', 8.3), (127.7, 'd', 3.1), (126.9, None, None), (126.4, None, None), (124.9, None, None), (120.2, None, None), (118.8, 'd... | 22 | 20 | 20 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccc(F)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)(F)F | 21 | 21 | [0.15105939 0.66171881 0.30847045 0.73359379] | [0.1474693 0.75156256 0.84946742 0.90468751] | 19F NMR | 376 MHz | CDCl3 | -41.9 (s),-113.5 (s) | null | [(-41.9, None, None), (-113.5, None, None)] | 4 | 2 | 2 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccs2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)(F)F | 22 | 22 | [0.15078323 0.26347657 0.29493861 0.33535158] | [0.1474693 0.35332034 0.84946742 0.58750002] | 1H NMR | 400 MHz | CDCl3 | 8.39 (d, J = 8.2 Hz, 1H), 7.74 (d, J = 7.7 Hz, 1H), 7.52-7.45 (m, 1H), 7.45-7.36 (m, 2H), 7.34 (d, J = 8.3 Hz, 2H), 7.30-7.27 (m, 1H), 7.13 (dd, J = 6.5, 4.7 Hz, 3H), 2.34 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 8.39, 8.39), ('d', ['7.7Hz'], '1H', 7.74, 7.74), ('m', [], '1H', 7.52, 7.45), ('m', [], '2H', 7.45, 7.36), ('d', ['8.3Hz'], '2H', 7.34, 7.34), ('m', [], '1H', 7.3, 7.27), ('dd', ['6.5Hz', '4.7Hz'], '3H', 7.13, 7.13), ('s', [], '3H', 2.34, 2.34)] | 14 | 10 | 14 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccs2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)(F)F | 22 | 22 | [0.15078323 0.26347657 0.29493861 0.33535158] | [0.1474693 0.35332034 0.84946742 0.58750002] | 13C NMR | 101 MHz | CDCl3 | 145.4, 142.8, 136.8, 135.3, 130.9, 130.7, 129.6, 129.1 (q, 1JC-F = 312.3 Hz), 129.0, 128.5, 126.9, 126.1, 124.7, 124.2, 120.0, 115.7, 105.6 (q, 3JC-F = 2.3 Hz), 21.6 | null | [(145.4, None, None), (142.8, None, None), (136.8, None, None), (135.3, None, None), (130.9, None, None), (130.7, None, None), (129.6, None, None), (129.1, 'q', 312.3), (129.0, None, None), (128.5, None, None), (126.9, None, None), (126.1, None, None), (124.7, None, None), (124.2, None, None), (120.0, None, None), (115... | 20 | 18 | 18 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2cccs2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(F)(F)F | 22 | 22 | [0.15078323 0.26347657 0.29493861 0.33535158] | [0.1474693 0.35332034 0.84946742 0.58750002] | 19F NMR | 376 MHz | CDCl3 | -42.2 (s) | null | [(-42.2, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12)C(F)(F)F | 23 | 23 | [0.15078323 0.51640628 0.27284583 0.60156254] | [0.14802163 0.61250004 0.84836274 0.82031257] | 1H NMR | 400 MHz | CDCl3 | 8.40 (d, J = 8.3 Hz, 1H), 7.76 (d, J = 7.7 Hz, 1H), 7.56-7.40 (m, 8H), 7.34 (t, J = 7.9 Hz, 2H), 7.29-7.23 (m, 2H) | null | [('d', ['8.3Hz'], '1H', 8.4, 8.4), ('d', ['7.7Hz'], '1H', 7.76, 7.76), ('m', [], '8H', 7.56, 7.4), ('t', ['7.9Hz'], '2H', 7.34, 7.34), ('m', [], '2H', 7.29, 7.23)] | 14 | 10 | 14 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12)C(F)(F)F | 23 | 23 | [0.15078323 0.51640628 0.27284583 0.60156254] | [0.14802163 0.61250004 0.84836274 0.82031257] | 13C NMR | 101 MHz | CDCl3 | 147.6, 138.2, 136.6, 134.2, 131.7, 130.7, 129.7, 129.02 (q, 1JC-F = 312.4 Hz), 129.01, 128.98, 127.4, 126.9, 126.2, 124.8, 120.1, 115.7, 105.4 (q, 3JC-F = 2.2 Hz) | null | [(147.6, None, None), (138.2, None, None), (136.6, None, None), (134.2, None, None), (131.7, None, None), (130.7, None, None), (129.7, None, None), (129.02, 'q', 312.4), (129.01, None, None), (128.98, None, None), (127.4, None, None), (126.9, None, None), (126.2, None, None), (124.8, None, None), (120.1, None, None), (... | 21 | 17 | 17 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12)C(F)(F)F | 23 | 23 | [0.15078323 0.51640628 0.27284583 0.60156254] | [0.14802163 0.61250004 0.84836274 0.82031257] | 19F NMR | 376 MHz | CDCl3 | -42.0 (s) | null | [(-42.0, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2C)oc2ccccc12)C(F)(F)F | 24 | 24 | [0.15133554 0.09726563 0.30543268 0.16796877] | [0.14802163 0.1864258 0.84836274 0.36757814] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.75 (m, 1H), 7.61-7.54 (m, 1H), 7.50 (dd, J = 7.6, 1.4 Hz, 1H), 7.47-7.39 (m, 3H), 7.38-7.30 (m, 2H), 2.34 (s, 3H) | null | [('m', [], '1H', 7.83, 7.75), ('m', [], '1H', 7.61, 7.54), ('dd', ['7.6Hz', '1.4Hz'], '1H', 7.5, 7.5), ('m', [], '3H', 7.47, 7.39), ('m', [], '2H', 7.38, 7.3), ('s', [], '3H', 2.34, 2.34)] | 11 | 9 | 11 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2C)oc2ccccc12)C(F)(F)F | 24 | 24 | [0.15133554 0.09726563 0.30543268 0.16796877] | [0.14802163 0.1864258 0.84836274 0.36757814] | 13C NMR | 101 MHz | CDCl3 | 163.2, 154.3, 138.5, 131.2, 130.6, 130.4, 129.5, 129.3 (q, 1JC-F = 312.2 Hz), 128.0, 125.6, 125.5, 124.0, 120.3, 111.6, 100.1, 20.1 | null | [(163.2, None, None), (154.3, None, None), (138.5, None, None), (131.2, None, None), (130.6, None, None), (130.4, None, None), (129.5, None, None), (129.3, 'q', 312.2), (128.0, None, None), (125.6, None, None), (125.5, None, None), (124.0, None, None), (120.3, None, None), (111.6, None, None), (100.1, None, None), (20.... | 16 | 16 | 16 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2C)oc2ccccc12)C(F)(F)F | 24 | 24 | [0.15133554 0.09726563 0.30543268 0.16796877] | [0.14802163 0.1864258 0.84836274 0.36757814] | 19F NMR | 376 MHz | CDCl3 | -42.2 (s) | null | [(-42.2, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)sc2ccccc12)C(F)(F)F | 24 | 24 | [0.15105939 0.41171877 0.30708965 0.46484379] | [0.14691699 0.48281251 0.84836274 0.66250001] | 1H NMR | 400 MHz | CDCl3 | 8.12-8.04 (m, 1H), 7.86 (dt, J = 7.9, 0.9 Hz, 1H), 7.69-7.62 (m, 2H), 7.55-7.41 (m, 5H) | null | [('m', [], '1H', 8.12, 8.04), ('dt', ['7.9Hz', '0.9Hz'], '1H', 7.86, 7.86), ('m', [], '2H', 7.69, 7.62), ('m', [], '5H', 7.55, 7.41)] | 9 | 7 | 9 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)sc2ccccc12)C(F)(F)F | 24 | 24 | [0.15105939 0.41171877 0.30708965 0.46484379] | [0.14691699 0.48281251 0.84836274 0.66250001] | 13C NMR | 101 MHz | CDCl3 | 154.3, 141.3, 137.9, 132.6, 130.2, 129.3, 129.2 (q, 1JC-F = 312.6 Hz), 128.5, 125.51, 125.48, 123.7, 122.1, 111.1 (q, 3JC-F = 2.3 Hz) | null | [(154.3, None, None), (141.3, None, None), (137.9, None, None), (132.6, None, None), (130.2, None, None), (129.3, None, None), (129.2, 'q', 312.6), (128.5, None, None), (125.51, None, None), (125.48, None, None), (123.7, None, None), (122.1, None, None), (111.1, 'q', 2.3)] | 15 | 13 | 13 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)sc2ccccc12)C(F)(F)F | 24 | 24 | [0.15105939 0.41171877 0.30708965 0.46484379] | [0.14691699 0.48281251 0.84836274 0.66250001] | 19F NMR | 376 MHz | CDCl3 | -41.5 (s) | null | [(-41.5, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)[nH]c2ccccc12)C(F)F | 24 | 24 | [0.59650509 0.75937506 0.75115454 0.82343754] | [0.14802163 0.85312506 0.84836274 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 8.50 (s, 1H), 7.83 (dd, J = 7.5, 1.7 Hz, 1H), 7.81-7.76 (m, 2H), 7.53-7.47 (m, 2H), 7.47-7.43 (m, 1H), 7.41 (ddd, J = 7.3, 2.0, 1.2 Hz, 1H), 7.31-7.24 (m, 2H), 6.69 (t, J = 57.3 Hz, 1H) | null | [('s', [], '1H', 8.5, 8.5), ('dd', ['7.5Hz', '1.7Hz'], '1H', 7.83, 7.83), ('m', [], '2H', 7.81, 7.76), ('m', [], '2H', 7.53, 7.47), ('m', [], '1H', 7.47, 7.43), ('ddd', ['7.3Hz', '2.0Hz', '1.2Hz'], '1H', 7.41, 7.41), ('m', [], '2H', 7.31, 7.24), ('t', ['57.3Hz'], '1H', 6.69, 6.69)] | 11 | 9 | 11 |
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)[nH]c2ccccc12)C(F)F | 24 | 24 | [0.59650509 0.75937506 0.75115454 0.82343754] | [0.14802163 0.85312506 0.84836274 0.89687501] | 13C NMR | 101 MHz | CDCl3 | 143.3, 135.4, 131.7, 131.0, 129.0, 128.8, 128.7, 123.6, 121.6, 121.5 (t, 1JC-F = 277.9 Hz), 119.8, 111.2, 93.8 (t, 3JC-F = 3.8 Hz) | null | [(143.3, None, None), (135.4, None, None), (131.7, None, None), (131.0, None, None), (129.0, None, None), (128.8, None, None), (128.7, None, None), (123.6, None, None), (121.6, None, None), (121.5, 't', 277.9), (119.8, None, None), (111.2, None, None), (93.8, 't', 3.8)] | 15 | 13 | 13 |
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