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_acscatal.8b01412 | c1ccc(CN(c2c(C(Sc3ccccc3)=O)cccc2)C(C(Cc2ccccc2)=C)=O)cc1 | 12 | 12 | [0.12460938 0.57031254 0.23683366 0.67187508] | [0.12182905 0.67929694 0.87352947 0.78789066] | 1H NMR | 500 MHz | CDCl3 | 7.92 (d, J = 7.6 Hz, 1H), 7.55-7.41 (m, 5H), 7.30 (t, J = 7.5 Hz, 1H), 7.22-7.16 (m, 6H), 7.12-7.04 (m, 5H), 5.89 (d, J = 7.5 Hz, 1H), 5.77 (d, J = 14.5 Hz, 1H), 5.10 (s, 1H), 4.87 (s, 1H), 4.03 (d, J = 14.6 Hz, 1H), 3.76 (d, J = 15.3 Hz, 1H), 3.30 (d, J = 15.0 Hz, 1H) | null | [('d', ['7.6Hz'], '1H', 7.92, 7.92), ('m', [], '5H', 7.55, 7.41), ('t', ['7.5Hz'], '1H', 7.3, 7.3), ('m', [], '6H', 7.22, 7.16), ('m', [], '5H', 7.12, 7.04), ('d', ['7.5Hz'], '1H', 5.89, 5.89), ('d', ['14.5Hz'], '1H', 5.77, 5.77), ('s', [], '1H', 5.1, 5.1), ('s', [], '1H', 4.87, 4.87), ('d', ['14.6Hz'], '1H', 4.03, 4.0... | 25 | 16 | 25 |
10.1021_acscatal.8b01412 | c1ccc(CN(c2c(C(Sc3ccccc3)=O)cccc2)C(C(Cc2ccccc2)=C)=O)cc1 | 12 | 12 | [0.12460938 0.57031254 0.23683366 0.67187508] | [0.12182905 0.67929694 0.87352947 0.78789066] | 13C NMR | 125 MHz | CDCl3 | 190.14, 170.34, 143.94, 139.85, 137.91, 136.99, 134.92, 134.73, 132.55, 131.77, 129.97, 129.79, 129.55, 129.12, 128.46, 128.31, 127.90, 127.44, 127.25, 126.59, 119.12, 53.18, 40.66 | null | [(190.14, None, None), (170.34, None, None), (143.94, None, None), (139.85, None, None), (137.91, None, None), (136.99, None, None), (134.92, None, None), (134.73, None, None), (132.55, None, None), (131.77, None, None), (129.97, None, None), (129.79, None, None), (129.55, None, None), (129.12, None, None), (128.46, No... | 30 | 24 | 23 |
10.1021_acscatal.8b01412 | CCSC(=O)c1ccccc1N(Cc1ccccc1)C(=O)C(c1ccccc1)=C | 13 | 13 | [0.12460938 0.09003907 0.23784468 0.19160157] | [0.12233456 0.19960939 0.87352947 0.28828126] | 1H NMR | 500 MHz | CDCl3 | 7.77 (d, J = 7.8 Hz, 1H), 7.28-7.21 (m, 5H), 7.19-7.07 (m, 6H), 6.91 (t, J = 7.3 Hz, 1H), 6.19 (d, J = 7.9 Hz, 1H), 5.90 (d, J = 14.5 Hz, 1H), 5.47 (s, 1H), 5.34 (s, 1H), 4.02 (d, J = 14.5 Hz, 1H), 3.09-2.94 (m, 2H), 1.35 (t, J = 7.4 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 7.77, 7.77), ('m', [], '5H', 7.28, 7.21), ('m', [], '6H', 7.19, 7.07), ('t', ['7.3Hz'], '1H', 6.91, 6.91), ('d', ['7.9Hz'], '1H', 6.19, 6.19), ('d', ['14.5Hz'], '1H', 5.9, 5.9), ('s', [], '1H', 5.47, 5.47), ('s', [], '1H', 5.34, 5.34), ('d', ['14.5Hz'], '1H', 4.02, 4.02), ('m', [], '2H', 3.09, 2... | 23 | 14 | 23 |
10.1021_acscatal.8b01412 | CCSC(=O)c1ccccc1N(Cc1ccccc1)C(=O)C(c1ccccc1)=C | 13 | 13 | [0.12460938 0.09003907 0.23784468 0.19160157] | [0.12233456 0.19960939 0.87352947 0.28828126] | 13C NMR | 125 MHz | CDCl3 | 191.66, 169.81, 145.38, 138.79, 137.42, 137.12, 135.35, 131.76, 131.71, 129.53, 129.32, 128.43, 128.27, 127.96, 127.89, 127.53, 125.98, 117.82, 52.89, 24.29, 14.66 | null | [(191.66, None, None), (169.81, None, None), (145.38, None, None), (138.79, None, None), (137.42, None, None), (137.12, None, None), (135.35, None, None), (131.76, None, None), (131.71, None, None), (129.53, None, None), (129.32, None, None), (128.43, None, None), (128.27, None, None), (127.96, None, None), (127.89, No... | 25 | 21 | 21 |
10.1021_acscatal.8b01412 | C=C(C)C(=O)N(C)c1ccccc1C(=O)Sc1ccc(OC)c(OC)c1 | 13 | 13 | [0.12460938 0.31523439 0.30760572 0.42890626] | [0.12233456 0.43945316 0.87757355 0.52929691] | 1H NMR | 500 MHz | CDCl3 | 7.93 (d, J = 7.5 Hz, 1H), 7.55 (t, J = 7.1 Hz, 1H), 7.42 (td, J = 7.6, 0.9 Hz, 1H), 7.25-7.19 (m, 1H), 7.06 (dd, J = 8.3, 1.8 Hz, 1H), 6.97-6.91 (m, 2H), 5.02 (s, 2H), 3.92 (s, 3H), 3.90 (s, 3H), 3.32 (s, 3H), 1.78 (s, 3H) | null | [('d', ['7.5Hz'], '1H', 7.93, 7.93), ('t', ['7.1Hz'], '1H', 7.55, 7.55), ('td', ['7.6Hz', '0.9Hz'], '1H', 7.42, 7.42), ('m', [], '1H', 7.25, 7.19), ('dd', ['8.3Hz', '1.8Hz'], '1H', 7.06, 7.06), ('m', [], '2H', 6.97, 6.91), ('s', [], '2H', 5.02, 5.02), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.9, 3.9), ('s', [], '3... | 21 | 12 | 21 |
10.1021_acscatal.8b01412 | C=C(C)C(=O)N(C)c1ccccc1C(=O)Sc1ccc(OC)c(OC)c1 | 13 | 13 | [0.12460938 0.31523439 0.30760572 0.42890626] | [0.12233456 0.43945316 0.87757355 0.52929691] | 13C NMR | 125 MHz | CDCl3 | 190.81, 171.38, 150.66, 149.46, 142.39, 140.20, 134.88, 133.14, 129.69, 129.62, 128.24, 127.82, 119.90, 117.91, 117.60, 111.80, 56.09, 56.01, 38.07, 20.32 | null | [(190.81, None, None), (171.38, None, None), (150.66, None, None), (149.46, None, None), (142.39, None, None), (140.2, None, None), (134.88, None, None), (133.14, None, None), (129.69, None, None), (129.62, None, None), (128.24, None, None), (127.82, None, None), (119.9, None, None), (117.91, None, None), (117.6, None,... | 20 | 20 | 20 |
10.1021_acscatal.8b01412 | O(c1ccc(SC(=O)c2ccccc2N(CC=C)C(=O)C(=C)C)cc1OC)C | 13 | 13 | [0.12460938 0.55546878 0.30785849 0.66953131] | [0.12182905 0.67968758 0.87454054 0.78750002] | 1H NMR | 500 MHz | CDCl3 | 7.94 (d, J = 7.7 Hz, 1H), 7.52 (t, J = 7.4 Hz, 1H), 7.44-7.40 (m, 1H), 7.24-7.14 (m, 1H), 7.06 (dd, J = 8.3, 1.9 Hz, 1H), 6.97-6.92 (m, 2H), 5.98-5.88 (m, 1H), 5.14-4.98 (m, 4H), 4.90-4.87 (m, 1H), 3.92 (s, 3H), 3.90 (s, 3H), 3.81-3.75 (m, 1H), 1.79 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 7.94, 7.94), ('t', ['7.4Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 7.44, 7.4), ('m', [], '1H', 7.24, 7.14), ('dd', ['8.3Hz', '1.9Hz'], '1H', 7.06, 7.06), ('m', [], '2H', 6.97, 6.92), ('m', [], '1H', 5.98, 5.88), ('m', [], '4H', 5.14, 4.98), ('m', [], '1H', 4.9, 4.87), ('s', [], '3H', 3.92, 3.92), ... | 23 | 14 | 23 |
10.1021_acscatal.8b01412 | O(c1ccc(SC(=O)c2ccccc2N(CC=C)C(=O)C(=C)C)cc1OC)C | 13 | 13 | [0.12460938 0.55546878 0.30785849 0.66953131] | [0.12182905 0.67968758 0.87454054 0.78750002] | 13C NMR | 125 MHz | CDCl3 | 190.67, 170.74, 150.55, 149.35, 140.59, 140.23, 134.85, 133.04, 132.68, 130.67, 129.61, 128.12, 127.81, 119.69, 118.25, 117.90, 117.53, 111.72, 55.99, 55.91, 52.94, 20.29 | null | [(190.67, None, None), (170.74, None, None), (150.55, None, None), (149.35, None, None), (140.59, None, None), (140.23, None, None), (134.85, None, None), (133.04, None, None), (132.68, None, None), (130.67, None, None), (129.61, None, None), (128.12, None, None), (127.81, None, None), (119.69, None, None), (118.25, No... | 22 | 22 | 22 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)ccc(C)c2)cc1 | 14 | 14 | [0.12637869 0.09355469 0.34375002 0.20546877] | [0.12233456 0.21679689 0.87352947 0.32460939] | 1H NMR | 500 MHz | CDCl3 | 7.87 (d, J = 7.9 Hz, 1H), 7.29-7.21 (m, 5H), 7.17 (d, J = 7.9 Hz, 1H), 7.06 (d, J = 8.2 Hz, 1H), 6.97-6.93 (m, 2H), 6.56 (s, 1H), 5.70 (d, J = 14.5 Hz, 1H), 5.03 (s, 1H), 5.01 (s, 1H), 4.10 (d, J = 14.4 Hz, 1H), 3.93 (s, 3H), 3.91 (s, 3H), 2.23 (s, 3H), 1.80 (s, 3H) | null | [('d', ['7.9Hz'], '1H', 7.87, 7.87), ('m', [], '5H', 7.29, 7.21), ('d', ['7.9Hz'], '1H', 7.17, 7.17), ('d', ['8.2Hz'], '1H', 7.06, 7.06), ('m', [], '2H', 6.97, 6.93), ('s', [], '1H', 6.56, 6.56), ('d', ['14.5Hz'], '1H', 5.7, 5.7), ('s', [], '1H', 5.03, 5.03), ('s', [], '1H', 5.01, 5.01), ('d', ['14.4Hz'], '1H', 4.1, 4.... | 27 | 15 | 27 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)ccc(C)c2)cc1 | 14 | 14 | [0.12637869 0.09355469 0.34375002 0.20546877] | [0.12233456 0.21679689 0.87352947 0.32460939] | 13C NMR | 125 MHz | CDCl3 | 190.37, 171.13, 150.60, 149.43, 143.67, 140.46, 137.43, 131.99, 131.73, 129.82, 129.11, 128.54, 128.39, 128.28, 127.42, 119.27, 118.21, 117.68, 111.80, 56.10, 56.01, 53.34, 21.32, 20.51 | null | [(190.37, None, None), (171.13, None, None), (150.6, None, None), (149.43, None, None), (143.67, None, None), (140.46, None, None), (137.43, None, None), (131.99, None, None), (131.73, None, None), (129.82, None, None), (129.11, None, None), (128.54, None, None), (128.39, None, None), (128.28, None, None), (127.42, Non... | 27 | 25 | 24 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)ccc(Cl)c2)cc1 | 14 | 14 | [0.12460938 0.35234378 0.33844211 0.46484379] | [0.12334559 0.4757813 0.87454054 0.58125005] | 1H NMR | 500 MHz | CDCl3 | 7.88 (d, J = 8.4 Hz, 1H), 7.34 (dd, J = 8.4, 1.5 Hz, 1H), 7.31-7.25 (m, 3H), 7.24-7.19 (m, 2H), 7.06 (d, J = 8.3 Hz, 1H), 6.97-6.93 (m, 2H), 6.78 (s, 1H), 5.68 (s, 1H), 5.19-4.99 (m, 2H), 4.15 (s, 1H), 3.92 (s, 3H), 3.90 (s, 3H), 1.84 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 7.88, 7.88), ('dd', ['8.4Hz', '1.5Hz'], '1H', 7.34, 7.34), ('m', [], '3H', 7.31, 7.25), ('m', [], '2H', 7.24, 7.19), ('d', ['8.3Hz'], '1H', 7.06, 7.06), ('m', [], '2H', 6.97, 6.93), ('s', [], '1H', 6.78, 6.78), ('s', [], '1H', 5.68, 5.68), ('m', [], '2H', 5.19, 4.99), ('s', [], '1H', 4.15, 4.15)... | 24 | 14 | 24 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)ccc(Cl)c2)cc1 | 14 | 14 | [0.12460938 0.35234378 0.33844211 0.46484379] | [0.12334559 0.4757813 0.87454054 0.58125005] | 13C NMR | 125 MHz | CDCl3 | 190.08, 170.97, 150.83, 149.57, 141.82, 140.18, 138.31, 136.83, 133.44, 131.07, 130.75, 129.00, 128.67, 128.27, 128.07, 127.81, 120.10, 117.60, 111.88, 56.16, 56.06, 53.33, 20.46 | null | [(190.08, None, None), (170.97, None, None), (150.83, None, None), (149.57, None, None), (141.82, None, None), (140.18, None, None), (138.31, None, None), (136.83, None, None), (133.44, None, None), (131.07, None, None), (130.75, None, None), (129.0, None, None), (128.67, None, None), (128.27, None, None), (128.07, Non... | 26 | 24 | 23 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)cc(C)cc2)cc1 | 14 | 14 | [0.12663144 0.6117188 0.34349726 0.72421881] | [0.12233456 0.73515628 0.87454054 0.8429688 ] | 1H NMR | 500 MHz | CDCl3 | 7.74 (s, 1H), 7.25-7.21 (m, 5H), 7.12 (d, J = 7.3 Hz, 1H), 7.07 (dd, J = 8.3, 1.7 Hz, 1H), 6.98-6.94 (m, 2H), 6.63 (d, J = 7.8 Hz, 1H), 5.73 (d, J = 14.6 Hz, 1H), 5.04 (s, 1H), 5.00 (s, 1H), 4.07 (d, J = 14.6 Hz, 1H), 3.92 (s, 3H), 3.91 (s, 3H), 2.39 (s, 3H), 1.79 (s, 3H) | null | [('s', [], '1H', 7.74, 7.74), ('m', [], '5H', 7.25, 7.21), ('d', ['7.3Hz'], '1H', 7.12, 7.12), ('dd', ['8.3Hz', '1.7Hz'], '1H', 7.07, 7.07), ('m', [], '2H', 6.98, 6.94), ('d', ['7.8Hz'], '1H', 6.63, 6.63), ('d', ['14.6Hz'], '1H', 5.73, 5.73), ('s', [], '1H', 5.04, 5.04), ('s', [], '1H', 5.0, 5.0), ('d', ['14.6Hz'], '1H... | 27 | 15 | 27 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)cc(C)cc2)cc1 | 14 | 14 | [0.12663144 0.6117188 0.34349726 0.72421881] | [0.12233456 0.73515628 0.87454054 0.8429688 ] | 13C NMR | 125 MHz | CDCl3 | 190.82, 171.23, 150.57, 149.38, 140.38, 138.09, 137.62, 137.38, 134.52, 133.12, 130.90, 130.09, 129.04, 128.35, 128.17, 127.34, 119.14, 118.00, 117.52, 111.76, 56.02, 55.92, 53.16, 21.01, 20.47 | null | [(190.82, None, None), (171.23, None, None), (150.57, None, None), (149.38, None, None), (140.38, None, None), (138.09, None, None), (137.62, None, None), (137.38, None, None), (134.52, None, None), (133.12, None, None), (130.9, None, None), (130.09, None, None), (129.04, None, None), (128.35, None, None), (128.17, Non... | 27 | 25 | 25 |
10.1021_acscatal.8b01412 | COc1c(OC)ccc(SC(c2c(N(Cc3ccccc3)C(C(C)=C)=O)ccc(OC)c2)=O)c1 | 15 | 15 | [0.12410387 0.09296876 0.35386032 0.20546877] | [0.12284008 0.21640625 0.87352947 0.32421875] | 1H NMR | 500 MHz | CDCl3 | 7.43 (s, 1H), 7.30-7.20 (m, 5H), 7.07 (d, J = 8.1 Hz, 1H), 6.99-6.94 (m, 2H), 6.85-6.80 (m, 1H), 6.64 (d, J = 8.6 Hz, 1H), 5.75 (d, J = 14.5 Hz, 1H), 5.03 (s, 1H), 5.01 (s, 1H), 4.05 (d, J = 14.5 Hz, 1H), 3.93 (s, 3H), 3.91 (s, 3H), 3.84 (s, 3H), 1.79 (s, 3H) | null | [('s', [], '1H', 7.43, 7.43), ('m', [], '5H', 7.3, 7.2), ('d', ['8.1Hz'], '1H', 7.07, 7.07), ('m', [], '2H', 6.99, 6.94), ('m', [], '1H', 6.85, 6.8), ('d', ['8.6Hz'], '1H', 6.64, 6.64), ('d', ['14.5Hz'], '1H', 5.75, 5.75), ('s', [], '1H', 5.03, 5.03), ('s', [], '1H', 5.01, 5.01), ('d', ['14.5Hz'], '1H', 4.05, 4.05), ('... | 27 | 15 | 27 |
10.1021_acscatal.8b01412 | COc1c(OC)ccc(SC(c2c(N(Cc3ccccc3)C(C(C)=C)=O)ccc(OC)c2)=O)c1 | 15 | 15 | [0.12410387 0.09296876 0.35386032 0.20546877] | [0.12284008 0.21640625 0.87352947 0.32421875] | 13C NMR | 125 MHz | CDCl3 | 190.65, 171.44, 158.61, 150.68, 149.46, 140.54, 137.47, 135.78, 132.76, 132.39, 129.18, 128.43, 128.22, 127.42, 118.97, 117.90, 117.59, 117.54, 114.60, 111.82, 56.09, 55.99, 55.70, 53.32, 20.57 | null | [(190.65, None, None), (171.44, None, None), (158.61, None, None), (150.68, None, None), (149.46, None, None), (140.54, None, None), (137.47, None, None), (135.78, None, None), (132.76, None, None), (132.39, None, None), (129.18, None, None), (128.43, None, None), (128.22, None, None), (127.42, None, None), (118.97, No... | 27 | 25 | 25 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccc(F)cc1C(=O)Sc1ccc(OC)c(OC)c1 | 15 | 15 | [0.12410387 0.35195314 0.3313649 0.46523439] | [0.33363973 0.45703129 0.35891547 0.46953128] | 1H NMR | 500 MHz | CDCl3 | 7.64 (dd, J = 8.3, 2.8 Hz, 1H), 7.30-7.20 (m, 5H), 7.07 (dd, J = 8.2, 1.5 Hz, 1H), 7.04-7.00 (m, 1H), 6.98-6.94 (m, 2H), 6.75-6.66 (m, 1H), 5.75 (d, J = 14.0 Hz, 1H), 5.03 (s, 1H), 5.02 (s, 1H), 4.07 (d, J = 13.3 Hz, 1H), 3.93 (s, 3H), 3.91 (s, 3H), 1.80 (s, 3H) | null | [('dd', ['8.3Hz', '2.8Hz'], '1H', 7.64, 7.64), ('m', [], '5H', 7.3, 7.2), ('dd', ['8.2Hz', '1.5Hz'], '1H', 7.07, 7.07), ('m', [], '1H', 7.04, 7.0), ('m', [], '2H', 6.98, 6.94), ('m', [], '1H', 6.75, 6.66), ('d', ['14.0Hz'], '1H', 5.75, 5.75), ('s', [], '1H', 5.03, 5.03), ('s', [], '1H', 5.02, 5.02), ('d', ['13.3Hz'], '... | 24 | 14 | 24 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccc(F)cc1C(=O)Sc1ccc(OC)c(OC)c1 | 15 | 15 | [0.12410387 0.35195314 0.3313649 0.46523439] | [0.33363973 0.45703129 0.35891547 0.46953128] | 13C NMR | 125 MHz | CDCl3 | 189.80, 171.12, 160.97 (d, J = 250.9 Hz), 150.79, 149.49, 140.23, 137.03, 136.35 (d, J = 20.6 Hz), 132.96, 129.08, 128.52, 128.17, 127.60, 119.51, 119.28 (d, J = 22.2 Hz), 117.42, 116.57 (d, J = 24.4 Hz), 111.82, 56.06, 55.96, 53.18, 20.48 | null | [(189.8, None, None), (171.12, None, None), (160.97, 'd', 250.9), (150.79, None, None), (149.49, None, None), (140.23, None, None), (137.03, None, None), (136.35, 'd', 20.6), (132.96, None, None), (129.08, None, None), (128.52, None, None), (128.17, None, None), (127.6, None, None), (119.51, None, None), (119.28, 'd', ... | 26 | 24 | 22 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)cc(Cl)cc2)cc1 | 15 | 15 | [0.12460938 0.6117188 0.33844211 0.72421881] | [0.12258733 0.73515628 0.87656258 0.82500003] | 1H NMR | 300 MHz | CDCl3 | 7.90 (d, J = 2.4 Hz, 1H), 7.31-7.19 (m, 6H), 7.08 (dd, J = 8.3, 2.0 Hz, 1H), 6.98-6.95 (m, 2H), 6.68 (d, J = 8.3 Hz, 1H), 5.74 (d, J = 13.9 Hz, 1H), 5.05 (brs, 2H), 4.07 (d, J = 13.9 Hz, 1H), 3.94 (s, 3H), 3.92 (s, 3H), 1.81 (s, 3H) | null | [('d', ['2.4Hz'], '1H', 7.9, 7.9), ('m', [], '6H', 7.31, 7.19), ('dd', ['8.3Hz', '2.0Hz'], '1H', 7.08, 7.08), ('m', [], '2H', 6.98, 6.95), ('d', ['8.3Hz'], '1H', 6.68, 6.68), ('d', ['13.9Hz'], '1H', 5.74, 5.74), ('brs', [], '2H', 5.05, 5.05), ('d', ['13.9Hz'], '1H', 4.07, 4.07), ('s', [], '3H', 3.94, 3.94), ('s', [], '... | 24 | 14 | 24 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)cc(Cl)cc2)cc1 | 15 | 15 | [0.12460938 0.6117188 0.33844211 0.72421881] | [0.12258733 0.73515628 0.87656258 0.82500003] | 13C NMR | 125 MHz | CDCl3 | 189.86, 171.00, 150.79, 149.49, 140.10, 138.82, 136.92, 136.20, 133.66, 132.32, 129.52, 129.01, 128.54, 128.16, 127.64, 119.88, 117.41, 117.26, 111.82, 56.06, 55.96, 53.11, 20.44 | null | [(189.86, None, None), (171.0, None, None), (150.79, None, None), (149.49, None, None), (140.1, None, None), (138.82, None, None), (136.92, None, None), (136.2, None, None), (133.66, None, None), (132.32, None, None), (129.52, None, None), (129.01, None, None), (128.54, None, None), (128.16, None, None), (127.64, None,... | 26 | 24 | 23 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccc(Br)cc1C(=O)Sc1ccc(OC)c(OC)c1 | 16 | 16 | [0.12435663 0.09394532 0.34071694 0.20546877] | [0.12233456 0.21679689 0.87352947 0.32460939] | 1H NMR | 300 MHz | CDCl3 | 8.04 (d, J = 2.2 Hz, 1H), 7.44 (dd, J = 8.4, 2.2 Hz, 1H), 7.29-7.18 (m, 5H), 7.07 (dd, J = 8.3, 1.6 Hz, 1H), 6.99-6.93 (m, 2H), 6.61 (d, J = 8.0 Hz, 1H), 5.74 (d, J = 14.0 Hz, 1H), 5.05 (s, 2H), 4.07 (d, J = 14.0 Hz, 1H), 3.94 (s, 3H), 3.91 (s, 3H), 1.81 (s, 3H) | null | [('d', ['2.2Hz'], '1H', 8.04, 8.04), ('dd', ['8.4Hz', '2.2Hz'], '1H', 7.44, 7.44), ('m', [], '5H', 7.29, 7.18), ('dd', ['8.3Hz', '1.6Hz'], '1H', 7.07, 7.07), ('m', [], '2H', 6.99, 6.93), ('d', ['8.0Hz'], '1H', 6.61, 6.61), ('d', ['14.0Hz'], '1H', 5.74, 5.74), ('s', [], '2H', 5.05, 5.05), ('d', ['14.0Hz'], '1H', 4.07, 4... | 24 | 14 | 24 |
10.1021_acscatal.8b01412 | CC(=C)C(=O)N(Cc1ccccc1)c1ccc(Br)cc1C(=O)Sc1ccc(OC)c(OC)c1 | 16 | 16 | [0.12435663 0.09394532 0.34071694 0.20546877] | [0.12233456 0.21679689 0.87352947 0.32460939] | 13C NMR | 125 MHz | CDCl3 | 189.69, 170.89, 150.74, 149.45, 140.03, 139.32, 136.87, 136.44, 135.29, 132.35, 128.94, 128.51, 128.11, 127.60, 121.37, 119.92, 117.38, 117.21, 111.78, 56.02, 55.92, 53.03, 20.40 | null | [(189.69, None, None), (170.89, None, None), (150.74, None, None), (149.45, None, None), (140.03, None, None), (139.32, None, None), (136.87, None, None), (136.44, None, None), (135.29, None, None), (132.35, None, None), (128.94, None, None), (128.51, None, None), (128.11, None, None), (127.6, None, None), (121.37, Non... | 26 | 24 | 23 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)cc(OC)c(OC)c2)cc1 | 16 | 16 | [0.12385112 0.70390628 0.35386032 0.81640633] | [0.12233456 0.82812508 0.87352947 0.89843758] | 1H NMR | 500 MHz | CDCl3 | 7.44 (s, 1H), 7.29-7.25 (m, 5H), 7.07 (d, J = 8.1 Hz, 1H), 6.98-6.94 (m, 2H), 6.04 (s, 1H), 5.86 (d, J = 14.3 Hz, 1H), 5.01 (s, 2H), 4.02 (d, J = 14.3 Hz, 1H), 3.95 (s, 3H), 3.92 (s, 3H), 3.91 (s, 3H), 3.52 (s, 3H), 1.80 (s, 3H) | null | [('s', [], '1H', 7.44, 7.44), ('m', [], '5H', 7.29, 7.25), ('d', ['8.1Hz'], '1H', 7.07, 7.07), ('m', [], '2H', 6.98, 6.94), ('s', [], '1H', 6.04, 6.04), ('d', ['14.3Hz'], '1H', 5.86, 5.86), ('s', [], '2H', 5.01, 5.01), ('d', ['14.3Hz'], '1H', 4.02, 4.02), ('s', [], '3H', 3.95, 3.95), ('s', [], '3H', 3.92, 3.92), ('s', ... | 29 | 15 | 29 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)cc(OC)c(OC)c2)cc1 | 16 | 16 | [0.12385112 0.70390628 0.35386032 0.81640633] | [0.12233456 0.82812508 0.87352947 0.89843758] | 13C NMR | 125 MHz | CDCl3 | 188.94, 170.90, 151.49, 150.36, 149.16, 147.72, 140.28, 137.52, 134.25, 129.27, 128.27, 128.13, 127.35, 126.62, 118.45, 117.93, 117.51, 113.84, 111.58, 111.33, 55.95, 55.83, 55.74, 55.71, 52.97, 20.33 | null | [(188.94, None, None), (170.9, None, None), (151.49, None, None), (150.36, None, None), (149.16, None, None), (147.72, None, None), (140.28, None, None), (137.52, None, None), (134.25, None, None), (129.27, None, None), (128.27, None, None), (128.13, None, None), (127.35, None, None), (126.62, None, None), (118.45, Non... | 28 | 26 | 26 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)cc3c(c2)OCO3)cc1 | 17 | 17 | [0.12435663 0.14794923 0.34223347 0.26132815] | [0.12284008 0.27226564 0.87403501 0.36210941] | 1H NMR | 500 MHz | CDCl3 | 7.41 (s, 1H), 7.31-7.23 (m, 5H), 7.05 (dd, J = 8.3, 1.7 Hz, 1H), 6.96-6.93 (m, 2H), 6.20 (s, 1H), 6.03 (s, 2H), 5.73 (d, J = 14.6 Hz, 1H), 5.04 (s, 2H), 4.04 (d, J = 14.6 Hz, 1H), 3.92 (s, 3H), 3.90 (s, 3H), 1.82 (s, 3H) | null | [('s', [], '1H', 7.41, 7.41), ('m', [], '5H', 7.31, 7.23), ('dd', ['8.3Hz', '1.7Hz'], '1H', 7.05, 7.05), ('m', [], '2H', 6.96, 6.93), ('s', [], '1H', 6.2, 6.2), ('s', [], '2H', 6.03, 6.03), ('d', ['14.6Hz'], '1H', 5.73, 5.73), ('s', [], '2H', 5.04, 5.04), ('d', ['14.6Hz'], '1H', 4.04, 4.04), ('s', [], '3H', 3.92, 3.92)... | 25 | 14 | 25 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)cc3c(c2)OCO3)cc1 | 17 | 17 | [0.12435663 0.14794923 0.34223347 0.26132815] | [0.12284008 0.27226564 0.87403501 0.36210941] | 13C NMR | 125 MHz | CDCl3 | 189.30, 171.20, 150.67, 149.42, 147.00, 140.43, 137.38, 136.26, 129.07, 128.56, 128.33, 127.55, 118.99, 118.09, 117.68, 111.79, 111.36, 108.88, 102.70, 56.09, 56.01, 53.51, 20.56 | null | [(189.3, None, None), (171.2, None, None), (150.67, None, None), (149.42, None, None), (147.0, None, None), (140.43, None, None), (137.38, None, None), (136.26, None, None), (129.07, None, None), (128.56, None, None), (128.33, None, None), (127.55, None, None), (118.99, None, None), (118.09, None, None), (117.68, None,... | 27 | 25 | 23 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)cc3c(cccc3)c2)cc1 | 17 | 17 | [0.12460938 0.38925784 0.34602483 0.50156252] | [0.12182905 0.51328127 0.87504598 0.62109379] | 1H NMR | 500 MHz | CDCl3 | 8.54 (s, 1H), 7.96 (d, J = 6.9 Hz, 1H), 7.65-7.54 (m, 3H), 7.25-7.23 (m, 5H), 7.17-7.10 (m, 2H), 7.02 (s, 1H), 6.98 (d, J = 8.3 Hz, 1H), 5.80 (d, J = 14.8 Hz, 1H), 5.10 (s, 1H), 4.95 (s, 1H), 4.13 (d, J = 14.8 Hz, 1H), 3.94 (s, 3H), 3.93 (s, 3H), 1.80 (s, 3H) | null | [('s', [], '1H', 8.54, 8.54), ('d', ['6.9Hz'], '1H', 7.96, 7.96), ('m', [], '3H', 7.65, 7.54), ('m', [], '5H', 7.25, 7.23), ('m', [], '2H', 7.17, 7.1), ('s', [], '1H', 7.02, 7.02), ('d', ['8.3Hz'], '1H', 6.98, 6.98), ('d', ['14.8Hz'], '1H', 5.8, 5.8), ('s', [], '1H', 5.1, 5.1), ('s', [], '1H', 4.95, 4.95), ('d', ['14.8... | 27 | 17 | 27 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(=C)C)=O)c2c(C(Sc3cc(OC)c(OC)cc3)=O)cc3c(cccc3)c2)cc1 | 17 | 17 | [0.12460938 0.38925784 0.34602483 0.50156252] | [0.12182905 0.51328127 0.87504598 0.62109379] | 13C NMR | 125 MHz | CDCl3 | 190.81, 171.45, 150.73, 149.53, 140.57, 137.45, 136.64, 134.50, 133.09, 131.38, 129.97, 129.25, 129.08, 128.85, 128.48, 128.32, 127.78, 127.49, 119.30, 118.22, 117.62, 111.89, 56.15, 56.05, 53.31, 20.71 | null | [(190.81, None, None), (171.45, None, None), (150.73, None, None), (149.53, None, None), (140.57, None, None), (137.45, None, None), (136.64, None, None), (134.5, None, None), (133.09, None, None), (131.38, None, None), (129.97, None, None), (129.25, None, None), (129.08, None, None), (128.85, None, None), (128.48, Non... | 30 | 28 | 26 |
10.1021_acscatal.8b01412 | CCC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1ccc(OC)c(OC)c1 | 17 | 17 | [0.12460938 0.65078127 0.30811123 0.75859378] | [0.12233456 0.7726563 0.87352947 0.88046881] | 1H NMR | 300 MHz | CDCl3 | 7.96 (dd, J = 7.5, 1.7 Hz, 1H), 7.41-7.19 (m, 7H), 7.09 (dd, J = 8.3, 2.0 Hz, 1H), 7.00-6.94 (m, 2H), 6.71 (d, J = 7.7 Hz, 1H), 5.80 (d, J = 14.6 Hz, 1H), 5.09 (s, 1H), 4.99 (s, 1H), 4.06 (d, J = 14.6 Hz, 1H), 3.93 (s, 3H), 3.92 (s, 3H), 2.27-2.05 (m, 2H), 0.96 (t, J = 7.1 Hz, 3H) | null | [('dd', ['7.5Hz', '1.7Hz'], '1H', 7.96, 7.96), ('m', [], '7H', 7.41, 7.19), ('dd', ['8.3Hz', '2.0Hz'], '1H', 7.09, 7.09), ('m', [], '2H', 7.0, 6.94), ('d', ['7.7Hz'], '1H', 6.71, 6.71), ('d', ['14.6Hz'], '1H', 5.8, 5.8), ('s', [], '1H', 5.09, 5.09), ('s', [], '1H', 4.99, 4.99), ('d', ['14.6Hz'], '1H', 4.06, 4.06), ('s'... | 27 | 16 | 27 |
10.1021_acscatal.8b01412 | CCC(=C)C(=O)N(Cc1ccccc1)c1ccccc1C(=O)Sc1ccc(OC)c(OC)c1 | 17 | 17 | [0.12460938 0.65078127 0.30811123 0.75859378] | [0.12233456 0.7726563 0.87352947 0.88046881] | 13C NMR | 125 MHz | CDCl3 | 190.89, 171.26, 150.69, 149.49, 146.11, 140.19, 137.44, 134.93, 132.45, 131.50, 129.73, 129.14, 128.43, 128.24, 127.94, 127.47, 117.97, 117.56, 116.92, 111.84, 56.10, 56.02, 53.17, 26.46, 11.80 | null | [(190.89, None, None), (171.26, None, None), (150.69, None, None), (149.49, None, None), (146.11, None, None), (140.19, None, None), (137.44, None, None), (134.93, None, None), (132.45, None, None), (131.5, None, None), (129.73, None, None), (129.14, None, None), (128.43, None, None), (128.24, None, None), (127.94, Non... | 27 | 25 | 25 |
10.1021_acscatal.8b01412 | COc1c(OC)ccc(SC(c2c(N(Cc3ccccc3)C(C(Cc3ccccc3)=C)=O)cccc2)=O)c1 | 18 | 18 | [0.12435663 0.09609376 0.308364 0.20410158] | [0.12233456 0.21718752 0.87555151 0.32500003] | 1H NMR | 500 MHz | CDCl3 | 7.91 (d, J = 7.6 Hz, 1H), 7.30 (t, J = 7.5 Hz, 1H), 7.23-7.16 (m, 6H), 7.14-7.05 (m, 6H), 6.99-6.92 (m, 2H), 5.91 (d, J = 7.4 Hz, 1H), 5.78 (d, J = 14.5 Hz, 1H), 5.11 (s, 1H), 4.87 (s, 1H), 4.03 (d, J = 14.6 Hz, 1H), 3.91 (s, 3H), 3.88 (s, 3H), 3.76 (d, J = 15.1 Hz, 1H), 3.31 (d, J = 15.0 Hz, 1H) | null | [('d', ['7.6Hz'], '1H', 7.91, 7.91), ('t', ['7.5Hz'], '1H', 7.3, 7.3), ('m', [], '6H', 7.23, 7.16), ('m', [], '6H', 7.14, 7.05), ('m', [], '2H', 6.99, 6.92), ('d', ['7.4Hz'], '1H', 5.91, 5.91), ('d', ['14.5Hz'], '1H', 5.78, 5.78), ('s', [], '1H', 5.11, 5.11), ('s', [], '1H', 4.87, 4.87), ('d', ['14.6Hz'], '1H', 4.03, 4... | 29 | 18 | 29 |
10.1021_acscatal.8b01412 | COc1c(OC)ccc(SC(c2c(N(Cc3ccccc3)C(C(Cc3ccccc3)=C)=O)cccc2)=O)c1 | 18 | 18 | [0.12435663 0.09609376 0.308364 0.20410158] | [0.12233456 0.21718752 0.87555151 0.32500003] | 13C NMR | 125 MHz | CDCl3 | 191.02, 170.21, 150.65, 149.44, 143.83, 139.71, 137.75, 136.90, 134.61, 132.41, 131.58, 129.66, 129.43, 128.98, 128.35, 128.20, 127.79, 127.34, 126.48, 119.02, 117.84, 117.48, 111.81, 56.03, 55.94, 53.12, 40.50 | null | [(191.02, None, None), (170.21, None, None), (150.65, None, None), (149.44, None, None), (143.83, None, None), (139.71, None, None), (137.75, None, None), (136.9, None, None), (134.61, None, None), (132.41, None, None), (131.58, None, None), (129.66, None, None), (129.43, None, None), (128.98, None, None), (128.35, Non... | 32 | 28 | 27 |
10.1021_acscatal.8b01412 | c1ccc(CN(c2c(C(Sc3ccc(OC)c(OC)c3)=O)cccc2)C(=O)C2=CCCC2)cc1 | 18 | 18 | [0.12460938 0.3525391 0.308364 0.46484379] | [0.12182905 0.4757813 0.87352947 0.58359377] | 1H NMR | 500 MHz | CDCl3 | 7.89 (d, J = 7.1 Hz, 1H), 7.41-7.32 (m, 2H), 7.30-7.22 (m, 5H), 7.06 (dd, J = 8.2, 1.3 Hz, 1H), 6.98-6.93 (m, 2H), 6.83 (d, J = 7.5 Hz, 1H), 5.78 (d, J = 14.7 Hz, 1H), 5.70 (s, 1H), 4.10 (d, J = 14.7 Hz, 1H), 3.93 (s, 3H), 3.92 (s, 3H), 2.34-2.18 (m, 4H), 1.75-1.67 (m, 2H) | null | [('d', ['7.1Hz'], '1H', 7.89, 7.89), ('m', [], '2H', 7.41, 7.32), ('m', [], '5H', 7.3, 7.22), ('dd', ['8.2Hz', '1.3Hz'], '1H', 7.06, 7.06), ('m', [], '2H', 6.98, 6.93), ('d', ['7.5Hz'], '1H', 6.83, 6.83), ('d', ['14.7Hz'], '1H', 5.78, 5.78), ('s', [], '1H', 5.7, 5.7), ('d', ['14.7Hz'], '1H', 4.1, 4.1), ('s', [], '3H', ... | 27 | 17 | 27 |
10.1021_acscatal.8b01412 | c1ccc(CN(c2c(C(Sc3ccc(OC)c(OC)c3)=O)cccc2)C(=O)C2=CCCC2)cc1 | 18 | 18 | [0.12460938 0.3525391 0.308364 0.46484379] | [0.12182905 0.4757813 0.87352947 0.58359377] | 13C NMR | 125 MHz | CDCl3 | 190.77, 167.65, 150.60, 149.43, 140.56, 139.11, 138.76, 137.59, 135.63, 132.42, 130.82, 129.41, 129.05, 128.41, 128.14, 127.98, 127.37, 118.03, 117.53, 111.79, 56.09, 55.99, 53.71, 33.83, 33.35, 23.02 | null | [(190.77, None, None), (167.65, None, None), (150.6, None, None), (149.43, None, None), (140.56, None, None), (139.11, None, None), (138.76, None, None), (137.59, None, None), (135.63, None, None), (132.42, None, None), (130.82, None, None), (129.41, None, None), (129.05, None, None), (128.41, None, None), (128.14, Non... | 28 | 26 | 26 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(c2ccccc2)=C)=O)c2ccccc2C(=O)Sc2ccc(OC)c(OC)c2)cc1 | 18 | 18 | [0.12460938 0.61328129 0.308364 0.72265633] | [0.12233456 0.73515628 0.87454054 0.8429688 ] | 1H NMR | 500 MHz | CDCl3 | 7.91 (dd, J = 7.8, 0.9 Hz, 1H), 7.29-7.21 (m, 6H), 7.18-7.13 (m, 3H), 7.11-7.06 (m, 3H), 7.00-6.94 (m, 3H), 6.20 (d, J = 7.8 Hz, 1H), 5.91 (d, J = 14.5 Hz, 1H), 5.53 (s, 1H), 5.40 (s, 1H), 4.03 (d, J = 14.5 Hz, 1H), 3.95 (s, 3H), 3.94 (s, 3H) | null | [('dd', ['7.8Hz', '0.9Hz'], '1H', 7.91, 7.91), ('m', [], '6H', 7.29, 7.21), ('m', [], '3H', 7.18, 7.13), ('m', [], '3H', 7.11, 7.06), ('m', [], '3H', 7.0, 6.94), ('d', ['7.8Hz'], '1H', 6.2, 6.2), ('d', ['14.5Hz'], '1H', 5.91, 5.91), ('s', [], '1H', 5.53, 5.53), ('s', [], '1H', 5.4, 5.4), ('d', ['14.5Hz'], '1H', 4.03, 4... | 27 | 17 | 27 |
10.1021_acscatal.8b01412 | c1ccc(CN(C(C(c2ccccc2)=C)=O)c2ccccc2C(=O)Sc2ccc(OC)c(OC)c2)cc1 | 18 | 18 | [0.12460938 0.61328129 0.308364 0.72265633] | [0.12233456 0.73515628 0.87454054 0.8429688 ] | 13C NMR | 125 MHz | CDCl3 | 190.68, 169.68, 150.75, 149.54, 145.56, 139.07, 137.44, 137.18, 134.93, 132.11, 132.02, 129.66, 129.38, 128.50, 128.36, 128.06, 127.96, 127.61, 126.02, 118.11, 117.65, 111.91, 56.20, 56.09, 53.03 | null | [(190.68, None, None), (169.68, None, None), (150.75, None, None), (149.54, None, None), (145.56, None, None), (139.07, None, None), (137.44, None, None), (137.18, None, None), (134.93, None, None), (132.11, None, None), (132.02, None, None), (129.66, None, None), (129.38, None, None), (128.5, None, None), (128.36, Non... | 31 | 27 | 25 |
10.1021_acscatal.8b01412 | c1ccc(COCC(=C)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)Sc2ccc(OC)c(OC)c2)cc1 | 19 | 19 | [0.12915902 0.09506836 0.31291363 0.2044922 ] | [0.12233456 0.21679689 0.87454054 0.34179691] | 1H NMR | 500 MHz | CDCl3 | 7.92 (d, J = 7.5 Hz, 1H), 7.34-7.15 (m, 12H), 7.07 (dd, J = 8.3, 1.6 Hz, 1H), 6.97 (s, 1H), 6.93 (d, J = 8.3 Hz, 1H), 6.86 (d, J = 7.7 Hz, 1H), 5.76 (d, J = 14.6 Hz, 1H), 5.28 (s, 2H), 4.49 (d, J = 11.6 Hz, 1H), 4.42 (d, J = 11.9 Hz, 1H), 4.32 (d, J = 12.5 Hz, 1H), 4.14 (d, J = 14.6 Hz, 1H), 3.94 (d, J = 12.9 Hz, 1H), ... | null | [('d', ['7.5Hz'], '1H', 7.92, 7.92), ('m', [], '12H', 7.34, 7.15), ('dd', ['8.3Hz', '1.6Hz'], '1H', 7.07, 7.07), ('s', [], '1H', 6.97, 6.97), ('d', ['8.3Hz'], '1H', 6.93, 6.93), ('d', ['7.7Hz'], '1H', 6.86, 6.86), ('d', ['14.6Hz'], '1H', 5.76, 5.76), ('s', [], '2H', 5.28, 5.28), ('d', ['11.6Hz'], '1H', 4.49, 4.49), ('d... | 31 | 19 | 31 |
10.1021_acscatal.8b01412 | c1ccc(COCC(=C)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)Sc2ccc(OC)c(OC)c2)cc1 | 19 | 19 | [0.12915902 0.09506836 0.31291363 0.2044922 ] | [0.12233456 0.21679689 0.87454054 0.34179691] | 13C NMR | 125 MHz | CDCl3 | 190.99, 169.15, 150.63, 149.42, 141.43, 139.75, 138.13, 136.82, 134.71, 132.52, 132.00, 129.48, 128.96, 128.30, 128.16, 127.89, 127.50, 127.36, 119.25, 117.85, 117.46, 111.79, 72.61, 70.88, 56.04, 55.94, 53.11 | null | [(190.99, None, None), (169.15, None, None), (150.63, None, None), (149.42, None, None), (141.43, None, None), (139.75, None, None), (138.13, None, None), (136.82, None, None), (134.71, None, None), (132.52, None, None), (132.0, None, None), (129.48, None, None), (128.96, None, None), (128.3, None, None), (128.16, None... | 33 | 29 | 27 |
10.1021_acscatal.8b01412 | S(C[C@@]1(C)C(=O)c2ccccc2N(C)C1=O)c1ccccc1 | 20 | 20 | [0.12460938 0.38828127 0.2643842 0.46640627] | [0.12233456 0.47890627 0.87352947 0.6007813 ] | 1H NMR | 300 MHz | CDCl3 | 7.95 (dd, J = 7.7, 1.7 Hz, 1H), 7.67-7.60 (m, 1H), 7.29-7.24 (m, 2H), 7.23-7.11 (m, 5H), 3.65 (d, J = 12.6 Hz, 1H), 3.57 (d, J = 12.7 Hz, 1H), 3.34 (s, 3H), 1.53 (s, 3H) | null | [('dd', ['7.7Hz', '1.7Hz'], '1H', 7.95, 7.95), ('m', [], '1H', 7.67, 7.6), ('m', [], '2H', 7.29, 7.24), ('m', [], '5H', 7.23, 7.11), ('d', ['12.6Hz'], '1H', 3.65, 3.65), ('d', ['12.7Hz'], '1H', 3.57, 3.57), ('s', [], '3H', 3.34, 3.34), ('s', [], '3H', 1.53, 1.53)] | 17 | 10 | 17 |
10.1021_acscatal.8b01412 | S(C[C@@]1(C)C(=O)c2ccccc2N(C)C1=O)c1ccccc1 | 20 | 20 | [0.12460938 0.38828127 0.2643842 0.46640627] | [0.12233456 0.47890627 0.87352947 0.6007813 ] | 13C NMR | 125 MHz | CDCl3 | 196.13, 172.42, 143.39, 136.40, 135.34, 130.94, 128.78, 128.28, 126.90, 123.22, 120.31, 114.93, 57.77, 42.41, 29.79, 25.13 | null | [(196.13, None, None), (172.42, None, None), (143.39, None, None), (136.4, None, None), (135.34, None, None), (130.94, None, None), (128.78, None, None), (128.28, None, None), (126.9, None, None), (123.22, None, None), (120.31, None, None), (114.93, None, None), (57.77, None, None), (42.41, None, None), (29.79, None, N... | 18 | 16 | 16 |
10.1021_acscatal.8b01412 | S(C[C@@]1(C)C(=O)c2ccccc2N(Cc2ccccc2)C1=O)c1ccccc1 | 20 | 20 | [0.12460938 0.62773441 0.26590076 0.70742189] | [0.12233456 0.7179688 0.87352947 0.8429688 ] | 1H NMR | 300 MHz | CDCl3 | 7.93 (dd, J = 7.8, 1.7 Hz, 1H), 7.49-7.41 (m, 1H), 7.35-7.14 (m, 10H), 7.08 (td, J = 7.8, 0.8 Hz, 1H), 7.02 (d, J = 8.4 Hz, 1H), 5.28 (d, J = 16.7 Hz, 1H), 5.19 (d, J = 16.4 Hz, 1H), 3.75-3.66 (m, 2H), 1.61 (s, 3H) | null | [('dd', ['7.8Hz', '1.7Hz'], '1H', 7.93, 7.93), ('m', [], '1H', 7.49, 7.41), ('m', [], '10H', 7.35, 7.14), ('td', ['7.8Hz', '0.8Hz'], '1H', 7.08, 7.08), ('d', ['8.4Hz'], '1H', 7.02, 7.02), ('d', ['16.7Hz'], '1H', 5.28, 5.28), ('d', ['16.4Hz'], '1H', 5.19, 5.19), ('m', [], '2H', 3.75, 3.66), ('s', [], '3H', 1.61, 1.61)] | 21 | 13 | 21 |
10.1021_acscatal.8b01412 | S(C[C@@]1(C)C(=O)c2ccccc2N(Cc2ccccc2)C1=O)c1ccccc1 | 20 | 20 | [0.12460938 0.62773441 0.26590076 0.70742189] | [0.12233456 0.7179688 0.87352947 0.8429688 ] | 13C NMR | 125 MHz | CDCl3 | 195.83, 172.90, 142.56, 136.31, 135.88, 135.68, 130.76, 128.98, 128.82, 128.36, 127.48, 126.84, 126.48, 123.29, 120.35, 115.93, 58.20, 46.35, 41.98, 25.65 | null | [(195.83, None, None), (172.9, None, None), (142.56, None, None), (136.31, None, None), (135.88, None, None), (135.68, None, None), (130.76, None, None), (128.98, None, None), (128.82, None, None), (128.36, None, None), (127.48, None, None), (126.84, None, None), (126.48, None, None), (123.29, None, None), (120.35, Non... | 24 | 20 | 20 |
10.1021_acscatal.8b01412 | CCc1ccccc1SC[C@@]1(C)C(=O)N(Cc2ccccc2)c2ccccc2C1=O | 21 | 21 | [0.12486213 0.5695313 0.29951749 0.65312503] | [0.12182905 0.6632813 0.87454054 0.80703127] | 1H NMR | 500 MHz | CDCl3 | 7.94 (dd, J = 7.8, 1.5 Hz, 1H), 7.48-7.39 (m, 2H), 7.32-7.28 (m, 4H), 7.27-7.22 (m, 1H), 7.15-7.06 (m, 4H), 7.02 (d, J = 8.4 Hz, 1H), 5.32 (d, J = 14.9 Hz, 1H), 5.16 (d, J = 16.1 Hz, 1H), 3.67 (s, 2H), 2.67-2.50 (m, 2H), 1.61 (s, 3H), 1.07 (t, J = 7.5 Hz, 3H) | null | [('dd', ['7.8Hz', '1.5Hz'], '1H', 7.94, 7.94), ('m', [], '2H', 7.48, 7.39), ('m', [], '4H', 7.32, 7.28), ('m', [], '1H', 7.27, 7.22), ('m', [], '4H', 7.15, 7.06), ('d', ['8.4Hz'], '1H', 7.02, 7.02), ('d', ['14.9Hz'], '1H', 5.32, 5.32), ('d', ['16.1Hz'], '1H', 5.16, 5.16), ('s', [], '2H', 3.67, 3.67), ('m', [], '2H', 2.... | 25 | 16 | 25 |
10.1021_acscatal.8b01412 | CCc1ccccc1SC[C@@]1(C)C(=O)N(Cc2ccccc2)c2ccccc2C1=O | 21 | 21 | [0.12486213 0.5695313 0.29951749 0.65312503] | [0.12182905 0.6632813 0.87454054 0.80703127] | 13C NMR | 125 MHz | CDCl3 | 195.79, 172.97, 144.84, 142.64, 136.32, 135.96, 134.34, 131.36, 129.02, 128.47, 128.43, 127.53, 127.18, 126.56, 126.50, 123.32, 120.38, 115.97, 57.99, 46.40, 42.08, 27.10, 25.77, 15.03 | null | [(195.79, None, None), (172.97, None, None), (144.84, None, None), (142.64, None, None), (136.32, None, None), (135.96, None, None), (134.34, None, None), (131.36, None, None), (129.02, None, None), (128.47, None, None), (128.43, None, None), (127.53, None, None), (127.18, None, None), (126.56, None, None), (126.5, Non... | 26 | 24 | 24 |
10.1021_acscatal.8b01412 | CC(C)(C)c1ccccc1SC[C@@]1(C)C(=O)N(Cc2ccccc2)c2ccccc2C1=O | 22 | 22 | [0.12435663 0.08823243 0.30027574 0.17265626] | [0.12233456 0.18193361 0.87403501 0.32421875] | 1H NMR | 500 MHz | CDCl3 | 8.13-8.01 (m, 1H), 7.57 (d, J = 7.6 Hz, 1H), 7.47-7.43 (m, 1H), 7.37-7.27 (m, 5H), 7.24-7.21 (m, 1H), 7.16-7.09 (m, 3H), 7.04 (d, J = 8.4 Hz, 1H), 5.46 (d, J = 15.1 Hz, 1H), 5.19 (d, J = 15.7 Hz, 1H), 3.74 (s, 2H), 1.63 (s, 3H), 1.39 (s, 9H) | null | [('m', [], '1H', 8.13, 8.01), ('d', ['7.6Hz'], '1H', 7.57, 7.57), ('m', [], '1H', 7.47, 7.43), ('m', [], '5H', 7.37, 7.27), ('m', [], '1H', 7.24, 7.21), ('m', [], '3H', 7.16, 7.09), ('d', ['8.4Hz'], '1H', 7.04, 7.04), ('d', ['15.1Hz'], '1H', 5.46, 5.46), ('d', ['15.7Hz'], '1H', 5.19, 5.19), ('s', [], '2H', 3.74, 3.74),... | 29 | 15 | 29 |
10.1021_acscatal.8b01412 | CC(C)(C)c1ccccc1SC[C@@]1(C)C(=O)N(Cc2ccccc2)c2ccccc2C1=O | 22 | 22 | [0.12435663 0.08823243 0.30027574 0.17265626] | [0.12233456 0.18193361 0.87403501 0.32421875] | 13C NMR | 125 MHz | CDCl3 | 195.64, 185.64, 172.84, 150.29, 142.58, 136.35, 135.89, 135.44, 134.50, 129.02, 128.47, 127.48, 126.89, 126.75, 126.50, 126.37, 123.34, 120.29, 116.03, 57.73, 46.39, 44.43, 36.53, 30.63, 26.10 | null | [(195.64, None, None), (185.64, None, None), (172.84, None, None), (150.29, None, None), (142.58, None, None), (136.35, None, None), (135.89, None, None), (135.44, None, None), (134.5, None, None), (129.02, None, None), (128.47, None, None), (127.48, None, None), (126.89, None, None), (126.75, None, None), (126.5, None... | 28 | 24 | 25 |
10.1021_acscatal.8b01412 | C[C@]1(CSc2c(Br)cccc2)C(=O)c2c(cccc2)N(Cc2ccccc2)C1=O | 23 | 23 | [0.12435663 0.08833009 0.300023 0.17226564] | [0.12182905 0.18173829 0.87454054 0.32460939] | 1H NMR | 500 MHz | CDCl3 | 7.95-7.91 (m, 1H), 7.50-7.44 (m, 2H), 7.42 (d, J = 7.9 Hz, 1H), 7.34-7.28 (m, 4H), 7.25-7.22 (m, 1H), 7.20 (t, J = 7.6 Hz, 1H), 7.09 (t, J = 7.5 Hz, 1H), 7.06-6.98 (m, 2H), 5.32 (d, J = 14.9 Hz, 1H), 5.21 (d, J = 16.2 Hz, 1H), 3.76 (d, J = 12.4 Hz, 1H), 3.71 (d, J = 12.4 Hz, 1H), 1.63 (s, 3H) | null | [('m', [], '1H', 7.95, 7.91), ('m', [], '2H', 7.5, 7.44), ('d', ['7.9Hz'], '1H', 7.42, 7.42), ('m', [], '4H', 7.34, 7.28), ('m', [], '1H', 7.25, 7.22), ('t', ['7.6Hz'], '1H', 7.2, 7.2), ('t', ['7.5Hz'], '1H', 7.09, 7.09), ('m', [], '2H', 7.06, 6.98), ('d', ['14.9Hz'], '1H', 5.32, 5.32), ('d', ['16.2Hz'], '1H', 5.21, 5.... | 20 | 14 | 20 |
10.1021_acscatal.8b01412 | C[C@]1(CSc2c(Br)cccc2)C(=O)c2c(cccc2)N(Cc2ccccc2)C1=O | 23 | 23 | [0.12435663 0.08833009 0.300023 0.17226564] | [0.12182905 0.18173829 0.87454054 0.32460939] | 13C NMR | 125 MHz | CDCl3 | 195.69, 172.82, 142.68, 136.98, 136.46, 135.86, 133.00, 131.11, 129.09, 128.46, 127.79, 127.74, 127.56, 126.55, 125.35, 123.40, 120.29, 116.09, 58.07, 46.46, 40.66, 26.16 | null | [(195.69, None, None), (172.82, None, None), (142.68, None, None), (136.98, None, None), (136.46, None, None), (135.86, None, None), (133.0, None, None), (131.11, None, None), (129.09, None, None), (128.46, None, None), (127.79, None, None), (127.74, None, None), (127.56, None, None), (126.55, None, None), (125.35, Non... | 24 | 22 | 22 |
10.1021_acscatal.8b01412 | COc1cccc(SC[C@@]2(C)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)c1 | 23 | 23 | [0.12460938 0.34726565 0.3462776 0.43164066] | [0.12233456 0.44101565 0.87352947 0.58320317] | 1H NMR | 500 MHz | CDCl3 | 7.93 (dd, J = 7.7, 1.3 Hz, 1H), 7.48-7.42 (m, 1H), 7.33-7.21 (m, 5H), 7.13-7.06 (m, 2H), 7.02 (d, J = 8.4 Hz, 1H), 6.92 (d, J = 7.7 Hz, 1H), 6.87 (s, 1H), 6.70 (dd, J = 8.2, 2.1 Hz, 1H), 5.30 (d, J = 15.0 Hz, 1H), 5.20 (d, J = 15.9 Hz, 1H), 3.76-3.67 (m, 5H), 1.62 (s, 3H) | null | [('dd', ['7.7Hz', '1.3Hz'], '1H', 7.93, 7.93), ('m', [], '1H', 7.48, 7.42), ('m', [], '5H', 7.33, 7.21), ('m', [], '2H', 7.13, 7.06), ('d', ['8.4Hz'], '1H', 7.02, 7.02), ('d', ['7.7Hz'], '1H', 6.92, 6.92), ('s', [], '1H', 6.87, 6.87), ('dd', ['8.2Hz', '2.1Hz'], '1H', 6.7, 6.7), ('d', ['15.0Hz'], '1H', 5.3, 5.3), ('d', ... | 23 | 15 | 23 |
10.1021_acscatal.8b01412 | COc1cccc(SC[C@@]2(C)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)c1 | 23 | 23 | [0.12460938 0.34726565 0.3462776 0.43164066] | [0.12233456 0.44101565 0.87352947 0.58320317] | 13C NMR | 125 MHz | CDCl3 | 195.84, 172.95, 159.69, 142.61, 136.85, 136.31, 135.93, 129.64, 129.02, 128.39, 127.53, 126.55, 123.32, 122.90, 120.39, 115.95, 115.67, 113.10, 58.20, 55.30, 46.39, 41.88, 25.74 | null | [(195.84, None, None), (172.95, None, None), (159.69, None, None), (142.61, None, None), (136.85, None, None), (136.31, None, None), (135.93, None, None), (129.64, None, None), (129.02, None, None), (128.39, None, None), (127.53, None, None), (126.55, None, None), (123.32, None, None), (122.9, None, None), (120.39, Non... | 25 | 23 | 23 |
10.1021_acscatal.8b01412 | C[C@]1(CSc2ccc(Br)cc2)C(=O)c2c(cccc2)N(Cc2ccccc2)C1=O | 23 | 23 | [0.12435663 0.61445317 0.32858458 0.70195316] | [0.12233456 0.71875008 0.87555151 0.84375008] | 1H NMR | 500 MHz | CDCl3 | 7.92 (dd, J = 7.7, 1.3 Hz, 1H), 7.50-7.45 (m, 1H), 7.34-7.23 (m, 7H), 7.19 (d, J = 8.5 Hz, 2H), 7.11 (t, J = 7.5 Hz, 1H), 7.03 (d, J = 8.4 Hz, 1H), 5.34-5.17 (m, 2H), 3.71 (d, J = 12.6 Hz, 1H), 3.67 (d, J = 12.6 Hz, 1H), 1.60 (s, 3H) | null | [('dd', ['7.7Hz', '1.3Hz'], '1H', 7.92, 7.92), ('m', [], '1H', 7.5, 7.45), ('m', [], '7H', 7.34, 7.23), ('d', ['8.5Hz'], '2H', 7.19, 7.19), ('t', ['7.5Hz'], '1H', 7.11, 7.11), ('d', ['8.4Hz'], '1H', 7.03, 7.03), ('m', [], '2H', 5.34, 5.17), ('d', ['12.6Hz'], '1H', 3.71, 3.71), ('d', ['12.6Hz'], '1H', 3.67, 3.67), ('s',... | 20 | 12 | 20 |
10.1021_acscatal.8b01412 | C[C@]1(CSc2ccc(Br)cc2)C(=O)c2c(cccc2)N(Cc2ccccc2)C1=O | 23 | 23 | [0.12435663 0.61445317 0.32858458 0.70195316] | [0.12233456 0.71875008 0.87555151 0.84375008] | 13C NMR | 125 MHz | CDCl3 | 195.76, 172.84, 142.55, 136.45, 135.84, 134.97, 132.35, 131.86, 129.05, 128.41, 127.59, 126.50, 123.40, 120.89, 120.29, 115.98, 58.38, 46.42, 41.65, 25.99 | null | [(195.76, None, None), (172.84, None, None), (142.55, None, None), (136.45, None, None), (135.84, None, None), (134.97, None, None), (132.35, None, None), (131.86, None, None), (129.05, None, None), (128.41, None, None), (127.59, None, None), (126.5, None, None), (123.4, None, None), (120.89, None, None), (120.29, None... | 24 | 20 | 20 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)cc1 | 24 | 24 | [0.12435663 0.0959961 0.34577209 0.18466797] | [0.12182905 0.20039063 0.87352947 0.3433594 ] | 1H NMR | 300 MHz | CDCl3 | 7.91 (dd, J = 7.8, 1.7 Hz, 1H), 7.50-7.41 (m, 1H), 7.34-7.21 (m, 7H), 7.12-7.05 (m, 1H), 7.03 (d, J = 8.4 Hz, 1H), 6.75-6.68 (m, 2H), 5.30 (d, J = 15.9 Hz, 1H), 5.21 (d, J = 16.3 Hz, 1H), 3.75 (s, 3H), 3.65 (d, J = 12.5 Hz, 1H), 3.59 (d, J = 12.5 Hz, 1H), 1.58 (s, 3H) | null | [('dd', ['7.8Hz', '1.7Hz'], '1H', 7.91, 7.91), ('m', [], '1H', 7.5, 7.41), ('m', [], '7H', 7.34, 7.21), ('m', [], '1H', 7.12, 7.05), ('d', ['8.4Hz'], '1H', 7.03, 7.03), ('m', [], '2H', 6.75, 6.68), ('d', ['15.9Hz'], '1H', 5.3, 5.3), ('d', ['16.3Hz'], '1H', 5.21, 5.21), ('s', [], '3H', 3.75, 3.75), ('d', ['12.5Hz'], '1H... | 23 | 13 | 23 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)cc1 | 24 | 24 | [0.12435663 0.0959961 0.34577209 0.18466797] | [0.12182905 0.20039063 0.87352947 0.3433594 ] | 13C NMR | 125 MHz | CDCl3 | 195.89, 173.05, 159.34, 142.61, 136.28, 135.97, 134.14, 129.03, 128.38, 127.53, 126.55, 125.95, 123.24, 120.41, 115.93, 114.45, 58.32, 55.40, 46.41, 43.98, 25.73 | null | [(195.89, None, None), (173.05, None, None), (159.34, None, None), (142.61, None, None), (136.28, None, None), (135.97, None, None), (134.14, None, None), (129.03, None, None), (128.38, None, None), (127.53, None, None), (126.55, None, None), (125.95, None, None), (123.24, None, None), (120.41, None, None), (115.93, No... | 25 | 21 | 21 |
10.1021_acscatal.8b01412 | Cc1ccc(SC[C@@]2(C)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)c(C)c1 | 24 | 24 | [0.12460938 0.37421876 0.33363973 0.46171878] | [0.12182905 0.47890627 0.87403501 0.62109379] | 1H NMR | 500 MHz | CDCl3 | 7.92 (dd, J = 7.7, 1.5 Hz, 1H), 7.47-7.42 (m, 1H), 7.32-7.28 (m, 4H), 7.27-7.18 (m, 2H), 7.08 (t, J = 7.5 Hz, 1H), 7.02 (d, J = 8.4 Hz, 1H), 6.91 (s, 1H), 6.83 (d, J = 7.7 Hz, 1H), 5.29-5.14 (m, 2H), 3.65-3.53 (m, 2H), 2.24 (s, 3H), 2.23 (s, 3H), 1.59 (s, 3H) | null | [('dd', ['7.7Hz', '1.5Hz'], '1H', 7.92, 7.92), ('m', [], '1H', 7.47, 7.42), ('m', [], '4H', 7.32, 7.28), ('m', [], '2H', 7.27, 7.18), ('t', ['7.5Hz'], '1H', 7.08, 7.08), ('d', ['8.4Hz'], '1H', 7.02, 7.02), ('s', [], '1H', 6.91, 6.91), ('d', ['7.7Hz'], '1H', 6.83, 6.83), ('m', [], '2H', 5.29, 5.14), ('m', [], '2H', 3.65... | 25 | 15 | 25 |
10.1021_acscatal.8b01412 | Cc1ccc(SC[C@@]2(C)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)c(C)c1 | 24 | 24 | [0.12460938 0.37421876 0.33363973 0.46171878] | [0.12182905 0.47890627 0.87403501 0.62109379] | 13C NMR | 125 MHz | CDCl3 | 195.77, 172.98, 142.64, 139.54, 137.23, 136.26, 136.00, 132.14, 131.06, 130.92, 129.01, 128.35, 127.51, 127.14, 126.55, 123.21, 120.36, 115.91, 57.94, 46.37, 42.08, 25.73, 21.04, 20.60 | null | [(195.77, None, None), (172.98, None, None), (142.64, None, None), (139.54, None, None), (137.23, None, None), (136.26, None, None), (136.0, None, None), (132.14, None, None), (131.06, None, None), (130.92, None, None), (129.01, None, None), (128.35, None, None), (127.51, None, None), (127.14, None, None), (126.55, Non... | 26 | 24 | 24 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)cc1OC | 24 | 24 | [0.12435663 0.65195319 0.34678311 0.73945317] | [0.12182905 0.75546881 0.87352947 0.88046881] | 1H NMR | 500 MHz | CDCl3 | 7.89 (dd, J = 7.7, 1.4 Hz, 1H), 7.48-7.42 (m, 1H), 7.35-7.30 (m, 4H), 7.25-7.22 (m, 1H), 7.08 (t, J = 7.5 Hz, 1H), 7.03 (d, J = 8.5 Hz, 1H), 6.90 (dd, J = 8.3, 2.0 Hz, 1H), 6.83 (d, J = 1.9 Hz, 1H), 6.66 (d, J = 8.3 Hz, 1H), 5.35 (d, J = 14.7 Hz, 1H), 5.19 (d, J = 16.0 Hz, 1H), 3.82 (s, 3H), 3.71 (d, J = 12.7 Hz, 1H), ... | null | [('dd', ['7.7Hz', '1.4Hz'], '1H', 7.89, 7.89), ('m', [], '1H', 7.48, 7.42), ('m', [], '4H', 7.35, 7.3), ('m', [], '1H', 7.25, 7.22), ('t', ['7.5Hz'], '1H', 7.08, 7.08), ('d', ['8.5Hz'], '1H', 7.03, 7.03), ('dd', ['8.3Hz', '2.0Hz'], '1H', 6.9, 6.9), ('d', ['1.9Hz'], '1H', 6.83, 6.83), ('d', ['8.3Hz'], '1H', 6.66, 6.66),... | 25 | 15 | 25 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)cc1OC | 24 | 24 | [0.12435663 0.65195319 0.34678311 0.73945317] | [0.12182905 0.75546881 0.87352947 0.88046881] | 13C NMR | 125 MHz | CDCl3 | 195.84, 173.12, 148.89, 148.82, 142.62, 136.26, 136.00, 129.07, 128.34, 127.59, 126.64, 126.00, 125.47, 123.26, 120.40, 115.89, 115.81, 111.37, 58.33, 56.03, 55.86, 46.40, 43.91, 25.99 | null | [(195.84, None, None), (173.12, None, None), (148.89, None, None), (148.82, None, None), (142.62, None, None), (136.26, None, None), (136.0, None, None), (129.07, None, None), (128.34, None, None), (127.59, None, None), (126.64, None, None), (126.0, None, None), (125.47, None, None), (123.26, None, None), (120.4, None,... | 26 | 24 | 24 |
10.1021_acscatal.8b01412 | Cc1cc(C)cc(SC[C@@]2(C)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)c1 | 25 | 25 | [0.12435663 0.14316407 0.33363973 0.24785157] | [0.12233456 0.25566407 0.87454054 0.39863282] | 1H NMR | 500 MHz | CDCl3 | 7.91 (dd, J = 7.7, 1.5 Hz, 1H), 7.48-7.42 (m, 1H), 7.34-7.22 (m, 5H), 7.10-7.05 (m, 1H), 7.02 (d, J = 8.4 Hz, 1H), 6.90 (s, 2H), 6.78 (s, 1H), 5.29 (d, J = 13.9 Hz, 1H), 5.20 (d, J = 16.0 Hz, 1H), 3.69 (d, J = 12.4 Hz, 1H), 3.65 (d, J = 12.4 Hz, 1H), 2.20 (s, 6H), 1.61 (s, 3H) | null | [('dd', ['7.7Hz', '1.5Hz'], '1H', 7.91, 7.91), ('m', [], '1H', 7.48, 7.42), ('m', [], '5H', 7.34, 7.22), ('m', [], '1H', 7.1, 7.05), ('d', ['8.4Hz'], '1H', 7.02, 7.02), ('s', [], '2H', 6.9, 6.9), ('s', [], '1H', 6.78, 6.78), ('d', ['13.9Hz'], '1H', 5.29, 5.29), ('d', ['16.0Hz'], '1H', 5.2, 5.2), ('d', ['12.4Hz'], '1H',... | 25 | 13 | 25 |
10.1021_acscatal.8b01412 | Cc1cc(C)cc(SC[C@@]2(C)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)c1 | 25 | 25 | [0.12435663 0.14316407 0.33363973 0.24785157] | [0.12233456 0.25566407 0.87454054 0.39863282] | 13C NMR | 125 MHz | CDCl3 | 195.87, 173.02, 142.66, 138.39, 136.20, 136.00, 134.91, 129.02, 128.85, 128.69, 128.37, 127.52, 126.58, 123.24, 120.48, 115.92, 58.05, 46.41, 42.46, 25.49, 21.25 | null | [(195.87, None, None), (173.02, None, None), (142.66, None, None), (138.39, None, None), (136.2, None, None), (136.0, None, None), (134.91, None, None), (129.02, None, None), (128.85, None, None), (128.69, None, None), (128.37, None, None), (127.52, None, None), (126.58, None, None), (123.24, None, None), (120.48, None... | 26 | 21 | 21 |
10.1021_acscatal.8b01412 | C[C@]1(CSc2cc3c(cccc3)cc2)C(=O)c2c(cccc2)N(Cc2ccccc2)C1=O | 25 | 25 | [0.12435663 0.42031252 0.33768383 0.50625002] | [0.12233456 0.5148438 0.87352947 0.6398438 ] | 1H NMR | 500 MHz | CDCl3 | 7.83 (dd, J = 7.6, 1.3 Hz, 1H), 7.77-7.72 (m, 1H), 7.71-7.66 (m, 2H), 7.61-7.57 (m, 1H), 7.46-7.39 (m, 4H), 7.32-7.20 (m, 5H), 7.00 (t, J = 8.4 Hz, 2H), 5.15 (s, 2H), 3.79 (s, 2H), 1.63 (s, 3H) | null | [('dd', ['7.6Hz', '1.3Hz'], '1H', 7.83, 7.83), ('m', [], '1H', 7.77, 7.72), ('m', [], '2H', 7.71, 7.66), ('m', [], '1H', 7.61, 7.57), ('m', [], '4H', 7.46, 7.39), ('m', [], '5H', 7.32, 7.2), ('t', ['8.4Hz'], '2H', 7.0, 7.0), ('s', [], '2H', 5.15, 5.15), ('s', [], '2H', 3.79, 3.79), ('s', [], '3H', 1.63, 1.63)] | 23 | 17 | 23 |
10.1021_acscatal.8b01412 | C[C@]1(CSc2cc3c(cccc3)cc2)C(=O)c2c(cccc2)N(Cc2ccccc2)C1=O | 25 | 25 | [0.12435663 0.42031252 0.33768383 0.50625002] | [0.12233456 0.5148438 0.87352947 0.6398438 ] | 13C NMR | 125 MHz | CDCl3 | 195.85, 172.97, 142.59, 136.32, 135.94, 133.57, 132.80, 132.28, 129.51, 129.03, 128.62, 128.48, 128.36, 127.75, 127.54, 127.45, 126.55, 126.50, 126.10, 123.28, 120.42, 115.93, 58.18, 46.38, 41.95, 25.82 | null | [(195.85, None, None), (172.97, None, None), (142.59, None, None), (136.32, None, None), (135.94, None, None), (133.57, None, None), (132.8, None, None), (132.28, None, None), (129.51, None, None), (129.03, None, None), (128.62, None, None), (128.48, None, None), (128.36, None, None), (127.75, None, None), (127.54, Non... | 28 | 26 | 26 |
10.1021_acscatal.8b01412 | C[C@]1(CSCc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc2C1=O | 25 | 25 | [0.12460938 0.66484378 0.26590076 0.74453127] | [0.12233456 0.75585945 0.87403501 0.89687502] | 1H NMR | 500 MHz | CDCl3 | 8.06 (dd, J = 7.7, 1.4 Hz, 1H), 7.50-7.45 (m, 1H), 7.34-7.19 (m, 10H), 7.16-7.11 (m, 1H), 7.05 (d, J = 8.4 Hz, 1H), 5.42 (d, J = 15.6 Hz, 1H), 5.27 (d, J = 15.6 Hz, 1H), 3.71 (s, 2H), 3.23 (d, J = 13.1 Hz, 1H), 3.17 (d, J = 13.1 Hz, 1H), 1.53 (s, 3H) | null | [('dd', ['7.7Hz', '1.4Hz'], '1H', 8.06, 8.06), ('m', [], '1H', 7.5, 7.45), ('m', [], '10H', 7.34, 7.19), ('m', [], '1H', 7.16, 7.11), ('d', ['8.4Hz'], '1H', 7.05, 7.05), ('d', ['15.6Hz'], '1H', 5.42, 5.42), ('d', ['15.6Hz'], '1H', 5.27, 5.27), ('s', [], '2H', 3.71, 3.71), ('d', ['13.1Hz'], '1H', 3.23, 3.23), ('d', ['13... | 23 | 14 | 23 |
10.1021_acscatal.8b01412 | C[C@]1(CSCc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc2C1=O | 25 | 25 | [0.12460938 0.66484378 0.26590076 0.74453127] | [0.12233456 0.75585945 0.87403501 0.89687502] | 13C NMR | 125 MHz | CDCl3 | 196.64, 173.46, 142.74, 138.41, 136.38, 135.93, 129.20, 129.09, 128.53, 128.41, 127.54, 127.11, 126.44, 123.39, 120.38, 116.10, 59.33, 46.37, 38.13, 37.19, 26.05 | null | [(196.64, None, None), (173.46, None, None), (142.74, None, None), (138.41, None, None), (136.38, None, None), (135.93, None, None), (129.2, None, None), (129.09, None, None), (128.53, None, None), (128.41, None, None), (127.54, None, None), (127.11, None, None), (126.44, None, None), (123.39, None, None), (120.38, Non... | 25 | 21 | 21 |
10.1021_acscatal.8b01412 | CCSC[C@@]1(C)C(=O)N(Cc2ccccc2)c2ccccc2C1=O | 26 | 26 | [0.12460938 0.09179688 0.2626149 0.17089846] | [0.12233456 0.18212893 0.87454054 0.30703127] | 1H NMR | 500 MHz | CDCl3 | 8.04 (dd, J = 7.7, 1.5 Hz, 1H), 7.49-7.43 (m, 1H), 7.33-7.28 (m, 4H), 7.25-7.22 (m, 1H), 7.14-7.09 (m, 1H), 7.04 (d, J = 8.4 Hz, 1H), 5.44 (d, J = 15.7 Hz, 1H), 5.24 (d, J = 15.9 Hz, 1H), 3.34 (d, J = 12.8 Hz, 1H), 3.27 (d, J = 12.8 Hz, 1H), 2.60-2.48 (m, 2H), 1.56 (s, 3H), 1.17 (t, J = 7.4 Hz, 3H) | null | [('dd', ['7.7Hz', '1.5Hz'], '1H', 8.04, 8.04), ('m', [], '1H', 7.49, 7.43), ('m', [], '4H', 7.33, 7.28), ('m', [], '1H', 7.25, 7.22), ('m', [], '1H', 7.14, 7.09), ('d', ['8.4Hz'], '1H', 7.04, 7.04), ('d', ['15.7Hz'], '1H', 5.44, 5.44), ('d', ['15.9Hz'], '1H', 5.24, 5.24), ('d', ['12.8Hz'], '1H', 3.34, 3.34), ('d', ['12... | 21 | 12 | 21 |
10.1021_acscatal.8b01412 | CCSC[C@@]1(C)C(=O)N(Cc2ccccc2)c2ccccc2C1=O | 26 | 26 | [0.12460938 0.09179688 0.2626149 0.17089846] | [0.12233456 0.18212893 0.87454054 0.30703127] | 13C NMR | 125 MHz | CDCl3 | 196.56, 173.36, 142.67, 136.30, 135.88, 128.97, 128.30, 127.44, 126.39, 123.27, 120.25, 116.01, 59.01, 46.25, 38.20, 28.25, 25.97, 14.88 | null | [(196.56, None, None), (173.36, None, None), (142.67, None, None), (136.3, None, None), (135.88, None, None), (128.97, None, None), (128.3, None, None), (127.44, None, None), (126.39, None, None), (123.27, None, None), (120.25, None, None), (116.01, None, None), (59.01, None, None), (46.25, None, None), (38.2, None, No... | 20 | 18 | 18 |
10.1021_acscatal.8b01412 | CCSCC1(c2ccccc2)C(=O)c2ccccc2N(Cc2ccccc2)C1=O | 27 | 27 | [0.12460938 0.09169922 0.26160389 0.16943361] | [0.12182905 0.18203127 0.87403501 0.30664064] | 1H NMR | 500 MHz | CDCl3 | 8.03 (dd, J = 7.8, 1.4 Hz, 1H), 7.43-7.39 (m, 1H), 7.32-7.20 (m, 10H), 7.09 (t, J = 7.5 Hz, 1H), 6.98 (d, J = 8.4 Hz, 1H), 5.46 (s, 2H), 3.64 (d, J = 12.8 Hz, 1H), 3.53 (d, J = 12.8 Hz, 1H), 2.71 (q, J = 7.4 Hz, 2H), 1.23 (t, J = 7.4 Hz, 3H) | null | [('dd', ['7.8Hz', '1.4Hz'], '1H', 8.03, 8.03), ('m', [], '1H', 7.43, 7.39), ('m', [], '10H', 7.32, 7.2), ('t', ['7.5Hz'], '1H', 7.09, 7.09), ('d', ['8.4Hz'], '1H', 6.98, 6.98), ('s', [], '2H', 5.46, 5.46), ('d', ['12.8Hz'], '1H', 3.64, 3.64), ('d', ['12.8Hz'], '1H', 3.53, 3.53), ('q', ['7.4Hz'], '2H', 2.71, 2.71), ('t'... | 23 | 14 | 23 |
10.1021_acscatal.8b01412 | CCSCC1(c2ccccc2)C(=O)c2ccccc2N(Cc2ccccc2)C1=O | 27 | 27 | [0.12460938 0.09169922 0.26160389 0.16943361] | [0.12182905 0.18203127 0.87403501 0.30664064] | 13C NMR | 125 MHz | CDCl3 | 194.38, 171.08, 142.29, 137.21, 136.11, 135.86, 129.21, 128.94, 128.53, 128.41, 127.49, 126.80, 126.55, 123.41, 121.70, 115.99, 69.26, 46.57, 37.74, 28.85, 15.06 | null | [(194.38, None, None), (171.08, None, None), (142.29, None, None), (137.21, None, None), (136.11, None, None), (135.86, None, None), (129.21, None, None), (128.94, None, None), (128.53, None, None), (128.41, None, None), (127.49, None, None), (126.8, None, None), (126.55, None, None), (123.41, None, None), (121.7, None... | 25 | 21 | 21 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)c3ccccc3N(C)C2=O)cc1OC | 27 | 27 | [0.12435663 0.33750002 0.34678311 0.42460941] | [0.12233456 0.44140629 0.87352947 0.58203129] | 1H NMR | 300 MHz | CDCl3 | 7.94 (dd, J = 7.7, 1.6 Hz, 1H), 7.67-7.59 (m, 1H), 7.19-7.10 (m, 2H), 6.85 (dd, J = 8.3, 2.1 Hz, 1H), 6.79 (d, J = 2.1 Hz, 1H), 6.65 (d, J = 8.3 Hz, 1H), 3.83 (s, 3H), 3.77 (s, 3H), 3.60 (d, J = 12.8 Hz, 1H), 3.54 (d, J = 12.8 Hz, 1H), 3.37 (s, 3H), 1.50 (s, 3H) | null | [('dd', ['7.7Hz', '1.6Hz'], '1H', 7.94, 7.94), ('m', [], '1H', 7.67, 7.59), ('m', [], '2H', 7.19, 7.1), ('dd', ['8.3Hz', '2.1Hz'], '1H', 6.85, 6.85), ('d', ['2.1Hz'], '1H', 6.79, 6.79), ('d', ['8.3Hz'], '1H', 6.65, 6.65), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 3.77, 3.77), ('d', ['12.8Hz'], '1H', 3.6, 3.6), ('d',... | 21 | 12 | 21 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)c3ccccc3N(C)C2=O)cc1OC | 27 | 27 | [0.12435663 0.33750002 0.34678311 0.42460941] | [0.12233456 0.44140629 0.87352947 0.58203129] | 13C NMR | 125 MHz | CDCl3 | 195.99, 172.49, 148.77, 148.74, 143.36, 136.28, 128.18, 125.65, 125.38, 123.09, 120.24, 115.76, 114.81, 111.23, 57.79, 55.96, 55.88, 43.83, 29.74, 25.41 | null | [(195.99, None, None), (172.49, None, None), (148.77, None, None), (148.74, None, None), (143.36, None, None), (136.28, None, None), (128.18, None, None), (125.65, None, None), (125.38, None, None), (123.09, None, None), (120.24, None, None), (115.76, None, None), (114.81, None, None), (111.23, None, None), (57.79, Non... | 20 | 20 | 20 |
10.1021_acscatal.8b01412 | C=CCN1C2C(=CC=CC=2)C(=O)[C@](CSC2C=C(OC)C(OC)=CC=2)(C)C1=O | 27 | 27 | [0.12435663 0.61406253 0.34678311 0.72265633] | [0.12182905 0.73671877 0.87555151 0.88046881] | 1H NMR | 500 MHz | CDCl3 | 7.92 (d, J = 7.7 Hz, 1H), 7.58 (t, J = 7.8 Hz, 1H), 7.13 (t, J = 7.5 Hz, 1H), 7.09 (d, J = 8.4 Hz, 1H), 6.87 (dd, J = 8.3, 1.2 Hz, 1H), 6.82 (d, J = 1.6 Hz, 1H), 6.66 (d, J = 8.3 Hz, 1H), 5.93-5.84 (m, 1H), 5.28-5.22 (m, 2H), 4.68-4.58 (m, 2H), 3.83 (s, 3H), 3.78 (s, 3H), 3.61 (d, J = 12.7 Hz, 1H), 3.57 (d, J = 12.7 Hz... | null | [('d', ['7.7Hz'], '1H', 7.92, 7.92), ('t', ['7.8Hz'], '1H', 7.58, 7.58), ('t', ['7.5Hz'], '1H', 7.13, 7.13), ('d', ['8.4Hz'], '1H', 7.09, 7.09), ('dd', ['8.3Hz', '1.2Hz'], '1H', 6.87, 6.87), ('d', ['1.6Hz'], '1H', 6.82, 6.82), ('d', ['8.3Hz'], '1H', 6.66, 6.66), ('m', [], '1H', 5.93, 5.84), ('m', [], '2H', 5.28, 5.22),... | 23 | 14 | 23 |
10.1021_acscatal.8b01412 | C=CCN1C2C(=CC=CC=2)C(=O)[C@](CSC2C=C(OC)C(OC)=CC=2)(C)C1=O | 27 | 27 | [0.12435663 0.61406253 0.34678311 0.72265633] | [0.12182905 0.73671877 0.87555151 0.88046881] | 13C NMR | 125 MHz | CDCl3 | 195.83, 172.32, 148.73, 142.47, 136.12, 131.44, 128.19, 125.93, 125.24, 123.07, 120.23, 117.09, 115.63, 115.58, 111.24, 57.95, 55.91, 55.83, 44.78, 43.80, 25.48 | null | [(195.83, None, None), (172.32, None, None), (148.73, None, None), (142.47, None, None), (136.12, None, None), (131.44, None, None), (128.19, None, None), (125.93, None, None), (125.24, None, None), (123.07, None, None), (120.23, None, None), (117.09, None, None), (115.63, None, None), (115.58, None, None), (111.24, No... | 22 | 22 | 21 |
10.1021_acscatal.8b01412 | Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)[C@](C)(CSc1ccc(OC)c(OC)c1)C2=O | 28 | 28 | [0.12423024 0.09716798 0.38115812 0.18388673] | [0.12233456 0.20039063 0.87454054 0.3433594 ] | 1H NMR | 500 MHz | CDCl3 | 7.80 (d, J = 7.9 Hz, 1H), 7.37-7.30 (m, 4H), 7.26-7.23 (m, 1H), 6.93-6.88 (m, 2H), 6.84 (s, 1H), 6.82 (d, J = 2.0 Hz, 1H), 6.67 (d, J = 8.3 Hz, 1H), 5.33 (d, J = 16.1 Hz, 1H), 5.17 (d, J = 16.1 Hz, 1H), 3.83 (s, 3H), 3.71-3.66 (m, 4H), 3.60 (d, J = 12.6 Hz, 1H), 2.30 (s, 3H), 1.57 (s, 3H) | null | [('d', ['7.9Hz'], '1H', 7.8, 7.8), ('m', [], '4H', 7.37, 7.3), ('m', [], '1H', 7.26, 7.23), ('m', [], '2H', 6.93, 6.88), ('s', [], '1H', 6.84, 6.84), ('d', ['2.0Hz'], '1H', 6.82, 6.82), ('d', ['8.3Hz'], '1H', 6.67, 6.67), ('d', ['16.1Hz'], '1H', 5.33, 5.33), ('d', ['16.1Hz'], '1H', 5.17, 5.17), ('s', [], '3H', 3.83, 3.... | 27 | 15 | 27 |
10.1021_acscatal.8b01412 | Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)[C@](C)(CSc1ccc(OC)c(OC)c1)C2=O | 28 | 28 | [0.12423024 0.09716798 0.38115812 0.18388673] | [0.12233456 0.20039063 0.87454054 0.3433594 ] | 13C NMR | 125 MHz | CDCl3 | 195.35, 173.34, 148.81, 148.77, 147.67, 142.69, 136.15, 129.01, 128.40, 127.49, 126.63, 126.10, 125.39, 124.34, 118.25, 116.22, 115.76, 111.33, 58.04, 55.99, 55.75, 46.27, 43.90, 26.04, 22.49 | null | [(195.35, None, None), (173.34, None, None), (148.81, None, None), (148.77, None, None), (147.67, None, None), (142.69, None, None), (136.15, None, None), (129.01, None, None), (128.4, None, None), (127.49, None, None), (126.63, None, None), (126.1, None, None), (125.39, None, None), (124.34, None, None), (118.25, None... | 27 | 25 | 25 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)c3ccc(Cl)cc3N(Cc3ccccc3)C2=O)cc1OC | 28 | 28 | [0.1251149 0.37421876 0.37686122 0.46171878] | [0.12182905 0.47812502 0.87454054 0.62109379] | 1H NMR | 500 MHz | CDCl3 | 7.79 (d, J = 8.8 Hz, 1H), 7.36-7.34 (m, 4H), 7.31-7.26 (m, 1H), 7.05-7.02 (m, 2H), 6.86 (dd, J = 8.3, 2.0 Hz, 1H), 6.79 (d, J = 2.0 Hz, 1H), 6.64 (d, J = 8.3 Hz, 1H), 5.32 (d, J = 15.9 Hz, 1H), 5.13 (d, J = 15.9 Hz, 1H), 3.83 (s, 3H), 3.72-3.68 (m, 4H), 3.58 (d, J = 12.8 Hz, 1H), 1.58 (s, 3H) | null | [('d', ['8.8Hz'], '1H', 7.79, 7.79), ('m', [], '4H', 7.36, 7.34), ('m', [], '1H', 7.31, 7.26), ('m', [], '2H', 7.05, 7.02), ('dd', ['8.3Hz', '2.0Hz'], '1H', 6.86, 6.86), ('d', ['2.0Hz'], '1H', 6.79, 6.79), ('d', ['8.3Hz'], '1H', 6.64, 6.64), ('d', ['15.9Hz'], '1H', 5.32, 5.32), ('d', ['15.9Hz'], '1H', 5.13, 5.13), ('s'... | 24 | 14 | 24 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)c3ccc(Cl)cc3N(Cc3ccccc3)C2=O)cc1OC | 28 | 28 | [0.1251149 0.37421876 0.37686122 0.46171878] | [0.12182905 0.47812502 0.87454054 0.62109379] | 13C NMR | 125 MHz | CDCl3 | 194.76, 173.14, 148.96, 148.83, 143.58, 142.56, 135.39, 129.64, 129.20, 127.84, 126.73, 125.58, 125.42, 123.54, 118.77, 116.05, 115.71, 111.30, 58.31, 56.02, 55.81, 46.53, 44.06, 25.94 | null | [(194.76, None, None), (173.14, None, None), (148.96, None, None), (148.83, None, None), (143.58, None, None), (142.56, None, None), (135.39, None, None), (129.64, None, None), (129.2, None, None), (127.84, None, None), (126.73, None, None), (125.58, None, None), (125.42, None, None), (123.54, None, None), (118.77, Non... | 26 | 24 | 24 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)c3cc(F)ccc3N(Cc3ccccc3)C2=O)cc1OC | 29 | 29 | [0.12410387 0.41171877 0.36877299 0.4992188 ] | [0.12132354 0.5148438 0.87352947 0.6945313 ] | 1H NMR | 500 MHz | CDCl3 | 7.52 (dd, J = 8.0, 3.1 Hz, 1H), 7.36-7.31 (m, 4H), 7.29-7.24 (m, 1H), 7.10-7.13 (m, 1H), 7.00 (dd, J = 9.1, 4.0 Hz, 1H), 6.88-6.82 (m, 2H), 6.64 (d, J = 8.2 Hz, 1H), 5.36 (d, J = 16.1 Hz, 1H), 5.15 (d, J = 16.1 Hz, 1H), 3.83 (s, 3H), 3.72 (s, 3H), 3.69 (d, J = 12.7 Hz, 1H), 3.61 (d, J = 12.7 Hz, 1H), 1.59 (s, 3H) | null | [('dd', ['8.0Hz', '3.1Hz'], '1H', 7.52, 7.52), ('m', [], '4H', 7.36, 7.31), ('m', [], '1H', 7.29, 7.24), ('m', [], '1H', 7.13, 7.1), ('dd', ['9.1Hz', '4.0Hz'], '1H', 7.0, 7.0), ('m', [], '2H', 6.88, 6.82), ('d', ['8.2Hz'], '1H', 6.64, 6.64), ('d', ['16.1Hz'], '1H', 5.36, 5.36), ('d', ['16.1Hz'], '1H', 5.15, 5.15), ('s'... | 24 | 14 | 24 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)c3cc(F)ccc3N(Cc3ccccc3)C2=O)cc1OC | 29 | 29 | [0.12410387 0.41171877 0.36877299 0.4992188 ] | [0.12132354 0.5148438 0.87352947 0.6945313 ] | 13C NMR | 125 MHz | CDCl3 | 195.14, 172.69, 158.49 (d, J = 245.5 Hz), 149.03, 148.93, 138.98, 135.69, 129.16, 127.74, 126.61, 125.69, 125.43, 123.23 (d, J = 23.5 Hz), 121.65 (d, J = 6.1 Hz), 117.74 (d, J = 6.9 Hz), 115.72, 113.85 (d, J = 23.3 Hz), 111.31, 58.17, 56.03, 55.90, 46.67, 44.10, 25.86 | null | [(195.14, None, None), (172.69, None, None), (158.49, 'd', 245.5), (149.03, None, None), (148.93, None, None), (138.98, None, None), (135.69, None, None), (129.16, None, None), (127.74, None, None), (126.61, None, None), (125.69, None, None), (125.43, None, None), (123.23, 'd', 23.5), (121.65, 'd', 6.1), (117.74, 'd', ... | 26 | 24 | 24 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc3C2=O)cc1OC | 29 | 29 | [0.12448301 0.7257813 0.37711399 0.81328128] | [0.12182905 0.82968756 0.87555151 0.89843758] | 1H NMR | 300 MHz | CDCl3 | 7.77 (d, J = 2.6 Hz, 1H), 7.42-7.27 (m, 6H), 6.96 (d, J = 8.9 Hz, 1H), 6.85-6.80 (m, 2H), 6.63 (d, J = 8.9 Hz, 1H), 5.37 (d, J = 16.1 Hz, 1H), 5.13 (d, J = 16.1 Hz, 1H), 3.84 (s, 3H), 3.72 (s, 3H), 3.69 (d, J = 12.9 Hz, 1H), 3.59 (d, J = 12.8 Hz, 1H), 1.59 (s, 3H) | null | [('d', ['2.6Hz'], '1H', 7.77, 7.77), ('m', [], '6H', 7.42, 7.27), ('d', ['8.9Hz'], '1H', 6.96, 6.96), ('m', [], '2H', 6.85, 6.8), ('d', ['8.9Hz'], '1H', 6.63, 6.63), ('d', ['16.1Hz'], '1H', 5.37, 5.37), ('d', ['16.1Hz'], '1H', 5.13, 5.13), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.72, 3.72), ('d', ['12.9Hz'], '1H'... | 24 | 14 | 24 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc3C2=O)cc1OC | 29 | 29 | [0.12448301 0.7257813 0.37711399 0.81328128] | [0.12182905 0.82968756 0.87555151 0.89843758] | 13C NMR | 125 MHz | CDCl3 | 194.88, 172.81, 149.10, 148.95, 141.09, 135.78, 135.56, 129.17, 129.10, 127.78, 127.65, 126.62, 125.46, 121.48, 117.49, 115.72, 111.24, 58.36, 56.02, 55.91, 46.59, 44.22, 25.70 | null | [(194.88, None, None), (172.81, None, None), (149.1, None, None), (148.95, None, None), (141.09, None, None), (135.78, None, None), (135.56, None, None), (129.17, None, None), (129.1, None, None), (127.78, None, None), (127.65, None, None), (126.62, None, None), (125.46, None, None), (121.48, None, None), (117.49, None... | 26 | 24 | 23 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)N(Cc3ccccc3)c3ccc(Br)cc3C2=O)cc1OC | 30 | 30 | [0.12460938 0.20703127 0.37736676 0.29453127] | [0.12182905 0.31093752 0.87403501 0.47304689] | 1H NMR | 500 MHz | CDCl3 | 7.92 (d, J = 2.4 Hz, 1H), 7.52 (dd, J = 8.9, 2.4 Hz, 1H), 7.36-7.30 (m, 4H), 7.29-7.26 (m, 1H), 6.91 (d, J = 8.9 Hz, 1H), 6.83-6.80 (m, 2H), 6.63 (d, J = 8.8 Hz, 1H), 5.36 (d, J = 16.1 Hz, 1H), 5.13 (d, J = 16.1 Hz, 1H), 3.84 (s, 3H), 3.73 (s, 3H), 3.68 (d, J = 12.8 Hz, 1H), 3.59 (d, J = 12.8 Hz, 1H), 1.59 (s, 3H) | null | [('d', ['2.4Hz'], '1H', 7.92, 7.92), ('dd', ['8.9Hz', '2.4Hz'], '1H', 7.52, 7.52), ('m', [], '4H', 7.36, 7.3), ('m', [], '1H', 7.29, 7.26), ('d', ['8.9Hz'], '1H', 6.91, 6.91), ('m', [], '2H', 6.83, 6.8), ('d', ['8.8Hz'], '1H', 6.63, 6.63), ('d', ['16.1Hz'], '1H', 5.36, 5.36), ('d', ['16.1Hz'], '1H', 5.13, 5.13), ('s', ... | 24 | 14 | 24 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)N(Cc3ccccc3)c3ccc(Br)cc3C2=O)cc1OC | 30 | 30 | [0.12460938 0.20703127 0.37736676 0.29453127] | [0.12182905 0.31093752 0.87403501 0.47304689] | 13C NMR | 125 MHz | CDCl3 | 194.75, 172.79, 149.08, 148.92, 141.52, 138.62, 135.51, 130.66, 129.15, 127.76, 126.59, 125.44, 121.74, 117.76, 116.33, 115.67, 111.18, 58.38, 56.02, 55.90, 46.53, 44.21, 25.68 | null | [(194.75, None, None), (172.79, None, None), (149.08, None, None), (148.92, None, None), (141.52, None, None), (138.62, None, None), (135.51, None, None), (130.66, None, None), (129.15, None, None), (127.76, None, None), (126.59, None, None), (125.44, None, None), (121.74, None, None), (117.76, None, None), (116.33, No... | 26 | 24 | 23 |
10.1021_acscatal.8b01412 | C=CCN1C(=O)[C@](CSc2ccc(OC)c(OC)c2)(C)C(=O)c2cccc(C)c21 | 30 | 30 | [0.12435663 0.50234377 0.3462776 0.6117188 ] | [0.12182905 0.62656252 0.87454054 0.76953133] | 1H NMR | 500 MHz | CDCl3 | 7.56 (d, J = 7.5 Hz, 1H), 7.37 (d, J = 7.4 Hz, 1H), 7.05 (t, J = 7.5 Hz, 1H), 6.95 (dd, J = 8.3, 1.9 Hz, 1H), 6.91 (d, J = 1.8 Hz, 1H), 6.72 (d, J = 8.3 Hz, 1H), 5.87-5.77 (m, 1H), 5.16 (s, 1H), 5.13 (d, J = 7.5 Hz, 1H), 4.59-4.48 (m, 2H), 3.86 (s, 3H), 3.83 (s, 3H), 3.39 (s, 2H), 2.44 (s, 3H), 1.50 (s, 3H) | null | [('d', ['7.5Hz'], '1H', 7.56, 7.56), ('d', ['7.4Hz'], '1H', 7.37, 7.37), ('t', ['7.5Hz'], '1H', 7.05, 7.05), ('dd', ['8.3Hz', '1.9Hz'], '1H', 6.95, 6.95), ('d', ['1.8Hz'], '1H', 6.91, 6.91), ('d', ['8.3Hz'], '1H', 6.72, 6.72), ('m', [], '1H', 5.87, 5.77), ('s', [], '1H', 5.16, 5.16), ('d', ['7.5Hz'], '1H', 5.13, 5.13),... | 25 | 14 | 25 |
10.1021_acscatal.8b01412 | C=CCN1C(=O)[C@](CSc2ccc(OC)c(OC)c2)(C)C(=O)c2cccc(C)c21 | 30 | 30 | [0.12435663 0.50234377 0.3462776 0.6117188 ] | [0.12182905 0.62656252 0.87454054 0.76953133] | 13C NMR | 125 MHz | CDCl3 | 196.63, 173.30, 148.94, 148.88, 142.86, 139.39, 133.70, 127.19, 127.04, 125.91, 125.43, 124.42, 124.35, 116.81, 115.80, 111.44, 59.24, 56.06, 56.00, 49.83, 43.84, 22.14, 20.90 | null | [(196.63, None, None), (173.3, None, None), (148.94, None, None), (148.88, None, None), (142.86, None, None), (139.39, None, None), (133.7, None, None), (127.19, None, None), (127.04, None, None), (125.91, None, None), (125.43, None, None), (124.42, None, None), (124.35, None, None), (116.81, None, None), (115.8, None,... | 23 | 23 | 23 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)N(Cc3ccccc3)c3cc4ccccc4cc3C2=O)cc1OC | 31 | 31 | [0.12486213 0.54062502 0.3841912 0.62890629] | [0.12182905 0.64453129 0.87403501 0.80703127] | 1H NMR | 500 MHz | CDCl3 | 8.38 (s, 1H), 7.85 (d, J = 8.2 Hz, 1H), 7.63 (d, J = 8.3 Hz, 1H), 7.54-7.48 (m, 1H), 7.44-7.38 (m, 3H), 7.36-7.31 (m, 3H), 7.28-7.23 (m, 1H), 6.84-6.79 (m, 2H), 6.48 (d, J = 8.2 Hz, 1H), 5.45 (d, J = 16.3 Hz, 1H), 5.31 (d, J = 16.2 Hz, 1H), 3.74 (d, J = 12.9 Hz, 1H), 3.71 (s, 3H), 3.65 (s, 3H), 3.62 (d, J = 12.9 Hz, 1H... | null | [('s', [], '1H', 8.38, 8.38), ('d', ['8.2Hz'], '1H', 7.85, 7.85), ('d', ['8.3Hz'], '1H', 7.63, 7.63), ('m', [], '1H', 7.54, 7.48), ('m', [], '3H', 7.44, 7.38), ('m', [], '3H', 7.36, 7.31), ('m', [], '1H', 7.28, 7.23), ('m', [], '2H', 6.84, 6.79), ('d', ['8.2Hz'], '1H', 6.48, 6.48), ('d', ['16.3Hz'], '1H', 5.45, 5.45), ... | 27 | 17 | 27 |
10.1021_acscatal.8b01412 | COc1ccc(SC[C@@]2(C)C(=O)N(Cc3ccccc3)c3cc4ccccc4cc3C2=O)cc1OC | 31 | 31 | [0.12486213 0.54062502 0.3841912 0.62890629] | [0.12182905 0.64453129 0.87403501 0.80703127] | 13C NMR | 125 MHz | CDCl3 | 195.92, 172.20, 148.81, 148.78, 137.77, 137.21, 136.16, 130.46, 129.96, 129.92, 129.06, 128.99, 127.53, 126.73, 125.91, 125.71, 125.40, 120.39, 115.72, 112.35, 111.06, 58.11, 55.85, 55.77, 46.89, 44.19, 25.24 | null | [(195.92, None, None), (172.2, None, None), (148.81, None, None), (148.78, None, None), (137.77, None, None), (137.21, None, None), (136.16, None, None), (130.46, None, None), (129.96, None, None), (129.92, None, None), (129.06, None, None), (128.99, None, None), (127.53, None, None), (126.73, None, None), (125.91, Non... | 30 | 28 | 27 |
10.1021_acscatal.8b01412 | CC[C@]1(CSc2ccc(OC)c(OC)c2)C(=O)c2ccccc2N(Cc2ccccc2)C1=O | 32 | 32 | [0.12435663 0.0972168 0.34653034 0.18359377] | [0.12182905 0.20039063 0.87352947 0.36210941] | 1H NMR | 500 MHz | CDCl3 | 7.89 (dd, J = 7.8, 1.5 Hz, 1H), 7.47-7.43 (m, 1H), 7.39-7.36 (m, 2H), 7.33 (t, J = 7.6 Hz, 2H), 7.28-7.24 (m, 1H), 7.08 (t, J = 7.5 Hz, 1H), 7.03 (d, J = 8.2 Hz, 1H), 6.86 (dd, J = 8.3, 2.0 Hz, 1H), 6.77 (d, J = 2.0 Hz, 1H), 6.64 (d, J = 8.3 Hz, 1H), 5.36 (d, J = 16.0 Hz, 1H), 5.20 (d, J = 16.0 Hz, 1H), 3.83 (s, 3H), 3... | null | [('dd', ['7.8Hz', '1.5Hz'], '1H', 7.89, 7.89), ('m', [], '1H', 7.47, 7.43), ('m', [], '2H', 7.39, 7.36), ('t', ['7.6Hz'], '2H', 7.33, 7.33), ('m', [], '1H', 7.28, 7.24), ('t', ['7.5Hz'], '1H', 7.08, 7.08), ('d', ['8.2Hz'], '1H', 7.03, 7.03), ('dd', ['8.3Hz', '2.0Hz'], '1H', 6.86, 6.86), ('d', ['2.0Hz'], '1H', 6.77, 6.7... | 27 | 16 | 27 |
10.1021_acscatal.8b01412 | CC[C@]1(CSc2ccc(OC)c(OC)c2)C(=O)c2ccccc2N(Cc2ccccc2)C1=O | 32 | 32 | [0.12435663 0.0972168 0.34653034 0.18359377] | [0.12182905 0.20039063 0.87352947 0.36210941] | 13C NMR | 125 MHz | CDCl3 | 196.28, 172.80, 148.79, 142.77, 136.26, 136.03, 129.00, 127.78, 127.52, 126.72, 125.33, 124.00, 123.14, 121.46, 115.90, 115.62, 114.19, 111.30, 63.15, 55.99, 55.79, 46.45, 44.08, 34.86, 9.38 | null | [(196.28, None, None), (172.8, None, None), (148.79, None, None), (142.77, None, None), (136.26, None, None), (136.03, None, None), (129.0, None, None), (127.78, None, None), (127.52, None, None), (126.72, None, None), (125.33, None, None), (124.0, None, None), (123.14, None, None), (121.46, None, None), (115.9, None, ... | 27 | 25 | 25 |
10.1021_acscatal.8b01412 | c1ccc(CN2c3c(cccc3)C(=O)C(CSc3ccc(OC)c(OC)c3)(c3ccccc3)C2=O)cc1 | 33 | 33 | [0.12435663 0.17089846 0.34577209 0.2576172 ] | [0.12284008 0.27343752 0.87352947 0.38046877] | 1H NMR | 500 MHz | CDCl3 | 8.00 (d, J = 7.7 Hz, 1H), 7.44-7.39 (m, 1H), 7.33-7.21 (m, 10H), 7.11-7.06 (m, 3H), 7.00 (d, J = 8.4 Hz, 1H), 6.75 (d, J = 8.0 Hz, 1H), 5.39 (s, 2H), 4.02 (d, J = 12.3 Hz, 1H), 3.92 (d, J = 12.3 Hz, 1H), 3.84 (s, 3H), 3.78 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 8.0, 8.0), ('m', [], '1H', 7.44, 7.39), ('m', [], '10H', 7.33, 7.21), ('m', [], '3H', 7.11, 7.06), ('d', ['8.4Hz'], '1H', 7.0, 7.0), ('d', ['8.0Hz'], '1H', 6.75, 6.75), ('s', [], '2H', 5.39, 5.39), ('d', ['12.3Hz'], '1H', 4.02, 4.02), ('d', ['12.3Hz'], '1H', 3.92, 3.92), ('s', [], '3H', 3.84, 3.... | 27 | 17 | 27 |
10.1021_acscatal.8b01412 | c1ccc(CN2c3c(cccc3)C(=O)C(CSc3ccc(OC)c(OC)c3)(c3ccccc3)C2=O)cc1 | 33 | 33 | [0.12435663 0.17089846 0.34577209 0.2576172 ] | [0.12284008 0.27343752 0.87352947 0.38046877] | 13C NMR | 125 MHz | CDCl3 | 193.70, 170.73, 148.84, 142.18, 137.00, 136.14, 135.82, 129.20, 128.94, 128.57, 128.43, 127.57, 127.51, 126.83, 126.59, 125.47, 123.44, 121.62, 115.95, 111.34, 68.44, 55.96, 55.91, 46.56, 43.20 | null | [(193.7, None, None), (170.73, None, None), (148.84, None, None), (142.18, None, None), (137.0, None, None), (136.14, None, None), (135.82, None, None), (129.2, None, None), (128.94, None, None), (128.57, None, None), (128.43, None, None), (127.57, None, None), (127.51, None, None), (126.83, None, None), (126.59, None,... | 31 | 27 | 25 |
10.1021_acscatal.8b01412 | c1ccc(COC[C@@]2(CSc3ccc(OC)c(OC)c3)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)cc1 | 33 | 33 | [0.12460938 0.41171877 0.3462776 0.4992188 ] | [0.12233456 0.51562504 0.87352947 0.69375002] | 1H NMR | 500 MHz | CDCl3 | 7.92 (dd, J = 7.6, 1.1 Hz, 1H), 7.39 (t, J = 7.8 Hz, 1H), 7.29 (d, J = 7.2 Hz, 2H), 7.21-7.17 (m, 3H), 7.16-7.09 (m, 3H), 7.07-6.98 (m, 3H), 6.91 (d, J = 8.4 Hz, 1H), 6.81 (dd, J = 8.3, 2.0 Hz, 1H), 6.71 (d, J = 1.8 Hz, 1H), 6.59 (d, J = 8.3 Hz, 1H), 5.50-5.41 (m, 1H), 5.04-4.79 (m, 1H), 4.38 (s, 2H), 4.01 (d, J = 7.4 ... | null | [('dd', ['7.6Hz', '1.1Hz'], '1H', 7.92, 7.92), ('t', ['7.8Hz'], '1H', 7.39, 7.39), ('d', ['7.2Hz'], '2H', 7.29, 7.29), ('m', [], '3H', 7.21, 7.17), ('m', [], '3H', 7.16, 7.09), ('m', [], '3H', 7.07, 6.98), ('d', ['8.4Hz'], '1H', 6.91, 6.91), ('dd', ['8.3Hz', '2.0Hz'], '1H', 6.81, 6.81), ('d', ['1.8Hz'], '1H', 6.71, 6.7... | 31 | 19 | 31 |
10.1021_acscatal.8b01412 | c1ccc(COC[C@@]2(CSc3ccc(OC)c(OC)c3)C(=O)c3ccccc3N(Cc3ccccc3)C2=O)cc1 | 33 | 33 | [0.12460938 0.41171877 0.3462776 0.4992188 ] | [0.12233456 0.51562504 0.87352947 0.69375002] | 13C NMR | 125 MHz | CDCl3 | 195.40, 171.78, 148.89, 148.63, 142.76, 137.29, 136.11, 135.65, 128.75, 128.27, 127.56, 127.52, 127.22, 127.15, 126.35, 125.66, 124.65, 122.82, 121.67, 115.91, 115.77, 111.20, 78.21, 73.45, 62.41, 55.90, 55.71, 46.16, 40.57 | null | [(195.4, None, None), (171.78, None, None), (148.89, None, None), (148.63, None, None), (142.76, None, None), (137.29, None, None), (136.11, None, None), (135.65, None, None), (128.75, None, None), (128.27, None, None), (127.56, None, None), (127.52, None, None), (127.22, None, None), (127.15, None, None), (126.35, Non... | 33 | 29 | 29 |
10.1021_acscatal.8b01412 | c1ccc(CN2c3c(cccc3)C(=O)[C@@](CS(c3ccc(OC)c(OC)c3)(=O)=O)(C)C2=O)cc1 | 34 | 34 | [0.12435663 0.48515628 0.3462776 0.57265627] | [0.12132354 0.58828127 0.87352947 0.73203131] | 1H NMR | 500 MHz | CDCl3 | 8.13 (dd, J = 7.7, 1.3 Hz, 1H), 7.53-7.47 (m, 2H), 7.39-7.31 (m, 4H), 7.30 (d, J = 1.9 Hz, 1H), 7.25-7.23 (m, 1H), 7.17 (t, J = 7.5 Hz, 1H), 7.08 (d, J = 8.4 Hz, 1H), 6.93 (d, J = 8.5 Hz, 1H), 5.50 (d, J = 16.0 Hz, 1H), 5.30 (d, J = 16.0 Hz, 1H), 4.32 (s, 2H), 3.94 (s, 3H), 3.80 (s, 3H), 1.51 (s, 3H) | null | [('dd', ['7.7Hz', '1.3Hz'], '1H', 8.13, 8.13), ('m', [], '2H', 7.53, 7.47), ('m', [], '4H', 7.39, 7.31), ('d', ['1.9Hz'], '1H', 7.3, 7.3), ('m', [], '1H', 7.25, 7.23), ('t', ['7.5Hz'], '1H', 7.17, 7.17), ('d', ['8.4Hz'], '1H', 7.08, 7.08), ('d', ['8.5Hz'], '1H', 6.93, 6.93), ('d', ['16.0Hz'], '1H', 5.5, 5.5), ('d', ['1... | 25 | 15 | 25 |
10.1021_acscatal.8b01412 | c1ccc(CN2c3c(cccc3)C(=O)[C@@](CS(c3ccc(OC)c(OC)c3)(=O)=O)(C)C2=O)cc1 | 34 | 34 | [0.12435663 0.48515628 0.3462776 0.57265627] | [0.12132354 0.58828127 0.87352947 0.73203131] | 13C NMR | 125 MHz | CDCl3 | 194.22, 172.49, 153.28, 149.07, 142.32, 136.41, 135.89, 133.51, 129.09, 128.90, 127.48, 126.37, 123.46, 121.96, 119.50, 116.19, 110.49, 110.42, 62.76, 56.29, 56.15, 55.92, 46.41, 25.96 | null | [(194.22, None, None), (172.49, None, None), (153.28, None, None), (149.07, None, None), (142.32, None, None), (136.41, None, None), (135.89, None, None), (133.51, None, None), (129.09, None, None), (128.9, None, None), (127.48, None, None), (126.37, None, None), (123.46, None, None), (121.96, None, None), (119.5, None... | 26 | 24 | 24 |
10.1021_jacs.2c12374 | [Si](C)(C)(C)C#Cc1ccc(O)cc1 | 3 | 3 | [0.61196999 0.15410157 0.7876076 0.18476563] | [0.1474693 0.23242189 0.84836274 0.41484378] | 1H NMR | 600 MHz | CDCl3 | 7.39 (d, J = 8.8 Hz, 2H), 6.78 (d, J = 8.8 Hz, 2H), 5.24 (br, 1H), 0.26 (s, 9H) | null | [('d', ['8.8Hz'], '2H', 7.39, 7.39), ('d', ['8.8Hz'], '2H', 6.78, 6.78), ('br', [], '1H', 5.24, 5.24), ('s', [], '9H', 0.26, 0.26)] | 14 | 4 | 14 |
10.1002_chem.201303533 | C(C1=CC(c2ccc(N(C(C)C)C(C)C)cc2)=C(C#N)C12OC(=O)C(Cl)=C2Cl)#N | 9 | 9 | [0.39524031 0.20214846 0.59700635 0.30214845] | [0.14925159 0.35468751 0.84299506 0.86171876] | 13C NMR | 100 MHz | CDCl3 | 20.80, 20.81, 48.06, 95.20, 96.10, 110.96, 114.48, 114.82, 115.57, 118.72, 124.14, 130.22, 146.26, 148.34, 152.17, 154.52, 162.45 | null | [(20.8, None, None), (20.81, None, None), (48.06, None, None), (95.2, None, None), (96.1, None, None), (110.96, None, None), (114.48, None, None), (114.82, None, None), (115.57, None, None), (118.72, None, None), (124.14, None, None), (130.22, None, None), (146.26, None, None), (148.34, None, None), (152.17, None, None... | 22 | 16 | 17 |
10.1002_chem.201303533 | [C-]#[N+]C1=CC(c2ccc(N(CCCCCCCCCCCC)CCCCCCCCCCCC)cc2)=C([N+]#[C-])C12OC(=O)C(Cl)=C2Cl | 11 | 11 | [0.38529019 0.19355469 0.60529811 0.29003908] | [0.1486988 0.33437501 0.84410062 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 14.27, 22.84, 27.18, 27.44, 29.49, 29.59, 29.72, 29.74, 29.77, 29.78, 32.07, 51.41, 95.35, 95.94, 111.10, 112.03, 114.67, 115.46, 118.87, 124.28, 130.96, 146.38, 148.45, 152.04, 154.61, 162.57 | null | [(14.27, None, None), (22.84, None, None), (27.18, None, None), (27.44, None, None), (29.49, None, None), (29.59, None, None), (29.72, None, None), (29.74, None, None), (29.77, None, None), (29.78, None, None), (32.07, None, None), (51.41, None, None), (95.35, None, None), (95.94, None, None), (111.1, None, None), (112... | 40 | 26 | 26 |
10.1002_chem.201303533 | [C-]#[N+]C1=CC(c2ccc(N3CCCC3)cc2)=C([N+]#[C-])C12OC(=O)C(Cl)=C2Cl | 12 | 12 | [0.39855701 0.20078125 0.59368963 0.29531251] | [0.14925159 0.34667972 0.84354781 0.85312506] | 13C NMR | 125 MHz | CDCl3 | 25.53, 48.01, 95.34, 96.11, 111.09, 112.55, 114.64, 115.79, 118.85, 124.29, 130.85, 146.38, 148.57, 151.27, 154.88, 162.57 | null | [(25.53, None, None), (48.01, None, None), (95.34, None, None), (96.11, None, None), (111.09, None, None), (112.55, None, None), (114.64, None, None), (115.79, None, None), (118.85, None, None), (124.29, None, None), (130.85, None, None), (146.38, None, None), (148.57, None, None), (151.27, None, None), (154.88, None, ... | 20 | 16 | 16 |
10.1002_chem.201303533 | CC1=C(C#N)C2(OC(=O)C(Cl)=C2Cl)C(C#N)=C1c1ccc(N(C)C)cc1 | 13 | 13 | [0.40297928 0.21835938 0.5881618 0.31054688] | [0.14925159 0.36171876 0.84354781 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 16.90, 40.16, 92.64, 105.34, 111.30, 111.89, 113.33, 115.06, 115.86, 124.26, 130.47, 146.37, 152.87, 160.61, 162.59, 163.07 | null | [(16.9, None, None), (40.16, None, None), (92.64, None, None), (105.34, None, None), (111.3, None, None), (111.89, None, None), (113.33, None, None), (115.06, None, None), (115.86, None, None), (124.26, None, None), (130.47, None, None), (146.37, None, None), (152.87, None, None), (160.61, None, None), (162.59, None, N... | 19 | 16 | 16 |
10.1002_chem.201303533 | CCCN(CCC)c1ccc(I)cc1 | 14 | 14 | [0.43172402 0.46796879 0.55996981 0.53671877] | [0.14980437 0.58828126 0.84299506 0.89921878] | 13C NMR | 100 MHz | CDCl3 | 11.53, 20.37, 52.92, 75.53, 114.17, 137.75, 147.80 | null | [(11.53, None, None), (20.37, None, None), (52.92, None, None), (75.53, None, None), (114.17, None, None), (137.75, None, None), (147.8, None, None)] | 12 | 7 | 7 |
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