Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_d3cc06196e | Cc1ccc(Cn2cc(C(=O)c3ccccc3)nc2-c2ccc(C)cc2)cc1 | 7 | 7 | [0.16265809 0.56328128 0.40733564 0.69140632] | [0.14802163 0.77031253 0.84836274 0.86718757] | 1H NMR | 400 MHz | CDCl3 | 8.216-8.192 (m, 2H), 7.622 (s, 1H), 7.482-7.434 (m, 3H), 7.402-7.362 (m, 2H), 7.176 (d, J = 7.6 Hz, 2H), 7.088 (d, J = 7.6 Hz, 2H), 6.933 (d, J = 8.0 Hz, 2H), 5.122 (s, 2H), 2.326 (s, 3H), 2.271 (s, 3H) | null | [('m', [], '2H', 8.22, 8.19), ('s', [], '1H', 7.62, 7.62), ('m', [], '3H', 7.48, 7.43), ('m', [], '2H', 7.4, 7.36), ('d', ['7.6Hz'], '2H', 7.18, 7.18), ('d', ['7.6Hz'], '2H', 7.09, 7.09), ('d', ['8.0Hz'], '2H', 6.93, 6.93), ('s', [], '2H', 5.12, 5.12), ('s', [], '3H', 2.33, 2.33), ('s', [], '3H', 2.27, 2.27)] | 22 | 11 | 22 |
10.1039_d3cc06196e | Cc1ccc(Cn2cc(C(=O)c3ccccc3)nc2-c2ccc(C)cc2)cc1 | 7 | 7 | [0.16265809 0.56328128 0.40733564 0.69140632] | [0.14802163 0.77031253 0.84836274 0.86718757] | 13C NMR | 100 MHz | CDCl3 | 187.93, 149.22, 140.93, 139.74, 138.34, 138.21, 132.89, 132.26, 130.34, 129.94, 129.48, 129.23, 128.62, 128.23, 127.08, 126.89, 50.90, 21.50, 21.22 | null | [(187.93, None, None), (149.22, None, None), (140.93, None, None), (139.74, None, None), (138.34, None, None), (138.21, None, None), (132.89, None, None), (132.26, None, None), (130.34, None, None), (129.94, None, None), (129.48, None, None), (129.23, None, None), (128.62, None, None), (128.23, None, None), (127.08, No... | 25 | 19 | 19 |
10.1039_d3cc06196e | O(c1ccc(Cn2cc(C(=O)c3ccccc3)nc2-c2ccc(OC)cc2)cc1)C | 8 | 8 | [0.15837762 0.23828127 0.42583834 0.36796878] | [0.14802163 0.44453126 0.84836274 0.54296879] | 1H NMR | 400 MHz | CDCl3 | 8.272-8.284 (m, 2H), 7.671 (s, 1H), 7.572-7.502 (m, 3H), 7.447 (t, J = 7.6 Hz, 2H), 7.032 (d, J = 8.8 Hz, 2H), 6.958 (d, J = 8.8 Hz, 2H), 6.864 (d, J = 8.8 Hz, 2H), 5.151 (s, 2H), 3.835 (s, 3H), 3.786 (s, 3H) | null | [('m', [], '2H', 8.28, 8.27), ('s', [], '1H', 7.67, 7.67), ('m', [], '3H', 7.57, 7.5), ('t', ['7.6Hz'], '2H', 7.45, 7.45), ('d', ['8.8Hz'], '2H', 7.03, 7.03), ('d', ['8.8Hz'], '2H', 6.96, 6.96), ('d', ['8.8Hz'], '2H', 6.86, 6.86), ('s', [], '2H', 5.15, 5.15), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 3.79, 3.79)] | 22 | 11 | 22 |
10.1039_d3cc06196e | O(c1ccc(Cn2cc(C(=O)c3ccccc3)nc2-c2ccc(OC)cc2)cc1)C | 8 | 8 | [0.15837762 0.23828127 0.42583834 0.36796878] | [0.14802163 0.44453126 0.84836274 0.54296879] | 13C NMR | 100 MHz | CDCl3 | 187.90, 160.64, 159.66, 148.94, 140.73, 138.20, 132.23, 130.72, 130.26, 128.51, 128.47, 128.21, 127.82, 122.16, 114.61, 114.17, 55.45, 55.42, 50.61 | null | [(187.9, None, None), (160.64, None, None), (159.66, None, None), (148.94, None, None), (140.73, None, None), (138.2, None, None), (132.23, None, None), (130.72, None, None), (130.26, None, None), (128.51, None, None), (128.47, None, None), (128.21, None, None), (127.82, None, None), (122.16, None, None), (114.61, None... | 25 | 19 | 19 |
10.1039_d3cc06196e | CC(C)c1ccc(Cn2cc(C(=O)c3ccccc3)nc2-c2ccc(C(C)C)cc2)cc1 | 8 | 8 | [0.16238193 0.72109376 0.3910422 0.84296879] | [0.18999791 0.89062507 0.71967234 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.304 (d, J = 7.6 Hz, 2H), 7.717 (s, 1H), 7.575-7.517 (m, 3H), 7.458 (t, J = 7.6 Hz, 2H), 7.308 (d, J = 7.6 Hz, 2H), 7.219 (d, J = 8.0 Hz, 2H), 7.054 (d, J = 8.0 Hz, 2H), 5.221 (s, 2H), 2.973-2.890 (m, 2H), 1.281-1.236 (m, 12H) | null | [('d', ['7.6Hz'], '2H', 8.3, 8.3), ('s', [], '1H', 7.72, 7.72), ('m', [], '3H', 7.58, 7.52), ('t', ['7.6Hz'], '2H', 7.46, 7.46), ('d', ['7.6Hz'], '2H', 7.31, 7.31), ('d', ['8.0Hz'], '2H', 7.22, 7.22), ('d', ['8.0Hz'], '2H', 7.05, 7.05), ('s', [], '2H', 5.22, 5.22), ('m', [], '2H', 2.97, 2.89), ('m', [], '12H', 1.28, 1.... | 30 | 13 | 30 |
10.1039_d3cc06196e | CC(C)c1ccc(Cn2cc(C(=O)c3ccccc3)nc2-c2ccc(C(C)C)cc2)cc1 | 8 | 8 | [0.16238193 0.72109376 0.3910422 0.84296879] | [0.18999791 0.89062507 0.71967234 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 187.98, 150.65, 149.35, 149.25, 141.07, 138.20, 133.29, 132.30, 130.44, 129.35, 128.62, 128.24, 127.37, 127.20, 126.94, 50.92, 34.17, 33.95, 29.84, 24.04, 23.98 | null | [(187.98, None, None), (150.65, None, None), (149.35, None, None), (149.25, None, None), (141.07, None, None), (138.2, None, None), (133.29, None, None), (132.3, None, None), (130.44, None, None), (129.35, None, None), (128.62, None, None), (128.24, None, None), (127.37, None, None), (127.2, None, None), (126.94, None,... | 29 | 21 | 21 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1 | 9 | 9 | [0.16017266 0.37382815 0.3882806 0.49570315] | [0.14802163 0.59414064 0.84836274 0.69179689] | 1H NMR | 400 MHz | CDCl3 | 8.312-8.284 (m, 2H), 7.788 (s, 1H), 7.702 (s, 4H), 7.628 (d, J = 8.0 Hz, 2H), 7.569-7.541 (m, 1H), 7.494-7.454 (m, 2H), 7.207 (d, J = 8.0 Hz, 2H), 5.347 (s, 2H) | null | [('m', [], '2H', 8.31, 8.28), ('s', [], '1H', 7.79, 7.79), ('s', [], '4H', 7.7, 7.7), ('d', ['8.0Hz'], '2H', 7.63, 7.63), ('m', [], '1H', 7.57, 7.54), ('m', [], '2H', 7.49, 7.45), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('s', [], '2H', 5.35, 5.35)] | 16 | 9 | 16 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1 | 9 | 9 | [0.16017266 0.37382815 0.3882806 0.49570315] | [0.14802163 0.59414064 0.84836274 0.69179689] | 13C NMR | 100 MHz | CDCl3 | 187.56, 147.43, 141.79, 139.45, 137.70, 132.93, 132.70, 131.42 (dd, J = 33.3, 33.3 Hz), 130.34, 129.48, 129.06, 128.37, 127.38 (d, J = 26.3 Hz), 127.08, 126.46 (q, J =7.1, 4.0 Hz), 125.93 (q, J =8.1, 4.0 Hz), 125.18 (d, J =4.0 Hz), 122.47 (d, J = 4.0 Hz), 50.72 | null | [(187.56, None, None), (147.43, None, None), (141.79, None, None), (139.45, None, None), (137.7, None, None), (132.93, None, None), (132.7, None, None), (131.42, 'dd', [33.3, 33.3]), (130.34, None, None), (129.48, None, None), (129.06, None, None), (128.37, None, None), (127.38, 'd', 26.3), (127.08, None, None), (126.4... | 25 | 19 | 19 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1 | 9 | 9 | [0.16017266 0.37382815 0.3882806 0.49570315] | [0.14802163 0.59414064 0.84836274 0.69179689] | 19F NMR | 376 MHz | CDCl3 | -62.76,-62.89 | null | [(-62.76, None, None), (-62.89, None, None)] | 6 | 2 | 2 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1 | 10 | 10 | [0.16127729 0.09316407 0.3910422 0.22207033] | [0.14802163 0.2886719 0.84836274 0.3855469 ] | 1H NMR | 400 MHz | CDCl3 | 8.290-8.268 (m, 2H), 7.732 (s, 1H), 7.572-7.511 (m, 3H), 7.470 (t, J = 7.6 Hz, 2H), 7.416 (d, J = 8.4 Hz, 2H), 7.334 (d, J = 8.4 Hz, 2H), 7.018 (d, J = 8.4 Hz, 2H), 5.212 (s, 2H) | null | [('m', [], '2H', 8.29, 8.27), ('s', [], '1H', 7.73, 7.73), ('m', [], '3H', 7.57, 7.51), ('t', ['7.6Hz'], '2H', 7.47, 7.47), ('d', ['8.4Hz'], '2H', 7.42, 7.42), ('d', ['8.4Hz'], '2H', 7.33, 7.33), ('d', ['8.4Hz'], '2H', 7.02, 7.02), ('s', [], '2H', 5.21, 5.21)] | 16 | 9 | 16 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1 | 10 | 10 | [0.16127729 0.09316407 0.3910422 0.22207033] | [0.14802163 0.2886719 0.84836274 0.3855469 ] | 13C NMR | 100 MHz | CDCl3 | 187.69, 147.83, 141.41, 137.88, 136.09, 134.68, 134.08, 132.55, 130.50, 130.34, 129.63, 129.20, 128.74, 128.34, 128.25, 128.03, 50.56 | null | [(187.69, None, None), (147.83, None, None), (141.41, None, None), (137.88, None, None), (136.09, None, None), (134.68, None, None), (134.08, None, None), (132.55, None, None), (130.5, None, None), (130.34, None, None), (129.63, None, None), (129.2, None, None), (128.74, None, None), (128.34, None, None), (128.25, None... | 23 | 17 | 17 |
10.1039_d3cc06196e | Cc1ccccc1Cn1cc(C(=O)c2ccccc2)nc1-c1ccccc1C | 10 | 10 | [0.16003458 0.57812504 0.35569378 0.68828128] | [0.1474693 0.76093754 0.84560114 0.85781251] | 1H NMR | 400 MHz | CDCl3 | 8.214 (d, J = 7.6 Hz, 2H), 7.582 (s, 1H), 7.431 (t, J = 7.6 Hz, 1H), 7.357 (t, J = 7.6 Hz, 2H), 7.285 (t, J = 7.6 Hz, 1H), 7.224 (d, J = 7.6 Hz, 2H), 7.174-7.126 (m, 2H), 7.098-7.049 (m, 2H), 6.872 (d, J = 7.6 Hz, 1H), 4.867 (s, 2H), 2.186 (s, 3H), 1.987 (s, 3H) | null | [('d', ['7.6Hz'], '2H', 8.21, 8.21), ('s', [], '1H', 7.58, 7.58), ('t', ['7.6Hz'], '1H', 7.43, 7.43), ('t', ['7.6Hz'], '2H', 7.36, 7.36), ('t', ['7.6Hz'], '1H', 7.29, 7.29), ('d', ['7.6Hz'], '2H', 7.22, 7.22), ('m', [], '2H', 7.17, 7.13), ('m', [], '2H', 7.1, 7.05), ('d', ['7.6Hz'], '1H', 6.87, 6.87), ('s', [], '2H', 4... | 22 | 15 | 22 |
10.1039_d3cc06196e | Cc1ccccc1Cn1cc(C(=O)c2ccccc2)nc1-c1ccccc1C | 10 | 10 | [0.16003458 0.57812504 0.35569378 0.68828128] | [0.1474693 0.76093754 0.84560114 0.85781251] | 13C NMR | 100 MHz | CDCl3 | 188.04, 148.27, 140.93, 138.77, 138.05, 136.08, 133.40, 132.25, 130.93, 130.75, 130.43, 130.39, 130.00, 129.42, 128.77, 128.55, 128.19, 127.17, 126.73, 125.88, 48.98, 19.98, 18.98 | null | [(188.04, None, None), (148.27, None, None), (140.93, None, None), (138.77, None, None), (138.05, None, None), (136.08, None, None), (133.4, None, None), (132.25, None, None), (130.93, None, None), (130.75, None, None), (130.43, None, None), (130.39, None, None), (130.0, None, None), (129.42, None, None), (128.77, None... | 25 | 23 | 23 |
10.1039_d3cc06196e | Cc1cccc(Cn2cc(C(=O)c3ccccc3)nc2-c2cccc(C)c2)c1 | 11 | 11 | [0.16044882 0.26406251 0.3780627 0.40078126] | [0.14802163 0.47343753 0.84836274 0.57031254] | 1H NMR | 400 MHz | CDCl3 | 8.217 (d, J = 7.2 Hz, 2H), 7.643 (s, 1H), 7.452 (t, J = 7.2 Hz, 1H), 7.378 (t, J = 7.2 Hz, 3H), 7.292 (d, J = 7.6 Hz, 1H), 7.234 (t, J = 7.2 Hz, 1H), 7.186-7.139(m, 2H), 7.051 (d, J = 8.0 Hz, 1H), 6.837 (s, 2H), 5.114 (s, 2H), 2.297 (s, 3H), 2.241 (s, 3H) | null | [('d', ['7.2Hz'], '2H', 8.22, 8.22), ('s', [], '1H', 7.64, 7.64), ('t', ['7.2Hz'], '1H', 7.45, 7.45), ('t', ['7.2Hz'], '3H', 7.38, 7.38), ('d', ['7.6Hz'], '1H', 7.29, 7.29), ('t', ['7.2Hz'], '1H', 7.23, 7.23), ('m', [], '2H', 7.19, 7.14), ('d', ['8.0Hz'], '1H', 7.05, 7.05), ('s', [], '2H', 6.84, 6.84), ('s', [], '2H', ... | 22 | 15 | 22 |
10.1039_d3cc06196e | Cc1cccc(Cn2cc(C(=O)c3ccccc3)nc2-c2cccc(C)c2)c1 | 11 | 11 | [0.16044882 0.26406251 0.3780627 0.40078126] | [0.14802163 0.47343753 0.84836274 0.57031254] | 13C NMR | 100 MHz | CDCl3 | 187.91, 149.25, 140.99, 139.11, 138.64, 138.17, 135.84, 132.29, 130.44, 130.37, 130.26, 129.64, 129.24, 129.15, 128.70, 128.58, 128.25, 127.83, 126.19, 124.24, 51.16, 21.49, 21.47 | null | [(187.91, None, None), (149.25, None, None), (140.99, None, None), (139.11, None, None), (138.64, None, None), (138.17, None, None), (135.84, None, None), (132.29, None, None), (130.44, None, None), (130.37, None, None), (130.26, None, None), (129.64, None, None), (129.24, None, None), (129.15, None, None), (128.7, Non... | 25 | 23 | 23 |
10.1039_d3cc06196e | COc1cccc(Cn2cc(C(=O)c3ccccc3)nc2-c2cccc(OC)c2)c1 | 12 | 12 | [0.16031073 0.09487305 0.3965654 0.23867189] | [0.14691699 0.27890627 0.84725811 0.40390627] | 1H NMR | 400 MHz | CDCl3 | 8.269-8.245 (m, 2H), 7.711 (s, 1H), 7.509 (t, J = 7.2 Hz, 1H), 7.431 (t, J = 8.0 Hz, 2H), 7.311 (t, J = 8.0 Hz, 1H), 7.240-7.220 (m, 1H), 7.153-7.124 (m, 2H), 6.971-6.944 (m, 1H), 6.833-6.806 (m, 1H), 6.664 (d, J = 7.6 Hz, 1H), 6.595 (s, 1H), 5.195 (s, 2H), 3.734 (s, 3H), 3.724 (s, 3H) | null | [('m', [], '2H', 8.27, 8.24), ('s', [], '1H', 7.71, 7.71), ('t', ['7.2Hz'], '1H', 7.51, 7.51), ('t', ['8.0Hz'], '2H', 7.43, 7.43), ('t', ['8.0Hz'], '1H', 7.31, 7.31), ('m', [], '1H', 7.24, 7.22), ('m', [], '2H', 7.15, 7.12), ('m', [], '1H', 6.97, 6.94), ('m', [], '1H', 6.83, 6.81), ('d', ['7.6Hz'], '1H', 6.66, 6.66), (... | 22 | 15 | 22 |
10.1039_d3cc06196e | COc1cccc(Cn2cc(C(=O)c3ccccc3)nc2-c2cccc(OC)c2)c1 | 12 | 12 | [0.16031073 0.09487305 0.3965654 0.23867189] | [0.14691699 0.27890627 0.84725811 0.40390627] | 13C NMR | 100 MHz | CDCl3 | 187.85, 160.33, 159.85, 148.92, 141.02, 138.11, 137.46, 132.35, 130.89, 130.44, 130.34, 129.86, 128.87, 128.27, 121.50, 119.15, 115.85, 114.66, 113.67, 112.86, 55.45, 55.39, 51.06 | null | [(187.85, None, None), (160.33, None, None), (159.85, None, None), (148.92, None, None), (141.02, None, None), (138.11, None, None), (137.46, None, None), (132.35, None, None), (130.89, None, None), (130.44, None, None), (130.34, None, None), (129.86, None, None), (128.87, None, None), (128.27, None, None), (121.5, Non... | 25 | 23 | 23 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2cccc(Cl)c2)c(-c2cccc(Cl)c2)n1 | 12 | 12 | [0.15851569 0.64257812 0.36453088 0.78164064] | [0.1474693 0.82578131 0.85167668 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 8.302 (d, J = 7.6 Hz, 2H), 7.76 (s, 1H), 7.620 (s, 1H), 7.561 (t, J = 7.2 Hz, 1H), 7.492 (d, J = 7.6 Hz, 2H), 7.463-7.432 (m, 2H), 7.384 (d, J = 6.8 Hz, 1H), 7.310 (d, J = 6.8 Hz, 2H), 7.097 (s, 1H), 6.972 (d, J = 6.8 Hz, 1H), 5.230 (s, 2H) | null | [('d', ['7.6Hz'], '2H', 8.3, 8.3), ('s', [], '1H', 7.76, 7.76), ('s', [], '1H', 7.62, 7.62), ('t', ['7.2Hz'], '1H', 7.56, 7.56), ('d', ['7.6Hz'], '2H', 7.49, 7.49), ('m', [], '2H', 7.46, 7.43), ('d', ['6.8Hz'], '1H', 7.38, 7.38), ('d', ['6.8Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 7.1, 7.1), ('d', ['6.8Hz'], '1H', 6.97... | 16 | 13 | 16 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2cccc(Cl)c2)c(-c2cccc(Cl)c2)n1 | 12 | 12 | [0.15851569 0.64257812 0.36453088 0.78164064] | [0.1474693 0.82578131 0.85167668 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 187.68, 147.46, 141.50, 137.81, 137.47, 135.45, 135.00, 132.60, 131.22, 130.74, 130.40, 130.17, 130.00, 129.52, 128.99, 128.78, 128.36, 127.23, 127.19, 125.11, 50.69 | null | [(187.68, None, None), (147.46, None, None), (141.5, None, None), (137.81, None, None), (137.47, None, None), (135.45, None, None), (135.0, None, None), (132.6, None, None), (131.22, None, None), (130.74, None, None), (130.4, None, None), (130.17, None, None), (130.0, None, None), (129.52, None, None), (128.99, None, N... | 23 | 21 | 21 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2cccc(Br)c2)c(-c2cccc(Br)c2)n1 | 13 | 13 | [0.16238193 0.34687501 0.37115871 0.48671876] | [0.14912627 0.55703126 0.84946742 0.65390631] | 1H NMR | 400 MHz | CDCl3 | 8.305-8.282 (m, 2H), 7.760 (s, 2H), 7.605-7.580 (m, 1H), 7.552 (d, J = 6.8 Hz, 1H), 7.500-7.464 (m, 4H), 7.311 (t, J = 7.6 Hz, 1H), 7.254-7.220 (m, 2H), 7.014 (d, J = 8.8 Hz, 1H), 5.214 (s, 2H) | null | [('m', [], '2H', 8.3, 8.28), ('s', [], '2H', 7.76, 7.76), ('m', [], '1H', 7.61, 7.58), ('d', ['6.8Hz'], '1H', 7.55, 7.55), ('m', [], '4H', 7.5, 7.46), ('t', ['7.6Hz'], '1H', 7.31, 7.31), ('m', [], '2H', 7.25, 7.22), ('d', ['8.8Hz'], '1H', 7.01, 7.01), ('s', [], '2H', 5.21, 5.21)] | 16 | 13 | 16 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2cccc(Br)c2)c(-c2cccc(Br)c2)n1 | 13 | 13 | [0.16238193 0.34687501 0.37115871 0.48671876] | [0.14912627 0.55703126 0.84946742 0.65390631] | 13C NMR | 100 MHz | CDCl3 | 187.68, 147.32, 141.51, 137.81, 137.69, 132.90, 132.59, 132.38, 131.93, 131.46, 130.99, 130.39, 130.36, 130.17, 128.79, 128.36, 127.63, 125.60, 123.50, 123.00, 50.62 | null | [(187.68, None, None), (147.32, None, None), (141.51, None, None), (137.81, None, None), (137.69, None, None), (132.9, None, None), (132.59, None, None), (132.38, None, None), (131.93, None, None), (131.46, None, None), (130.99, None, None), (130.39, None, None), (130.36, None, None), (130.17, None, None), (128.79, Non... | 23 | 21 | 21 |
10.1039_d3cc06196e | Cc1ccc(Cn2cc(C(=O)c3ccccc3)nc2-c2ccc(C)c(C)c2)cc1C | 14 | 14 | [0.15989649 0.10546876 0.3896614 0.23320314] | [0.14802163 0.27968751 0.84836274 0.40390627] | 1H NMR | 400 MHz | CDCl3 | 8.285 (d, J = 7.2 Hz, 2H), 7.691 (s, 1H), 7.529 (t, J = 6.0 Hz, 1H), 7.456 (t, J = 6.8 Hz, 3H), 7.326 (d, J = 7.6 Hz, 1H), 7.193 (d, J = 8.0 Hz, 1H), 7.112 (d, J = 7.6 Hz, 1H), 6.872 (t, J = 8.4 Hz, 2H), 5.161 (s, 2H), 2.302 (d, J = 6.4 Hz, 6H), 2.242 (d, J = 8.0 Hz, 6H) | null | [('d', ['7.2Hz'], '2H', 8.29, 8.29), ('s', [], '1H', 7.69, 7.69), ('t', ['6.0Hz'], '1H', 7.53, 7.53), ('t', ['6.8Hz'], '3H', 7.46, 7.46), ('d', ['7.6Hz'], '1H', 7.33, 7.33), ('d', ['8.0Hz'], '1H', 7.19, 7.19), ('d', ['7.6Hz'], '1H', 7.11, 7.11), ('t', ['8.4Hz'], '2H', 6.87, 6.87), ('s', [], '2H', 5.16, 5.16), ('d', ['6... | 26 | 15 | 26 |
10.1039_d3cc06196e | Cc1ccc(Cn2cc(C(=O)c3ccccc3)nc2-c2ccc(C)c(C)c2)cc1C | 14 | 14 | [0.15989649 0.10546876 0.3896614 0.23320314] | [0.14802163 0.27968751 0.84836274 0.40390627] | 13C NMR | 100 MHz | CDCl3 | 187.96, 149.35, 140.79, 138.37, 138.25, 137.58, 137.17, 136.92, 133.31, 132.20, 130.69, 130.39, 130.33, 129.86, 128.62, 128.48, 128.20, 127.25, 126.50, 124.69, 50.93, 19.87, 19.81, 19.77, 19.53 | null | [(187.96, None, None), (149.35, None, None), (140.79, None, None), (138.37, None, None), (138.25, None, None), (137.58, None, None), (137.17, None, None), (136.92, None, None), (133.31, None, None), (132.2, None, None), (130.69, None, None), (130.39, None, None), (130.33, None, None), (129.86, None, None), (128.62, Non... | 27 | 25 | 25 |
10.1039_d3cc06196e | Cc1cc(Cn2cc(C(=O)c3ccccc3)nc2-c2ccc(F)c(C)c2)ccc1F | 14 | 14 | [0.16113922 0.62578128 0.37115871 0.75468753] | [0.1474693 0.79804692 0.6959226 0.83906254] | 1H NMR | 400 MHz | CDCl3 | 8.273-8.249 (m, 2H), 7.700 (s, 1H), 7.562-7.518 (m, 1H), 7.484 7.439 (m, 3H), 7.355-7.316 (m, 1H), 7.056 (t, J = 9.2 Hz, 1H), 6.975 (t, J = 8.4 Hz, 1H), 6.917-6.853 (m, 2H), 5.142 (s, 2H), 2.292 (d, J = 2.0 Hz, 3H), 2.236 (d, J = 2.0 Hz, 3H) | null | [('m', [], '2H', 8.27, 8.25), ('s', [], '1H', 7.7, 7.7), ('m', [], '1H', 7.56, 7.52), ('m', [], '3H', 7.44, 7.44), ('m', [], '1H', 7.36, 7.32), ('t', ['9.2Hz'], '1H', 7.06, 7.06), ('t', ['8.4Hz'], '1H', 6.97, 6.97), ('m', [], '2H', 6.92, 6.85), ('s', [], '2H', 5.14, 5.14), ('d', ['2.0Hz'], '3H', 2.29, 2.29), ('d', ['2.... | 20 | 13 | 20 |
10.1039_d3cc06196e | Cc1cc(Cn2cc(C(=O)c3ccccc3)nc2-c2ccc(F)c(C)c2)ccc1F | 14 | 14 | [0.16113922 0.62578128 0.37115871 0.75468753] | [0.1474693 0.79804692 0.6959226 0.83906254] | 13C NMR | 100 MHz | CDCl3 | 187.84, 163.46, 162.48, 160.99, 160.03, 148.28, 140.96, 138.02, 132.93 (d, J = 6.1 Hz), 132.42, 131.16 (d, J = 4.0 Hz), 130.29 (t, J = 3.0 Hz), 128.52, 128.30, 128.28 (d, J = 9.1 Hz), 126.15 (d, J = 8.1 Hz), 125.95 (d, J = 12.1 Hz), 125.71, 125.47 (d, J = 4.0 Hz), 115.86 (d, J = 23.2 Hz), 115.44 (d, J = 23.2 Hz), 50.56... | null | [(187.84, None, None), (163.46, None, None), (162.48, None, None), (160.99, None, None), (160.03, None, None), (148.28, None, None), (140.96, None, None), (138.02, None, None), (132.93, 'd', 6.1), (132.42, None, None), (131.16, 'd', 4.0), (130.29, 't', 3.0), (128.52, None, None), (128.3, None, None), (128.28, 'd', 9.1)... | 25 | 23 | 23 |
10.1039_d3cc06196e | Cc1cc(Cn2cc(C(=O)c3ccccc3)nc2-c2ccc(F)c(C)c2)ccc1F | 14 | 14 | [0.16113922 0.62578128 0.37115871 0.75468753] | [0.1474693 0.79804692 0.6959226 0.83906254] | 19F NMR | 376 MHz | CDCl3 | -115.00,-117.36 | null | [(-115.0, None, None), (-117.36, None, None)] | 2 | 2 | 2 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2)n1 | 15 | 15 | [0.16182962 0.40859376 0.37557727 0.53359376] | [0.14802163 0.58515629 0.84615348 0.71015629] | 1H NMR | 400 MHz | CDCl3 | 8.286 (d, J = 7.6 Hz, 2H), 7.757 (s, 1H), 7.711 (s, 1H), 7.571 (t, J = 7.2 Hz, 1H), 7.528-7.440 (m, 4H), 7.384-7.359 (m, 1H), 7.195 (s, 1H), 6.929-6.903 (m, 1H), 5.208 (s, 2H) | null | [('d', ['7.6Hz'], '2H', 8.29, 8.29), ('s', [], '1H', 7.76, 7.76), ('s', [], '1H', 7.71, 7.71), ('t', ['7.2Hz'], '1H', 7.57, 7.57), ('m', [], '4H', 7.53, 7.44), ('m', [], '1H', 7.38, 7.36), ('s', [], '1H', 7.2, 7.2), ('m', [], '1H', 6.93, 6.9), ('s', [], '2H', 5.21, 5.21)] | 14 | 11 | 14 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2)n1 | 15 | 15 | [0.16182962 0.40859376 0.37557727 0.53359376] | [0.14802163 0.58515629 0.84615348 0.71015629] | 13C NMR | 100 MHz | CDCl3 | 187.53, 146.47, 141.74, 137.66, 135.41, 134.51, 133.90, 133.48, 133.29, 132.74, 131.54, 131.16, 130.98, 130.38, 129.26, 128.95, 128.82, 128.42, 128.05, 126.12, 50.21 | null | [(187.53, None, None), (146.47, None, None), (141.74, None, None), (137.66, None, None), (135.41, None, None), (134.51, None, None), (133.9, None, None), (133.48, None, None), (133.29, None, None), (132.74, None, None), (131.54, None, None), (131.16, None, None), (130.98, None, None), (130.38, None, None), (129.26, Non... | 23 | 21 | 21 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2cccs2)c(-c2cccs2)n1 | 16 | 16 | [0.16224386 0.10253907 0.3479613 0.20996096] | [0.14802163 0.2886719 0.84946742 0.3855469 ] | 1H NMR | 400 MHz | CDCl3 | 8.296 (d, J = 7.2 Hz, 2H), 7.768 (s, 1H), 7.567-7.523 (m, 1H), 7.484-7.447 (m, 3H), 7.388-7.376 (m, 1H), 7.317-7.301 (m, 1H), 7.129-7.107 (m, 1H), 6.997-6.976 (m, 1H), 6.957 (s, 1H), 5.490 (s, 2H) | null | [('d', ['7.2Hz'], '2H', 8.3, 8.3), ('s', [], '1H', 7.77, 7.77), ('m', [], '1H', 7.57, 7.52), ('m', [], '3H', 7.48, 7.45), ('m', [], '1H', 7.39, 7.38), ('m', [], '1H', 7.32, 7.3), ('m', [], '1H', 7.13, 7.11), ('m', [], '1H', 7.0, 6.98), ('s', [], '1H', 6.96, 6.96), ('s', [], '2H', 5.49, 5.49)] | 14 | 11 | 14 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2cccs2)c(-c2cccs2)n1 | 16 | 16 | [0.16224386 0.10253907 0.3479613 0.20996096] | [0.14802163 0.2886719 0.84946742 0.3855469 ] | 13C NMR | 100 MHz | CDCl3 | 187.49, 142.61, 141.18, 137.87, 137.36, 132.46, 131.08, 130.41, 128.42, 128.26, 128.16, 128.06, 127.76, 127.51, 127.24, 126.73, 46.32 | null | [(187.49, None, None), (142.61, None, None), (141.18, None, None), (137.87, None, None), (137.36, None, None), (132.46, None, None), (131.08, None, None), (130.41, None, None), (128.42, None, None), (128.26, None, None), (128.16, None, None), (128.06, None, None), (127.76, None, None), (127.51, None, None), (127.24, No... | 19 | 17 | 17 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(CC2CC2)c(C2CC2)n1 | 16 | 16 | [0.15989649 0.57031254 0.33387714 0.6640625 ] | [0.1474693 0.69609378 0.84836274 0.82031257] | 1H NMR | 400 MHz | CDCl3 | 8.162-8.138 (m, 2H), 7.673 (s, 1H), 7.550-7.513 (m, 1H), 7.469-7.429 (m, 2H), 3.900 (d, J = 7.2Hz, 2H), 1.853-1.787 (m, 1H), 1.257-1.233 (m, 1H), 1.175-1.136 (m, 2H), 1.025-0.978 (m, 2H), 0.728-0.680 (m, 2H), 0.414-0.375 (m, 2H) | null | [('m', [], '2H', 8.16, 8.14), ('s', [], '1H', 7.67, 7.67), ('m', [], '1H', 7.55, 7.51), ('m', [], '2H', 7.47, 7.43), ('d', ['7.2Hz'], '2H', 3.9, 3.9), ('m', [], '1H', 1.85, 1.79), ('m', [], '1H', 1.26, 1.23), ('m', [], '2H', 1.18, 1.14), ('m', [], '2H', 1.02, 0.98), ('m', [], '2H', 0.73, 0.68), ('m', [], '2H', 0.41, 0.... | 18 | 9 | 18 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(CC2CC2)c(C2CC2)n1 | 16 | 16 | [0.15989649 0.57031254 0.33387714 0.6640625 ] | [0.1474693 0.69609378 0.84836274 0.82031257] | 13C NMR | 100 MHz | CDCl3 | 187.89, 150.71, 139.20, 138.62, 132.04, 130.11, 128.19, 127.64, 50.85, 11.35, 7.42, 4.34, 1.16 | null | [(187.89, None, None), (150.71, None, None), (139.2, None, None), (138.62, None, None), (132.04, None, None), (130.11, None, None), (128.19, None, None), (127.64, None, None), (50.85, None, None), (11.35, None, None), (7.42, None, None), (4.34, None, None), (1.16, None, None)] | 17 | 13 | 13 |
10.1039_d3cc06196e | Cc1ccc(C(=O)c2cn(Cc3ccccc3)c(-c3ccccc3)n2)cc1 | 17 | 17 | [0.15616834 0.17851564 0.39601308 0.28789064] | [0.14802163 0.35351566 0.85167668 0.44960939] | 1H NMR | 400 MHz | CDCl3 | 8.151 (d, J = 8.4 Hz, 2H), 7.649 (s, 1H), 7.552-7.528 (m, 2H), 7.371-7.354 (m, 3H), 7.302-7.244 (m, 3H), 7.190 (d, J = 6.8 Hz, 2H), 7.041-7.017 (m, 2H), 5.173 (s, 2H), 2.328 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 8.15, 8.15), ('s', [], '1H', 7.65, 7.65), ('m', [], '2H', 7.55, 7.53), ('m', [], '3H', 7.37, 7.35), ('m', [], '3H', 7.3, 7.24), ('d', ['6.8Hz'], '2H', 7.19, 7.19), ('m', [], '2H', 7.04, 7.02), ('s', [], '2H', 5.17, 5.17), ('s', [], '3H', 2.33, 2.33)] | 20 | 11 | 20 |
10.1039_d3cc06196e | Cc1ccc(C(=O)c2cn(Cc3ccccc3)c(-c3ccccc3)n2)cc1 | 17 | 17 | [0.15616834 0.17851564 0.39601308 0.28789064] | [0.14802163 0.35351566 0.85167668 0.44960939] | 13C NMR | 100 MHz | CDCl3 | 187.58, 148.93, 143.01, 141.32, 135.90, 135.48, 130.52, 129.80, 129.65, 129.32, 129.30, 128.98, 128.80, 128.52, 128.49, 127.03, 51.10, 21.78 | null | [(187.58, None, None), (148.93, None, None), (143.01, None, None), (141.32, None, None), (135.9, None, None), (135.48, None, None), (130.52, None, None), (129.8, None, None), (129.65, None, None), (129.32, None, None), (129.3, None, None), (128.98, None, None), (128.8, None, None), (128.52, None, None), (128.49, None, ... | 24 | 18 | 18 |
10.1039_d3cc06196e | COc1ccc(C(=O)c2cn(Cc3ccccc3)c(-c3ccccc3)n2)cc1 | 17 | 17 | [0.15851569 0.63125001 0.41037338 0.74062501] | [0.1474693 0.80781254 0.84836274 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.457-8.427 (m, 2H), 7.757 (s, 1H), 7.632-7.608 (m, 2H), 7.462-7.428 (m, 3H), 7.381-7.321 (m, 3H), 7.125-7.102 (m, 2H), 6.980-6.943 (m, 2H), 5.251 (s, 2H), 3.863 (s, 3H) | null | [('m', [], '2H', 8.46, 8.43), ('s', [], '1H', 7.76, 7.76), ('m', [], '2H', 7.63, 7.61), ('m', [], '3H', 7.46, 7.43), ('m', [], '3H', 7.38, 7.32), ('m', [], '2H', 7.12, 7.1), ('m', [], '2H', 6.98, 6.94), ('s', [], '2H', 5.25, 5.25), ('s', [], '3H', 3.86, 3.86)] | 20 | 11 | 20 |
10.1039_d3cc06196e | COc1ccc(C(=O)c2cn(Cc3ccccc3)c(-c3ccccc3)n2)cc1 | 17 | 17 | [0.15851569 0.63125001 0.41037338 0.74062501] | [0.1474693 0.80781254 0.84836274 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 186.27, 163.14, 148.63, 141.64, 135.93, 132.90, 130.82, 129.89, 129.61, 129.30, 129.28, 128.80, 128.46, 128.26, 127.05, 113.52, 55.51, 51.08 | null | [(186.27, None, None), (163.14, None, None), (148.63, None, None), (141.64, None, None), (135.93, None, None), (132.9, None, None), (130.82, None, None), (129.89, None, None), (129.61, None, None), (129.3, None, None), (129.28, None, None), (128.8, None, None), (128.46, None, None), (128.26, None, None), (127.05, None,... | 24 | 18 | 18 |
10.1039_d3cc06196e | O=C(c1ccc(Cl)cc1)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 18 | 18 | [0.15782529 0.25976564 0.38772829 0.36953126] | [0.14857395 0.43593751 0.84781045 0.53281252] | 1H NMR | 400 MHz | CDCl3 | 8.386-8.345 (m, 2H), 7.788 (s, 1H), 7.622-7.598 (m, 2H), 7.475 7.445 (m, 4H), 7.437-7.421 (m, 1H), 7.381-7.330 (m, 3H), 7.124-7.100 (m, 2H), 5.254 (s, 2H) | null | [('m', [], '2H', 8.39, 8.35), ('s', [], '1H', 7.79, 7.79), ('m', [], '2H', 7.62, 7.6), ('m', [], '4H', 7.45, 7.45), ('m', [], '1H', 7.44, 7.42), ('m', [], '3H', 7.38, 7.33), ('m', [], '2H', 7.12, 7.1), ('s', [], '2H', 5.25, 5.25)] | 17 | 10 | 17 |
10.1039_d3cc06196e | O=C(c1ccc(Cl)cc1)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 18 | 18 | [0.15782529 0.25976564 0.38772829 0.36953126] | [0.14857395 0.43593751 0.84781045 0.53281252] | 13C NMR | 100 MHz | CDCl3 | 186.38, 148.93, 141.13, 138.78, 136.22, 135.72, 132.06, 129.78, 129.68, 129.34, 129.29, 128.87, 128.71, 128.58, 128.52, 127.10, 51.19 | null | [(186.38, None, None), (148.93, None, None), (141.13, None, None), (138.78, None, None), (136.22, None, None), (135.72, None, None), (132.06, None, None), (129.78, None, None), (129.68, None, None), (129.34, None, None), (129.29, None, None), (128.87, None, None), (128.71, None, None), (128.58, None, None), (128.52, No... | 23 | 17 | 17 |
10.1039_d3cc06196e | O=C(c1ccc(Br)cc1)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 18 | 18 | [0.16182962 0.71562503 0.39048989 0.82343754] | [0.22589867 0.89140628 0.75281151 0.90546879] | 1H NMR | 400 MHz | CDCl3 | 8.274 (d, J = 8.4 Hz, 2H), 7.784 (s, 1H), 7.604 (d, J = 8.0 Hz, 4H), 7.463-7.446 (m, 3H), 7.388-7.313 (m, 3H), 7.112 (d, J = 8.4 Hz, 2H), 5.252 (s, 2H) | null | [('d', ['8.4Hz'], '2H', 8.27, 8.27), ('s', [], '1H', 7.78, 7.78), ('d', ['8.0Hz'], '4H', 7.6, 7.6), ('m', [], '3H', 7.46, 7.45), ('m', [], '3H', 7.39, 7.31), ('d', ['8.4Hz'], '2H', 7.11, 7.11), ('s', [], '2H', 5.25, 5.25)] | 17 | 10 | 17 |
10.1039_d3cc06196e | O=C(c1ccc(Br)cc1)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 18 | 18 | [0.16182962 0.71562503 0.39048989 0.82343754] | [0.22589867 0.89140628 0.75281151 0.90546879] | 13C NMR | 100 MHz | CDCl3 | 186.57, 148.97, 141.09, 136.66, 135.72, 132.19, 131.52, 129.80, 129.68, 129.35, 129.30, 128.89, 128.74, 128.60, 127.54, 127.12, 51.21 | null | [(186.57, None, None), (148.97, None, None), (141.09, None, None), (136.66, None, None), (135.72, None, None), (132.19, None, None), (131.52, None, None), (129.8, None, None), (129.68, None, None), (129.35, None, None), (129.3, None, None), (128.89, None, None), (128.74, None, None), (128.6, None, None), (127.54, None,... | 23 | 17 | 17 |
10.1039_d3cc06196e | Cc1ccccc1C(=O)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 19 | 19 | [0.15810146 0.32539063 0.35127521 0.43359379] | [0.14802163 0.51093754 0.84615348 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 7.675-7.638 (m, 3H), 7.544 (s, 1H), 7.491-7.464 (m, 3H), 7.391 (t, J = 7.6 Hz, 4H), 7.320-7.278 (m, 2H), 7.140-7.117 (m, 2H), 5.281 (s, 2H), 2.500 (s, 3H) | null | [('m', [], '3H', 7.67, 7.64), ('s', [], '1H', 7.54, 7.54), ('m', [], '3H', 7.49, 7.46), ('t', ['7.6Hz'], '4H', 7.39, 7.39), ('m', [], '2H', 7.32, 7.28), ('m', [], '2H', 7.14, 7.12), ('s', [], '2H', 5.28, 5.28), ('s', [], '3H', 2.5, 2.5)] | 20 | 13 | 20 |
10.1039_d3cc06196e | Cc1ccccc1C(=O)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 19 | 19 | [0.15810146 0.32539063 0.35127521 0.43359379] | [0.14802163 0.51093754 0.84615348 0.60703127] | 13C NMR | 100 MHz | CDCl3 | 190.98, 149.85, 141.34, 138.84, 137.27, 135.80, 131.13, 130.31, 129.76, 129.44, 129.31, 129.28, 129.19, 129.04, 128.73, 128.48, 126.87, 125.13, 51.08, 20.16 | null | [(190.98, None, None), (149.85, None, None), (141.34, None, None), (138.84, None, None), (137.27, None, None), (135.8, None, None), (131.13, None, None), (130.31, None, None), (129.76, None, None), (129.44, None, None), (129.31, None, None), (129.28, None, None), (129.19, None, None), (129.04, None, None), (128.73, Non... | 24 | 20 | 20 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)c1ccccc1Br | 19 | 20 | [0.16003458 0.76132818 0.35237984 0.87031254] | [0.14802163 0.12187501 0.84836274 0.21875002] | 1H NMR | 400 MHz | CDCl3 | 8.303 (d, J = 7.2 Hz, 2H), 7.750 (s, 1H), 7.636-7.612 (m, 2H), 7.487 (s, 1H), 7.468-7.441 (m, 4H), 7.348 (t, J = 7.6 Hz, 3H), 7.126-7.103 (m, 2H), 5.265 (s, 2H) | null | [('d', ['7.2Hz'], '2H', 8.3, 8.3), ('s', [], '1H', 7.75, 7.75), ('m', [], '2H', 7.64, 7.61), ('s', [], '1H', 7.49, 7.49), ('m', [], '4H', 7.47, 7.44), ('t', ['7.6Hz'], '3H', 7.35, 7.35), ('m', [], '2H', 7.13, 7.1), ('s', [], '2H', 5.26, 5.26)] | 17 | 12 | 17 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)c1ccccc1Br | 19 | 20 | [0.16003458 0.76132818 0.35237984 0.87031254] | [0.14802163 0.12187501 0.84836274 0.21875002] | 13C NMR | 100 MHz | CDCl3 | 187.89, 149.07, 141.20, 138.12, 135.87, 132.37, 130.41, 129.78, 129.72, 129.36, 129.34, 128.84, 128.73, 128.54, 128.28, 127.07, 51.17 | null | [(187.89, None, None), (149.07, None, None), (141.2, None, None), (138.12, None, None), (135.87, None, None), (132.37, None, None), (130.41, None, None), (129.78, None, None), (129.72, None, None), (129.36, None, None), (129.34, None, None), (128.84, None, None), (128.73, None, None), (128.54, None, None), (128.28, Non... | 23 | 19 | 17 |
10.1039_d3cc06196e | Cc1cccc(C(=O)c2cn(Cc3ccccc3)c(-c3ccccc3)n2)c1 | 20 | 20 | [0.16321042 0.37558596 0.40402173 0.48359379] | [0.14802163 0.54765628 0.85278131 0.64453125] | 1H NMR | 400 MHz | CDCl3 | 8.105-8.078 (m, 1H), 8.016 (s, 1H), 7.708 (s, 1H), 7.634-7.609 (m, 2H), 7.455-7.437 (m, 3H), 7.364-7.346 (m, 5H), 7.114-7.100 (m, 2H), 5.261 (s, 2H), 2.416 (s, 3H) | null | [('m', [], '1H', 8.11, 8.08), ('s', [], '1H', 8.02, 8.02), ('s', [], '1H', 7.71, 7.71), ('m', [], '2H', 7.63, 7.61), ('m', [], '3H', 7.46, 7.44), ('m', [], '5H', 7.36, 7.35), ('m', [], '2H', 7.11, 7.1), ('s', [], '2H', 5.26, 5.26), ('s', [], '3H', 2.42, 2.42)] | 20 | 13 | 20 |
10.1039_d3cc06196e | Cc1cccc(C(=O)c2cn(Cc3ccccc3)c(-c3ccccc3)n2)c1 | 20 | 20 | [0.16321042 0.37558596 0.40402173 0.48359379] | [0.14802163 0.54765628 0.85278131 0.64453125] | 13C NMR | 100 MHz | CDCl3 | 188.22, 149.15, 141.12, 138.22, 138.03, 135.90, 133.17, 130.62, 129.76, 129.72, 129.37, 129.34, 128.83, 128.71, 128.54, 128.15, 127.65, 127.07, 51.16, 21.58 | null | [(188.22, None, None), (149.15, None, None), (141.12, None, None), (138.22, None, None), (138.03, None, None), (135.9, None, None), (133.17, None, None), (130.62, None, None), (129.76, None, None), (129.72, None, None), (129.37, None, None), (129.34, None, None), (128.83, None, None), (128.71, None, None), (128.54, Non... | 24 | 20 | 20 |
10.1039_d3cc06196e | O=C(c1cccc(Cl)c1)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 21 | 21 | [0.15989649 0.09653321 0.38745215 0.20507814] | [0.14802163 0.26992189 0.84836274 0.36757814] | 1H NMR | 400 MHz | CDCl3 | 8.311 (s, 1H), 8.267 (d, J = 8.0 Hz, 1H), 7.777 (s, 1H), 7.631-7.607 (m, 2H), 7.526-7.498 (m, 1H), 7.478-7.452 (m, 3H), 7.427-7.407 (m, 1H), 7.388-7.354 (m, 3H), 7.127-7.104 (m, 2H), 5.264 (s, 2H) | null | [('s', [], '1H', 8.31, 8.31), ('d', ['8.0Hz'], '1H', 8.27, 8.27), ('s', [], '1H', 7.78, 7.78), ('m', [], '2H', 7.63, 7.61), ('m', [], '1H', 7.53, 7.5), ('m', [], '3H', 7.48, 7.45), ('m', [], '1H', 7.43, 7.41), ('m', [], '3H', 7.39, 7.35), ('m', [], '2H', 7.13, 7.1), ('s', [], '2H', 5.26, 5.26)] | 17 | 12 | 17 |
10.1039_d3cc06196e | O=C(c1cccc(Cl)c1)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 21 | 21 | [0.15989649 0.09653321 0.38745215 0.20507814] | [0.14802163 0.26992189 0.84836274 0.36757814] | 13C NMR | 100 MHz | CDCl3 | 186.33, 149.15, 140.85, 139.53, 135.70, 134.40, 132.35, 130.46, 129.84, 129.61, 129.39, 129.33, 128.99, 128.91, 128.73, 128.64, 127.13, 51.25 | null | [(186.33, None, None), (149.15, None, None), (140.85, None, None), (139.53, None, None), (135.7, None, None), (134.4, None, None), (132.35, None, None), (130.46, None, None), (129.84, None, None), (129.61, None, None), (129.39, None, None), (129.33, None, None), (128.99, None, None), (128.91, None, None), (128.73, None... | 23 | 19 | 18 |
10.1039_d3cc06196e | O(c1ccc(C(=O)c2cn(Cc3ccccc3)c(-c3ccccc3)n2)cc1OC)C | 21 | 21 | [0.15934418 0.55312501 0.41341115 0.66093753] | [0.14802163 0.74218757 0.85057205 0.83906254] | 1H NMR | 400 MHz | CDCl3 | 8.271-8.240 (m, 1H), 7.947 (s, 1H), 7.754 (s, 1H), 7.628-7.603 (m, 2H), 7.461-7.425 (m, 3H), 7.360-7.321 (m, 3H), 7.130-7.110 (m, 2H), 6.931 (d, J = 8.4 Hz, 1H), 5.258 (s, 2H), 3.943 (d, J = 2.8 Hz, 6H) | null | [('m', [], '1H', 8.27, 8.24), ('s', [], '1H', 7.95, 7.95), ('s', [], '1H', 7.75, 7.75), ('m', [], '2H', 7.63, 7.6), ('m', [], '3H', 7.46, 7.42), ('m', [], '3H', 7.36, 7.32), ('m', [], '2H', 7.13, 7.11), ('d', ['8.4Hz'], '1H', 6.93, 6.93), ('s', [], '2H', 5.26, 5.26), ('d', ['2.8Hz'], '6H', 3.94, 3.94)] | 22 | 13 | 22 |
10.1039_d3cc06196e | O(c1ccc(C(=O)c2cn(Cc3ccccc3)c(-c3ccccc3)n2)cc1OC)C | 21 | 21 | [0.15934418 0.55312501 0.41341115 0.66093753] | [0.14802163 0.74218757 0.85057205 0.83906254] | 13C NMR | 100 MHz | CDCl3 | 186.08, 152.92, 148.73, 148.67, 141.56, 135.91, 130.85, 129.86, 129.64, 129.31, 129.25, 128.83, 128.51, 128.38, 127.08, 125.66, 112.80, 110.14, 56.12, 56.08, 51.12 | null | [(186.08, None, None), (152.92, None, None), (148.73, None, None), (148.67, None, None), (141.56, None, None), (135.91, None, None), (130.85, None, None), (129.86, None, None), (129.64, None, None), (129.31, None, None), (129.25, None, None), (128.83, None, None), (128.51, None, None), (128.38, None, None), (127.08, No... | 25 | 21 | 21 |
10.1039_d3cc06196e | O=C(c1ccc2ccccc2c1)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 22 | 22 | [0.16459122 0.2046875 0.37833887 0.31406252] | [0.14802163 0.38164065 0.84946742 0.47851566] | 1H NMR | 400 MHz | CDCl3 | 8.978 (s, 1H), 8.293-8.268 (m, 1H), 7.987 (d, J = 8.0 Hz, 1H), 7.920-7.861 (m, 2H), 7.794 (s, 1H), 7.665-7.641 (m, 2H), 7.597-7.501 (m, 3H), 7.472-7.456 (m, 2H), 7.370-7.331 (m, 3H), 7.152-7.118 (m, 2H), 5.286 (s, 2H) | null | [('s', [], '1H', 8.98, 8.98), ('m', [], '1H', 8.29, 8.27), ('d', ['8.0Hz'], '1H', 7.99, 7.99), ('m', [], '2H', 7.92, 7.86), ('s', [], '1H', 7.79, 7.79), ('m', [], '2H', 7.67, 7.64), ('m', [], '3H', 7.6, 7.5), ('m', [], '2H', 7.47, 7.46), ('m', [], '3H', 7.37, 7.33), ('m', [], '2H', 7.15, 7.12), ('s', [], '2H', 5.29, 5.... | 20 | 15 | 20 |
10.1039_d3cc06196e | O=C(c1ccc2ccccc2c1)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 22 | 22 | [0.16459122 0.2046875 0.37833887 0.31406252] | [0.14802163 0.38164065 0.84946742 0.47851566] | 13C NMR | 100 MHz | CDCl3 | 187.68, 149.13, 141.13, 135.81, 135.45, 135.36, 132.66, 132.30, 129.91, 129.82, 129.61, 129.38, 129.35, 129.21, 128.79, 128.58, 128.17, 128.05, 127.82, 127.12, 126.49, 126.10, 51.24 | null | [(187.68, None, None), (149.13, None, None), (141.13, None, None), (135.81, None, None), (135.45, None, None), (135.36, None, None), (132.66, None, None), (132.3, None, None), (129.91, None, None), (129.82, None, None), (129.61, None, None), (129.38, None, None), (129.35, None, None), (129.21, None, None), (128.79, Non... | 27 | 23 | 23 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)c1ccco1 | 22 | 22 | [0.15837762 0.68671879 0.35403681 0.79609379] | [0.14857395 0.86250004 0.85057205 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.094 (d, J = 3.6 Hz, 1H), 7.908 (s, 1H), 7.661-7.657 (m, 1H), 7.626-7.602 (m, 2H), 7.469-7.432 (m, 3H), 7.378-7.319 (m, 3H), 7.118-7.094 (m, 2H), 6.575-6.561 (m, 1H), 5.254 (s, 2H) | null | [('d', ['3.6Hz'], '1H', 8.09, 8.09), ('s', [], '1H', 7.91, 7.91), ('m', [], '1H', 7.66, 7.66), ('m', [], '2H', 7.63, 7.6), ('m', [], '3H', 7.47, 7.43), ('m', [], '3H', 7.38, 7.32), ('m', [], '2H', 7.12, 7.09), ('m', [], '1H', 6.58, 6.56), ('s', [], '2H', 5.25, 5.25)] | 16 | 11 | 16 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)c1ccco1 | 22 | 22 | [0.15837762 0.68671879 0.35403681 0.79609379] | [0.14857395 0.86250004 0.85057205 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 174.41, 152.05, 148.95, 146.72, 140.02, 135.77, 129.75, 129.69, 129.32, 129.26, 128.85, 128.54, 128.11, 127.08, 121.70, 112.34, 51.21 | null | [(174.41, None, None), (152.05, None, None), (148.95, None, None), (146.72, None, None), (140.02, None, None), (135.77, None, None), (129.75, None, None), (129.69, None, None), (129.32, None, None), (129.26, None, None), (128.85, None, None), (128.54, None, None), (128.11, None, None), (127.08, None, None), (121.7, Non... | 21 | 17 | 17 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)c1cccs1 | 23 | 23 | [0.15989649 0.31679689 0.35541761 0.42695313] | [0.1474693 0.49218754 0.85001971 0.58906254] | 1H NMR | 400 MHz | CDCl3 | 8.680-8.667 (m, 1H), 7.834 (s, 1H), 7.668-7.628 (m, 3H), 7.468-7.445 (m, 3H), 7.369-7.322 (m, 3H), 7.177-7.155 (m, 1H), 7.125-7.101 (m, 2H), 5.266 (s, 2H) | null | [('m', [], '1H', 8.68, 8.67), ('s', [], '1H', 7.83, 7.83), ('m', [], '3H', 7.67, 7.63), ('m', [], '3H', 7.47, 7.45), ('m', [], '3H', 7.37, 7.32), ('m', [], '1H', 7.18, 7.16), ('m', [], '2H', 7.12, 7.1), ('s', [], '2H', 5.27, 5.27)] | 16 | 11 | 16 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)c1cccs1 | 23 | 23 | [0.15989649 0.31679689 0.35541761 0.42695313] | [0.1474693 0.49218754 0.85001971 0.58906254] | 13C NMR | 100 MHz | CDCl3 | 179.21, 148.59, 143.05, 140.93, 135.77, 135.62, 134.16, 129.78, 129.68, 129.30, 129.20, 128.87, 128.51, 128.03, 127.78, 127.07, 51.21 | null | [(179.21, None, None), (148.59, None, None), (143.05, None, None), (140.93, None, None), (135.77, None, None), (135.62, None, None), (134.16, None, None), (129.78, None, None), (129.68, None, None), (129.3, None, None), (129.2, None, None), (128.87, None, None), (128.51, None, None), (128.03, None, None), (127.78, None... | 21 | 17 | 17 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)C1CC1 | 23 | 23 | [0.15934418 0.74140629 0.33884802 0.85156257] | [0.14857395 0.89062507 0.65946949 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.651 (s, 1H), 7.590-7.566 (m, 2H), 7.455-7.427 (m, 3H), 7.363 7.331 (m, 3H), 7.094-7.070 (m, 2H), 5.209 (s, 2H), 3.125-3.062 (m, 1H), 1.231-1.192 (m, 2H), 1.029-0.983 (m, 2H) | null | [('s', [], '1H', 7.65, 7.65), ('m', [], '2H', 7.59, 7.57), ('m', [], '3H', 7.46, 7.43), ('m', [], '3H', 7.33, 7.33), ('m', [], '2H', 7.09, 7.07), ('s', [], '2H', 5.21, 5.21), ('m', [], '1H', 3.12, 3.06), ('m', [], '2H', 1.23, 1.19), ('m', [], '2H', 1.03, 0.98)] | 18 | 10 | 18 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)C1CC1 | 23 | 23 | [0.15934418 0.74140629 0.33884802 0.85156257] | [0.14857395 0.89062507 0.65946949 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 196.61, 148.90, 141.92, 135.81, 129.77, 129.34, 129.31, 128.92, 128.54, 127.13, 124.83, 51.17, 17.23, 11.80 | null | [(196.61, None, None), (148.9, None, None), (141.92, None, None), (135.81, None, None), (129.77, None, None), (129.34, None, None), (129.31, None, None), (128.92, None, None), (128.54, None, None), (127.13, None, None), (124.83, None, None), (51.17, None, None), (17.23, None, None), (11.8, None, None)] | 20 | 15 | 14 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)C1CCCC1 | 24 | 24 | [0.15823954 0.37148439 0.35376064 0.48164067] | [0.14802163 0.54765628 0.84946742 0.64453125] | 1H NMR | 400 MHz | CDCl3 | 7.637 (s, 1H), 7.569-7.544 (m, 2H), 7.451-7.415 (m, 3H), 7.366-7.315 (m, 3H), 7.093-7.070 (m, 2H), 5.186 (s, 2H), 3.944-3.863 (m, 1H), 1.990-1.927 (m, 2H), 1.904-1.848 (m, 2H), 1.756-1.714 (m, 2H), 1.659-1.599 (m, 2H) | null | [('s', [], '1H', 7.64, 7.64), ('m', [], '2H', 7.57, 7.54), ('m', [], '3H', 7.45, 7.42), ('m', [], '3H', 7.37, 7.32), ('m', [], '2H', 7.09, 7.07), ('s', [], '2H', 5.19, 5.19), ('m', [], '1H', 3.94, 3.86), ('m', [], '2H', 1.99, 1.93), ('m', [], '2H', 1.9, 1.85), ('m', [], '2H', 1.76, 1.71), ('m', [], '2H', 1.66, 1.6)] | 22 | 11 | 22 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)C1CCCC1 | 24 | 24 | [0.15823954 0.37148439 0.35376064 0.48164067] | [0.14802163 0.54765628 0.84946742 0.64453125] | 13C NMR | 100 MHz | CDCl3 | 199.73, 148.72, 141.54, 135.90, 129.89, 129.65, 129.34, 129.28, 128.87, 128.49, 127.11, 125.52, 51.08, 46.85, 30.09, 26.46 | null | [(199.73, None, None), (148.72, None, None), (141.54, None, None), (135.9, None, None), (129.89, None, None), (129.65, None, None), (129.34, None, None), (129.28, None, None), (128.87, None, None), (128.49, None, None), (127.11, None, None), (125.52, None, None), (51.08, None, None), (46.85, None, None), (30.09, None, ... | 22 | 16 | 16 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)C1CCCCC1 | 25 | 25 | [0.15796338 0.09550781 0.35127521 0.20488282] | [0.14802163 0.26992189 0.84946742 0.36757814] | 1H NMR | 400 MHz | CDCl3 | 7.637 (s, 1H), 7.570-7.546 (m, 2H), 7.462-7.416 (m, 3H), 7.364-7.316 (m, 3H), 7.090-7.066 (m, 2H), 5.185 (s, 2H), 3.522-3.448 (m, 1H), 1.967-1.929 (m, 2H), 1.821-1.773 (m, 2H), 1.725-1.674 (m, 1H), 1.537-1.348 (m, 5H) | null | [('s', [], '1H', 7.64, 7.64), ('m', [], '2H', 7.57, 7.55), ('m', [], '3H', 7.46, 7.42), ('m', [], '3H', 7.36, 7.32), ('m', [], '2H', 7.09, 7.07), ('s', [], '2H', 5.18, 5.18), ('m', [], '1H', 3.52, 3.45), ('m', [], '2H', 1.97, 1.93), ('m', [], '2H', 1.82, 1.77), ('m', [], '1H', 1.73, 1.67), ('m', [], '5H', 1.54, 1.35)] | 24 | 12 | 24 |
10.1039_d3cc06196e | O=C(c1cn(Cc2ccccc2)c(-c2ccccc2)n1)C1CCCCC1 | 25 | 25 | [0.15796338 0.09550781 0.35127521 0.20488282] | [0.14802163 0.26992189 0.84946742 0.36757814] | 13C NMR | 100 MHz | CDCl3 | 200.32, 148.68, 140.88, 135.86, 129.77, 129.70, 129.37, 129.29, 128.88, 128.49, 127.10, 125.72, 51.10, 45.75, 29.07, 26.17, 25.84 | null | [(200.32, None, None), (148.68, None, None), (140.88, None, None), (135.86, None, None), (129.77, None, None), (129.7, None, None), (129.37, None, None), (129.29, None, None), (128.88, None, None), (128.49, None, None), (127.1, None, None), (125.72, None, None), (51.1, None, None), (45.75, None, None), (29.07, None, No... | 23 | 17 | 17 |
10.1039_d3cc06196e | O=C(/C=C/NCc1ccccc1)c1ccccc1 | 25 | 25 | [0.16790513 0.55156253 0.40264093 0.61406253] | [0.14912627 0.6589844 0.84836274 0.72773442] | 1H NMR | 400 MHz | CDCl3 | 10.615 (brs, 1H), 7.897-7.876 (m, 2H), 7.432-7.407 (m, 3H), 7.364-7.342 (m, 2H), 7.317-7.285 (m, 2H), 7.042-6.986 (m, 1H), 5.789-5.766 (m, 1H), 4.469-4.449 (m, 2H) | null | [('brs', [], '1H', 10.62, 10.62), ('m', [], '2H', 7.9, 7.88), ('m', [], '3H', 7.43, 7.41), ('m', [], '2H', 7.36, 7.34), ('m', [], '2H', 7.32, 7.29), ('m', [], '1H', 7.04, 6.99), ('m', [], '1H', 5.79, 5.77), ('m', [], '2H', 4.47, 4.45)] | 15 | 10 | 14 |
10.1021_acscatal.8b01412 | S(C(=O)c1ccccc1N(C)C(=O)C(C)=C)c1ccccc1 | 6 | 6 | [0.12460938 0.42421877 0.23835019 0.52343754] | [0.12233456 0.53164064 0.87555151 0.60273442] | 1H NMR | 300 MHz | CDCl3 | 7.95 (dd, J = 7.8, 1.6 Hz, 1H), 7.56 (t, J = 7.3 Hz, 1H), 7.51-7.40 (m, 6H), 7.23 (d, J = 7.2 Hz, 1H), 5.02 (brs, 2H), 3.31 (s, 3H), 1.77 (s, 3H) | null | [('dd', ['7.8Hz', '1.6Hz'], '1H', 7.95, 7.95), ('t', ['7.3Hz'], '1H', 7.56, 7.56), ('m', [], '6H', 7.51, 7.4), ('d', ['7.2Hz'], '1H', 7.23, 7.23), ('brs', [], '2H', 5.02, 5.02), ('s', [], '3H', 3.31, 3.31), ('s', [], '3H', 1.77, 1.77)] | 17 | 10 | 17 |
10.1021_acscatal.8b01412 | c1ccc(CN(c2c(C(Sc3ccccc3)=O)cccc2)C(C(=C)C)=O)cc1 | 6 | 6 | [0.12460938 0.62578128 0.23784468 0.72890627] | [0.12182905 0.73515628 0.87352947 0.82421883] | 1H NMR | 500 MHz | CDCl3 | 7.96 (d, J = 7.5 Hz, 1H), 7.51-7.44 (m, 5H), 7.39-7.31 (m, 2H), 7.29-7.15 (m, 5H), 6.77 (d, J = 5.6 Hz, 1H), 5.72 (d, J = 14.0 Hz, 1H), 5.03 (s, 1H), 5.00 (s, 1H), 4.12 (d, J = 14.1 Hz, 1H), 1.79 (s, 3H) | null | [('d', ['7.5Hz'], '1H', 7.96, 7.96), ('m', [], '5H', 7.51, 7.44), ('m', [], '2H', 7.39, 7.31), ('m', [], '5H', 7.29, 7.15), ('d', ['5.6Hz'], '1H', 6.77, 6.77), ('d', ['14.0Hz'], '1H', 5.72, 5.72), ('s', [], '1H', 5.03, 5.03), ('s', [], '1H', 5.0, 5.0), ('d', ['14.1Hz'], '1H', 4.12, 4.12), ('s', [], '3H', 1.79, 1.79)] | 21 | 13 | 21 |
10.1021_acscatal.8b01412 | c1ccc(CN(c2c(C(Sc3ccccc3)=O)cccc2)C(C(=C)C)=O)cc1 | 6 | 6 | [0.12460938 0.62578128 0.23784468 0.72890627] | [0.12182905 0.73515628 0.87352947 0.82421883] | 13C NMR | 125 MHz | CDCl3 | 189.89, 171.28, 140.45, 137.35, 134.92, 132.66, 131.29, 129.92, 129.81, 129.51, 129.18, 128.51, 128.02, 127.54, 127.30, 119.55, 53.25, 20.57 | null | [(189.89, None, None), (171.28, None, None), (140.45, None, None), (137.35, None, None), (134.92, None, None), (132.66, None, None), (131.29, None, None), (129.92, None, None), (129.81, None, None), (129.51, None, None), (129.18, None, None), (128.51, None, None), (128.02, None, None), (127.54, None, None), (127.3, Non... | 24 | 20 | 18 |
10.1021_acscatal.8b01412 | Cc1ccc(S(=O)(=O)N(c2c(C(Sc3ccccc3)=O)cccc2)C(C(=C)C)=O)cc1 | 7 | 7 | [0.12460938 0.08979493 0.23885572 0.19179689] | [0.12182905 0.19824221 0.87605705 0.28613283] | 1H NMR | 500 MHz | CDCl3 | 8.09 (dd, J = 7.3, 1.8 Hz, 1H), 7.86 (d, J = 8.3 Hz, 2H), 7.61-7.54 (m, 2H), 7.42 (s, 5H), 7.30-7.22 (m, 3H), 5.36 (s, 1H), 5.13 (s, 1H), 2.40 (s, 3H), 1.72 (s, 3H) | null | [('dd', ['7.3Hz', '1.8Hz'], '1H', 8.09, 8.09), ('d', ['8.3Hz'], '2H', 7.86, 7.86), ('m', [], '2H', 7.61, 7.54), ('s', [], '5H', 7.42, 7.42), ('m', [], '3H', 7.3, 7.22), ('s', [], '1H', 5.36, 5.36), ('s', [], '1H', 5.13, 5.13), ('s', [], '3H', 2.4, 2.4), ('s', [], '3H', 1.72, 1.72)] | 21 | 12 | 21 |
10.1021_acscatal.8b01412 | Cc1ccc(S(=O)(=O)N(c2c(C(Sc3ccccc3)=O)cccc2)C(C(=C)C)=O)cc1 | 7 | 7 | [0.12460938 0.08979493 0.23885572 0.19179689] | [0.12182905 0.19824221 0.87605705 0.28613283] | 13C NMR | 125 MHz | CDCl3 | 189.77, 170.10, 144.89, 139.36, 136.18, 135.91, 134.77, 134.00, 133.00, 132.84, 129.93, 129.87, 129.76, 129.35, 127.51, 123.07, 21.80, 19.78 | null | [(189.77, None, None), (170.1, None, None), (144.89, None, None), (139.36, None, None), (136.18, None, None), (135.91, None, None), (134.77, None, None), (134.0, None, None), (133.0, None, None), (132.84, None, None), (129.93, None, None), (129.87, None, None), (129.76, None, None), (129.35, None, None), (127.51, None,... | 24 | 20 | 18 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1ccccc1C | 7 | 7 | [0.12486213 0.31679689 0.26337318 0.42539065] | [0.12233456 0.43828128 0.87454054 0.54453127] | 1H NMR | 500 MHz | CDCl3 | 8.01 (d, J = 7.3 Hz, 1H), 7.47 (d, J = 7.5 Hz, 1H), 7.40-7.35 (m, 3H), 7.34-7.18 (m, 7H), 6.73 (d, J = 6.3 Hz, 1H), 5.76 (d, J = 14.3 Hz, 1H), 5.06 (s, 1H), 4.99 (s, 1H), 4.08 (d, J = 14.3 Hz, 1H), 2.44 (s, 3H), 1.79 (s, 3H) | null | [('d', ['7.3Hz'], '1H', 8.01, 8.01), ('d', ['7.5Hz'], '1H', 7.47, 7.47), ('m', [], '3H', 7.4, 7.35), ('m', [], '7H', 7.34, 7.18), ('d', ['6.3Hz'], '1H', 6.73, 6.73), ('d', ['14.3Hz'], '1H', 5.76, 5.76), ('s', [], '1H', 5.06, 5.06), ('s', [], '1H', 4.99, 4.99), ('d', ['14.3Hz'], '1H', 4.08, 4.08), ('s', [], '3H', 2.44, ... | 23 | 15 | 23 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1ccccc1C | 7 | 7 | [0.12486213 0.31679689 0.26337318 0.42539065] | [0.12233456 0.43828128 0.87454054 0.54453127] | 13C NMR | 125 MHz | CDCl3 | 189.47, 171.28, 142.43, 140.49, 140.30, 137.32, 136.29, 135.03, 132.57, 131.45, 131.06, 130.61, 129.95, 129.20, 128.48, 128.01, 127.54, 126.93, 126.76, 119.40, 53.20, 20.93, 20.62 | null | [(189.47, None, None), (171.28, None, None), (142.43, None, None), (140.49, None, None), (140.3, None, None), (137.32, None, None), (136.29, None, None), (135.03, None, None), (132.57, None, None), (131.45, None, None), (131.06, None, None), (130.61, None, None), (129.95, None, None), (129.2, None, None), (128.48, None... | 25 | 23 | 23 |
10.1021_acscatal.8b01412 | CCc1c(SC(c2c(N(Cc3ccccc3)C(C(C)=C)=O)cccc2)=O)cccc1 | 7 | 7 | [0.12460938 0.57578127 0.26337318 0.68515631] | [0.12233456 0.69765627 0.87403501 0.80468758] | 1H NMR | 500 MHz | CDCl3 | 8.01 (d, J = 7.4 Hz, 1H), 7.50-7.18 (m, 11H), 6.72 (d, J = 6.4 Hz, 1H), 5.76 (d, J = 14.3 Hz, 1H), 5.06 (s, 1H), 4.99 (s, 1H), 4.08 (d, J = 14.2 Hz, 1H), 2.80 (q, J = 7.5 Hz, 2H), 1.79 (s, 3H), 1.23 (t, J = 7.5 Hz, 3H) | null | [('d', ['7.4Hz'], '1H', 8.01, 8.01), ('m', [], '11H', 7.5, 7.18), ('d', ['6.4Hz'], '1H', 6.72, 6.72), ('d', ['14.3Hz'], '1H', 5.76, 5.76), ('s', [], '1H', 5.06, 5.06), ('s', [], '1H', 4.99, 4.99), ('d', ['14.2Hz'], '1H', 4.08, 4.08), ('q', ['7.5Hz'], '2H', 2.8, 2.8), ('s', [], '3H', 1.79, 1.79), ('t', ['7.5Hz'], '3H', ... | 25 | 16 | 25 |
10.1021_acscatal.8b01412 | CCc1c(SC(c2c(N(Cc3ccccc3)C(C(C)=C)=O)cccc2)=O)cccc1 | 7 | 7 | [0.12460938 0.57578127 0.26337318 0.68515631] | [0.12233456 0.69765627 0.87403501 0.80468758] | 13C NMR | 125 MHz | CDCl3 | 189.91, 171.33, 147.97, 140.52, 140.29, 137.34, 136.78, 135.09, 132.56, 131.52, 130.83, 129.98, 129.50, 129.22, 128.50, 128.02, 127.55, 126.98, 126.07, 119.39, 53.20, 27.58, 20.64, 15.33 | null | [(189.91, None, None), (171.33, None, None), (147.97, None, None), (140.52, None, None), (140.29, None, None), (137.34, None, None), (136.78, None, None), (135.09, None, None), (132.56, None, None), (131.52, None, None), (130.83, None, None), (129.98, None, None), (129.5, None, None), (129.22, None, None), (128.5, None... | 26 | 24 | 24 |
10.1021_acscatal.8b01412 | CC(C)(C)c1c(SC(c2c(N(Cc3ccccc3)C(C(C)=C)=O)cccc2)=O)cccc1 | 8 | 8 | [0.12486213 0.09477539 0.26387869 0.20371094] | [0.12233456 0.21640625 0.87352947 0.32421875] | 1H NMR | 500 MHz | CDCl3 | 8.01 (d, J = 7.3 Hz, 1H), 7.56 (d, J = 7.8 Hz, 1H), 7.44-7.36 (m, 3H), 7.34-7.29 (m, 2H), 7.25-7.19 (m, 5H), 6.71 (d, J = 6.8 Hz, 1H), 5.76 (d, J = 14.4 Hz, 1H), 5.10 (s, 1H), 4.98 (s, 1H), 4.08 (d, J = 14.3 Hz, 1H), 1.80 (s, 3H), 1.50 (s, 9H) | null | [('d', ['7.3Hz'], '1H', 8.01, 8.01), ('d', ['7.8Hz'], '1H', 7.56, 7.56), ('m', [], '3H', 7.44, 7.36), ('m', [], '2H', 7.34, 7.29), ('m', [], '5H', 7.25, 7.19), ('d', ['6.8Hz'], '1H', 6.71, 6.71), ('d', ['14.4Hz'], '1H', 5.76, 5.76), ('s', [], '1H', 5.1, 5.1), ('s', [], '1H', 4.98, 4.98), ('d', ['14.3Hz'], '1H', 4.08, 4... | 29 | 15 | 29 |
10.1021_acscatal.8b01412 | CC(C)(C)c1c(SC(c2c(N(Cc3ccccc3)C(C(C)=C)=O)cccc2)=O)cccc1 | 8 | 8 | [0.12486213 0.09477539 0.26387869 0.20371094] | [0.12233456 0.21640625 0.87352947 0.32421875] | 13C NMR | 125 MHz | CDCl3 | 189.49, 171.39, 152.71, 140.57, 140.34, 140.16, 137.31, 135.12, 132.48, 131.73, 130.30, 129.91, 129.24, 128.49, 128.03, 127.54, 127.44, 127.08, 125.82, 119.37, 53.20, 36.55, 31.03, 20.71 | null | [(189.49, None, None), (171.39, None, None), (152.71, None, None), (140.57, None, None), (140.34, None, None), (140.16, None, None), (137.31, None, None), (135.12, None, None), (132.48, None, None), (131.73, None, None), (130.3, None, None), (129.91, None, None), (129.24, None, None), (128.49, None, None), (128.03, Non... | 28 | 24 | 24 |
10.1021_acscatal.8b01412 | C[Si](C)(C)c1c(SC(c2c(N(Cc3ccccc3)C(C(=C)C)=O)cccc2)=O)cccc1 | 8 | 8 | [0.12460938 0.35449223 0.26994486 0.46250002] | [0.12233456 0.4757813 0.87352947 0.56562505] | 1H NMR | 500 MHz | CDCl3 | 7.99 (d, J = 7.4 Hz, 1H), 7.64 (d, J = 7.2 Hz, 1H), 7.50-7.30 (m, 6H), 7.27-7.18 (m, 4H), 6.74 (d, J = 6.9 Hz, 1H), 5.75 (d, J = 14.4 Hz, 1H), 5.06 (s, 1H), 4.98 (s, 1H), 4.09 (d, J = 14.4 Hz, 1H), 1.80 (s, 3H), 0.37 (s, 9H) | null | [('d', ['7.4Hz'], '1H', 7.99, 7.99), ('d', ['7.2Hz'], '1H', 7.64, 7.64), ('m', [], '6H', 7.5, 7.3), ('m', [], '4H', 7.27, 7.18), ('d', ['6.9Hz'], '1H', 6.74, 6.74), ('d', ['14.4Hz'], '1H', 5.75, 5.75), ('s', [], '1H', 5.06, 5.06), ('s', [], '1H', 4.98, 4.98), ('d', ['14.4Hz'], '1H', 4.09, 4.09), ('s', [], '3H', 1.8, 1.... | 29 | 15 | 29 |
10.1021_acscatal.8b01412 | C[Si](C)(C)c1c(SC(c2c(N(Cc3ccccc3)C(C(=C)C)=O)cccc2)=O)cccc1 | 8 | 8 | [0.12460938 0.35449223 0.26994486 0.46250002] | [0.12233456 0.4757813 0.87352947 0.56562505] | 13C NMR | 125 MHz | CDCl3 | 189.83, 171.31, 145.44, 140.53, 137.43, 137.30, 135.72, 134.72, 133.31, 132.66, 131.68, 130.23, 129.90, 129.23, 128.48, 128.10, 127.53, 119.35, 53.21, 20.65, 0.23 | null | [(189.83, None, None), (171.31, None, None), (145.44, None, None), (140.53, None, None), (137.43, None, None), (137.3, None, None), (135.72, None, None), (134.72, None, None), (133.31, None, None), (132.66, None, None), (131.68, None, None), (130.23, None, None), (129.9, None, None), (129.23, None, None), (128.48, None... | 27 | 23 | 21 |
10.1021_acscatal.8b01412 | CC[Si](CC)(CC)c1c(SC(c2c(N(Cc3ccccc3)C(C(=C)C)=O)cccc2)=O)cccc1 | 8 | 8 | [0.12486213 0.59492192 0.26893384 0.70351564] | [0.12233456 0.71640631 0.87352947 0.82421883] | 1H NMR | 500 MHz | CDCl3 | 7.98 (d, J = 7.5 Hz, 1H), 7.59 (d, J = 7.4 Hz, 1H), 7.52-7.37 (m, 5H), 7.33 (t, J = 7.3 Hz, 1H), 7.28-7.19 (m, 4H), 6.73 (d, J = 7.0 Hz, 1H), 5.75 (d, J = 14.3 Hz, 1H), 5.07 (s, 1H), 4.98 (s, 1H), 4.08 (d, J = 14.4 Hz, 1H), 1.80 (s, 3H), 0.93 (s, 15H) | null | [('d', ['7.5Hz'], '1H', 7.98, 7.98), ('d', ['7.4Hz'], '1H', 7.59, 7.59), ('m', [], '5H', 7.52, 7.37), ('t', ['7.3Hz'], '1H', 7.33, 7.33), ('m', [], '4H', 7.28, 7.19), ('d', ['7.0Hz'], '1H', 6.73, 6.73), ('d', ['14.3Hz'], '1H', 5.75, 5.75), ('s', [], '1H', 5.07, 5.07), ('s', [], '1H', 4.98, 4.98), ('d', ['14.4Hz'], '1H'... | 35 | 16 | 35 |
10.1021_acscatal.8b01412 | CC[Si](CC)(CC)c1c(SC(c2c(N(Cc3ccccc3)C(C(=C)C)=O)cccc2)=O)cccc1 | 8 | 8 | [0.12486213 0.59492192 0.26893384 0.70351564] | [0.12233456 0.71640631 0.87352947 0.82421883] | 13C NMR | 125 MHz | CDCl3 | 189.75, 171.35, 142.34, 140.58, 140.47, 137.51, 137.32, 136.81, 134.85, 133.72, 132.62, 131.74, 130.07, 129.85, 129.25, 129.01, 128.49, 128.11, 127.55, 119.33, 53.14, 20.66, 7.68, 4.38 | null | [(189.75, None, None), (171.35, None, None), (142.34, None, None), (140.58, None, None), (140.47, None, None), (137.51, None, None), (137.32, None, None), (136.81, None, None), (134.85, None, None), (133.72, None, None), (132.62, None, None), (131.74, None, None), (130.07, None, None), (129.85, None, None), (129.25, No... | 30 | 24 | 24 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2ccccc2C(=O)Sc2ccccc2Br)cc1 | 9 | 9 | [0.12460938 0.09458008 0.26362592 0.20351564] | [0.12233456 0.21640625 0.87352947 0.32343751] | 1H NMR | 500 MHz | CDCl3 | 8.03 (dd, J = 7.6, 1.3 Hz, 1H), 7.74 (dd, J = 8.0, 1.1 Hz, 1H), 7.60 (d, J = 7.0 Hz, 1H), 7.44-7.30 (m, 4H), 7.25-7.19 (m, 5H), 6.74 (d, J = 6.5 Hz, 1H), 5.74 (d, J = 14.4 Hz, 1H), 5.07 (s, 1H), 5.00 (s, 1H), 4.13 (d, J = 14.3 Hz, 1H), 1.80 (s, 3H) | null | [('dd', ['7.6Hz', '1.3Hz'], '1H', 8.03, 8.03), ('dd', ['8.0Hz', '1.1Hz'], '1H', 7.74, 7.74), ('d', ['7.0Hz'], '1H', 7.6, 7.6), ('m', [], '4H', 7.44, 7.3), ('m', [], '5H', 7.25, 7.19), ('d', ['6.5Hz'], '1H', 6.74, 6.74), ('d', ['14.4Hz'], '1H', 5.74, 5.74), ('s', [], '1H', 5.07, 5.07), ('s', [], '1H', 5.0, 5.0), ('d', [... | 20 | 14 | 20 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2ccccc2C(=O)Sc2ccccc2Br)cc1 | 9 | 9 | [0.12460938 0.09458008 0.26362592 0.20351564] | [0.12233456 0.21640625 0.87352947 0.32343751] | 13C NMR | 125 MHz | CDCl3 | 188.06, 171.35, 140.45, 137.57, 137.28, 134.46, 133.85, 132.88, 131.69, 131.48, 129.99, 129.93, 129.21, 129.08, 128.49, 128.30, 128.09, 127.54, 119.51, 53.21, 20.64 | null | [(188.06, None, None), (171.35, None, None), (140.45, None, None), (137.57, None, None), (137.28, None, None), (134.46, None, None), (133.85, None, None), (132.88, None, None), (131.69, None, None), (131.48, None, None), (129.99, None, None), (129.93, None, None), (129.21, None, None), (129.08, None, None), (128.49, No... | 24 | 22 | 21 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2ccccc2C(=O)Sc2cccc(OC)c2)cc1 | 9 | 9 | [0.12435663 0.35429691 0.30785849 0.46210938] | [0.12233456 0.4757813 0.87454054 0.58359377] | 1H NMR | 500 MHz | CDCl3 | 7.94 (dd, J = 7.4, 1.7 Hz, 1H), 7.38-7.29 (m, 3H), 7.25-7.20 (m, 5H), 7.08 (d, J = 7.6 Hz, 1H), 7.04 (s, 1H), 6.98 (dd, J = 8.3, 1.9 Hz, 1H), 6.77 (d, J = 6.2 Hz, 1H), 5.72 (d, J = 14.3 Hz, 1H), 5.04 (s, 1H), 5.00 (s, 1H), 4.13 (d, J = 14.3 Hz, 1H), 3.81 (s, 3H), 1.80 (s, 3H) | null | [('dd', ['7.4Hz', '1.7Hz'], '1H', 7.94, 7.94), ('m', [], '3H', 7.38, 7.29), ('m', [], '5H', 7.25, 7.2), ('d', ['7.6Hz'], '1H', 7.08, 7.08), ('s', [], '1H', 7.04, 7.04), ('dd', ['8.3Hz', '1.9Hz'], '1H', 6.98, 6.98), ('d', ['6.2Hz'], '1H', 6.77, 6.77), ('d', ['14.3Hz'], '1H', 5.72, 5.72), ('s', [], '1H', 5.04, 5.04), ('s... | 23 | 15 | 23 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2ccccc2C(=O)Sc2cccc(OC)c2)cc1 | 9 | 9 | [0.12435663 0.35429691 0.30785849 0.46210938] | [0.12233456 0.4757813 0.87454054 0.58359377] | 13C NMR | 125 MHz | CDCl3 | 189.69, 171.11, 160.01, 140.32, 137.23, 134.73, 132.60, 131.12, 130.15, 129.67, 129.03, 128.40, 128.06, 127.93, 127.44, 126.96, 120.03, 119.45, 115.76, 55.38, 53.14, 20.45 | null | [(189.69, None, None), (171.11, None, None), (160.01, None, None), (140.32, None, None), (137.23, None, None), (134.73, None, None), (132.6, None, None), (131.12, None, None), (130.15, None, None), (129.67, None, None), (129.03, None, None), (128.4, None, None), (128.06, None, None), (127.93, None, None), (127.44, None... | 25 | 23 | 22 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1ccc(Br)cc1 | 9 | 9 | [0.12460938 0.61015628 0.29117649 0.7257813 ] | [0.12233456 0.73515628 0.87352947 0.82421883] | 1H NMR | 500 MHz | CDCl3 | 7.96-7.92 (m, 1H), 7.59 (d, J = 8.3 Hz, 2H), 7.40-7.18 (m, 9H), 6.80 (d, J = 5.1 Hz, 1H), 5.68 (d, J = 14.4 Hz, 1H), 5.00 (brs, 2H), 4.13 (d, J = 14.0 Hz, 1H), 1.78 (s, 3H) | null | [('m', [], '1H', 7.96, 7.92), ('d', ['8.3Hz'], '2H', 7.59, 7.59), ('m', [], '9H', 7.4, 7.18), ('d', ['5.1Hz'], '1H', 6.8, 6.8), ('d', ['14.4Hz'], '1H', 5.68, 5.68), ('brs', [], '2H', 5.0, 5.0), ('d', ['14.0Hz'], '1H', 4.13, 4.13), ('s', [], '3H', 1.78, 1.78)] | 20 | 12 | 20 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1ccc(Br)cc1 | 9 | 9 | [0.12460938 0.61015628 0.29117649 0.7257813 ] | [0.12233456 0.73515628 0.87352947 0.82421883] | 13C NMR | 125 MHz | CDCl3 | 189.18, 171.24, 140.58, 140.43, 137.25, 136.35, 134.58, 132.94, 132.72, 131.31, 129.82, 129.18, 128.54, 128.08, 127.59, 126.40, 124.67, 119.64, 53.36, 20.55 | null | [(189.18, None, None), (171.24, None, None), (140.58, None, None), (140.43, None, None), (137.25, None, None), (136.35, None, None), (134.58, None, None), (132.94, None, None), (132.72, None, None), (131.31, None, None), (129.82, None, None), (129.18, None, None), (128.54, None, None), (128.08, None, None), (127.59, No... | 24 | 20 | 20 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2ccccc2C(=O)Sc2ccc(OC)cc2)cc1 | 10 | 10 | [0.12435663 0.09316407 0.30634193 0.20546877] | [0.12233456 0.2169922 0.87352947 0.32363283] | 1H NMR | 500 MHz | CDCl3 | 7.95 (dd, J = 7.6, 1.1 Hz, 1H), 7.40 (d, J = 8.6 Hz, 2H), 7.38-7.30 (m, 2H), 7.25-7.18 (m, 5H), 7.00 (d, J = 8.6 Hz, 2H), 6.75 (d, J = 6.8 Hz, 1H), 5.73 (d, J = 14.4 Hz, 1H), 5.04 (s, 1H), 5.00 (s, 1H), 4.10 (d, J = 14.2 Hz, 1H), 3.86 (s, 3H), 1.79 (s, 3H) | null | [('dd', ['7.6Hz', '1.1Hz'], '1H', 7.95, 7.95), ('d', ['8.6Hz'], '2H', 7.4, 7.4), ('m', [], '2H', 7.38, 7.3), ('m', [], '5H', 7.25, 7.18), ('d', ['8.6Hz'], '2H', 7.0, 7.0), ('d', ['6.8Hz'], '1H', 6.75, 6.75), ('d', ['14.4Hz'], '1H', 5.73, 5.73), ('s', [], '1H', 5.04, 5.04), ('s', [], '1H', 5.0, 5.0), ('d', ['14.2Hz'], '... | 23 | 13 | 23 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2ccccc2C(=O)Sc2ccc(OC)cc2)cc1 | 10 | 10 | [0.12435663 0.09316407 0.30634193 0.20546877] | [0.12233456 0.2169922 0.87352947 0.32363283] | 13C NMR | 125 MHz | CDCl3 | 190.93, 171.28, 161.07, 140.44, 140.31, 137.37, 136.51, 134.93, 132.54, 131.25, 129.79, 129.17, 128.49, 127.98, 127.51, 119.49, 117.83, 115.21, 55.50, 53.22, 20.56 | null | [(190.93, None, None), (171.28, None, None), (161.07, None, None), (140.44, None, None), (140.31, None, None), (137.37, None, None), (136.51, None, None), (134.93, None, None), (132.54, None, None), (131.25, None, None), (129.79, None, None), (129.17, None, None), (128.49, None, None), (127.98, None, None), (127.51, No... | 25 | 21 | 21 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1ccc(C)cc1C | 10 | 10 | [0.12460938 0.35195314 0.29370406 0.46523439] | [0.12284008 0.4757813 0.87504598 0.58125005] | 1H NMR | 500 MHz | CDCl3 | 8.00 (d, J = 7.3 Hz, 1H), 7.38-7.17 (m, 9H), 7.08 (d, J = 7.6 Hz, 1H), 6.71 (d, J = 6.6 Hz, 1H), 5.76 (d, J = 14.4 Hz, 1H), 5.06 (s, 1H), 4.98 (s, 1H), 4.07 (d, J = 14.3 Hz, 1H), 2.39 (s, 3H), 2.36 (s, 3H), 1.78 (s, 3H) | null | [('d', ['7.3Hz'], '1H', 8.0, 8.0), ('m', [], '9H', 7.38, 7.17), ('d', ['7.6Hz'], '1H', 7.08, 7.08), ('d', ['6.6Hz'], '1H', 6.71, 6.71), ('d', ['14.4Hz'], '1H', 5.76, 5.76), ('s', [], '1H', 5.06, 5.06), ('s', [], '1H', 4.98, 4.98), ('d', ['14.3Hz'], '1H', 4.07, 4.07), ('s', [], '3H', 2.39, 2.39), ('s', [], '3H', 2.36, 2... | 25 | 15 | 25 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1ccc(C)cc1C | 10 | 10 | [0.12460938 0.35195314 0.29370406 0.46523439] | [0.12284008 0.4757813 0.87504598 0.58125005] | 13C NMR | 125 MHz | CDCl3 | 189.95, 171.26, 142.15, 140.88, 140.47, 140.19, 137.31, 136.13, 135.06, 132.46, 131.94, 131.41, 129.90, 129.17, 128.44, 127.96, 127.78, 127.49, 123.27, 119.31, 53.14, 21.38, 20.79, 20.60 | null | [(189.95, None, None), (171.26, None, None), (142.15, None, None), (140.88, None, None), (140.47, None, None), (140.19, None, None), (137.31, None, None), (136.13, None, None), (135.06, None, None), (132.46, None, None), (131.94, None, None), (131.41, None, None), (129.9, None, None), (129.17, None, None), (128.44, Non... | 26 | 24 | 24 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2ccccc2C(=O)Sc2ccc(OC)c(OC)c2)cc1 | 10 | 10 | [0.12486213 0.6117188 0.308364 0.72421881] | [0.12284008 0.73515628 0.87352947 0.8429688 ] | 1H NMR | 500 MHz | CDCl3 | 7.98-7.91 (m, 1H), 7.38-7.31 (m, 2H), 7.25-7.20 (m, 5H), 7.08 (d, J = 8.1 Hz, 1H), 6.99-6.93 (m, 2H), 6.77 (d, J = 5.7 Hz, 1H), 5.75 (d, J = 14.1 Hz, 1H), 5.04 (s, 1H), 5.01 (s, 1H), 4.12 (d, J = 14.2 Hz, 1H), 3.92 (s, 3H), 3.90 (s, 3H), 1.80 (s, 3H) | null | [('m', [], '1H', 7.98, 7.91), ('m', [], '2H', 7.38, 7.31), ('m', [], '5H', 7.25, 7.2), ('d', ['8.1Hz'], '1H', 7.08, 7.08), ('m', [], '2H', 6.99, 6.93), ('d', ['5.7Hz'], '1H', 6.77, 6.77), ('d', ['14.1Hz'], '1H', 5.75, 5.75), ('s', [], '1H', 5.04, 5.04), ('s', [], '1H', 5.01, 5.01), ('d', ['14.2Hz'], '1H', 4.12, 4.12), ... | 25 | 15 | 25 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2ccccc2C(=O)Sc2ccc(OC)c(OC)c2)cc1 | 10 | 10 | [0.12486213 0.6117188 0.308364 0.72421881] | [0.12284008 0.73515628 0.87352947 0.8429688 ] | 13C NMR | 125 MHz | CDCl3 | 190.84, 171.15, 150.65, 149.45, 140.34, 137.31, 134.87, 132.53, 131.11, 129.69, 129.07, 128.43, 128.22, 127.92, 127.46, 119.51, 117.93, 117.56, 111.81, 56.08, 55.99, 53.22, 20.48 | null | [(190.84, None, None), (171.15, None, None), (150.65, None, None), (149.45, None, None), (140.34, None, None), (137.31, None, None), (134.87, None, None), (132.53, None, None), (131.11, None, None), (129.69, None, None), (129.07, None, None), (128.43, None, None), (128.22, None, None), (127.92, None, None), (127.46, No... | 26 | 24 | 23 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1cc(C)cc(C)c1 | 11 | 11 | [0.12460938 0.09296876 0.29471508 0.22441407] | [0.12233456 0.23515626 0.87555151 0.34179691] | 1H NMR | 500 MHz | CDCl3 | 7.95 (dd, J = 7.6, 1.4 Hz, 1H), 7.38-7.34 (m, 1H), 7.33-7.29 (m, 1H), 7.25-7.20 (m, 5H), 7.12 (s, 2H), 7.09 (s, 1H), 6.74 (d, J = 6.5 Hz, 1H), 5.74 (d, J = 14.3 Hz, 1H), 5.06 (s, 1H), 5.00 (s, 1H), 4.11 (d, J = 14.8 Hz, 1H), 2.36 (s, 6H), 1.80 (s, 3H) | null | [('dd', ['7.6Hz', '1.4Hz'], '1H', 7.95, 7.95), ('m', [], '1H', 7.38, 7.34), ('m', [], '1H', 7.33, 7.29), ('m', [], '5H', 7.25, 7.2), ('s', [], '2H', 7.12, 7.12), ('s', [], '1H', 7.09, 7.09), ('d', ['6.5Hz'], '1H', 6.74, 6.74), ('d', ['14.3Hz'], '1H', 5.74, 5.74), ('s', [], '1H', 5.06, 5.06), ('s', [], '1H', 5.0, 5.0), ... | 25 | 13 | 25 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1cc(C)cc(C)c1 | 11 | 11 | [0.12460938 0.09296876 0.29471508 0.22441407] | [0.12233456 0.23515626 0.87555151 0.34179691] | 13C NMR | 125 MHz | CDCl3 | 190.40, 171.24, 140.39, 140.20, 139.14, 137.31, 135.03, 132.47, 132.42, 131.82, 131.21, 129.72, 129.13, 128.41, 127.90, 127.45, 126.44, 119.40, 53.13, 21.26, 20.52 | null | [(190.4, None, None), (171.24, None, None), (140.39, None, None), (140.2, None, None), (139.14, None, None), (137.31, None, None), (135.03, None, None), (132.47, None, None), (132.42, None, None), (131.82, None, None), (131.21, None, None), (129.72, None, None), (129.13, None, None), (128.41, None, None), (127.9, None,... | 26 | 21 | 21 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1ccc2ccccc2c1 | 11 | 11 | [0.12435663 0.37207035 0.29977023 0.48125003] | [0.30255057 0.47265629 0.32024359 0.48593752] | 1H NMR | 500 MHz | CDCl3 | 8.05-7.97 (m, 2H), 7.92 (d, J = 8.5 Hz, 1H), 7.87 (t, J = 6.8 Hz, 2H), 7.59-7.48 (m, 3H), 7.41-7.31 (m, 2H), 7.29-7.20 (m, 5H), 6.78 (d, J = 6.2 Hz, 1H), 5.73 (d, J = 14.2 Hz, 1H), 5.06 (s, 1H), 5.02 (s, 1H), 4.16 (d, J = 14.3 Hz, 1H), 1.81 (s, 3H) | null | [('m', [], '2H', 8.05, 7.97), ('d', ['8.5Hz'], '1H', 7.92, 7.92), ('t', ['6.8Hz'], '2H', 7.87, 7.87), ('m', [], '3H', 7.59, 7.48), ('m', [], '2H', 7.41, 7.31), ('m', [], '5H', 7.29, 7.2), ('d', ['6.2Hz'], '1H', 6.78, 6.78), ('d', ['14.2Hz'], '1H', 5.73, 5.73), ('s', [], '1H', 5.06, 5.06), ('s', [], '1H', 5.02, 5.02), (... | 23 | 17 | 23 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1ccc2ccccc2c1 | 11 | 11 | [0.12435663 0.37207035 0.29977023 0.48125003] | [0.30255057 0.47265629 0.32024359 0.48593752] | 13C NMR | 125 MHz | CDCl3 | 190.14, 171.29, 140.49, 137.37, 134.94, 133.73, 133.65, 132.71, 131.30, 131.10, 129.87, 129.21, 129.16, 128.53, 128.16, 128.04, 127.97, 127.56, 127.48, 126.79, 124.60, 119.58, 53.32, 20.61 | null | [(190.14, None, None), (171.29, None, None), (140.49, None, None), (137.37, None, None), (134.94, None, None), (133.73, None, None), (133.65, None, None), (132.71, None, None), (131.3, None, None), (131.1, None, None), (129.87, None, None), (129.21, None, None), (129.16, None, None), (128.53, None, None), (128.16, None... | 28 | 26 | 24 |
10.1021_acscatal.8b01412 | c1ccc(CSC(c2c(N(Cc3ccccc3)C(C(=C)C)=O)cccc2)=O)cc1 | 11 | 11 | [0.12460938 0.63437502 0.22722888 0.73906253] | [0.12233456 0.75390633 0.87403501 0.84218752] | 1H NMR | 500 MHz | CDCl3 | 7.84-7.78 (m, 1H), 7.39-7.15 (m, 12H), 6.76 (s, 1H), 5.65 (d, J = 14.3 Hz, 1H), 4.97 (brs, 2H), 4.30-4.24 (m, 2H), 4.07 (d, J = 14.6 Hz, 1H), 1.77 (s, 3H) | null | [('m', [], '1H', 7.84, 7.78), ('m', [], '12H', 7.39, 7.15), ('s', [], '1H', 6.76, 6.76), ('d', ['14.3Hz'], '1H', 5.65, 5.65), ('brs', [], '2H', 4.97, 4.97), ('m', [], '2H', 4.3, 4.24), ('d', ['14.6Hz'], '1H', 4.07, 4.07), ('s', [], '3H', 1.77, 1.77)] | 23 | 14 | 23 |
10.1021_acscatal.8b01412 | c1ccc(CSC(c2c(N(Cc3ccccc3)C(C(=C)C)=O)cccc2)=O)cc1 | 11 | 11 | [0.12460938 0.63437502 0.22722888 0.73906253] | [0.12233456 0.75390633 0.87403501 0.84218752] | 13C NMR | 125 MHz | CDCl3 | 190.84, 171.35, 140.35, 140.15, 137.24, 137.11, 134.84, 132.44, 131.08, 129.67, 129.06, 128.74, 128.40, 127.88, 127.49, 127.43, 119.46, 53.10, 34.13, 20.44 | null | [(190.84, None, None), (171.35, None, None), (140.35, None, None), (140.15, None, None), (137.24, None, None), (137.11, None, None), (134.84, None, None), (132.44, None, None), (131.08, None, None), (129.67, None, None), (129.06, None, None), (128.74, None, None), (128.4, None, None), (127.88, None, None), (127.49, Non... | 25 | 21 | 20 |
10.1021_acscatal.8b01412 | CCSC(=O)c1ccccc1N(Cc1ccccc1)C(=O)C(C)=C | 12 | 12 | [0.12915902 0.09003907 0.24214155 0.19121095] | [0.12233456 0.19921877 0.87352947 0.28789064] | 1H NMR | 500 MHz | CDCl3 | 7.82 (dd, J = 7.2, 1.9 Hz, 1H), 7.34-7.19 (m, 7H), 6.75 (d, J = 6.6 Hz, 1H), 5.69 (d, J = 14.5 Hz, 1H), 5.00 (s, 1H), 4.98 (s, 1H), 4.10 (d, J = 14.5 Hz, 1H), 3.04 (q, J = 7.4 Hz, 2H), 1.79 (s, 3H), 1.35 (t, J = 7.4 Hz, 3H) | null | [('dd', ['7.2Hz', '1.9Hz'], '1H', 7.82, 7.82), ('m', [], '7H', 7.34, 7.19), ('d', ['6.6Hz'], '1H', 6.75, 6.75), ('d', ['14.5Hz'], '1H', 5.69, 5.69), ('s', [], '1H', 5.0, 5.0), ('s', [], '1H', 4.98, 4.98), ('d', ['14.5Hz'], '1H', 4.1, 4.1), ('q', ['7.4Hz'], '2H', 3.04, 3.04), ('s', [], '3H', 1.79, 1.79), ('t', ['7.4Hz']... | 21 | 12 | 21 |
10.1021_acscatal.8b01412 | CCSC(=O)c1ccccc1N(Cc1ccccc1)C(=O)C(C)=C | 12 | 12 | [0.12915902 0.09003907 0.24214155 0.19121095] | [0.12233456 0.19921877 0.87352947 0.28789064] | 13C NMR | 125 MHz | CDCl3 | 191.83, 171.36, 140.43, 140.11, 137.38, 135.39, 132.25, 131.09, 129.69, 129.15, 128.44, 127.88, 127.45, 119.41, 53.14, 24.30, 20.51, 14.66 | null | [(191.83, None, None), (171.36, None, None), (140.43, None, None), (140.11, None, None), (137.38, None, None), (135.39, None, None), (132.25, None, None), (131.09, None, None), (129.69, None, None), (129.15, None, None), (128.44, None, None), (127.88, None, None), (127.45, None, None), (119.41, None, None), (53.14, Non... | 20 | 18 | 18 |
10.1021_acscatal.8b01412 | CCSC(c1c(N(Cc2ccccc2)C(C(Cc2ccccc2)=C)=O)cccc1)=O | 12 | 12 | [0.12460938 0.31171878 0.2370864 0.41250002] | [0.12182905 0.43906252 0.87605705 0.54687504] | 1H NMR | 500 MHz | CDCl3 | 7.78 (d, J = 7.6 Hz, 1H), 7.25-7.16 (m, 7H), 7.11-7.01 (m, 5H), 5.91 (d, J = 7.7 Hz, 1H), 5.74 (d, J = 14.5 Hz, 1H), 5.08 (s, 1H), 4.84 (s, 1H), 3.99 (d, J = 14.6 Hz, 1H), 3.77 (d, J = 15.1 Hz, 1H), 3.31 (d, J = 15.1 Hz, 1H), 3.06 (q, J = 7.4 Hz, 2H), 1.36 (t, J = 7.4 Hz, 3H) | null | [('d', ['7.6Hz'], '1H', 7.78, 7.78), ('m', [], '7H', 7.25, 7.16), ('m', [], '5H', 7.11, 7.01), ('d', ['7.7Hz'], '1H', 5.91, 5.91), ('d', ['14.5Hz'], '1H', 5.74, 5.74), ('s', [], '1H', 5.08, 5.08), ('s', [], '1H', 4.84, 4.84), ('d', ['14.6Hz'], '1H', 3.99, 3.99), ('d', ['15.1Hz'], '1H', 3.77, 3.77), ('d', ['15.1Hz'], '1... | 25 | 15 | 25 |
10.1021_acscatal.8b01412 | CCSC(c1c(N(Cc2ccccc2)C(C(Cc2ccccc2)=C)=O)cccc1)=O | 12 | 12 | [0.12460938 0.31171878 0.2370864 0.41250002] | [0.12182905 0.43906252 0.87605705 0.54687504] | 13C NMR | 125 MHz | CDCl3 | 192.08, 170.43, 143.95, 139.61, 137.99, 137.06, 135.30, 132.15, 131.57, 129.80, 129.50, 129.12, 128.44, 128.28, 127.80, 127.39, 126.55, 119.07, 53.11, 40.65, 24.37, 14.71 | null | [(192.08, None, None), (170.43, None, None), (143.95, None, None), (139.61, None, None), (137.99, None, None), (137.06, None, None), (135.3, None, None), (132.15, None, None), (131.57, None, None), (129.8, None, None), (129.5, None, None), (129.12, None, None), (128.44, None, None), (128.28, None, None), (127.8, None, ... | 26 | 22 | 22 |
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