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_d3ob00705g | C(=C/c1cccs1)\c1ccccc1 | 16 | 16 | [0.07842937 0.28046876 0.22424173 0.33632814] | [0.07677241 0.38164065 0.92182129 0.41914063] | 1H NMR | 400 MHz | CDCl3 | 7.45(d, J = 8.3Hz, 2H),7.36-7.32(m, 2H), 7.28-7.17(m, 3H), 7.07-7.05(m, 1H), 7.01-6.97(m, 1H), 6.92(d, J = 16.3 Hz, 1H) | null | [('d', ['8.3Hz'], '2H', 7.45, 7.45), ('m', [], '2H', 7.36, 7.32), ('m', [], '3H', 7.28, 7.17), ('m', [], '1H', 7.07, 7.05), ('m', [], '1H', 7.01, 6.97), ('d', ['16.3Hz'], '1H', 6.92, 6.92)] | 10 | 8 | 10 |
10.1039_d3ob00705g | C(=C/c1cccs1)\c1ccccc1 | 16 | 16 | [0.07842937 0.28046876 0.22424173 0.33632814] | [0.07677241 0.38164065 0.92182129 0.41914063] | 13C NMR | 100 MHz | CDCl3 | 143.0, 137.0, 128.8, 128.4, 127.7, 126.4, 126.2, 124.4, 121.9 | null | [(143.0, None, None), (137.0, None, None), (128.8, None, None), (128.4, None, None), (127.7, None, None), (126.4, None, None), (126.2, None, None), (124.4, None, None), (121.9, None, None)] | 12 | 10 | 9 |
10.1039_d3ob00705g | Fc1c(F)c(F)c(/C=C/c2ccccc2)c(F)c1F | 16 | 16 | [0.07863649 0.52578126 0.2532385 0.60703127] | [0.07677241 0.66640626 0.9162981 0.70234379] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.55(m, 2H), 7.51-7.36(m, 4H), 7.03(d, J = 16.2 Hz, 1H) | null | [('m', [], '2H', 7.6, 7.55), ('m', [], '4H', 7.51, 7.36), ('d', ['16.2Hz'], '1H', 7.03, 7.03)] | 7 | 5 | 7 |
10.1039_d3ob00705g | C(=C/c1c2ccccc2cc2ccccc12)\c1ccccc1 | 17 | 17 | [0.07842937 0.08808594 0.24799145 0.17500001] | [0.07677241 0.22460939 0.92292587 0.26171877] | 1H NMR | 400 MHz | CDCl3 | 8.44-8.32(m, 3H), 8.00-7.97(m, 2H), 7.88(d, J = 16.8 Hz, 1H), 7.65(d, J = 7.6 Hz, 2H), 7.46-7.39 (m, 6H), 7.37-7.33(m, 1H), 6.92(d, J = 16.8 Hz, 1H) | null | [('m', [], '3H', 8.44, 8.32), ('m', [], '2H', 8.0, 7.97), ('d', ['16.8Hz'], '1H', 7.88, 7.88), ('d', ['7.6Hz'], '2H', 7.65, 7.65), ('m', [], '6H', 7.46, 7.39), ('m', [], '1H', 7.37, 7.33), ('d', ['16.8Hz'], '1H', 6.92, 6.92)] | 16 | 10 | 16 |
10.1039_d3ob00705g | C(=C/c1c2ccccc2cc2ccccc12)\c1ccccc1 | 17 | 17 | [0.07842937 0.08808594 0.24799145 0.17500001] | [0.07677241 0.22460939 0.92292587 0.26171877] | 13C NMR | 100 MHz | CDCl3 | 137.4, 132.9, 131.6, 129.8, 129.0, 128.8, 128.1, 126.7, 126.6, 126.1, 125.6, 125.3, 125.0 | null | [(137.4, None, None), (132.9, None, None), (131.6, None, None), (129.8, None, None), (129.0, None, None), (128.8, None, None), (128.1, None, None), (126.7, None, None), (126.6, None, None), (126.1, None, None), (125.6, None, None), (125.3, None, None), (125.0, None, None)] | 22 | 14 | 13 |
10.1039_d3ob00705g | COc1ccc(/C=C/c2ccccc2)nc1 | 17 | 17 | [0.07842937 0.39316408 0.26925577 0.45859377] | [0.07677241 0.50078128 0.92237353 0.53828129] | 1H NMR | 400 MHz | CDCl3 | 8.12(d, J = 5.4 Hz, 1H), 7.52(d, J = 7.3 Hz, 2H), 7.38(d, J = 6.8 Hz, 2H), 7.34-7.21(m, 2H), 7.04-6.94 (m, 2H), 6.79(s, 1H), 3.96(s, 3H) | null | [('d', ['5.4Hz'], '1H', 8.12, 8.12), ('d', ['7.3Hz'], '2H', 7.52, 7.52), ('d', ['6.8Hz'], '2H', 7.38, 7.38), ('m', [], '2H', 7.34, 7.21), ('m', [], '2H', 7.04, 6.94), ('s', [], '1H', 6.79, 6.79), ('s', [], '3H', 3.96, 3.96)] | 13 | 9 | 13 |
10.1039_d3ob00705g | COc1ccc(/C=C/c2ccccc2)nc1 | 17 | 17 | [0.07842937 0.39316408 0.26925577 0.45859377] | [0.07677241 0.50078128 0.92237353 0.53828129] | 13C NMR | 100 MHz | CDCl3 | 165.0, 147.5, 147.0, 136.3, 133.0, 128.9, 128.7, 127.1, 126.1, 114.2, 108.2, 53.6 | null | [(165.0, None, None), (147.5, None, None), (147.0, None, None), (136.3, None, None), (133.0, None, None), (128.9, None, None), (128.7, None, None), (127.1, None, None), (126.1, None, None), (114.2, None, None), (108.2, None, None), (53.6, None, None)] | 14 | 12 | 12 |
10.1039_d3ob00705g | C(=C/c1ccc2c3ccccc3n(-c3ccccc3)c2c1)\c1ccccc1 | 17 | 17 | [0.07822225 0.64375004 0.299081 0.73828132] | [0.07732473 0.78515632 0.92126895 0.82265626] | 1H NMR | 400 MHz | CDCl3 | 8.20(s, 1H), 8.11(d, J = 7.6 Hz , 1H), 7.53-7.43(m, 7H), 7.38-7.23(m, 8H), 7.19(t, J = 7.6 Hz, 1H), 7.10(d, J = 16.4Hz, 1H) | null | [('s', [], '1H', 8.2, 8.2), ('d', ['7.6Hz'], '1H', 8.11, 8.11), ('m', [], '7H', 7.53, 7.43), ('m', [], '8H', 7.38, 7.23), ('t', ['7.6Hz'], '1H', 7.19, 7.19), ('d', ['16.4Hz'], '1H', 7.1, 7.1)] | 19 | 15 | 19 |
10.1039_d3ob00705g | C(=C/c1ccc2c3ccccc3n(-c3ccccc3)c2c1)\c1ccccc1 | 17 | 17 | [0.07822225 0.64375004 0.299081 0.73828132] | [0.07732473 0.78515632 0.92126895 0.82265626] | 13C NMR | 100 MHz | CDCl3 | 141.5, 140.8, 138.1, 137.7, 130.1, 129.9, 129.7, 128.9, 127.7, 127.3, 127.2, 126.6, 126.5, 126.4, 125.0, 124.0, 123.6, 120.6, 120.4, 118.8, 110.2 | null | [(141.5, None, None), (140.8, None, None), (138.1, None, None), (137.7, None, None), (130.1, None, None), (129.9, None, None), (129.7, None, None), (128.9, None, None), (127.7, None, None), (127.3, None, None), (127.2, None, None), (126.6, None, None), (126.5, None, None), (126.4, None, None), (125.0, None, None), (124... | 26 | 22 | 21 |
10.1039_d3ob00705g | COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1 | 18 | 18 | [0.08319313 0.12578126 0.31509827 0.21757814] | [0.07732473 0.27246096 0.92126895 0.30878907] | 1H NMR | 400 MHz | CDCl3 | 7.44(d, J = 8.6 Hz, 2H), 7.04(d, J = 16.2 Hz , 1H), 6.92-6.88(m, 3H), 6.65(d, J = 1.8 Hz, 2H), 6.37(t, J = 2.5 Hz, 1H), 3.82(s, 9H) | null | [('d', ['8.6Hz'], '2H', 7.44, 7.44), ('d', ['16.2Hz'], '1H', 7.04, 7.04), ('m', [], '3H', 6.92, 6.88), ('d', ['1.8Hz'], '2H', 6.65, 6.65), ('t', ['2.5Hz'], '1H', 6.37, 6.37), ('s', [], '9H', 3.82, 3.82)] | 18 | 8 | 18 |
10.1039_d3ob00705g | COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1 | 18 | 18 | [0.08319313 0.12578126 0.31509827 0.21757814] | [0.07732473 0.27246096 0.92126895 0.30878907] | 13C NMR | 100 MHz | not_known | 161.0, 159.4, 139.8, 130.0, 128.8, 127.9, 126.6, 114.2, 104.4, 99.7, 55.4 | null | [(161.0, None, None), (159.4, None, None), (139.8, None, None), (130.0, None, None), (128.8, None, None), (127.9, None, None), (126.6, None, None), (114.2, None, None), (104.4, None, None), (99.7, None, None), (55.4, None, None)] | 17 | 12 | 11 |
10.1039_d3ob00705g | COc1ccc2c(c1)c(CC(=O)Oc1ccc(/C=C/c3ccccc3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 | 19 | 19 | [0.07925785 0.08823243 0.40761179 0.22421875] | [0.07732473 0.28535157 0.92126895 0.32363283] | 1H NMR | 400 MHz | CDCl3 | 7.69(d, J = 8.1Hz, 2H), 7.51-7.47(m, 4H), 7.41(d, J = 8.1Hz, 2H), 7.37-7.33(m, 2H), 7.08-7.03(m, 4H), 6.98(s, 1H), 6.91(d, J = 8.7Hz, 1H), 6.84-6.81(m, 2H), 3.92(s, 2H), 3.85(s, 3H), 2.46(s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.69, 7.69), ('m', [], '4H', 7.51, 7.47), ('d', ['8.1Hz'], '2H', 7.41, 7.41), ('m', [], '2H', 7.37, 7.33), ('m', [], '4H', 7.08, 7.03), ('s', [], '1H', 6.98, 6.98), ('d', ['8.7Hz'], '1H', 6.91, 6.91), ('m', [], '2H', 6.84, 6.81), ('s', [], '2H', 3.92, 3.92), ('s', [], '3H', 3.85, 3.85), ('s', []... | 26 | 15 | 26 |
10.1039_d3ob00705g | COc1ccc2c(c1)c(CC(=O)Oc1ccc(/C=C/c3ccccc3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 | 19 | 19 | [0.07925785 0.08823243 0.40761179 0.22421875] | [0.07732473 0.28535157 0.92126895 0.32363283] | 13C NMR | 100 MHz | CDCl3 | 169.4, 167.4, 156.2, 139.4, 131.3, 129.2, 129.1, 128.8, 128.7, 128.2, 128.0, 127.8, 127.6, 127.5, 127.3, 126.7, 126.6, 126.3, 121.7, 115.7, 115.1, 111.9, 101.3, 55.8, 30.2, 13.5 | null | [(169.4, None, None), (167.4, None, None), (156.2, None, None), (139.4, None, None), (131.3, None, None), (129.2, None, None), (129.1, None, None), (128.8, None, None), (128.7, None, None), (128.2, None, None), (128.0, None, None), (127.8, None, None), (127.6, None, None), (127.5, None, None), (127.3, None, None), (126... | 33 | 27 | 26 |
10.1039_d3ob00705g | Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC/C=C/c2ccccc2)c1 | 19 | 19 | [0.07787705 0.49101565 0.43743707 0.5417969 ] | [0.07732473 0.5808594 0.62301638 0.59414064] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.30(m, 2H), 7.29-7.26(m, 2H), 7.22-7.17(m, 1H), 6.90(d, J = 7.5Hz, 1H), 6.65 (d, J = 7.5 Hz, 1H), 6.54(s,1H), 6.46(d, J = 15.9Hz, 1H), 6.15(dt, J = 15.9Hz, 7.0Hz, 1H), 4.20 (t, J = 6.7 Hz, 2H), 3.85-3.80 (m, 2H), 2.54(q, J = 6.7Hz, 2H), 2.30(s, 3H), 2.15(s, 3H), 1.73-1.69(m, 4H), 1.21(s, 6H) | null | [('m', [], '2H', 7.34, 7.3), ('m', [], '2H', 7.29, 7.26), ('m', [], '1H', 7.22, 7.17), ('d', ['7.5Hz'], '1H', 6.9, 6.9), ('d', ['7.5Hz'], '1H', 6.65, 6.65), ('s', [], '1H', 6.54, 6.54), ('d', ['15.9Hz'], '1H', 6.46, 6.46), ('dt', ['15.9Hz', '7.0Hz'], '1H', 6.15, 6.15), ('t', ['6.7Hz'], '2H', 4.2, 4.2), ('m', [], '2H', ... | 32 | 16 | 32 |
10.1039_d3ob00705g | Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC/C=C/c2ccccc2)c1 | 19 | 19 | [0.07787705 0.49101565 0.43743707 0.5417969 ] | [0.07732473 0.5808594 0.62301638 0.59414064] | 13C NMR | 100 MHz | CDCl3 | 177.8, 157.0, 137.3, 136.5, 132.4, 130.3, 128.9, 127.3, 126.1, 125.8, 123.9, 126.7, 111.9, 67.9, 63.5, 42.2, 37.2, 32.6, 25.3, 21.5, 15.8 | null | [(177.8, None, None), (157.0, None, None), (137.3, None, None), (136.5, None, None), (132.4, None, None), (130.3, None, None), (128.9, None, None), (127.3, None, None), (126.1, None, None), (125.8, None, None), (123.9, None, None), (126.7, None, None), (111.9, None, None), (67.9, None, None), (63.5, None, None), (42.2,... | 25 | 22 | 21 |
10.1039_d3ob00705g | CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)Oc1ccc(/C=C/c2ccccc2)cc1 | 20 | 20 | [0.07898169 0.08828126 0.49266902 0.1966797 ] | [0.07677241 0.23867189 0.92071661 0.27617189] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.83(m, 2H), 7.79-7.76(m, 2H), 7.66-7.49(m, 6H), 7.42-7.39(m, 2H), 7.33-7.30(m, 1H), 7.12-7.10(m, 2H), 7.06-7.02(m, 4H), 1.88(s, 6H) | null | [('m', [], '2H', 7.86, 7.83), ('m', [], '2H', 7.79, 7.76), ('m', [], '6H', 7.66, 7.49), ('m', [], '2H', 7.42, 7.39), ('m', [], '1H', 7.33, 7.3), ('m', [], '2H', 7.12, 7.1), ('m', [], '4H', 7.06, 7.02), ('s', [], '6H', 1.88, 1.88)] | 25 | 12 | 25 |
10.1039_d3ob00705g | CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)Oc1ccc(/C=C/c2ccccc2)cc1 | 20 | 20 | [0.07898169 0.08828126 0.49266902 0.1966797 ] | [0.07677241 0.23867189 0.92071661 0.27617189] | 13C NMR | 100 MHz | CDCl3 | 194.3, 172.5, 159.6, 149.8, 138.6, 137.1, 136.4, 135.7, 132.2, 131.3, 130.8, 129.4, 128.8, 128.7, 127.9, 127.6, 127.5, 126.6, 121.5, 117.4, 79.5, 25.5 | null | [(194.3, None, None), (172.5, None, None), (159.6, None, None), (149.8, None, None), (138.6, None, None), (137.1, None, None), (136.4, None, None), (135.7, None, None), (132.2, None, None), (131.3, None, None), (130.8, None, None), (129.4, None, None), (128.8, None, None), (128.7, None, None), (127.9, None, None), (127... | 31 | 22 | 22 |
10.1039_d3ob00705g | C(=C(c1ccccc1)c1ccccc1)c1ccccc1 | 20 | 20 | [0.07829129 0.42031251 0.22741756 0.50625001] | [0.07677241 0.56484376 0.92182129 0.60078129] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.26(m, 8H), 7.22-7.19(m, 2H), 7.15-7.09(m, 3H), 7.04-7.02(m, 2H), 6.96(s 1H) | null | [('m', [], '8H', 7.33, 7.26), ('m', [], '2H', 7.22, 7.19), ('m', [], '3H', 7.15, 7.09), ('m', [], '2H', 7.04, 7.02), ('s', [], '1H', 6.96, 6.96)] | 16 | 7 | 16 |
10.1039_d3ob00705g | C(=C(c1ccccc1)c1ccccc1)c1ccccc1 | 20 | 20 | [0.07829129 0.42031251 0.22741756 0.50625001] | [0.07677241 0.56484376 0.92182129 0.60078129] | 13C NMR | 100 MHz | CDCl3 | 143.5, 142.7, 140.4, 137.5, 130.5, 129.6, 128.7, 128.3, 128.2, 128.0, 127.7, 127.6, 127.5, 126.8 | null | [(143.5, None, None), (142.7, None, None), (140.4, None, None), (137.5, None, None), (130.5, None, None), (129.6, None, None), (128.7, None, None), (128.3, None, None), (128.2, None, None), (128.0, None, None), (127.7, None, None), (127.6, None, None), (127.5, None, None), (126.8, None, None)] | 20 | 10 | 14 |
10.1039_d3ob00705g | C/C(=C\c1ccccc1)c1ccccc1 | 20 | 20 | [0.07808417 0.75546881 0.22727947 0.81640632] | [0.07677241 0.88125001 0.92237353 0.91875003] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.57(m, 2H),7.45-7.40(m, 6H), 7.35-7.28(m, 2H), 6.89(s, 1H), 2.34(s, 3H) | null | [('m', [], '2H', 7.59, 7.57), ('m', [], '6H', 7.45, 7.4), ('m', [], '2H', 7.35, 7.28), ('s', [], '1H', 6.89, 6.89), ('s', [], '3H', 2.34, 2.34)] | 14 | 8 | 14 |
10.1039_d3ob00705g | C/C(=C\c1ccccc1)c1ccccc1 | 20 | 20 | [0.07808417 0.75546881 0.22727947 0.81640632] | [0.07677241 0.88125001 0.92237353 0.91875003] | 13C NMR | 100 MHz | CDCl3 | 144.02, 138.41, 137.48, 129.21, 128.39, 128.24, 127.76, 127.25, 126.53, 126.07, 17.55 | null | [(144.02, None, None), (138.41, None, None), (137.48, None, None), (129.21, None, None), (128.39, None, None), (128.24, None, None), (127.76, None, None), (127.25, None, None), (126.53, None, None), (126.07, None, None), (17.55, None, None)] | 15 | 11 | 11 |
10.1039_d3ob00705g | CCCC/C(=C\c1ccc(C(C)=O)cc1)c1ccccc1 | 21 | 21 | [0.07953401 0.18388673 0.27643591 0.27070313] | [0.07732473 0.31914065 0.92237353 0.35585939] | 1H NMR | 400 MHz | CDCl3 | 7.88(d, J = 8.4Hz, 2H), 7.26-7.24(m, 2H), 7.10-7.05(m, 3H), 6.91-6.89(m, 2H), 6.51(s 1H), 2.60(s, 3H), 2.51(t, J = 6.3Hz, 2H), 1.38-1.34(m, 4H), 0.89(t, J = 7.0Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.88, 7.88), ('m', [], '2H', 7.26, 7.24), ('m', [], '3H', 7.1, 7.05), ('m', [], '2H', 6.91, 6.89), ('s', [], '1H', 6.51, 6.51), ('s', [], '3H', 2.6, 2.6), ('t', ['6.3Hz'], '2H', 2.51, 2.51), ('m', [], '4H', 1.38, 1.34), ('t', ['7.0Hz'], '3H', 0.89, 0.89)] | 22 | 11 | 22 |
10.1039_d3ob00705g | CCCC/C(=C\c1ccc(C(C)=O)cc1)c1ccccc1 | 21 | 21 | [0.07953401 0.18388673 0.27643591 0.27070313] | [0.07732473 0.31914065 0.92237353 0.35585939] | 13C NMR | 100 MHz | CDCl3 | 198.0, 146.9, 142.4, 137.1, 135.6, 129.1, 129.0, 128.7, 128.0, 127.3, 126.5, 40.0, 30.2, 26.7, 22.3, 14.0 | null | [(198.0, None, None), (146.9, None, None), (142.4, None, None), (137.1, None, None), (135.6, None, None), (129.1, None, None), (129.0, None, None), (128.7, None, None), (128.0, None, None), (127.3, None, None), (126.5, None, None), (40.0, None, None), (30.2, None, None), (26.7, None, None), (22.3, None, None), (14.0, N... | 20 | 16 | 16 |
10.1021_jacs.5b03284 | CC(C)(NC(=O)c1cccnc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(O)(c1cccc(F)c1)c1cccc(F)c1 | 8 | 8 | [0.24633451 0.73828132 0.61196999 0.83593757] | [0.09168504 0.83906254 0.90359469 0.90156254] | 19F NMR | 376 MHz | mixed | 113.6 | none | [(113.6, None, None)] | 2 | 1 | 1 |
10.1021_jacs.5b03284 | C[n+]1cccc(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(O)(c2cccc(F)c2)c2cccc(F)c2)c1 | 9 | 9 | [0.24246826 0.65976568 0.61749319 0.75742193] | [0.09168504 0.76210939 0.90359469 0.91875003] | 19F NMR | 376 MHz | CDCl3 | 113.5 | none | [(113.5, None, None)] | 2 | 1 | 1 |
10.1021_jacs.5b03284 | CC(C)(NC(=O)Cc1cccnc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(O)(c1cccc(F)c1)c1cccc(F)c1 | 11 | 11 | [0.23473578 0.12558594 0.62412106 0.22304689] | [0.09168504 0.22656252 0.90359469 0.33632814] | 19F NMR | 376 MHz | mixed | 113.7 | none | [(113.7, None, None)] | 2 | 1 | 1 |
10.1021_jacs.5b03284 | C[n+]1cccc(CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(O)(c2cccc(F)c2)c2cccc(F)c2)c1 | 12 | 12 | [0.22631293 0.12558594 0.63185352 0.22265627] | [0.6428999 0.16132813 0.76717179 0.18750002] | 19F NMR | 376 MHz | CDCl3 | 113.6 | none | [(113.6, None, None)] | 2 | 1 | 1 |
10.1002_chem.201802493 | OC1CCC=C1I | 2 | 3 | [0.11778213 0.80156253 0.17798496 0.84531256] | [0.11488246 0.09140625 0.88150191 0.20410158] | 1H NMR | 400 MHz | CDCl3 | 6.29 (td, J = 2.5, 1.0 Hz, 1H), 4.75-4.65 (m, 1H), 2.55-2.43 (m, 1H), 2.39-2.24 (m, 2H), 1.91-1.81 (m, 2H) | null | [('td', ['2.5Hz', '1.0Hz'], '1H', 6.29, 6.29), ('m', [], '1H', 4.75, 4.65), ('m', [], '1H', 2.55, 2.43), ('m', [], '2H', 2.39, 2.24), ('m', [], '2H', 1.91, 1.81)] | 7 | 5 | 7 |
10.1002_chem.201802493 | OC1CCC=C1I | 2 | 3 | [0.11778213 0.80156253 0.17798496 0.84531256] | [0.11488246 0.09140625 0.88150191 0.20410158] | 13C NMR | 100 MHz | CDCl3 | 142.6, 100.2, 82.3, 32.8, 31.5 | null | [(142.6, None, None), (100.2, None, None), (82.3, None, None), (32.8, None, None), (31.5, None, None)] | 5 | 5 | 5 |
10.1002_chem.201802493 | C#CCOC1CCC=C1I | 3 | 3 | [0.1187487 0.3589844 0.19717807 0.40742188] | [0.11598709 0.59687504 0.88150191 0.73593756] | 1H NMR | 400 MHz | CDCl3 | 6.35 (td, J = 2.5, 1.0 Hz, 1H), 4.65-4.56 (m, 1H), 4.25 (dd, J = 9.0, 2.4 Hz, 2H), 2.53-2.42 (m, 1H), 2.43 (t, J = 2.4 Hz, 1H), 2.33-2.16 (m, 2H), 2.00-1.91 (m, 1H) | null | [('td', ['2.5Hz', '1.0Hz'], '1H', 6.35, 6.35), ('m', [], '1H', 4.65, 4.56), ('dd', ['9.0Hz', '2.4Hz'], '2H', 4.25, 4.25), ('m', [], '1H', 2.53, 2.42), ('t', ['2.4Hz'], '1H', 2.43, 2.43), ('m', [], '2H', 2.33, 2.16), ('m', [], '1H', 2.0, 1.91)] | 9 | 6 | 9 |
10.1002_chem.201802493 | C#CCOC1CCC=C1I | 3 | 3 | [0.1187487 0.3589844 0.19717807 0.40742188] | [0.11598709 0.59687504 0.88150191 0.73593756] | 13C NMR | 100 MHz | CDCl3 | 144.2, 95.3, 88.3, 80.0, 74.3, 56.5, 32.9, 29.1 | null | [(144.2, None, None), (95.3, None, None), (88.3, None, None), (80.0, None, None), (74.3, None, None), (56.5, None, None), (32.9, None, None), (29.1, None, None)] | 8 | 8 | 8 |
10.1002_chem.201802493 | [Si](C#CCOC1CCC=C1I)(CC)(CC)CC | 3 | 4 | [0.11902486 0.81953129 0.2416398 0.86796878] | [0.11543478 0.09116211 0.88039733 0.22910157] | 1H NMR | 400 MHz | CDCl3 | 6.34 (td, J = 2.5, 1.0 Hz, 1H), 4.67-4.61 (m, 1H), 4.30 (d, J = 16.2 Hz, 1H), 4.23 (d, J = 16.2 Hz, 1H), 2.52-2.42 (m, 1H), 2.33-2.15 (m, 2H), 2.02-1.92 (m, 1H), 0.99 (t, J = 7.9 Hz, 9H), 0.61 (q, J = 7.9 Hz, 6H) | null | [('td', ['2.5Hz', '1.0Hz'], '1H', 6.34, 6.34), ('m', [], '1H', 4.67, 4.61), ('d', ['16.2Hz'], '1H', 4.3, 4.3), ('d', ['16.2Hz'], '1H', 4.23, 4.23), ('m', [], '1H', 2.52, 2.42), ('m', [], '2H', 2.33, 2.15), ('m', [], '1H', 2.02, 1.92), ('t', ['7.9Hz'], '9H', 0.99, 0.99), ('q', ['7.9Hz'], '6H', 0.61, 0.61)] | 23 | 7 | 23 |
10.1002_chem.201802493 | [Si](C#CCOC1CCC=C1I)(CC)(CC)CC | 3 | 4 | [0.11902486 0.81953129 0.2416398 0.86796878] | [0.11543478 0.09116211 0.88039733 0.22910157] | 13C NMR | 100 MHz | CDCl3 | 144.0, 102.9, 95.7, 88.7, 88.1, 57.4, 32.9, 29.2, 7.4, 4.2 | null | [(144.0, None, None), (102.9, None, None), (95.7, None, None), (88.7, None, None), (88.1, None, None), (57.4, None, None), (32.9, None, None), (29.2, None, None), (7.4, None, None), (4.2, None, None)] | 14 | 10 | 10 |
10.1002_chem.201802493 | ClC1CCC=C1I | 6 | 6 | [0.12068181 0.57421879 0.18060849 0.61796878] | [0.12924276 0.56757817 0.88150191 0.63085938] | 1H NMR | 400 MHz | CDCl3 | 6.37-6.34 (m, 1H), 4.91-4.86 (m, 1H), 2.69-2.56 (m, 1H), 2.55-2.42 (m, 1H), 2.40-2.26 (m, 2H) | null | [('m', [], '1H', 6.37, 6.34), ('m', [], '1H', 4.91, 4.86), ('m', [], '1H', 2.69, 2.56), ('m', [], '1H', 2.55, 2.42), ('m', [], '2H', 2.4, 2.26)] | 6 | 4 | 6 |
10.1002_chem.201802493 | ClC1CCC=C1I | 6 | 6 | [0.12068181 0.57421879 0.18060849 0.61796878] | [0.12924276 0.56757817 0.88150191 0.63085938] | 13C NMR | 100 MHz | CDCl3 | 145.3, 95.8, 72.4, 34.1, 33.0 | null | [(145.3, None, None), (95.8, None, None), (72.4, None, None), (34.1, None, None), (33.0, None, None)] | 5 | 5 | 5 |
10.1002_chem.201802493 | C#CCC(C(OCC)=O)(C(OCC)=O)C1CCC=C1I | 7 | 7 | [0.11985333 0.11972657 0.23639275 0.17871096] | [0.11488246 0.11757813 0.88094957 0.5730469 ] | 1H NMR | 400 MHz | CDCl3 | 6.37-6.31 (m, 1H), 4.28-4.19 (m, 4H), 3.87-3.80 (m, 1H), 3.23 (dd, J = 17.3, 2.8 Hz, 1H), 2.77 (dd, J = 17.3, 2.7 Hz, 1H), 2.42-2.19 (m, 4H), 2.02 (t, J = 2.7 Hz, 1H), 1.31-1.26 (m, 6H) | null | [('m', [], '1H', 6.37, 6.31), ('m', [], '4H', 4.28, 4.19), ('m', [], '1H', 3.87, 3.8), ('dd', ['17.3Hz', '2.8Hz'], '1H', 3.23, 3.23), ('dd', ['17.3Hz', '2.7Hz'], '1H', 2.77, 2.77), ('m', [], '4H', 2.42, 2.19), ('t', ['2.7Hz'], '1H', 2.02, 2.02), ('m', [], '6H', 1.31, 1.26)] | 19 | 8 | 19 |
10.1002_chem.201802493 | C#CCC(C(OCC)=O)(C(OCC)=O)C1CCC=C1I | 7 | 7 | [0.11985333 0.11972657 0.23639275 0.17871096] | [0.11488246 0.11757813 0.88094957 0.5730469 ] | 13C NMR | 100 MHz | CDCl3 | 169.3, 169.0, 145.9, 91.6, 80.1, 71.0, 61.9, 61.7, 60.4, 54.4, 33.2, 26.9, 22.6, 14.0, 13.9 | null | [(169.3, None, None), (169.0, None, None), (145.9, None, None), (91.6, None, None), (80.1, None, None), (71.0, None, None), (61.9, None, None), (61.7, None, None), (60.4, None, None), (54.4, None, None), (33.2, None, None), (26.9, None, None), (22.6, None, None), (14.0, None, None), (13.9, None, None)] | 15 | 12 | 15 |
10.1002_chem.201802493 | [Si](/C(=C1/COC2CCC=C12)c1ccc2c(c1)OCO2)(CC)(CC)CC | 9 | 9 | [0.28389222 0.13710938 0.44516952 0.20214846] | [0.11488246 0.41250001 0.88039733 0.62343751] | 1H NMR | 400 MHz | CDCl3 | 6.73 (d, J = 7.9 Hz, 1H), 6.42 (d, J = 1.6 Hz, 1H), 6.35 (dd, J = 7.9, 1.6 Hz, 1H), 5.99 (dt, J = 3.9, 2.2 Hz, 1H), 5.94 (s, 2H), 5.01-4.94 (m, 1H), 4.43 (d, J = 14.1 Hz, 1H), 4.37 (d, J = 14.1 Hz, 1H), 2.87-2.70 (m, 2H), 2.30 (dtd, J = 12.8, 6.4, 1.3 Hz, 1H), 1.86-1.75 (m, 1H), 0.89 (t, J = 7.9 Hz, 9H), 0.69-0.55 (m, ... | null | [('d', ['7.9Hz'], '1H', 6.73, 6.73), ('d', ['1.6Hz'], '1H', 6.42, 6.42), ('dd', ['7.9Hz', '1.6Hz'], '1H', 6.35, 6.35), ('dt', ['3.9Hz', '2.2Hz'], '1H', 5.99, 5.99), ('s', [], '2H', 5.94, 5.94), ('m', [], '1H', 5.01, 4.94), ('d', ['14.1Hz'], '1H', 4.43, 4.43), ('d', ['14.1Hz'], '1H', 4.37, 4.37), ('m', [], '2H', 2.87, 2... | 28 | 11 | 28 |
10.1002_chem.201802493 | [Si](/C(=C1/COC2CCC=C12)c1ccc2c(c1)OCO2)(CC)(CC)CC | 9 | 9 | [0.28389222 0.13710938 0.44516952 0.20214846] | [0.11488246 0.41250001 0.88039733 0.62343751] | 13C NMR | 100 MHz | CDCl3 | 147.4, 146.2, 145.3, 144.4, 138.1, 136.2, 125.7, 119.6, 108.3, 107.5, 100.8, 91.2, 77.5, 36.8, 32.9, 7.6, 3.3 | null | [(147.4, None, None), (146.2, None, None), (145.3, None, None), (144.4, None, None), (138.1, None, None), (136.2, None, None), (125.7, None, None), (119.6, None, None), (108.3, None, None), (107.5, None, None), (100.8, None, None), (91.2, None, None), (77.5, None, None), (36.8, None, None), (32.9, None, None), (7.6, No... | 21 | 17 | 17 |
10.1002_chem.201802493 | [Si](/C(=C1/COC2CCC=C12)c1ccco1)(CC)(CC)CC | 13 | 12 | [0.1187487 0.13691407 0.23915434 0.20136719] | [0.11930102 0.70234379 0.87929265 0.76953132] | 1H NMR | 400 MHz | CDCl3 | 6.99-6.75 (m, 3H), 6.07-6.03 (m, 1H), 5.06-4.97 (m, 1H), 4.44-4.25 (m, 2H), 2.89-2.67 (m, 2H), 2.36-2.27 (m, 1H), 1.89-1.75 (m, 1H), 1.03-0.88 (m, 9H), 0.78-0.53 (m, 6H) | null | [('m', [], '3H', 6.99, 6.75), ('m', [], '1H', 6.07, 6.03), ('m', [], '1H', 5.06, 4.97), ('m', [], '2H', 4.44, 4.25), ('m', [], '2H', 2.89, 2.67), ('m', [], '1H', 2.36, 2.27), ('m', [], '1H', 1.89, 1.75), ('m', [], '9H', 1.03, 0.88), ('m', [], '6H', 0.78, 0.53)] | 26 | 10 | 26 |
10.1002_chem.201802493 | [Si](/C(=C1/COC2CCC=C12)c1ccco1)(CC)(CC)CC | 13 | 13 | [0.26235178 0.14707032 0.38717598 0.20156251] | [0.11709173 0.33710938 0.88039733 0.4527344 ] | 1H NMR | 400 MHz | CDCl3 | 7.33 (dd, J = 1.9, 0.7 Hz, 1H), 6.36 (dd, J = 3.3, 1.9 Hz, 1H), 5.96 (dd, J = 3.3, 0.7 Hz, 1H), 5.18-5.15 (m, 1H), 5.07-5.01 (m, 1H), 4.79 (d, J = 14.4 Hz, 1H), 4.70 (d, J = 14.4 Hz, 1H), 2.89-2.62 (m, 2H), 2.36-2.28 (m, 1H), 1.88-1.79 (m, 1H), 0.92-0.86 (m, 9H), 0.78-0.72 (m, 6H) | null | [('dd', ['1.9Hz', '0.7Hz'], '1H', 7.33, 7.33), ('dd', ['3.3Hz', '1.9Hz'], '1H', 6.36, 6.36), ('dd', ['3.3Hz', '0.7Hz'], '1H', 5.96, 5.96), ('m', [], '1H', 5.18, 5.15), ('m', [], '1H', 5.07, 5.01), ('d', ['14.4Hz'], '1H', 4.79, 4.79), ('d', ['14.4Hz'], '1H', 4.7, 4.7), ('m', [], '2H', 2.89, 2.62), ('m', [], '1H', 2.36, ... | 26 | 10 | 26 |
10.1002_chem.201802493 | [Si](/C(=C1/COC2CCC=C12)c1ccco1)(CC)(CC)CC | 13 | 13 | [0.26235178 0.14707032 0.38717598 0.20156251] | [0.11709173 0.33710938 0.88039733 0.4527344 ] | 13C NMR | 100 MHz | CDCl3 | 155.7, 146.6, 146.5, 140.5, 127.5, 110.6, 107.0, 90.9, 78.3, 37.0, 32.8, 7.5, 3.6 | null | [(155.7, None, None), (146.6, None, None), (146.5, None, None), (140.5, None, None), (127.5, None, None), (110.6, None, None), (107.0, None, None), (90.9, None, None), (78.3, None, None), (37.0, None, None), (32.8, None, None), (7.5, None, None), (3.6, None, None)] | 18 | 14 | 13 |
10.1002_chem.201802493 | O=C1c2ccccc2C(=O)N1C1CCC=C1I | 29 | 29 | [0.11971526 0.45898441 0.20781022 0.5496094 ] | [0.11598709 0.63750003 0.88150191 0.77656254] | 1H NMR | 400 MHz | CDCl3 | 7.89-7.83 (m, 2H), 7.75-7.71 (m, 2H), 6.43-6.40 (m, 1H), 5.38-5.31 (m, 1H), 2.87-2.77 (m, 1H), 2.53-2.44 (m, 1H), 2.43-2.35 (m, 1H), 2.32-2.24 (m, 1H) | null | [('m', [], '2H', 7.89, 7.83), ('m', [], '2H', 7.75, 7.71), ('m', [], '1H', 6.43, 6.4), ('m', [], '1H', 5.38, 5.31), ('m', [], '1H', 2.87, 2.77), ('m', [], '1H', 2.53, 2.44), ('m', [], '1H', 2.43, 2.35), ('m', [], '1H', 2.32, 2.24)] | 10 | 6 | 10 |
10.1002_chem.201802493 | O=C1c2ccccc2C(=O)N1C1CCC=C1I | 29 | 29 | [0.11971526 0.45898441 0.20781022 0.5496094 ] | [0.11598709 0.63750003 0.88150191 0.77656254] | 13C NMR | 100 MHz | CDCl3 | 167.6, 144.2, 134.0, 131.8, 123.3, 92.2, 62.2, 34.0, 27.0 | null | [(167.6, None, None), (144.2, None, None), (134.0, None, None), (131.8, None, None), (123.3, None, None), (92.2, None, None), (62.2, None, None), (34.0, None, None), (27.0, None, None)] | 13 | 9 | 9 |
10.1002_chem.201802493 | NC1CCC=C1I | 29 | 29 | [0.12095797 0.84218751 0.18060849 0.88593754] | [0.19441647 0.83593757 0.88150191 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 6.15 (td, J = 2.5, 1.5 Hz, 1H), 3.84-3.77 (m, 1H), 2.45-2.23 (m, 3H), 1.66-1.58 (m, 1H), 1.50 (bs, 2H) | null | [('td', ['2.5Hz', '1.5Hz'], '1H', 6.15, 6.15), ('m', [], '1H', 3.84, 3.77), ('m', [], '3H', 2.45, 2.23), ('m', [], '1H', 1.66, 1.58), ('brs', [], '2H', 1.5, 1.5)] | 8 | 5 | 8 |
10.1002_chem.201802493 | NC1CCC=C1I | 29 | 29 | [0.12095797 0.84218751 0.18060849 0.88593754] | [0.19441647 0.83593757 0.88150191 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 139.8, 106.2, 64.2, 32.8, 31.6 | null | [(139.8, None, None), (106.2, None, None), (64.2, None, None), (32.8, None, None), (31.6, None, None)] | 5 | 5 | 5 |
10.1002_chem.201802493 | CC(C)(C)OC(=O)N[C@H]1CCC=C1I | 30 | 30 | [0.12261493 0.3511719 0.20214894 0.40195315] | [0.11598709 0.67343756 0.88094957 0.81171879] | 1H NMR | 400 MHz | CDCl3 | 6.27-6.23 (m, 1H), 4.76-4.64 (m, 1H), 4.62-4.47 (s, 1H), 2.47-2.24 (m, 3H), 1.76-1.66 (m, 1H), 1.47 (s, 9H) | null | [('m', [], '1H', 6.27, 6.23), ('m', [], '1H', 4.76, 4.64), ('s', [], '1H', 4.62, 4.47), ('m', [], '3H', 2.47, 2.24), ('m', [], '1H', 1.76, 1.66), ('s', [], '9H', 1.47, 1.47)] | 16 | 6 | 16 |
10.1002_chem.201802493 | CC(C)(C)OC(=O)N[C@H]1CCC=C1I | 30 | 30 | [0.12261493 0.3511719 0.20214894 0.40195315] | [0.11598709 0.67343756 0.88094957 0.81171879] | 13C NMR | 100 MHz | CDCl3 | 155.2, 142.4, 98.0, 79.6, 62.6, 32.8, 30.6, 28.4 | null | [(155.2, None, None), (142.4, None, None), (98.0, None, None), (79.6, None, None), (62.6, None, None), (32.8, None, None), (30.6, None, None), (28.4, None, None)] | 10 | 8 | 8 |
10.1002_chem.201802493 | CC(=O)N[C@H]1C(I)=CCC1 | 31 | 31 | [0.11847253 0.68984376 0.17867536 0.73359379] | [0.11598709 0.67968757 0.88205425 0.81875001] | 1H NMR | 400 MHz | CDCl3 | 6.32-6.27 (m, 1H), 5.55 (bs, 1H), 5.05-4.96 (m, 1H), 2.48-2.38 (m, 2H), 2.38-2.27 (m, 1H), 2.02 (s, 3H), 1.74-1.64 (m, 1H) | null | [('m', [], '1H', 6.32, 6.27), ('brs', [], '1H', 5.55, 5.55), ('m', [], '1H', 5.05, 4.96), ('m', [], '2H', 2.48, 2.38), ('m', [], '1H', 2.38, 2.27), ('s', [], '3H', 2.02, 2.02), ('m', [], '1H', 1.74, 1.64)] | 10 | 6 | 10 |
10.1002_chem.201802493 | CC(=O)N[C@H]1C(I)=CCC1 | 31 | 31 | [0.11847253 0.68984376 0.17867536 0.73359379] | [0.11598709 0.67968757 0.88205425 0.81875001] | 13C NMR | 100 MHz | CDCl3 | 169.6, 143.2, 96.7, 61.4, 33.0, 30.8, 23.4 | null | [(169.6, None, None), (143.2, None, None), (96.7, None, None), (61.4, None, None), (33.0, None, None), (30.8, None, None), (23.4, None, None)] | 7 | 7 | 7 |
10.1002_adsc.201200924 | c1(C2=C(c3ccccc3)C(N3NC(=O)CC3(C)C)c3ccccc32)ccccc1 | 2 | 2 | [0.1658351 0.15390625 0.29159338 0.25859376] | [0.31563946 0.14335939 0.81646144 0.25097658] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.31 (m, 7H), 7.22 (m, 7H), 6.48 (s, 1H), 3.70 (br s, 1H, NH), 2.41 (d, J = 16.1 Hz, 1H), 2.21 (d, J = 15.9 Hz, 1H), 1.12 (s, 3H), 0.65 (br s, 3H) | null | [('m', [], '7H', 7.47, 7.31), ('m', [], '7H', 7.22, 7.22), ('s', [], '1H', 6.48, 6.48), ('brs', [], '1H', 3.7, 3.7), ('d', ['16.1Hz'], '1H', 2.41, 2.41), ('d', ['15.9Hz'], '1H', 2.21, 2.21), ('s', [], '3H', 1.12, 1.12), ('brs', [], '3H', 0.65, 0.65)] | 24 | 14 | 24 |
10.1002_adsc.201200924 | c1(C2=C(c3ccccc3)C(N3NC(=O)CC3(C)C)c3ccccc32)ccccc1 | 2 | 2 | [0.1658351 0.15390625 0.29159338 0.25859376] | [0.31563946 0.14335939 0.81646144 0.25097658] | 13C NMR | 100 MHz | CDCl3 | 173.5, 145.0, 141.2, 141.1, 140.5, 134.6, 133.6, 129.4, 129.5, 128.7, 128.5, 128.3 127.8, 127.3, 126.0, 123.0, 121.0, 59.7, 55.8, 45.8, 26.0, 25.5 | null | [(173.5, None, None), (128.3, None, None), (145.0, None, None), (141.2, None, None), (141.1, None, None), (140.5, None, None), (134.6, None, None), (133.6, None, None), (129.4, None, None), (129.5, None, None), (128.7, None, None), (128.5, None, None), (127.8, None, None), (127.3, None, None), (126.0, None, None), (123... | 26 | 21 | 22 |
10.1002_adsc.201200924 | c1(C2=C(C)c3ccccc3C2N2NC(=O)CC2(C)C)ccccc1 | 2 | 2 | [0.16003086 0.33476565 0.28495996 0.43359379] | [0.31176996 0.328125 0.81480308 0.43515627] | 1H NMR | 500 MHz | CDCl3 | 7.49 (dd, J = 8.2, 1.1 Hz, 2H), 7.43-7.34 (m, 5H), 7.30-7.22 (m, 2H), 6.35 (q, J = 1.8 Hz, 1H), 3.59 (br s, 1H, NH), 2.39 (d, J = 16.2 Hz, 1H), 2.34 (d, J = 2.0 Hz, 3H), 2.19 (d, J = 16.2 Hz, 1H), 1.08 (s, 3H), 0.63 (br s, 3H) | null | [('dd', ['8.2Hz', '1.1Hz'], '2H', 7.49, 7.49), ('m', [], '5H', 7.43, 7.34), ('m', [], '2H', 7.3, 7.22), ('q', ['1.8Hz'], '1H', 6.35, 6.35), ('brs', [], '1H', 3.59, 3.59), ('d', ['16.2Hz'], '1H', 2.39, 2.39), ('d', ['2.0Hz'], '3H', 2.34, 2.34), ('d', ['16.2Hz'], '1H', 2.19, 2.19), ('s', [], '3H', 1.08, 1.08), ('brs', []... | 22 | 12 | 22 |
10.1002_adsc.201200924 | c1(C2=C(C)c3ccccc3C2N2NC(=O)CC2(C)C)ccccc1 | 2 | 2 | [0.16003086 0.33476565 0.28495996 0.43359379] | [0.31176996 0.328125 0.81480308 0.43515627] | 13C NMR | 125 MHz | CDCl3 | 173.4, 145.9, 140.2, 140.2, 136.9, 134.4, 128.8, 128.5, 128.5, 127.2, 125.8, 122.5, 119.9, 59.5, 55.9, 45.7, 25.9, 25.5, 12.0 | null | [(173.4, None, None), (145.9, None, None), (140.2, None, None), (140.2, None, None), (136.9, None, None), (134.4, None, None), (128.8, None, None), (128.5, None, None), (128.5, None, None), (127.2, None, None), (125.8, None, None), (122.5, None, None), (119.9, None, None), (59.5, None, None), (55.9, None, None), (45.7,... | 21 | 18 | 19 |
10.1002_adsc.201200924 | c1(C2=C(c3ccccc3)C(N3NC(=O)CC3(C)C)c3ccc(C)cc32)ccccc1 | 2 | 2 | [0.16141282 0.55625002 0.30845327 0.66093753] | [0.33305215 0.55156253 0.81480308 0.65781256] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.32 (m, 6H), 7.26-7.15 (m, 5H), 7.08 (d, J = 8.2 Hz, 2H), 6.44 (s, 1H), 3.53 (br s, 1H, NH), 2.40 (d, J = 16.1 Hz, 1H), 2.35 (s, 3H), 2.20 (d, J = 16.1 Hz, 1H), 1.11 (s, 3H), 0.65 (br s, 3H) | null | [('m', [], '6H', 7.42, 7.32), ('m', [], '5H', 7.26, 7.15), ('d', ['8.2Hz'], '2H', 7.08, 7.08), ('s', [], '1H', 6.44, 6.44), ('brs', [], '1H', 3.53, 3.53), ('d', ['16.1Hz'], '1H', 2.4, 2.4), ('s', [], '3H', 2.35, 2.35), ('d', ['16.1Hz'], '1H', 2.2, 2.2), ('s', [], '3H', 1.11, 1.11), ('brs', [], '3H', 0.65, 0.65)] | 26 | 14 | 26 |
10.1002_adsc.201200924 | c1(C2=C(c3ccccc3)C(N3NC(=O)CC3(C)C)c3ccc(C)cc32)ccccc1 | 2 | 2 | [0.16141282 0.55625002 0.30845327 0.66093753] | [0.33305215 0.55156253 0.81480308 0.65781256] | 13C NMR | 100 MHz | CDCl3 | 173.4, 145.2, 141.4, 141.2, 138.3, 137.5, 134.8, 133.7, 129.4, 129.1, 128.7, 128.2, 127.7, 127.3, 126.7, 122.8, 121.8, 59.4, 55.8, 45.8, 26.0, 25.5, 21.6 | null | [(173.4, None, None), (145.2, None, None), (141.4, None, None), (141.2, None, None), (138.3, None, None), (137.5, None, None), (134.8, None, None), (133.7, None, None), (129.4, None, None), (129.1, None, None), (128.7, None, None), (128.2, None, None), (127.7, None, None), (127.3, None, None), (126.7, None, None), (122... | 27 | 22 | 23 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cc(C)ccc3C2N2NC(=O)CC2(C)C)ccccc1 | 2 | 2 | [0.16472953 0.76132818 0.30900605 0.86093756] | [0.33111742 0.75390632 0.81646144 0.86171876] | 1H NMR | 500 MHz | CDCl3 | 7.48 (dd, J = 8.2, 1.1 Hz, 2H), 7.40 (t, J = 7.8 Hz, 2H), 7.25-7.27 (m, 2H), 7.17 (s, 1H), 7.05 (d, J = 8.0 Hz, 1H), 6.32 (s, 1H), 3.52 (br s, 1H, NH), 2.41 (s, 3H), 2.38 (d, J = 16.2 Hz, 1H), 2.32 (d, J = 2.0 Hz, 3H), 2.18 (d, J = 16.1 Hz, 1H), 1.08 (s, 3H), 0.64 (br s, 3H) | null | [('dd', ['8.2Hz', '1.1Hz'], '2H', 7.48, 7.48), ('t', ['7.8Hz'], '2H', 7.4, 7.4), ('m', [], '2H', 7.27, 7.25), ('s', [], '1H', 7.17, 7.17), ('d', ['8.0Hz'], '1H', 7.05, 7.05), ('s', [], '1H', 6.32, 6.32), ('brs', [], '1H', 3.52, 3.52), ('s', [], '3H', 2.41, 2.41), ('d', ['16.2Hz'], '1H', 2.38, 2.38), ('d', ['2.0Hz'], '3... | 24 | 12 | 24 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cc(C)ccc3C2N2NC(=O)CC2(C)C)ccccc1 | 2 | 2 | [0.16472953 0.76132818 0.30900605 0.86093756] | [0.33111742 0.75390632 0.81646144 0.86171876] | 13C NMR | 125 MHz | CDCl3 | 173.4, 146.1, 140.4, 138.3, 137.2, 136.9, 134.5, 128.8, 128.5, 127.1, 126.5, 122.3, 120.7, 59.2, 55.8, 45.8, 25.9, 25.5, 21.6, 12 | null | [(173.4, None, None), (146.1, None, None), (140.4, None, None), (138.3, None, None), (137.2, None, None), (136.9, None, None), (134.5, None, None), (128.8, None, None), (128.5, None, None), (127.1, None, None), (126.5, None, None), (122.3, None, None), (120.7, None, None), (59.2, None, None), (55.8, None, None), (45.8,... | 22 | 19 | 20 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cc(Cl)ccc3C2N2NC(=O)CC2(C)C)ccccc1 | 3 | 3 | [0.15837251 0.57343754 0.31563946 0.67343756] | [0.33277575 0.56875001 0.81480308 0.67656253] | 1H NMR | 500 MHz | CDCl3 | 7.47 (dd, J = 8.2, 1.2 Hz, 2H), 7.42 (t, J = 7.8 Hz, 2H), 7.33-7.28 (m, 3H), 7.21 (dd, J = 7.8, 1.9 Hz, 1H), 6.32 (d, J = 2.7 Hz, 1H), 3.49 (br s, 1H, NH), 2.37 (d, J = 16.2 Hz, 1H), 2.30 (d, J = 2.0 Hz, 3H), 2.19 (d, J = 16.2 Hz, 1H), 1.08 (s, 3H), 0.65 (br s, 3H) | null | [('dd', ['8.2Hz', '1.2Hz'], '2H', 7.47, 7.47), ('t', ['7.8Hz'], '2H', 7.42, 7.42), ('m', [], '3H', 7.33, 7.28), ('dd', ['7.8Hz', '1.9Hz'], '1H', 7.21, 7.21), ('d', ['2.7Hz'], '1H', 6.32, 6.32), ('brs', [], '1H', 3.49, 3.49), ('d', ['16.2Hz'], '1H', 2.37, 2.37), ('d', ['2.0Hz'], '3H', 2.3, 2.3), ('d', ['16.2Hz'], '1H', ... | 21 | 11 | 21 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cc(Cl)ccc3C2N2NC(=O)CC2(C)C)ccccc1 | 3 | 3 | [0.15837251 0.57343754 0.31563946 0.67343756] | [0.33277575 0.56875001 0.81480308 0.67656253] | 13C NMR | 125 MHz | CDCl3 | 173.4, 147.7, 142.0, 138.50, 136.0, 134.6, 133.9, 128.8, 128.6, 127.6, 125.6, 123.5, 120.3, 59.1, 56.0, 45.6, 25.9, 25.4, 12.0 | null | [(173.4, None, None), (147.7, None, None), (142.0, None, None), (138.5, None, None), (136.0, None, None), (134.6, None, None), (133.9, None, None), (128.8, None, None), (128.6, None, None), (127.6, None, None), (125.6, None, None), (123.5, None, None), (120.3, None, None), (59.1, None, None), (56.0, None, None), (45.6,... | 21 | 18 | 19 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cc(F)ccc3C2N2NC(=O)CC2(C)C)ccccc1 | 3 | 3 | [0.1658351 0.75703129 0.31619224 0.86015628] | [0.33388133 0.75546881 0.81480308 0.86171876] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.40 (m, 4H), 7.31 (d, J = 5.0 Hz, 2H), 7.03 (d, J = 8.8 Hz, 1H), 6.91 (t, J = 8.3 Hz, 1H), 6.32 (s, 1H), 3.54 (br s, 1H, NH), 2.38 (d, J = 16.2 Hz, 1H), 2.30 (s, 3H), 2.19 (d, J = 16.2 Hz, 1H), 1.08 (s, 3H), 0.64 (br s, 3H) | null | [('m', [], '4H', 7.49, 7.4), ('d', ['5.0Hz'], '2H', 7.31, 7.31), ('d', ['8.8Hz'], '1H', 7.03, 7.03), ('t', ['8.3Hz'], '1H', 6.91, 6.91), ('s', [], '1H', 6.32, 6.32), ('brs', [], '1H', 3.54, 3.54), ('d', ['16.2Hz'], '1H', 2.38, 2.38), ('s', [], '3H', 2.3, 2.3), ('d', ['16.2Hz'], '1H', 2.19, 2.19), ('s', [], '3H', 1.08, ... | 21 | 11 | 21 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cc(F)ccc3C2N2NC(=O)CC2(C)C)ccccc1 | 3 | 3 | [0.1658351 0.75703129 0.31619224 0.86015628] | [0.33388133 0.75546881 0.81480308 0.86171876] | 13C NMR | 100 MHz | CDCl3 | 173.4, 163.7 (d, J = 244.8 Hz), 148.1 (d, J = 9.0 Hz), 142.4, 136.0 (d, J = 2.2 Hz), 135.4, 133.9, 128.8, 128.6, 127.5, 123.5 (d, J = 9.2 Hz), 112.2 (d, J = 23.2 Hz), 107.4 (d, J = 23.6 Hz), 58.9, 55.9, 45.6, 25.9, 25.4, 12.0 | null | [(173.4, None, None), (163.7, 'd', 244.8), (148.1, 'd', 9.0), (142.4, None, None), (136.0, 'd', 2.2), (135.4, None, None), (133.9, None, None), (128.8, None, None), (128.6, None, None), (127.5, None, None), (123.5, 'd', 9.2), (112.2, 'd', 23.2), (107.4, 'd', 23.6), (58.9, None, None), (55.9, None, None), (45.6, None, N... | 21 | 18 | 19 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cc4ccccc4cc3C2N2NC(=O)CC2(C)C)ccccc1 | 5 | 5 | [0.16555871 0.11269532 0.33222297 0.21210938] | [0.35046484 0.10605469 0.81480308 0.23085939] | 1H NMR | 400 MHz | CDCl3 | 7.86 (dd, J = 19.8, 7.1 Hz, 2H), 7.77 (s, 1H), 7.71 (s, 1H), 7.55 (d, J = 7.1 Hz, 2H), 7.51-7.39 (m, 4H), 7.31 (t, J = 7.3 Hz, 1H), 6.53 (s, 1H), 3.58 (br s, 1H, NH), 2.44 (d, J = 15.9 Hz, 1H), 2.43 (s, 3H), 2.22 (d, J = 15.9 Hz, 1H), 1.07 (s, 3H), 0.59 (br s, 3H) | null | [('dd', ['19.8Hz', '7.1Hz'], '2H', 7.86, 7.86), ('s', [], '1H', 7.77, 7.77), ('s', [], '1H', 7.71, 7.71), ('d', ['7.1Hz'], '2H', 7.55, 7.55), ('m', [], '4H', 7.51, 7.39), ('t', ['7.3Hz'], '1H', 7.31, 7.31), ('s', [], '1H', 6.53, 6.53), ('brs', [], '1H', 3.58, 3.58), ('d', ['15.9Hz'], '1H', 2.44, 2.44), ('s', [], '3H', ... | 24 | 14 | 24 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cc4ccccc4cc3C2N2NC(=O)CC2(C)C)ccccc1 | 5 | 5 | [0.16555871 0.11269532 0.33222297 0.21210938] | [0.35046484 0.10605469 0.81480308 0.23085939] | 13C NMR | 100 MHz | CDCl3 | 173.5, 144.3, 138.1, 137.1, 134.4, 134.2, 132.4, 129.0, 128.6, 128.2, 128.1, 127.5, 126.0, 125.5, 121.6, 118.0, 59.1, 55.9, 45.8, 25.9, 25.5, 12.2 | null | [(173.5, None, None), (144.3, None, None), (138.1, None, None), (137.1, None, None), (134.4, None, None), (134.2, None, None), (132.4, None, None), (129.0, None, None), (128.6, None, None), (128.2, None, None), (128.1, None, None), (127.5, None, None), (126.0, None, None), (125.5, None, None), (121.6, None, None), (118... | 25 | 22 | 22 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cccc(F)c3C2N2NC(=O)CC2(C)C)ccccc1 | 5 | 5 | [0.18297138 0.35917972 0.30679493 0.45781253] | [0.33056461 0.3464844 0.81590863 0.47382817] | 1H NMR | 400 MHz | CDCl3 | 7.49 (d, J = 7.2 Hz, 2H), 7.42 (t, J = 7.6 Hz, 2H), 7.37-7.29 (m, 2H), 7.15 (d, J = 7.4 Hz, 1H), 6.92 (t, J = 8.6 Hz, 1H), 6.52 (s, 1H), 3.53 (br s, 1H, NH), 2.39-2.33 (m, 4H), 2.18 (d, J = 16.1 Hz, 1H), 1.11 (s, 3H), 0.67 (br s, 3H) | null | [('d', ['7.2Hz'], '2H', 7.49, 7.49), ('t', ['7.6Hz'], '2H', 7.42, 7.42), ('m', [], '2H', 7.37, 7.29), ('d', ['7.4Hz'], '1H', 7.15, 7.15), ('t', ['8.6Hz'], '1H', 6.92, 6.92), ('s', [], '1H', 6.52, 6.52), ('brs', [], '1H', 3.53, 3.53), ('m', [], '4H', 2.39, 2.33), ('d', ['16.1Hz'], '1H', 2.18, 2.18), ('s', [], '3H', 1.11... | 21 | 11 | 21 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cccc(F)c3C2N2NC(=O)CC2(C)C)ccccc1 | 5 | 5 | [0.18297138 0.35917972 0.30679493 0.45781253] | [0.33056461 0.3464844 0.81590863 0.47382817] | 13C NMR | 125 MHz | CDCl3 | 172.9, 158.3 (d, J = 249.0 Hz), 149.1 (d, J = 5.4 Hz), 141.2 (d, J = 2.9 Hz), 136.1, 133.7, 128.8, 130.7 (d, J = 7.1 Hz), 128.6, 127.5, 124.5 (d, J = 15.3 Hz), 115.9 (d, J = 2.7 Hz), 113.4 (d, J = 20.7 Hz), 57.5, 56.0, 45.5, 25.7, 25.4, 12.2 | null | [(172.9, None, None), (158.3, 'd', 249.0), (149.1, 'd', 5.4), (141.2, 'd', 2.9), (136.1, None, None), (133.7, None, None), (128.8, None, None), (130.7, 'd', 7.1), (128.6, None, None), (127.5, None, None), (124.5, 'd', 15.3), (115.9, 'd', 2.7), (113.4, 'd', 20.7), (57.5, None, None), (56.0, None, None), (45.5, None, Non... | 21 | 18 | 19 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cccc(Br)c3C2N2NC(=O)CC2(C)C)ccccc1 | 5 | 5 | [0.17633798 0.57421879 0.30071429 0.67421876] | [0.33719803 0.56835941 0.81480308 0.67617189] | 1H NMR | 500 MHz | CDCl3 | 7.52 (d, J = 7.5 Hz, 2H), 7.42 (t, J = 7.7 Hz, 2H), 7.34 (d, J = 7.7 Hz, 1H), 7.29 (t, J = 7.6 Hz, 3H), 6.35 (s, 1H), 3.59 (br s, 1H, NH), 2.40 (d, J = 16.1 Hz, 1H), 2.32 (s, 3H), 2.12 (d, J = 16.1 Hz, 1H), 1.13 (s, 3H), 0.46 (br s, 3H) | null | [('d', ['7.5Hz'], '2H', 7.52, 7.52), ('t', ['7.7Hz'], '2H', 7.42, 7.42), ('d', ['7.7Hz'], '1H', 7.34, 7.34), ('t', ['7.6Hz'], '3H', 7.29, 7.29), ('s', [], '1H', 6.35, 6.35), ('brs', [], '1H', 3.59, 3.59), ('d', ['16.1Hz'], '1H', 2.4, 2.4), ('s', [], '3H', 2.32, 2.32), ('d', ['16.1Hz'], '1H', 2.12, 2.12), ('s', [], '3H'... | 21 | 11 | 21 |
10.1002_adsc.201200924 | c1(C2=C(C)c3cccc(Br)c3C2N2NC(=O)CC2(C)C)ccccc1 | 5 | 5 | [0.17633798 0.57421879 0.30071429 0.67421876] | [0.33719803 0.56835941 0.81480308 0.67617189] | 13C NMR | 125 MHz | CDCl3 | 173.3, 148.6, 142.3, 138.1, 135.5, 133.8, 130.5, 129.4, 129.1, 128.5, 127.6, 119.0, 117.7, 60.2, 55.8, 45.4, 26.1, 25.5, 12.1 | null | [(173.3, None, None), (148.6, None, None), (142.3, None, None), (138.1, None, None), (135.5, None, None), (133.8, None, None), (130.5, None, None), (129.4, None, None), (129.1, None, None), (128.5, None, None), (127.6, None, None), (119.0, None, None), (117.7, None, None), (60.2, None, None), (55.8, None, None), (45.4,... | 21 | 18 | 19 |
10.1002_adsc.201200924 | c1(C2=C(c3ccccc3)C(N3NC(=O)CC3(C)C)c3c2ccc2ccccc32)ccccc1 | 5 | 5 | [0.16998097 0.77734382 0.31536306 0.88203129] | [0.35046484 0.77265629 0.81480308 0.88046881] | 1H NMR | 500 MHz | CDCl3 | 8.00 (d, J = 8.4 Hz, 1H), 7.88 (d, J = 8.2 Hz, 1H), 7.83 (d, J = 8.4 Hz, 1H), 7.52-7.55 (m, 1H), 7.49 (dd, J = 8.2, 1.4 Hz, 2H), 7.46-7.39 (m, 5H), 7.33 (dd, J = 8.3, 1.2 Hz, 2H), 7.25-7.16 (m, 3H), 6.81 (s, 1H), 3.62 (br s, 1H, NH), 2.43 (d, J = 16.2 Hz, 1H), 2.21 (d, J = 16.2 Hz, 1H), 0.95 (s, 3H), 0.54 (br s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.0, 8.0), ('d', ['8.2Hz'], '1H', 7.88, 7.88), ('d', ['8.4Hz'], '1H', 7.83, 7.83), ('m', [], '1H', 7.55, 7.52), ('dd', ['8.2Hz', '1.4Hz'], '2H', 7.49, 7.49), ('m', [], '5H', 7.46, 7.39), ('dd', ['8.3Hz', '1.2Hz'], '2H', 7.33, 7.33), ('m', [], '3H', 7.25, 7.16), ('s', [], '1H', 6.81, 6.81), ('brs... | 26 | 16 | 26 |
10.1002_adsc.201200924 | c1(C2=C(c3ccccc3)C(N3NC(=O)CC3(C)C)c3c2ccc2ccccc32)ccccc1 | 5 | 5 | [0.16998097 0.77734382 0.31536306 0.88203129] | [0.35046484 0.77265629 0.81480308 0.88046881] | 13C NMR | 125 MHz | CDCl3 | 173.1, 143.4, 141.7, 141.6, 141.5, 135.6, 134.8, 133.6, 132.5, 129.5, 129.5, 129.4, 129.3, 129.1, 128.8, 128.4, 127.9, 127.3, 125.2, 123.0, 119.7, 59.0, 55.8, 45.8, 26.2, 25.5 | null | [(173.1, None, None), (143.4, None, None), (141.7, None, None), (141.6, None, None), (141.5, None, None), (135.6, None, None), (134.8, None, None), (133.6, None, None), (132.5, None, None), (129.5, None, None), (129.5, None, None), (129.4, None, None), (129.3, None, None), (129.1, None, None), (128.8, None, None), (128... | 30 | 25 | 26 |
10.1002_adsc.201200924 | c1(C2=C(C)c3ccccc3C2N2NC(=O)CC23CCCCC3)ccccc1 | 6 | 6 | [0.17385046 0.2652344 0.29850318 0.36250001] | [0.33167019 0.25390627 0.81480308 0.37968753] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 7.2 Hz, 2H), 7.43-7.34 (m, 5H), 7.28-7.21 (m, 2H), 6.33 (s, 1H), 3.58 (br s, 1H, NH), 2.40 (d, J = 16.3 Hz, 1H), 2.34 (d, J = 1.8 Hz, 3H), 2.18 (d, J = 16.3 Hz, 1H), 1.49-0.80 (m, 10H) | null | [('d', ['7.2Hz'], '2H', 7.47, 7.47), ('m', [], '5H', 7.43, 7.34), ('m', [], '2H', 7.28, 7.21), ('s', [], '1H', 6.33, 6.33), ('brs', [], '1H', 3.58, 3.58), ('d', ['16.3Hz'], '1H', 2.4, 2.4), ('d', ['1.8Hz'], '3H', 2.34, 2.34), ('d', ['16.3Hz'], '1H', 2.18, 2.18), ('m', [], '10H', 1.49, 0.8)] | 26 | 14 | 26 |
10.1002_adsc.201200924 | c1(C2=C(C)c3ccccc3C2N2NC(=O)CC23CCCCC3)ccccc1 | 6 | 6 | [0.17385046 0.2652344 0.29850318 0.36250001] | [0.33167019 0.25390627 0.81480308 0.37968753] | 13C NMR | 100 MHz | CDCl3 | 173.1, 145.9, 140.3, 136.6, 134.3, 128.8, 128.4, 128.4, 128.1, 127.1, 125.7, 122.5, 119.7, 59.5, 58.4, 43.6, 35.2, 34.4, 25.2, 22.4, 12.0 | null | [(173.1, None, None), (145.9, None, None), (140.3, None, None), (136.6, None, None), (134.3, None, None), (128.8, None, None), (128.4, None, None), (128.4, None, None), (128.1, None, None), (127.1, None, None), (125.7, None, None), (122.5, None, None), (119.7, None, None), (59.5, None, None), (58.4, None, None), (43.6,... | 24 | 20 | 21 |
10.1002_adsc.201200924 | CC1(C)CC(=O)NN1C1C(c2cccs2)=C(c2cccs2)c2ccccc21 | 7 | 7 | [0.16362396 0.35078126 0.28606555 0.45859377] | [0.30734771 0.34667972 0.81590863 0.47343753] | 1H NMR | 500 MHz | CDCl3 | 7.52 (dd, J = 5.0, 1.3 Hz, 1H), 7.40 (d, J = 7.3 Hz, 1H), 7.28-7.24 (m, 2H), 7.26 (t, J = 6.6 Hz, 1H), 7.23-7.19 (m, 4H), 6.98 (dd, J = 5.0, 3.7 Hz, 1H), 6.36 (s, 1H), 3.81 (br s, 1H), 2.47 (d, J = 16.2 Hz, 1H), 2.40 (d, J = 16.2 Hz, 1H), 1.14 (s, 3H), 0.93 (br s, 3H) | null | [('dd', ['5.0Hz', '1.3Hz'], '1H', 7.52, 7.52), ('d', ['7.3Hz'], '1H', 7.4, 7.4), ('m', [], '2H', 7.28, 7.24), ('t', ['6.6Hz'], '1H', 7.26, 7.26), ('m', [], '4H', 7.23, 7.19), ('dd', ['5.0Hz', '3.7Hz'], '1H', 6.98, 6.98), ('s', [], '1H', 6.36, 6.36), ('brs', [], '1H', 3.81, 3.81), ('d', ['16.2Hz'], '1H', 2.47, 2.47), ('... | 20 | 14 | 20 |
10.1002_adsc.201200924 | CCCC1=C(CCC)C(N2NC(=O)CC2(C)C)c2ccccc21 | 7 | 7 | [0.16970458 0.59843753 0.2940809 0.70312507] | [0.31867976 0.58750002 0.81590863 0.69531257] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.25 (m, 3H), 7.13 (t, J = 7.1 Hz, 1H), 5.76 (s, 1H), 3.73 (br s, 1H, NH), 2.57-2.39 (m, 5H), 2.17-2.04 (m, 1H), 1.79-1.39 (m, 4H), 1.24 (s, 3H), 1.18 (s, 3H), 0.96 (q, J = 7.5 Hz, 6H) | null | [('m', [], '3H', 7.33, 7.25), ('t', ['7.1Hz'], '1H', 7.13, 7.13), ('s', [], '1H', 5.76, 5.76), ('brs', [], '1H', 3.73, 3.73), ('m', [], '5H', 2.57, 2.39), ('m', [], '1H', 2.17, 2.04), ('m', [], '4H', 1.79, 1.39), ('s', [], '3H', 1.24, 1.24), ('s', [], '3H', 1.18, 1.18), ('q', ['7.5Hz'], '6H', 0.96, 0.96)] | 28 | 14 | 28 |
10.1002_adsc.201200924 | CCCC1=C(CCC)C(N2NC(=O)CC2(C)C)c2ccccc21 | 7 | 7 | [0.16970458 0.59843753 0.2940809 0.70312507] | [0.31867976 0.58750002 0.81590863 0.69531257] | 13C NMR | 100 MHz | CDCl3 | 173.3, 145.4, 141.3, 140.5, 139.9, 128.1, 124.7, 122.5, 119.2, 59.2, 55.8, 46.2, 28.4, 27.6, 26.7, 26.2, 22.6, 21.9, 14.3, 14.2 | null | [(173.3, None, None), (145.4, None, None), (141.3, None, None), (140.5, None, None), (139.9, None, None), (128.1, None, None), (124.7, None, None), (122.5, None, None), (119.2, None, None), (59.2, None, None), (55.8, None, None), (46.2, None, None), (28.4, None, None), (27.6, None, None), (26.7, None, None), (26.2, Non... | 20 | 19 | 20 |
10.1002_adsc.201200924 | CC1=C(C)C(N2NC(=O)CC2(C)C)c2ccccc21 | 7 | 7 | [0.16500592 0.81796881 0.27583903 0.90859376] | [0.29518645 0.81015631 0.81480308 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.25 (m, 2H), 7.20-7.12 (m, 2H), 5.63 (s, 1H), 3.68 (br s, 1H, NH), 2.55-2.45 (ABq, 2H), 2.04 (s, 3H), 1.94 (s, 3H), 1.25 (s, 3H), 1.20 (s, 3H) | null | [('m', [], '2H', 7.32, 7.25), ('m', [], '2H', 7.2, 7.12), ('s', [], '1H', 5.63, 5.63), ('brs', [], '1H', 3.68, 3.68), ('ABq', [], '2H', 2.55, 2.45), ('s', [], '3H', 2.04, 2.04), ('s', [], '3H', 1.94, 1.94), ('s', [], '3H', 1.25, 1.25), ('s', [], '3H', 1.2, 1.2)] | 20 | 10 | 20 |
10.1002_adsc.201200924 | CC1=C(C)C(N2NC(=O)CC2(C)C)c2ccccc21 | 7 | 7 | [0.16500592 0.81796881 0.27583903 0.90859376] | [0.29518645 0.81015631 0.81480308 0.89921878] | 13C NMR | 100 MHz | CDCl3 | 173.5, 146.1, 139.9, 135.3, 128.2, 124.7, 122.5, 122.2, 118.7, 61.3, 55.8, 46.1, 26.6, 26.1, 11.6, 10.5 | null | [(173.5, None, None), (146.1, None, None), (139.9, None, None), (135.3, None, None), (128.2, None, None), (124.7, None, None), (122.5, None, None), (122.2, None, None), (118.7, None, None), (61.3, None, None), (55.8, None, None), (46.1, None, None), (26.6, None, None), (26.1, None, None), (11.6, None, None), (10.5, Non... | 16 | 15 | 16 |
10.1002_adsc.201200924 | CCCC1=C(c2ccccc2)C(N2NC(=O)CC2(C)C)c2ccccc21 | 8 | 8 | [0.16666426 0.18828126 0.2938045 0.29218751] | [0.31149359 0.1801758 0.8181198 0.30507814] | 1H NMR | 400 MHz | CDCl3 | 7.46 (d, J = 7.4 Hz, 2H), 7.42-7.35 (m, 5H), 7.34-7.27 (m, 1H), 7.23 (t, J = 6.8 Hz, 1H), 6.34 (s, 1H), 3.50 (br s, 1H, NH), 2.87-2.63 (m, 2H), 2.38 (d, J = 16.1 Hz, 1H), 2.17 (d, J = 16.1 Hz, 1H), 1.76-1.66 (m, 2H), 1.08 (s, 3H), 0.96 (t, J = 7.3 Hz, 3H), 0.63 (br s, 3H) | null | [('d', ['7.4Hz'], '2H', 7.46, 7.46), ('m', [], '5H', 7.42, 7.35), ('m', [], '1H', 7.34, 7.27), ('t', ['6.8Hz'], '1H', 7.23, 7.23), ('s', [], '1H', 6.34, 6.34), ('brs', [], '1H', 3.5, 3.5), ('m', [], '2H', 2.87, 2.63), ('d', ['16.1Hz'], '1H', 2.38, 2.38), ('d', ['16.1Hz'], '1H', 2.17, 2.17), ('m', [], '2H', 1.76, 1.66),... | 26 | 14 | 26 |
10.1002_adsc.201200924 | CCCC1=C(c2ccccc2)C(N2NC(=O)CC2(C)C)c2ccccc21 | 8 | 8 | [0.16666426 0.18828126 0.2938045 0.29218751] | [0.31149359 0.1801758 0.8181198 0.30507814] | 13C NMR | 100 MHz | CDCl3 | 173.4, 145.1, 141.4, 140.6, 140.5, 134.6, 128.8, 128.5, 128.3, 127.2, 125.6, 122.7, 120.2, 59.9, 55.8, 45.7, 28.3, 25.9, 25.5, 22.0, 14.3 | null | [(173.4, None, None), (145.1, None, None), (141.4, None, None), (140.6, None, None), (140.5, None, None), (134.6, None, None), (128.8, None, None), (128.5, None, None), (128.3, None, None), (127.2, None, None), (125.6, None, None), (122.7, None, None), (120.2, None, None), (59.9, None, None), (55.8, None, None), (45.7,... | 23 | 20 | 21 |
10.1002_adsc.201200924 | CC(C)CC1=C(c2ccccc2)C(N2NC(=O)CC2(C)C)c2ccccc21 | 8 | 8 | [0.17329767 0.41250001 0.29712122 0.52968751] | [0.31895616 0.40234379 0.81535588 0.52890627] | 1H NMR | 500 MHz | CDCl3 | 7.47 (dd, J = 8.2, 1.2 Hz, 2H), 7.40-7.33 (m, 5H), 7.27 (dt, J = 7.4, 1.4 Hz, 1H), 7.22 (td, J = 7.3, 1.2 Hz, 1H), 6.36 (s, 1H), 3.53 (br s, 1H, NH), 2.79 (dd, J = 13.5, 8.8 Hz, 1H), 2.64 (dd, J = 14.1, 6.25 Hz, 1H), 2.37 (d, J = 16.2 Hz, 1H), 2.16 (d, J = 16.1 Hz, 1H), 2.06-1.98 (m, 1H), 1.08 (s, 3H), 0.96 (d, J = 6.7... | null | [('dd', ['8.2Hz', '1.2Hz'], '2H', 7.47, 7.47), ('m', [], '5H', 7.4, 7.33), ('dt', ['7.4Hz', '1.4Hz'], '1H', 7.27, 7.27), ('td', ['7.3Hz', '1.2Hz'], '1H', 7.22, 7.22), ('s', [], '1H', 6.36, 6.36), ('brs', [], '1H', 3.53, 3.53), ('dd', ['13.5Hz', '8.8Hz'], '1H', 2.79, 2.79), ('dd', ['14.1Hz', '6.25Hz'], '1H', 2.64, 2.64)... | 28 | 14 | 28 |
10.1002_adsc.201200924 | CC(C)CC1=C(c2ccccc2)C(N2NC(=O)CC2(C)C)c2ccccc21 | 8 | 8 | [0.17329767 0.41250001 0.29712122 0.52968751] | [0.31895616 0.40234379 0.81535588 0.52890627] | 13C NMR | 125 MHz | CDCl3 | 173.4, 145.3, 141.6, 140.6, 140.6, 134.9, 128.9, 128.5, 128.3, 127.2, 125.6, 122.6, 120.5, 60.1, 55.8, 45.7, 35.0, 27.8, 25.9, 25.6, 23.3, 22.1 | null | [(173.4, None, None), (145.3, None, None), (141.6, None, None), (140.6, None, None), (140.6, None, None), (134.9, None, None), (128.9, None, None), (128.5, None, None), (128.3, None, None), (127.2, None, None), (125.6, None, None), (122.6, None, None), (120.5, None, None), (60.1, None, None), (55.8, None, None), (45.7,... | 24 | 20 | 22 |
10.1039_c1cc00048a | CC(C)(C)[Si](OC[C@H](C)C(=O)OC)(c1ccccc1)c1ccccc1 | 20 | 20 | [0.33775081 0.47968754 0.51353601 0.52500002] | [0.11774292 0.53984378 0.88334828 0.80156253] | 13C NMR | 100 MHz | CDCl3 | 175.4, 135.6, 133.6, 133.5, 129.7, 127.7, 65.9, 51.5, 42.5, 26.7, 19.3,1 3.5 | null | [(175.4, None, None), (1.0, None, None), (135.6, None, None), (133.6, None, None), (133.5, None, None), (129.7, None, None), (127.7, None, None), (65.9, None, None), (51.5, None, None), (42.5, None, None), (26.7, None, None), (19.3, None, None), (3.5, None, None)] | 21 | 11 | 13 |
10.1039_c1cc00048a | C[C@H](/C=C/I)C(=O)O | 23 | 23 | [0.36152051 0.21054688 0.48755519 0.25820314] | [0.11719013 0.27167969 0.88445378 0.53593753] | 13C NMR | 100 MHz | CDCl3 | 178.8, 143.1, 78.2, 45.7, 16.3 | null | [(178.8, None, None), (143.1, None, None), (78.2, None, None), (45.7, None, None), (16.3, None, None)] | 5 | 5 | 5 |
10.1039_c1cc00048a | C[C@H](/C=C\I)CO | 25 | 25 | [0.36152051 0.1100586 0.46544384 0.14169922] | [0.11719013 0.15507814 0.88334828 0.32148438] | 1H NMR | 400 MHz | CDCl3 | 6.31 (1H, d, J = 6, CH), 6.04 (1H, d, J = 9, CH), 3.58-3.55 (2H, m, CH2), 2.83-2.69 (1H, m, CH), 1.04 (3H, d, J = 6, CH3) | null | [('d', "['6Hz']", '1H', 6.31, 6.31), ('d', "['9Hz']", '1H', 6.04, 6.04), ('m', [], '2H', 3.58, 3.55), ('m', [], '1H', 2.83, 2.69), ('d', "['6Hz']", '3H', 1.04, 1.04)] | 9 | 6 | 8 |
10.1039_c1cc00048a | C[C@H](/C=C\I)CO | 25 | 25 | [0.36152051 0.1100586 0.46544384 0.14169922] | [0.11719013 0.15507814 0.88334828 0.32148438] | 13C NMR | 100 MHz | CDCl3 | 143.4, 82.9, 66.5, 42.2, 15.4 | null | [(143.4, None, None), (82.9, None, None), (66.5, None, None), (42.2, None, None), (15.4, None, None)] | 5 | 5 | 5 |
10.1002_anie.201608937 | CC(C)OC(C(=[N+]=[N-])c1ccc(Cl)cc1)=O | 2 | 3 | [0.18240351 0.82343754 0.34685664 0.90156254] | [0.14691699 0.09375001 0.84836274 0.24628907] | 1H NMR | 400 MHz | CDCl3 | 7.42 (d, J = 8.8 Hz, 2H), 7.34 (d, J = 8.8 Hz, 2H), 5.20 (hept, J = 6.4 Hz, 1H), 1.32 (d, J = 6.4 Hz, 6H) | null | [('d', ['8.8Hz'], '2H', 7.42, 7.42), ('d', ['8.8Hz'], '2H', 7.34, 7.34), ('hept', ['6.4Hz'], '1H', 5.2, 5.2), ('d', ['6.4Hz'], '6H', 1.32, 1.32)] | 11 | 4 | 11 |
10.1002_anie.201608937 | CC(C)OC(C(=[N+]=[N-])c1ccc(Cl)cc1)=O | 2 | 3 | [0.18240351 0.82343754 0.34685664 0.90156254] | [0.14691699 0.09375001 0.84836274 0.24628907] | 13C NMR | 100 MHz | CDCl3 | 164.49, 131.29, 129.03, 125.05, 124.44, 68.89, 22.04 | null | [(164.49, None, None), (131.29, None, None), (129.03, None, None), (125.05, None, None), (124.44, None, None), (68.89, None, None), (22.04, None, None)] | 11 | 8 | 7 |
10.1002_anie.201608937 | CC(C)OC(=O)C(=[N+]=[N-])c1ccc(Br)cc1 | 3 | 3 | [0.18226544 0.31484376 0.34740898 0.37500004] | [0.1474693 0.40781252 0.84836274 0.50625001] | 1H NMR | 400 MHz | CDCl3 | 7.48(d, J = 8.8 Hz, 2H), 7.36 (d, J = 8.8 Hz, 2H), 5.20 (hept, J = 6.0 Hz, 1H), 1.32 (d, J = 6.0 Hz, 6H) | null | [('d', ['8.8Hz'], '2H', 7.48, 7.48), ('d', ['8.8Hz'], '2H', 7.36, 7.36), ('hept', ['6.0Hz'], '1H', 5.2, 5.2), ('d', ['6.0Hz'], '6H', 1.32, 1.32)] | 11 | 4 | 11 |
10.1002_anie.201608937 | CC(C)OC(=O)C(=[N+]=[N-])c1ccc(Br)cc1 | 3 | 3 | [0.18226544 0.31484376 0.34740898 0.37500004] | [0.1474693 0.40781252 0.84836274 0.50625001] | 13C NMR | 100 MHz | CDCl3 | 164.36, 131.84, 125.32, 125.03, 119.14, 68.89, 22.02 | null | [(164.36, None, None), (131.84, None, None), (125.32, None, None), (125.03, None, None), (119.14, None, None), (68.89, None, None), (22.02, None, None)] | 11 | 8 | 7 |
10.1002_anie.201608937 | CC(C)OC(=O)C(=[N+]=[N-])c1ccc2ccccc2c1 | 5 | 5 | [0.1818512 0.54296879 0.33194403 0.64296876] | [0.14691699 0.65859376 0.84781045 0.81171879] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 2.0 Hz, 1H), 7.75-7.90 (m, 3H), 7.40-7.60 (m, 3H), 5.27 (hept, J = 6.4 Hz, 1H), 1.38 (d, J = 6.4 Hz, 6H) | null | [('d', ['2.0Hz'], '1H', 8.04, 8.04), ('m', [], '3H', 7.9, 7.75), ('m', [], '3H', 7.6, 7.4), ('hept', ['6.4Hz'], '1H', 5.27, 5.27), ('d', ['6.4Hz'], '6H', 1.38, 1.38)] | 14 | 9 | 14 |
10.1002_anie.201608937 | CC(C)OC(=O)C(=[N+]=[N-])c1ccc2ccccc2c1 | 5 | 5 | [0.1818512 0.54296879 0.33194403 0.64296876] | [0.14691699 0.65859376 0.84781045 0.81171879] | 13C NMR | 100 MHz | CDCl3 | 164.86, 133.58, 131.36, 128.54, 127.57, 127.54, 126.49, 125.62, 122.92, 122.45, 121.86, 68.73, 22.04 | null | [(164.86, None, None), (133.58, None, None), (131.36, None, None), (128.54, None, None), (127.57, None, None), (127.54, None, None), (126.49, None, None), (125.62, None, None), (122.92, None, None), (122.45, None, None), (121.86, None, None), (68.73, None, None), (22.04, None, None)] | 15 | 14 | 13 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1ccccc1O | 8 | 8 | [0.18171311 0.08862306 0.31426979 0.17539063] | [0.14691699 0.2046875 0.84836274 0.35703127] | 1H NMR | 400 MHz | CDCl3 | 7.05-7.40 (m, 8H), 6.80-6.90 (m, 2H), 5.18 (s, 1H), 3.80 (s, 3H) | null | [('m', [], '8H', 7.4, 7.05), ('m', [], '2H', 6.9, 6.8), ('s', [], '1H', 5.18, 5.18), ('s', [], '3H', 3.8, 3.8)] | 14 | 10 | 14 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1ccccc1O | 8 | 8 | [0.18171311 0.08862306 0.31426979 0.17539063] | [0.14691699 0.2046875 0.84836274 0.35703127] | 13C NMR | 100 MHz | CDCl3 | 175.32, 154.45, 136.81, 130.75, 129.25, 128.67, 128.04, 127.43, 124.13, 120.68, 117.39, 53.89, 52.90 | null | [(175.32, None, None), (154.45, None, None), (136.81, None, None), (130.75, None, None), (129.25, None, None), (128.67, None, None), (128.04, None, None), (127.43, None, None), (124.13, None, None), (120.68, None, None), (117.39, None, None), (53.89, None, None), (52.9, None, None)] | 15 | 13 | 13 |
10.1002_anie.201608937 | CCOC(=O)C(c1ccccc1)c1ccccc1O | 8 | 8 | [0.18226544 0.42265628 0.30819428 0.50859378] | [0.1474693 0.53828129 0.84946742 0.71796879] | 1H NMR | 400 MHz | CDCl3 | 7.50 (s, 1H), 7.10-7.40 (m, 7H), 6.85-6.95 (m, 2H), 5.18 (s, 1H), 4.20-4.35 (m, 2H), 1.32 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 7.5, 7.5), ('m', [], '7H', 7.4, 7.1), ('m', [], '2H', 6.95, 6.85), ('s', [], '1H', 5.18, 5.18), ('m', [], '2H', 4.35, 4.2), ('t', ['7.2Hz'], '3H', 1.32, 1.32)] | 16 | 11 | 16 |
10.1002_anie.201608937 | CCOC(=O)C(c1ccccc1)c1ccccc1O | 8 | 8 | [0.18226544 0.42265628 0.30819428 0.50859378] | [0.1474693 0.53828129 0.84946742 0.71796879] | 13C NMR | 100 MHz | CDCl3 | 175.02, 154.63, 136.98, 130.79, 129.21, 128.61, 127.97, 127.34, 124.17, 120.56, 117.47, 62.02, 54.24, 14.01 | null | [(175.02, None, None), (154.63, None, None), (136.98, None, None), (130.79, None, None), (129.21, None, None), (128.61, None, None), (127.97, None, None), (127.34, None, None), (124.17, None, None), (120.56, None, None), (117.47, None, None), (62.02, None, None), (54.24, None, None), (14.01, None, None)] | 16 | 14 | 14 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(O)cccc1)c1ccccc1 | 8 | 9 | [0.15105939 0.79140626 0.28278759 0.87734376] | [0.14691699 0.09379883 0.84836274 0.27421876] | 1H NMR | 400 MHz | CDCl3 | 7.74 (s, 1H), 7.05-7.35 (m, 7H), 6.85-6.95 (m, 2H), 5.13 (hept, J = 6.0 Hz, 1H), 5.07 (s, 1H), 1.29 (d, J = 6.0 Hz, 3H), 1.27 (d, J = 6.0 Hz, 3H) | null | [('s', [], '1H', 7.74, 7.74), ('m', [], '7H', 7.35, 7.05), ('m', [], '2H', 6.95, 6.85), ('hept', ['6.0Hz'], '1H', 5.13, 5.13), ('s', [], '1H', 5.07, 5.07), ('d', ['6.0Hz'], '3H', 1.29, 1.29), ('d', ['6.0Hz'], '3H', 1.27, 1.27)] | 18 | 11 | 18 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(O)cccc1)c1ccccc1 | 8 | 9 | [0.15105939 0.79140626 0.28278759 0.87734376] | [0.14691699 0.09379883 0.84836274 0.27421876] | 13C NMR | 100 MHz | CDCl3 | 174.78, 154.99, 137.04, 131.16, 129.36, 128.62, 127.74, 127.32, 123.91, 120.58, 117.96, 69.97, 55.19, 21.64, 21.59 | null | [(174.78, None, None), (154.99, None, None), (137.04, None, None), (131.16, None, None), (129.36, None, None), (128.62, None, None), (127.74, None, None), (127.32, None, None), (123.91, None, None), (120.58, None, None), (117.96, None, None), (69.97, None, None), (55.19, None, None), (21.64, None, None), (21.59, None, ... | 17 | 14 | 15 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(O)cccc1)c1ccc(Cl)cc1 | 9 | 9 | [0.1516117 0.34687501 0.2833399 0.45468752] | [0.14691699 0.49218754 0.84836274 0.67265628] | 1H NMR | 400 MHz | CDCl3 | 7.47 (s, 1H), 7.10-7.30 (m, 6H), 6.85-6.95 (m, 2H), 5.14 (hept, J = 6.4 Hz, 1H), 5.05 (s, 1H), 1.31 (d, J = 6.4 Hz, 3H), 1.28 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 7.47, 7.47), ('m', [], '6H', 7.3, 7.1), ('m', [], '2H', 6.95, 6.85), ('hept', ['6.4Hz'], '1H', 5.14, 5.14), ('s', [], '1H', 5.05, 5.05), ('d', ['6.4Hz'], '3H', 1.31, 1.31), ('d', ['6.4Hz'], '3H', 1.28, 1.28)] | 17 | 10 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(O)cccc1)c1ccc(Cl)cc1 | 9 | 9 | [0.1516117 0.34687501 0.2833399 0.45468752] | [0.14691699 0.49218754 0.84836274 0.67265628] | 13C NMR | 100 MHz | CDCl3 | 174.25, 154.72, 135.69, 133.26, 130.87, 129.50, 129.28, 128.75, 123.72, 120.78, 117.90, 70.10, 54.24, 21.64, 21.57 | null | [(174.25, None, None), (154.72, None, None), (135.69, None, None), (133.26, None, None), (130.87, None, None), (129.5, None, None), (129.28, None, None), (128.75, None, None), (123.72, None, None), (120.78, None, None), (117.9, None, None), (70.1, None, None), (54.24, None, None), (21.64, None, None), (21.57, None, Non... | 17 | 14 | 15 |
10.1002_anie.201608937 | COC(=O)C(c1ccc(Cl)cc1)c1ccccc1O | 9 | 9 | [0.1516117 0.74609382 0.28582536 0.85390626] | [0.22576059 0.89062507 0.75391614 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.30 (m, 2H), 7.15-7.22 (m, 3H), 7.10 (dd, J = 8.0 Hz, 1.6 Hz, 1H), 6.85-6.95 (m, 2H), 5.16 (s, 1H), 3.80 (s, 3H) | null | [('m', [], '2H', 7.3, 7.25), ('m', [], '3H', 7.22, 7.15), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 6.95, 6.85), ('s', [], '1H', 5.16, 5.16), ('s', [], '3H', 3.8, 3.8)] | 13 | 9 | 12 |
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