Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_anie.201700417 | N(c1ccc(C(C)CC)cc1)(C)C | 6 | 6 | [0.1187487 0.10996094 0.25959018 0.16894533] | [0.07677241 0.17070314 0.92237353 0.21757814] | 1H NMR | 400 MHz | CDCl3 | 7.11 (d, J = 8.6 Hz, 2H), 6.75 (d, J = 8.7 Hz, 2H), 2.95 (s, 6H), 2.55 (h, J = 7.0 Hz, 1H), 1.75-1.46 (m, 2H), 1.25 (d, J = 7.0 Hz, 3H), 0.86 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.6Hz'], '2H', 7.11, 7.11), ('d', ['8.7Hz'], '2H', 6.75, 6.75), ('s', [], '6H', 2.95, 2.95), ('hept', ['7.0Hz'], '1H', 2.55, 2.55), ('m', [], '2H', 1.75, 1.46), ('d', ['7.0Hz'], '3H', 1.25, 1.25), ('t', ['7.4Hz'], '3H', 0.86, 0.86)] | 19 | 7 | 19 |
10.1002_anie.201700417 | N(c1ccc(C(C)CC)cc1)(C)C | 6 | 6 | [0.1187487 0.10996094 0.25959018 0.16894533] | [0.07677241 0.17070314 0.92237353 0.21757814] | 13C NMR | 101 MHz | CDCl3 | 148.99, 135.98, 127.57, 112.90, 40.94, 40.64, 31.38, 22.04, 12.37 | null | [(148.99, None, None), (135.98, None, None), (127.57, None, None), (112.9, None, None), (40.94, None, None), (40.64, None, None), (31.38, None, None), (22.04, None, None), (12.37, None, None)] | 12 | 9 | 9 |
10.1002_anie.201700417 | C[Si](C)(C)Cc1ccc(N(C)C)cc1 | 6 | 6 | [0.11957717 0.22910157 0.29493861 0.26933595] | [0.07677241 0.27109377 0.92347821 0.31796877] | 1H NMR | 400 MHz | CDCl3 | 6.95 (d, J = 8.6 Hz, 2H), 6.73 (d, J = 8.7 Hz, 2H), 2.94 (s, 6H), 2.03 (s, 2H), 0.04 (s, 9H) | null | [('d', ['8.6Hz'], '2H', 6.95, 6.95), ('d', ['8.7Hz'], '2H', 6.73, 6.73), ('s', [], '6H', 2.94, 2.94), ('s', [], '2H', 2.03, 2.03), ('s', [], '9H', 0.04, 0.04)] | 21 | 5 | 21 |
10.1002_anie.201700417 | C[Si](C)(C)Cc1ccc(N(C)C)cc1 | 6 | 6 | [0.11957717 0.22910157 0.29493861 0.26933595] | [0.07677241 0.27109377 0.92347821 0.31796877] | 13C NMR | 101 MHz | CDCl3 | 147.92, 128.75 (2x), 113.43, 41.24, 25.49,-1.72 | null | [(147.92, None, None), (128.75, None, None), (113.43, None, None), (41.24, None, None), (25.49, None, None), (-1.72, None, None)] | 12 | 7 | 6 |
10.1002_anie.201700417 | Cc1ccc(C2OCCO2)cc1 | 6 | 6 | [0.12040566 0.33203125 0.27008423 0.3699219 ] | [0.07622009 0.37226563 0.92126895 0.41875003] | 1H NMR | 400 MHz | CDCl3 | 7.38 (d, J = 8.1 Hz, 2H), 7.20 (d, J = 7.9 Hz, 2H), 5.80 (s, 1H), 4.27-3.94 (m, 4H), 2.37 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.38, 7.38), ('d', ['7.9Hz'], '2H', 7.2, 7.2), ('s', [], '1H', 5.8, 5.8), ('m', [], '4H', 4.27, 3.94), ('s', [], '3H', 2.37, 2.37)] | 12 | 5 | 12 |
10.1002_anie.201700417 | Cc1ccc(C2OCCO2)cc1 | 6 | 6 | [0.12040566 0.33203125 0.27008423 0.3699219 ] | [0.07622009 0.37226563 0.92126895 0.41875003] | 13C NMR | 100 MHz | CDCl3 | 139.0, 135.0, 129.0, 126.4, 103.8, 65.2, 21.3 | null | [(139.0, None, None), (135.0, None, None), (129.0, None, None), (126.4, None, None), (103.8, None, None), (65.2, None, None), (21.3, None, None)] | 10 | 7 | 7 |
10.1002_anie.201700417 | Cc1cc(Cl)cc(Cl)c1 | 6 | 6 | [0.11985333 0.43320315 0.22175628 0.49570315] | [0.07787705 0.49765627 0.92347821 0.53281252] | 1H NMR | 400 MHz | CDCl3 | 7.17 (s, 1H), 7.06 (s, 2H), 2.31 (s, 3H) | null | [('s', [], '1H', 7.17, 7.17), ('s', [], '2H', 7.06, 7.06), ('s', [], '3H', 2.31, 2.31)] | 6 | 3 | 6 |
10.1002_anie.201700417 | Cc1cc(Cl)cc(Cl)c1 | 6 | 6 | [0.11985333 0.43320315 0.22175628 0.49570315] | [0.07787705 0.49765627 0.92347821 0.53281252] | 13C NMR | 100 MHz | CDCl3 | 141.1, 134.6, 127.5, 125.7, 21.0 | null | [(141.1, None, None), (134.6, None, None), (127.5, None, None), (125.7, None, None), (21.0, None, None)] | 7 | 5 | 5 |
10.1002_anie.201700417 | CCCCc1ccc(CCl)cc1 | 6 | 6 | [0.13835604 0.54609379 0.31482213 0.58515629] | [0.07622009 0.58828126 0.92126895 0.64609381] | 1H NMR | 400 MHz | CDCl3 | 7.31 (d, J = 8.0 Hz, 2H), 7.19 (d, J = 7.9 Hz, 2H), 4.59 (s, 2H), 2.63 (t, J = 7.7 Hz, 2H), 1.66-1.55 (m, 2H), 1.37 (dq, J = 14.6, 7.3 Hz, 2H), 0.95 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.31, 7.31), ('d', ['7.9Hz'], '2H', 7.19, 7.19), ('s', [], '2H', 4.59, 4.59), ('t', ['7.7Hz'], '2H', 2.63, 2.63), ('m', [], '2H', 1.66, 1.55), ('dq', ['14.6Hz', '7.3Hz'], '2H', 1.37, 1.37), ('t', ['7.3Hz'], '3H', 0.95, 0.95)] | 15 | 7 | 15 |
10.1002_anie.201700417 | CCCCc1ccc(CCl)cc1 | 6 | 6 | [0.13835604 0.54609379 0.31482213 0.58515629] | [0.07622009 0.58828126 0.92126895 0.64609381] | 13C NMR | 101 MHz | CDCl3 | 145.99, 137.38, 131.45, 131.21, 48.98, 38.03, 36.20, 25.01, 16.60 | null | [(145.99, None, None), (137.38, None, None), (131.45, None, None), (131.21, None, None), (48.98, None, None), (38.03, None, None), (36.2, None, None), (25.01, None, None), (16.6, None, None)] | 11 | 9 | 9 |
10.1002_anie.201700417 | ClCc1ccc(-c2ccccc2)cc1 | 6 | 6 | [0.13918451 0.65781256 0.28996775 0.72187504] | [0.07622009 0.72460945 0.92126895 0.77148445] | 1H NMR | 400 MHz | CDCl3 | 7.64-7.56 (m, 4H), 7.50-7.43 (m, 4H), 7.37 (d, J = 7.3 Hz, 1H), 4.65 (s, 2H) | null | [('m', [], '4H', 7.64, 7.56), ('m', [], '4H', 7.5, 7.43), ('d', ['7.3Hz'], '1H', 7.37, 7.37), ('s', [], '2H', 4.65, 4.65)] | 11 | 6 | 11 |
10.1002_anie.201700417 | ClCc1ccc(-c2ccccc2)cc1 | 6 | 6 | [0.13918451 0.65781256 0.28996775 0.72187504] | [0.07622009 0.72460945 0.92126895 0.77148445] | 13C NMR | 101 MHz | CDCl3 | 141.37, 140.47, 136.42, 129.04, 128.80, 127.52, 127.48, 127.11, 46.05 | null | [(141.37, None, None), (140.47, None, None), (136.42, None, None), (129.04, None, None), (128.8, None, None), (127.52, None, None), (127.48, None, None), (127.11, None, None), (46.05, None, None)] | 13 | 9 | 9 |
10.1002_anie.201700417 | C=C(C)c1ccc(Cl)cc1 | 7 | 7 | [0.14056531 0.08959962 0.25544778 0.15214845] | [0.07622009 0.15449219 0.92347821 0.20097657] | 1H NMR | 400 MHz | CDCl3 | 7.40 (d, J = 8.7 Hz, 2H), 7.30 (d, J = 8.7 Hz, 2H), 5.36 (s, 1H), 5.20-5.04 (m, 1H), 2.14 (d, J = 0.6 Hz, 3H) | null | [('d', ['8.7Hz'], '2H', 7.4, 7.4), ('d', ['8.7Hz'], '2H', 7.3, 7.3), ('s', [], '1H', 5.36, 5.36), ('m', [], '1H', 5.2, 5.04), ('d', ['0.6Hz'], '3H', 2.14, 2.14)] | 9 | 4 | 9 |
10.1002_anie.201700417 | C=C(C)c1ccc(Cl)cc1 | 7 | 7 | [0.14056531 0.08959962 0.25544778 0.15214845] | [0.07622009 0.15449219 0.92347821 0.20097657] | 13C NMR | 100 MHz | CDCl3 | 142.1, 139.6, 133.1, 128.3, 126.8, 113.0, 21.7 | null | [(142.1, None, None), (139.6, None, None), (133.1, None, None), (128.3, None, None), (126.8, None, None), (113.0, None, None), (21.7, None, None)] | 9 | 7 | 7 |
10.1002_anie.201700417 | Cc1ccccc1-c1ccccc1 | 7 | 7 | [0.13890835 0.21347657 0.24384906 0.27050783] | [0.07677241 0.2730469 0.92237353 0.3199219 ] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.44 (m, 2H), 7.43-7.37 (m, 3H), 7.35-7.29 (m, 4H), 2.35 (s, 3H) | null | [('m', [], '2H', 7.5, 7.44), ('m', [], '3H', 7.43, 7.37), ('m', [], '4H', 7.35, 7.29), ('s', [], '3H', 2.35, 2.35)] | 12 | 8 | 12 |
10.1002_anie.201700417 | Cc1ccccc1-c1ccccc1 | 7 | 7 | [0.13890835 0.21347657 0.24384906 0.27050783] | [0.07677241 0.2730469 0.92237353 0.3199219 ] | 13C NMR | 100 MHz | CDCl3 | 142.0, 141.9, 135.4, 130.3, 129.8, 129.2, 128.1, 127.3, 126.8, 125.8, 20.5 | null | [(142.0, None, None), (141.9, None, None), (135.4, None, None), (130.3, None, None), (129.8, None, None), (129.2, None, None), (128.1, None, None), (127.3, None, None), (126.8, None, None), (125.8, None, None), (20.5, None, None)] | 13 | 11 | 11 |
10.1002_anie.201700417 | C/C=C/c1ccccc1 | 7 | 7 | [0.13890835 0.42539065 0.26649417 0.4636719 ] | [0.07622009 0.46484379 0.92347821 0.52265629] | 1H NMR | 400 MHz | CDCl3 | 7.35 (d, J = 8.5 Hz, 2H), 7.30 (t, J = 7.6 Hz, 2H), 7.20 (t, J = 7.1 Hz, 1H), 6.42 (dq, J = 15.8, 1.4 Hz, 1H), 6.25 (dq, J = 15.7, 6.5 Hz, 1H), 1.90 (dd, J = 6.5, 1.6 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.35, 7.35), ('t', ['7.6Hz'], '2H', 7.3, 7.3), ('t', ['7.1Hz'], '1H', 7.2, 7.2), ('dq', ['15.8Hz', '1.4Hz'], '1H', 6.42, 6.42), ('dq', ['15.7Hz', '6.5Hz'], '1H', 6.25, 6.25), ('dd', ['6.5Hz', '1.6Hz'], '3H', 1.9, 1.9)] | 10 | 6 | 10 |
10.1002_anie.201700417 | C/C=C/c1ccccc1 | 7 | 7 | [0.13890835 0.42539065 0.26649417 0.4636719 ] | [0.07622009 0.46484379 0.92347821 0.52265629] | 13C NMR | 100 MHz | CDCl3 | 137.9, 131.0, 128.5, 126.7, 125.8, 125.7, 18.5 | null | [(137.9, None, None), (131.0, None, None), (128.5, None, None), (126.7, None, None), (125.8, None, None), (125.7, None, None), (18.5, None, None)] | 9 | 7 | 7 |
10.1002_anie.201700417 | C(=C/c1cccs1)\c1ccccc1 | 7 | 7 | [0.1386322 0.53789065 0.28085448 0.5933594 ] | [0.07677241 0.5964844 0.92182129 0.65507815] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 7.6 Hz, 2H), 7.40 (d, J = 7.0 Hz, 2H), 7.33-7.26 (m, 2H), 7.24 (d, J = 5.1 Hz, 1H), 7.12 (d, J = 3.6 Hz, 1H), 7.06 (dd, J = 5.1, 3.6 Hz, 1H), 7.00 (d, J = 16.1 Hz, 1H) | null | [('d', ['7.6Hz'], '2H', 7.52, 7.52), ('d', ['7.0Hz'], '2H', 7.4, 7.4), ('m', [], '2H', 7.33, 7.26), ('d', ['5.1Hz'], '1H', 7.24, 7.24), ('d', ['3.6Hz'], '1H', 7.12, 7.12), ('dd', ['5.1Hz', '3.6Hz'], '1H', 7.06, 7.06), ('d', ['16.1Hz'], '1H', 7.0, 7.0)] | 10 | 8 | 10 |
10.1002_anie.201700417 | C(=C/c1cccs1)\c1ccccc1 | 7 | 7 | [0.1386322 0.53789065 0.28085448 0.5933594 ] | [0.07677241 0.5964844 0.92182129 0.65507815] | 13C NMR | 101 MHz | CDCl3 | 142.92, 136.99, 128.76, 128.36, 127.66, 126.36, 126.20, 124.40, 121.83 | null | [(142.92, None, None), (136.99, None, None), (128.76, None, None), (128.36, None, None), (127.66, None, None), (126.36, None, None), (126.2, None, None), (124.4, None, None), (121.83, None, None)] | 12 | 10 | 9 |
10.1002_anie.201700417 | C(=C/c1ccccc1)\c1ccccc1 | 7 | 7 | [0.13918451 0.66640626 0.28941541 0.73046882] | [0.07622009 0.73359379 0.92126895 0.78046879] | 1H NMR | 400 MHz | CDCl3 | 7.56 (d, J = 7.0 Hz, 4H), 7.40 (t, J = 8.4 Hz, 4H), 7.31 (t, J = 7.1 Hz, 2H), 7.16 (s, 2H) | null | [('d', ['7.0Hz'], '4H', 7.56, 7.56), ('t', ['8.4Hz'], '4H', 7.4, 7.4), ('t', ['7.1Hz'], '2H', 7.31, 7.31), ('s', [], '2H', 7.16, 7.16)] | 12 | 4 | 12 |
10.1002_anie.201700417 | C(=C/c1ccccc1)\c1ccccc1 | 7 | 7 | [0.13918451 0.66640626 0.28941541 0.73046882] | [0.07622009 0.73359379 0.92126895 0.78046879] | 13C NMR | 101 MHz | CDCl3 | 137.34, 128.73, 128.71, 127.67, 126.55 | null | [(137.34, None, None), (128.73, None, None), (128.71, None, None), (127.67, None, None), (126.55, None, None)] | 14 | 5 | 5 |
10.1002_anie.201700417 | Cc1ccc2c(c1)Cc1ccccc1-2 | 8 | 8 | [0.13918451 0.08789063 0.3032234 0.12675782] | [0.07732473 0.12949219 0.92347821 0.18808594] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 7.5 Hz, 1H), 7.74 (d, J = 7.7 Hz, 1H), 7.58 (d, J = 7.4 Hz, 1H), 7.45-7.40 (m, 2H), 7.34 (td, J = 7.4 , 1.1 Hz, 1H), 7.25 (dd, J = 7.7, 0.6 Hz, 1H), 3.91 (s, 2H), 2.50 (s, 3H) | null | [('d', ['7.5Hz'], '1H', 7.81, 7.81), ('d', ['7.7Hz'], '1H', 7.74, 7.74), ('d', ['7.4Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.45, 7.4), ('td', ['7.4Hz', '1.1Hz'], '1H', 7.34, 7.34), ('dd', ['7.7Hz', '0.6Hz'], '1H', 7.25, 7.25), ('s', [], '2H', 3.91, 3.91), ('s', [], '3H', 2.5, 2.5)] | 12 | 9 | 12 |
10.1002_anie.201700417 | Cc1ccc2c(c1)Cc1ccccc1-2 | 8 | 8 | [0.13918451 0.08789063 0.3032234 0.12675782] | [0.07732473 0.12949219 0.92347821 0.18808594] | 13C NMR | 100 MHz | CDCl3 | 143.5, 143.1, 141.9, 139.1, 136.6, 127.6, 126.7, 126.3, 125.8, 125.0, 119.6, 119.6, 36.8, 21.7 | null | [(143.5, None, None), (143.1, None, None), (141.9, None, None), (139.1, None, None), (136.6, None, None), (127.6, None, None), (126.7, None, None), (126.3, None, None), (125.8, None, None), (125.0, None, None), (119.6, None, None), (119.6, None, None), (36.8, None, None), (21.7, None, None)] | 14 | 14 | 14 |
10.1002_anie.201700417 | CCCCc1ccc(C2CO2)cc1 | 8 | 8 | [0.13807988 0.20156251 0.31482213 0.24843751] | [0.07732473 0.25078126 0.92347821 0.30859375] | 1H NMR | 400 MHz | CDCl3 | 7.22-7.13 (m, 4H), 3.84 (dd, J = 4.1, 2.6 Hz, 1H), 3.13 (dd, J = 5.5, 4.1 Hz, 1H), 2.82 (dd, J = 5.5, 2.6 Hz, 1H), 2.61 (t, J = 7.6 Hz, 2H), 1.66-1.51 (m, 2H), 1.35 (h, J = 7.3 Hz, 2H), 0.93 (t, J = 7.3 Hz, 3H) | null | [('m', [], '4H', 7.22, 7.13), ('dd', ['4.1Hz', '2.6Hz'], '1H', 3.84, 3.84), ('dd', ['5.5Hz', '4.1Hz'], '1H', 3.13, 3.13), ('dd', ['5.5Hz', '2.6Hz'], '1H', 2.82, 2.82), ('t', ['7.6Hz'], '2H', 2.61, 2.61), ('m', [], '2H', 1.66, 1.51), ('hept', ['7.3Hz'], '2H', 1.35, 1.35), ('t', ['7.3Hz'], '3H', 0.93, 0.93)] | 16 | 8 | 16 |
10.1002_anie.201700417 | CCCCc1ccc(C2CO2)cc1 | 8 | 8 | [0.13807988 0.20156251 0.31482213 0.24843751] | [0.07732473 0.25078126 0.92347821 0.30859375] | 13C NMR | 101 MHz | CDCl3 | 145.72, 137.36, 131.22, 128.12, 55.02, 53.73, 38.02, 36.26, 24.97, 16.59 | null | [(145.72, None, None), (137.36, None, None), (131.22, None, None), (128.12, None, None), (55.02, None, None), (53.73, None, None), (38.02, None, None), (36.26, None, None), (24.97, None, None), (16.59, None, None)] | 12 | 10 | 10 |
10.1002_anie.201700417 | Cc1ccc(CO)cc1 | 8 | 8 | [0.1201295 0.34609376 0.26925577 0.38398438] | [0.07622009 0.38671879 0.92016427 0.43515627] | 1H NMR | 400 MHz | CDCl3 | 7.25 (d, J = 7.9 Hz, 2H), 7.17 (d, J = 7.9 Hz, 2H), 4.63 (s, 2H), 2.36 (s, 3H), 1.90 (s, 1H) | null | [('d', ['7.9Hz'], '2H', 7.25, 7.25), ('d', ['7.9Hz'], '2H', 7.17, 7.17), ('s', [], '2H', 4.63, 4.63), ('s', [], '3H', 2.36, 2.36), ('s', [], '1H', 1.9, 1.9)] | 10 | 5 | 10 |
10.1002_anie.201700417 | Cc1ccc(CO)cc1 | 8 | 8 | [0.1201295 0.34609376 0.26925577 0.38398438] | [0.07622009 0.38671879 0.92016427 0.43515627] | 13C NMR | 100 MHz | CDCl3 | 137.9, 137.3, 129.2, 127.1, 65.2, 21.1 | null | [(137.9, None, None), (137.3, None, None), (129.2, None, None), (127.1, None, None), (65.2, None, None), (21.1, None, None)] | 8 | 6 | 6 |
10.1002_anie.201700417 | CCCCc1ccc(CO)cc1 | 8 | 8 | [0.11847253 0.43632815 0.29493861 0.47460941] | [0.07566777 0.47734378 0.92237353 0.53515629] | 1H NMR | 400 MHz | CDCl3 | 7.27 (d, J = 8.1 Hz, 2H), 7.18 (d, J = 8.0 Hz, 2H), 4.62 (s, 2H), 2.69-2.57 (m, 2H), 2.12 (s, 1H), 1.71-1.53 (m, 2H), 1.38 (m, 2H), 0.95 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.1Hz'], '2H', 7.27, 7.27), ('d', ['8.0Hz'], '2H', 7.18, 7.18), ('s', [], '2H', 4.62, 4.62), ('m', [], '2H', 2.69, 2.57), ('s', [], '1H', 2.12, 2.12), ('m', [], '2H', 1.71, 1.53), ('m', [], '2H', 1.38, 1.38), ('t', ['7.3Hz'], '3H', 0.95, 0.95)] | 16 | 8 | 16 |
10.1002_anie.201700417 | CCCCc1ccc(CO)cc1 | 8 | 8 | [0.11847253 0.43632815 0.29493861 0.47460941] | [0.07566777 0.47734378 0.92237353 0.53515629] | 13C NMR | 101 MHz | CDCl3 | 142.47 , 138.24, 128.67, 127.19, 65.25, 35.44, 33.77, 22.44, 14.04 | null | [(142.47, None, None), (138.24, None, None), (128.67, None, None), (127.19, None, None), (65.25, None, None), (35.44, None, None), (33.77, None, None), (22.44, None, None), (14.04, None, None)] | 11 | 9 | 9 |
10.1002_anie.201700417 | Oc1ccc(-c2ccccc2)cc1 | 8 | 8 | [0.13918451 0.69531257 0.28251142 0.75937506] | [0.07622009 0.76171882 0.9190597 0.80781254] | 1H NMR | 400 MHz | DMSO-d6 | 8.99 (s, 1H), 7.49-7.42 (m, 2H), 7.40-7.28 (m, 4H), 7.23-7.15 (m, 1H), 6.89-6.78 (m, 2H) | null | [('s', [], '1H', 8.99, 8.99), ('m', [], '2H', 7.49, 7.42), ('m', [], '4H', 7.4, 7.28), ('m', [], '1H', 7.23, 7.15), ('m', [], '2H', 6.89, 6.78)] | 10 | 6 | 10 |
10.1002_anie.201700417 | Oc1ccc(-c2ccccc2)cc1 | 8 | 8 | [0.13918451 0.69531257 0.28251142 0.75937506] | [0.07622009 0.76171882 0.9190597 0.80781254] | 13C NMR | 101 MHz | DMSO-d6 | 157.03, 140.83, 131.85, 128.61, 127.84, 126.26, 117.40, 115.80 | null | [(157.03, None, None), (140.83, None, None), (131.85, None, None), (128.61, None, None), (127.84, None, None), (126.26, None, None), (117.4, None, None), (115.8, None, None)] | 12 | 8 | 8 |
10.1002_anie.201700417 | CCCCc1csc2ccccc12 | 9 | 9 | [0.13918451 0.08984376 0.25627624 0.14472657] | [0.07622009 0.14687501 0.92126895 0.20585939] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 7.5 Hz, 1H), 7.80 (d, J = 7.3 Hz, 1H), 7.48-7.35 (m, 2H), 7.11 (s, 1H), 2.90 (d, J = 6.7 Hz, 2H), 1.79 (ddd, J = 15.3, 8.2, 6.9 Hz, 2H), 1.49 (dt, J = 14.7, 7.4 Hz, 2H), 1.03 (t, J = 7.4 Hz, 3H) | null | [('d', ['7.5Hz'], '1H', 7.9, 7.9), ('d', ['7.3Hz'], '1H', 7.8, 7.8), ('m', [], '2H', 7.48, 7.35), ('s', [], '1H', 7.11, 7.11), ('d', ['6.7Hz'], '2H', 2.9, 2.9), ('ddd', ['15.3Hz', '8.2Hz', '6.9Hz'], '2H', 1.79, 1.79), ('dt', ['14.7Hz', '7.4Hz'], '2H', 1.49, 1.49), ('t', ['7.4Hz'], '3H', 1.03, 1.03)] | 14 | 9 | 14 |
10.1002_anie.201700417 | CCCCc1csc2ccccc12 | 9 | 9 | [0.13918451 0.08984376 0.25627624 0.14472657] | [0.07622009 0.14687501 0.92126895 0.20585939] | 13C NMR | 101 MHz | CDCl3 | 140.63, 139.28, 137.32, 124.17, 123.84, 122.97, 121.85, 120.92, 31.45, 28.41, 22.79, 14.10 | null | [(140.63, None, None), (139.28, None, None), (137.32, None, None), (124.17, None, None), (123.84, None, None), (122.97, None, None), (121.85, None, None), (120.92, None, None), (31.45, None, None), (28.41, None, None), (22.79, None, None), (14.1, None, None)] | 12 | 12 | 12 |
10.1002_anie.201700417 | CCCCc1ccsc1 | 9 | 9 | [0.13946068 0.38300782 0.18143696 0.47343753] | [0.07566777 0.47578129 0.92403055 0.52265629] | 1H NMR | 400 MHz | CDCl3 | 7.26 (dd, J = 4.9, 2.9 Hz, 1H), 6.96 (dd, J = 8.1, 3.4 Hz, 2H), 2.67 (t, J = 7.7 Hz, 2H), 1.71-1.59 (m, 2H), 1.40 (h, J = 7.3 Hz, 2H), 0.97 (t, J = 7.4 Hz, 3H) | null | [('dd', ['4.9Hz', '2.9Hz'], '1H', 7.26, 7.26), ('dd', ['8.1Hz', '3.4Hz'], '2H', 6.96, 6.96), ('t', ['7.7Hz'], '2H', 2.67, 2.67), ('m', [], '2H', 1.71, 1.59), ('hept', ['7.3Hz'], '2H', 1.4, 1.4), ('t', ['7.4Hz'], '3H', 0.97, 0.97)] | 12 | 7 | 12 |
10.1002_anie.201700417 | CCCCc1ccsc1 | 9 | 9 | [0.13946068 0.38300782 0.18143696 0.47343753] | [0.07566777 0.47578129 0.92403055 0.52265629] | 13C NMR | 101 MHz | CDCl3 | 143.21, 128.30, 125.04, 119.78, 32.75, 30.00, 22.43, 13.96 | null | [(143.21, None, None), (128.3, None, None), (125.04, None, None), (119.78, None, None), (32.75, None, None), (30.0, None, None), (22.43, None, None), (13.96, None, None)] | 8 | 8 | 8 |
10.1002_anie.201700417 | CC(C)[Si](C(C)C)(C(C)C)n1cc(CCCC)cc1 | 9 | 9 | [0.14028915 0.53593753 0.28969158 0.60781255] | [0.07566777 0.61093756 0.92347821 0.66718754] | 1H NMR | 400 MHz | CDCl3 | 6.69 (t, J = 2.2 Hz, 1H), 6.52 (s, 1H), 6.15 (s, 1H), 2.49 (t, J = 7.7 Hz, 2H), 1.63-1.50 (m, 2H), 1.49-1.29 (m, 5H), 1.09 (d, J = 7.5 Hz, 18H), 0.92 (t, J = 7.4 Hz, 3H) | null | [('t', ['2.2Hz'], '1H', 6.69, 6.69), ('s', [], '1H', 6.52, 6.52), ('s', [], '1H', 6.15, 6.15), ('t', ['7.7Hz'], '2H', 2.49, 2.49), ('m', [], '2H', 1.63, 1.5), ('m', [], '5H', 1.49, 1.29), ('d', ['7.5Hz'], '18H', 1.09, 1.09), ('t', ['7.4Hz'], '3H', 0.92, 0.92)] | 33 | 9 | 33 |
10.1002_anie.201700417 | CC(C)[Si](C(C)C)(C(C)C)n1cc(CCCC)cc1 | 9 | 9 | [0.14028915 0.53593753 0.28969158 0.60781255] | [0.07566777 0.61093756 0.92347821 0.66718754] | 13C NMR | 101 MHz | CDCl3 | 126.37, 123.86, 120.98, 110.57, 33.24, 26.71, 22.53, 17.88, 14.02, 11.69 | null | [(126.37, None, None), (123.86, None, None), (120.98, None, None), (110.57, None, None), (33.24, None, None), (26.71, None, None), (22.53, None, None), (17.88, None, None), (14.02, None, None), (11.69, None, None)] | 17 | 10 | 10 |
10.1002_anie.201700417 | CC(C)[Si](C(C)C)(C(C)C)n1cc(-c2ccccc2)cc1 | 9 | 9 | [0.13946068 0.68203126 0.20684366 0.78046879] | [0.07622009 0.78359376 0.92126895 0.84140631] | 1H NMR | 400 MHz | CDCl3 | 7.57 (dd, J = 8.2, 1.3 Hz, 2H), 7.34 (t, J = 7.7 Hz, 2H), 7.17 (t, J = 6.7 Hz, 1H), 7.08 (t, J = 1.8 Hz, 1H), 6.82 (t, J = 2.4 Hz, 1H), 6.63 (dd, J = 2.8, 1.5 Hz, 1H), 1.59-1.41 (m, 3H), 1.15 (d, J = 7.5 Hz, 18H) | null | [('dd', ['8.2Hz', '1.3Hz'], '2H', 7.57, 7.57), ('t', ['7.7Hz'], '2H', 7.34, 7.34), ('t', ['6.7Hz'], '1H', 7.17, 7.17), ('t', ['1.8Hz'], '1H', 7.08, 7.08), ('t', ['2.4Hz'], '1H', 6.82, 6.82), ('dd', ['2.8Hz', '1.5Hz'], '1H', 6.63, 6.63), ('m', [], '3H', 1.59, 1.41), ('d', ['7.5Hz'], '18H', 1.15, 1.15)] | 29 | 8 | 29 |
10.1002_anie.201700417 | CC(C)[Si](C(C)C)(C(C)C)n1cc(-c2ccccc2)cc1 | 9 | 9 | [0.13946068 0.68203126 0.20684366 0.78046879] | [0.07622009 0.78359376 0.92126895 0.84140631] | 13C NMR | 101 MHz | CDCl3 | 138.68, 131.19, 129.43, 127.93, 127.88, 127.82, 123.22, 111.27, 20.50, 14.35 | null | [(138.68, None, None), (131.19, None, None), (129.43, None, None), (127.93, None, None), (127.88, None, None), (127.82, None, None), (123.22, None, None), (111.27, None, None), (20.5, None, None), (14.35, None, None)] | 19 | 10 | 10 |
10.1002_anie.201700417 | c1ccc(-c2ccoc2)cc1 | 10 | 10 | [0.13918451 0.08984376 0.20656749 0.17031251] | [0.07511545 0.17246094 0.92126895 0.21933594] | 1H NMR | 400 MHz | CDCl3 | 7.76 (s, 1H), 7.57-7.48 (m, 3H), 7.40 (t, J = 7.6 Hz, 2H), 7.29 (t, J = 7.4 Hz, 1H), 6.73 (s, 1H) | null | [('s', [], '1H', 7.76, 7.76), ('m', [], '3H', 7.57, 7.48), ('t', ['7.6Hz'], '2H', 7.4, 7.4), ('t', ['7.4Hz'], '1H', 7.29, 7.29), ('s', [], '1H', 6.73, 6.73)] | 8 | 6 | 8 |
10.1002_anie.201700417 | c1ccc(-c2ccoc2)cc1 | 10 | 10 | [0.13918451 0.08984376 0.20656749 0.17031251] | [0.07511545 0.17246094 0.92126895 0.21933594] | 13C NMR | 101 MHz | CDCl3 | 143.67, 138.48, 132.41, 128.82, 127.01, 126.46, 125.88, 108.86 | null | [(143.67, None, None), (138.48, None, None), (132.41, None, None), (128.82, None, None), (127.01, None, None), (126.46, None, None), (125.88, None, None), (108.86, None, None)] | 10 | 8 | 8 |
10.1002_anie.201700417 | Cn1ccc2cc(-c3ccccc3)ccc21 | 10 | 10 | [0.13918451 0.23046877 0.28057831 0.3042969 ] | [0.07732473 0.30683594 0.92237353 0.36542969] | 1H NMR | 400 MHz | CDCl3 | 7.89 (s, 1H), 7.77-7.63 (m, 2H), 7.56-7.45 (m, 3H), 7.41 (d, J = 8.5 Hz, 1H), 7.34 (t, J = 7.4 Hz, 1H), 7.11 (d, J = 3.1 Hz, 1H), 6.58 (t, J = 2.5 Hz, 1H), 3.84 (s, 3H) | null | [('s', [], '1H', 7.89, 7.89), ('m', [], '2H', 7.77, 7.63), ('m', [], '3H', 7.56, 7.45), ('d', ['8.5Hz'], '1H', 7.41, 7.41), ('t', ['7.4Hz'], '1H', 7.34, 7.34), ('d', ['3.1Hz'], '1H', 7.11, 7.11), ('t', ['2.5Hz'], '1H', 6.58, 6.58), ('s', [], '3H', 3.84, 3.84)] | 13 | 9 | 13 |
10.1002_anie.201700417 | COc1ccc(-c2cccc([Fe]c3ccccc3)c2)cc1 | 10 | 10 | [0.140013 0.38984376 0.26815112 0.45312504] | [0.13807988 0.45625001 0.63240586 0.46718751] | 1H NMR | 400 MHz | CDCl3 | 7.41 (d, J = 8.7 Hz, 2H), 6.85 (d, J = 8.7 Hz, 2H), 4.57 (t, J = 1.9 Hz, 2H), 4.27 (t, J = 1.9 Hz, 2H), 4.04 (s, 5H), 3.83 (s, 3H) | null | [('d', ['8.7Hz'], '2H', 7.41, 7.41), ('d', ['8.7Hz'], '2H', 6.85, 6.85), ('t', ['1.9Hz'], '2H', 4.57, 4.57), ('t', ['1.9Hz'], '2H', 4.27, 4.27), ('s', [], '5H', 4.04, 4.04), ('s', [], '3H', 3.83, 3.83)] | 16 | 10 | 16 |
10.1002_anie.201700417 | S(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1)(N)(=O)=O | 12 | 12 | [0.08001729 0.46250002 0.30377574 0.56875001] | [0.07787705 0.57109378 0.92071661 0.65234375] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 8.7 Hz, 2H), 7.51 (d, J = 8.5 Hz, 2H), 7.43 (d, J = 8.7 Hz, 2H), 7.10 (d, J = 8.5 Hz, 2H), 6.77 (s, 1H), 5.33 (s, 2H) | null | [('d', ['8.7Hz'], '2H', 7.9, 7.9), ('d', ['8.5Hz'], '2H', 7.51, 7.51), ('d', ['8.7Hz'], '2H', 7.43, 7.43), ('d', ['8.5Hz'], '2H', 7.1, 7.1), ('s', [], '1H', 6.77, 6.77), ('s', [], '2H', 5.33, 5.33)] | 11 | 6 | 11 |
10.1002_anie.201700417 | S(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1)(N)(=O)=O | 12 | 12 | [0.08001729 0.46250002 0.30377574 0.56875001] | [0.07787705 0.57109378 0.92071661 0.65234375] | 13C NMR | 100 MHz | CDCl3 | 144.2 (q, JC-F = 38.7 Hz), 144.0, 142.1, 141.8, 132.4, 130.3, 127.6, 127.4, 125.6, 124.1, 120.9 (q, JC-F = 269.3 Hz), 106.7 (q, JC-F = 1.6 Hz) | null | [(144.2, 'q', 38.7), (144.0, None, None), (142.1, None, None), (141.8, None, None), (132.4, None, None), (130.3, None, None), (127.6, None, None), (127.4, None, None), (125.6, None, None), (124.1, None, None), (120.9, 'q', 269.3), (106.7, 'q', 1.6)] | 16 | 12 | 12 |
10.1002_anie.201700417 | S(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1)(N)(=O)=O | 12 | 12 | [0.08001729 0.46250002 0.30377574 0.56875001] | [0.07787705 0.57109378 0.92071661 0.65234375] | 19F NMR | 376 MHz | CDCl3 | -62.43 (s, 3F) | null | [(-62.43, 's', None)] | 3 | 1 | 1 |
10.1002_anie.201800490 | CCCOc1c(OCCC)c2ccc(Br)cc2c2cc(Br)ccc12 | 0 | 0 | [0.33194403 0.69843754 0.45676825 0.80468757] | [0.093342 0.52968751 0.50261078 0.54218754] | 1H NMR | 500 MHz | CDCl3 | 8.65 (d, J = 1.8 Hz, 2H), 8.11 (d, J = 8.7 Hz, 2H), 7.71 (dd, J = 8.7, 1.8 Hz, 2H), 4.16 (t, J = 6.7 Hz, 4H), 1.91 (h, J = 7.3 Hz, 4H), 1.12 (t, J = 7.3 Hz, 6H) | null | [('d', ['1.8Hz'], '2H', 8.65, 8.65), ('d', ['8.7Hz'], '2H', 8.11, 8.11), ('dd', ['8.7Hz', '1.8Hz'], '2H', 7.71, 7.71), ('t', ['6.7Hz'], '4H', 4.16, 4.16), ('hept', ['7.3Hz'], '4H', 1.91, 1.91), ('t', ['7.3Hz'], '6H', 1.12, 1.12)] | 20 | 6 | 20 |
10.1002_anie.201800490 | CCCOc1c(OCCC)c2ccc(Br)cc2c2cc(Br)ccc12 | 0 | 0 | [0.33194403 0.69843754 0.45676825 0.80468757] | [0.093342 0.52968751 0.50261078 0.54218754] | 13C NMR | 150 MHz | CDCl3 | 143.3, 130.6, 129.0, 128.9, 125.5, 124.4, 120.5, 75.4, 23.8, 10.9 | null | [(143.3, None, None), (130.6, None, None), (129.0, None, None), (128.9, None, None), (125.5, None, None), (124.4, None, None), (120.5, None, None), (75.4, None, None), (23.8, None, None), (10.9, None, None)] | 20 | 10 | 10 |
10.1002_anie.201800490 | CCCOc1c(OCCC)c2ccc(-c3ccncc3)cc2c2cc(-c3ccncc3)ccc12 | 1 | 1 | [0.1839224 0.44101565 0.34575201 0.55585942] | [0.09113272 0.26875001 0.90469937 0.42421876] | 1H NMR | 600 MHz | CD3CN | 9.18 (d, J = 1.8 Hz, 2H, Hc), 8.73-8.70 (m, 4H, He), 8.39 (d, J = 8.5 Hz, 2H, Ha), 8.03 (dd, J = 8.5, 1.8 Hz, 2H, Hb), 7.90-7.87 (m, 4H, Hd), 4.23 (t, J = 6.6 Hz, 4H, N-CH2), 1.99-1.93 (m, 4H, CH2), 1.15 (t, J = 7.4 Hz, 6H, CH3) | null | [('d', ['1.8Hz'], '2H', 9.18, 9.18), ('m', [], '4H', 8.73, 8.7), ('d', ['8.5Hz'], '2H', 8.39, 8.39), ('dd', ['8.5Hz', '1.8Hz'], '2H', 8.03, 8.03), ('m', [], '4H', 7.9, 7.87), ('t', ['6.6Hz'], '4H', 4.23, 4.23), ('m', [], '4H', 1.99, 1.93), ('t', ['7.4Hz'], '6H', 1.15, 1.15)] | 28 | 8 | 28 |
10.1002_anie.201800490 | CCCOc1c(OCCC)c2ccc(-c3ccncc3)cc2c2cc(-c3ccncc3)ccc12 | 1 | 1 | [0.1839224 0.44101565 0.34575201 0.55585942] | [0.09113272 0.26875001 0.90469937 0.42421876] | 13C NMR | 150 MHz | CD3CN | 150.9, 148.3, 144.3, 136.0, 130.8, 129.4, 126.5, 123.9, 122.5, 122.4, 75.7, 24.0, 10.7 | null | [(150.9, None, None), (148.3, None, None), (144.3, None, None), (136.0, None, None), (130.8, None, None), (129.4, None, None), (126.5, None, None), (123.9, None, None), (122.5, None, None), (122.4, None, None), (75.7, None, None), (24.0, None, None), (10.7, None, None)] | 30 | 13 | 13 |
10.1002_anie.201800490 | CCCCCCOc1c(OCCCCCC)c2ccc(-c3ccncc3)cc2c2cc(-c3ccncc3)ccc12 | 2 | 2 | [0.09582744 0.65859376 0.28278759 0.81953129] | [0.09168504 0.48125003 0.90469937 0.65078126] | 1H NMR | 500 MHz | CD3CN | 9.18 (d, J = 1.8 Hz, 2H, Hc), 8.77-8.66 (m, 4H, He), 8.38 (d, J = 8.5 Hz, 2H, Ha), 8.03 (dd, J = 8.5, 1.8 Hz, 2H, Hb), 7.93-7.85 (m, 4H, Hd), 4.25 (t, J = 6.6 Hz, 4H, CH2), 1.92-1.89 (m, 4H, CH2), 1.67-1.55 (m, 4H, CH2), 1.48-1.33 (m, 8H), 2 x CH2), 0.98-0.89 (m, 6H, CH3) | null | [('d', ['1.8Hz'], '2H', 9.18, 9.18), ('m', [], '4H', 8.77, 8.66), ('d', ['8.5Hz'], '2H', 8.38, 8.38), ('dd', ['8.5Hz', '1.8Hz'], '2H', 8.03, 8.03), ('m', [], '4H', 7.93, 7.85), ('t', ['6.6Hz'], '4H', 4.25, 4.25), ('m', [], '4H', 1.92, 1.89), ('m', [], '4H', 1.67, 1.55), ('m', [], '8H', 1.48, 1.33), ('m', [], '6H', 0.98... | 40 | 11 | 40 |
10.1002_anie.201800490 | CCCCCCOc1c(OCCCCCC)c2ccc(-c3ccncc3)cc2c2cc(-c3ccncc3)ccc12 | 2 | 2 | [0.09582744 0.65859376 0.28278759 0.81953129] | [0.09168504 0.48125003 0.90469937 0.65078126] | 13C NMR | 150 MHz | CD3CN | 151.3, 148.6, 144.6,136.4, 131.2, 129.8, 126.9, 124.3, 122.9, 122.8, 74.6, 32.4, 31.1, 26.6, 23.3, 14.3 | null | [(151.3, None, None), (148.6, None, None), (144.6, None, None), (136.4, None, None), (131.2, None, None), (129.8, None, None), (126.9, None, None), (124.3, None, None), (122.9, None, None), (122.8, None, None), (74.6, None, None), (32.4, None, None), (31.1, None, None), (26.6, None, None), (23.3, None, None), (14.3, No... | 36 | 16 | 16 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2ccccc2)CC(=O)S3)cc1 | 2 | 2 | [0.15078323 0.22109376 0.29714789 0.30703126] | [0.14857395 0.34570316 0.84891508 0.55273441] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.14 (m, 9H), 7.05-6.97 (m, 4H), 6.94-6.90 (m, 1H), 5.18 (s, 2H), 4.59 (t, J = 5.6 Hz, 1H), 3.20-3.10 (m, 2H) | null | [('m', [], '9H', 7.23, 7.14), ('m', [], '4H', 7.05, 6.97), ('m', [], '1H', 6.94, 6.9), ('s', [], '2H', 5.18, 5.18), ('t', ['5.6Hz'], '1H', 4.59, 4.59), ('m', [], '2H', 3.2, 3.1)] | 19 | 13 | 19 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2ccccc2)CC(=O)S3)cc1 | 2 | 2 | [0.15078323 0.22109376 0.29714789 0.30703126] | [0.14857395 0.34570316 0.84891508 0.55273441] | 13C NMR | 101 MHz | CDCl3 | 195.6, 141.2, 138.0, 136.6, 129.0, 128.0, 127.7, 127.4, 127.3, 126.8, 126.6, 121.8, 120.3, 118.3, 109.6, 109.5, 48.5, 47.7, 37.7 | null | [(195.6, None, None), (141.2, None, None), (138.0, None, None), (136.6, None, None), (129.0, None, None), (128.0, None, None), (127.7, None, None), (127.4, None, None), (127.3, None, None), (126.8, None, None), (126.6, None, None), (121.8, None, None), (120.3, None, None), (118.3, None, None), (109.6, None, None), (109... | 24 | 20 | 19 |
10.1002_adsc.201600726 | c1ccc(C2CC(=O)Sc3c2c2ccccc2n3CC=C)cc1 | 2 | 2 | [0.14277459 0.61250004 0.28969158 0.71875007] | [0.14691699 0.76093754 0.85167668 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.21-7.13 (m, 6H), 7.07-7.03 (m, 1H), 6.98-6.90 (m, 2H), 5.83 (ddd, J = 22.0, 10.2, 5.0 Hz, 1H), 5.11 (d, J = 10.3 Hz, 1H), 4.94 (d, J = 17.1 Hz, 1H), 4.58-4.55 (m, 3H), 3.19-3.08 (m, 2H) | null | [('m', [], '6H', 7.21, 7.13), ('m', [], '1H', 7.07, 7.03), ('m', [], '2H', 6.98, 6.9), ('ddd', ['22.0Hz', '10.2Hz', '5.0Hz'], '1H', 5.83, 5.83), ('d', ['10.3Hz'], '1H', 5.11, 5.11), ('d', ['17.1Hz'], '1H', 4.94, 4.94), ('m', [], '3H', 4.58, 4.55), ('m', [], '2H', 3.19, 3.08)] | 17 | 12 | 17 |
10.1002_adsc.201600726 | c1ccc(C2CC(=O)Sc3c2c2ccccc2n3CC=C)cc1 | 2 | 2 | [0.14277459 0.61250004 0.28969158 0.71875007] | [0.14691699 0.76093754 0.85167668 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 195.8, 141.2, 137.7, 132.3, 129.0, 127.6, 127.3, 127.0, 126.4, 121.6, 120.2, 118.2, 117.7, 109.4, 109.2, 48.5, 46.4, 37.6 | null | [(195.8, None, None), (141.2, None, None), (137.7, None, None), (132.3, None, None), (129.0, None, None), (127.6, None, None), (127.3, None, None), (127.0, None, None), (126.4, None, None), (121.6, None, None), (120.2, None, None), (118.2, None, None), (117.7, None, None), (109.4, None, None), (109.2, None, None), (48.... | 20 | 18 | 18 |
10.1002_adsc.201600726 | c1(C2CC(=O)Sc3c2c2ccccc2n3C)ccccc1 | 3 | 3 | [0.14967859 0.5730469 0.29493861 0.6589844 ] | [0.1474693 0.68593751 0.84836274 0.86953126] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.20 (m, 6H), 7.17-7.13 (m, 1H), 7.05-6.98 (m, 2H), 4.62 (t, J = 5.6 Hz, 1H), 3.64 (s, 3H), 3.64-3.14 (m, 2H) | null | [('m', [], '6H', 7.29, 7.2), ('m', [], '1H', 7.17, 7.13), ('m', [], '2H', 7.05, 6.98), ('t', ['5.6Hz'], '1H', 4.62, 4.62), ('s', [], '3H', 3.64, 3.64), ('m', [], '2H', 3.64, 3.14)] | 15 | 10 | 15 |
10.1002_adsc.201600726 | c1(C2CC(=O)Sc3c2c2ccccc2n3C)ccccc1 | 3 | 3 | [0.14967859 0.5730469 0.29493861 0.6589844 ] | [0.1474693 0.68593751 0.84836274 0.86953126] | 13C NMR | 101 MHz | CDCl3 | 195.8, 141.3, 138.2, 128.9, 127.6, 127.4, 127.3, 126.2, 121.5, 120.1, 118.1, 109.0, 108.9, 48.4, 37.5, 30.3 | null | [(195.8, None, None), (141.3, None, None), (138.2, None, None), (128.9, None, None), (127.6, None, None), (127.4, None, None), (127.3, None, None), (126.2, None, None), (121.5, None, None), (120.1, None, None), (118.1, None, None), (109.0, None, None), (108.9, None, None), (48.4, None, None), (37.5, None, None), (30.3,... | 18 | 16 | 16 |
10.1002_adsc.201600726 | c1ccc(C2CC(=O)Sc3[nH]c4ccccc4c32)cc1 | 4 | 4 | [0.14995474 0.08857423 0.29549095 0.17373048] | [0.14802163 0.20312502 0.84836274 0.38437502] | 1H NMR | 400 MHz | CDCl3 | 8.03 (s, 1H), 7.34-7.28 (m, 3H), 7.26-7.23 (m, 3H), 7.16-7.12 (m, 1H), 7.05-6.99 (m, 2H), 4.65 (t, J = 5.7 Hz, 1H), 3.29-3.20 (m, 2H) | null | [('s', [], '1H', 8.03, 8.03), ('m', [], '3H', 7.34, 7.28), ('m', [], '3H', 7.26, 7.23), ('m', [], '1H', 7.16, 7.12), ('m', [], '2H', 7.05, 6.99), ('t', ['5.7Hz'], '1H', 4.65, 4.65), ('m', [], '2H', 3.29, 3.2)] | 13 | 10 | 13 |
10.1002_adsc.201600726 | c1ccc(C2CC(=O)Sc3[nH]c4ccccc4c32)cc1 | 4 | 4 | [0.14995474 0.08857423 0.29549095 0.17373048] | [0.14802163 0.20312502 0.84836274 0.38437502] | 13C NMR | 101 MHz | CDCl3 | 196.0, 141.2, 137.2, 129.0, 127.7, 127.4, 126.6, 124.7, 122.1, 120.6, 118.2, 110.9, 110.3, 48.7, 37.6 | null | [(196.0, None, None), (141.2, None, None), (137.2, None, None), (129.0, None, None), (127.7, None, None), (127.4, None, None), (126.6, None, None), (124.7, None, None), (122.1, None, None), (120.6, None, None), (118.2, None, None), (110.9, None, None), (110.3, None, None), (48.7, None, None), (37.6, None, None)] | 17 | 15 | 15 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4c2SC(=O)CC4c2ccccc2)cc(Cl)cc3)cc1 | 5 | 5 | [0.15105939 0.09736329 0.33277251 0.18349611] | [0.14802163 0.22109376 0.84946742 0.45859377] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.13 (m, 6H), 7.09-7.00 (m, 6H), 6.96-6.93 (m, 1H), 5.17 (s, 2H), 4.56 (t, J = 5.5 Hz, 1H), 3.11 (d, J = 5.6 Hz, 2H) | null | [('m', [], '6H', 7.23, 7.13), ('m', [], '6H', 7.09, 7.0), ('m', [], '1H', 6.96, 6.93), ('s', [], '2H', 5.17, 5.17), ('t', ['5.5Hz'], '1H', 4.56, 4.56), ('d', ['5.6Hz'], '2H', 3.11, 3.11)] | 18 | 12 | 18 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4c2SC(=O)CC4c2ccccc2)cc(Cl)cc3)cc1 | 5 | 5 | [0.15105939 0.09736329 0.33277251 0.18349611] | [0.14802163 0.22109376 0.84946742 0.45859377] | 13C NMR | 101 MHz | CDCl3 | 195.2, 139.7, 138.0, 136.5, 133.1, 129.2, 129.02, 129.0, 128.0, 127.4, 126.8, 126.4, 121.9, 120.5, 118.0, 109.7, 108.9, 48.4, 47.7, 37.0 | null | [(195.2, None, None), (139.7, None, None), (138.0, None, None), (136.5, None, None), (133.1, None, None), (129.2, None, None), (129.02, None, None), (129.0, None, None), (128.0, None, None), (127.4, None, None), (126.8, None, None), (126.4, None, None), (121.9, None, None), (120.5, None, None), (118.0, None, None), (10... | 24 | 20 | 20 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4cc(Br)ccc24)C(c2ccccc2)CC(=O)S3)cc1 | 5 | 5 | [0.15133554 0.48359379 0.3322202 0.56796877] | [0.14802163 0.59687504 0.84946742 0.83359381] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.31 (m, 2H), 7.23-7.14 (m, 4H), 7.06-7.02 (m, 6H), 6.97-6.93 (m, 1H), 5.17 (s, 2H), 4.55 (t, J = 5.5 Hz, 1H), 3.11 (d, J = 5.6 Hz, 2H) | null | [('m', [], '2H', 7.33, 7.31), ('m', [], '4H', 7.23, 7.14), ('m', [], '6H', 7.06, 7.02), ('m', [], '1H', 6.97, 6.93), ('s', [], '2H', 5.17, 5.17), ('t', ['5.5Hz'], '1H', 4.55, 4.55), ('d', ['5.6Hz'], '2H', 3.11, 3.11)] | 18 | 12 | 18 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4cc(Br)ccc24)C(c2ccccc2)CC(=O)S3)cc1 | 5 | 5 | [0.15133554 0.48359379 0.3322202 0.56796877] | [0.14802163 0.59687504 0.84946742 0.83359381] | 13C NMR | 101 MHz | CDCl3 | 195.1, 140.2, 138.0, 136.5, 132.1, 129.4, 129.0, 128.0, 127.4, 126.8, 126.4, 121.9, 121.2, 120.5, 118.0, 109.7, 108.8, 48.3, 47.7, 37.0 | null | [(195.1, None, None), (140.2, None, None), (138.0, None, None), (136.5, None, None), (132.1, None, None), (129.4, None, None), (129.0, None, None), (128.0, None, None), (127.4, None, None), (126.8, None, None), (126.4, None, None), (121.9, None, None), (121.2, None, None), (120.5, None, None), (118.0, None, None), (109... | 24 | 20 | 20 |
10.1002_adsc.201600726 | COc1ccc2c(c1)c1c(n2Cc2ccccc2)SC(=O)CC1c1ccccc1 | 6 | 6 | [0.15133554 0.43671876 0.3507229 0.52109377] | [0.14802163 0.55156253 0.84946742 0.76015626] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.15 (m, 8H), 7.06-7.02 (m, 3H), 6.66 (d, J = 8.6 Hz, 1H), 6.31 (s, 1H), 5.13 (s, 2H), 4.54 (t, J = 5.4 Hz, 1H), 3.55 (s, 3H), 3.20-3.09 (m, 2H) | null | [('m', [], '8H', 7.23, 7.15), ('m', [], '3H', 7.06, 7.02), ('d', ['8.6Hz'], '1H', 6.66, 6.66), ('s', [], '1H', 6.31, 6.31), ('s', [], '2H', 5.13, 5.13), ('t', ['5.4Hz'], '1H', 4.54, 4.54), ('s', [], '3H', 3.55, 3.55), ('m', [], '2H', 3.2, 3.09)] | 21 | 13 | 21 |
10.1002_adsc.201600726 | COc1ccc2c(c1)c1c(n2Cc2ccccc2)SC(=O)CC1c1ccccc1 | 6 | 6 | [0.15133554 0.43671876 0.3507229 0.52109377] | [0.14802163 0.55156253 0.84946742 0.76015626] | 13C NMR | 101 MHz | CDCl3 | 195.7, 154.5, 141.1, 136.7, 133.2, 129.0, 127.9, 127.8, 127.5, 127.4, 126.9, 126.7, 111.6, 110.4, 109.1, 100.4, 55.7, 48.6, 47.9, 37.8 | null | [(195.7, None, None), (154.5, None, None), (141.1, None, None), (136.7, None, None), (133.2, None, None), (129.0, None, None), (127.9, None, None), (127.8, None, None), (127.5, None, None), (127.4, None, None), (126.9, None, None), (126.7, None, None), (111.6, None, None), (110.4, None, None), (109.1, None, None), (100... | 25 | 21 | 20 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4c(Br)cccc24)C(c2ccccc2)CC(=O)S3)cc1 | 6 | 7 | [0.14967859 0.78515632 0.29521478 0.86953126] | [0.14802163 0.09414063 0.85057205 0.30273439] | 13C NMR | 101 MHz | CDCl3 | 194.8, 141.0, 138.9, 136.0, 129.9, 129.1, 128.8, 128.1, 127.6, 127.0, 126.6, 125.0, 124.9, 122.7, 113.2, 110.0, 109.0, 48.2, 47.9, 36.3 | null | [(194.8, None, None), (141.0, None, None), (138.9, None, None), (136.0, None, None), (129.9, None, None), (129.1, None, None), (128.8, None, None), (128.1, None, None), (127.6, None, None), (127.0, None, None), (126.6, None, None), (125.0, None, None), (124.9, None, None), (122.7, None, None), (113.2, None, None), (110... | 24 | 20 | 20 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2ccc(F)cc2)CC(=O)S3)cc1 | 7 | 8 | [0.1502309 0.70078131 0.29493861 0.82734379] | [0.1474693 0.09375001 0.85278131 0.32851564] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.11 (m, 6H), 7.05-6.99 (m, 4H), 6.96 (d, J = 7.2 Hz, 1H), 6.93-6.87 (m, 2H), 5.18 (s, 2H), 4.58 (t, J = 5.5 Hz, 1H), 3.13 (d, J = 5.6 Hz, 2H) | null | [('m', [], '6H', 7.2, 7.11), ('m', [], '4H', 7.05, 6.99), ('d', ['7.2Hz'], '1H', 6.96, 6.96), ('m', [], '2H', 6.93, 6.87), ('s', [], '2H', 5.18, 5.18), ('t', ['5.5Hz'], '1H', 4.58, 4.58), ('d', ['5.6Hz'], '2H', 3.13, 3.13)] | 18 | 12 | 18 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2ccc(F)cc2)CC(=O)S3)cc1 | 7 | 8 | [0.1502309 0.70078131 0.29493861 0.82734379] | [0.1474693 0.09375001 0.85278131 0.32851564] | 13C NMR | 101 MHz | CDCl3 | 195.4, 162.1 (d, JC-F =246.4 Hz), 138.0, 136.9, 136.86, 136.5, 129.2, 129.15, 129.0, 128.0, 127.3, 126.8, 126.4, 121.9, 120.4, 118.1, 115.9 (d, JC-F =21.2 Hz), 109.5 (d, JC-F = 44.4 Hz), 48.6, 47.7, 36.9 | null | [(195.4, None, None), (162.1, 'd', 246.4), (138.0, None, None), (136.9, None, None), (136.86, None, None), (136.5, None, None), (129.2, None, None), (129.15, None, None), (129.0, None, None), (128.0, None, None), (127.3, None, None), (126.8, None, None), (126.4, None, None), (121.9, None, None), (120.4, None, None), (1... | 24 | 20 | 21 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2ccc(Cl)cc2)CC(=O)S3)cc1 | 8 | 8 | [0.1502309 0.36269533 0.29604326 0.48906253] | [0.14802163 0.52539066 0.84946742 0.73398443] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.13 (m, 6H), 7.09-7.00 (m, 6H), 6.96-6.93 (m, 1H), 5.17 (s, 2H), 4.56 (t, J = 5.5 Hz, 1H), 3.11 (d, J = 5.6 Hz, 2H) | null | [('m', [], '6H', 7.23, 7.13), ('m', [], '6H', 7.09, 7.0), ('m', [], '1H', 6.96, 6.93), ('s', [], '2H', 5.17, 5.17), ('t', ['5.5Hz'], '1H', 4.56, 4.56), ('d', ['5.6Hz'], '2H', 3.11, 3.11)] | 18 | 12 | 18 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2ccc(Cl)cc2)CC(=O)S3)cc1 | 8 | 8 | [0.1502309 0.36269533 0.29604326 0.48906253] | [0.14802163 0.52539066 0.84946742 0.73398443] | 13C NMR | 101 MHz | CDCl3 | 195.2, 139.7, 138.0, 136.5, 133.1, 129.2, 129.02, 129.0, 128.0, 127.4, 126.8, 126.4, 121.9, 120.5, 118.0, 109.7, 108.9, 48.4, 47.7, 37.0 | null | [(195.2, None, None), (139.7, None, None), (138.0, None, None), (136.5, None, None), (133.1, None, None), (129.2, None, None), (129.02, None, None), (129.0, None, None), (128.0, None, None), (127.4, None, None), (126.8, None, None), (126.4, None, None), (121.9, None, None), (120.5, None, None), (118.0, None, None), (10... | 24 | 20 | 20 |
10.1002_adsc.201600726 | Cc1ccc(C2CC(=O)Sc3c2c2ccccc2n3Cc2ccccc2)cc1 | 9 | 9 | [0.15050707 0.49921879 0.2977002 0.62578128] | [0.14802163 0.66250001 0.84836274 0.87031254] | 1H NMR | 400 MHz | CDCl3 | 7.21-7.10 (m, 4H), 7.05-6.98 (m, 8H), 6.93-6.89 (m, 1H), 5.14 (s, 2H), 4.53 (t, J = 5.6 Hz, 1H), 3.16-3.05 (m, 2H), 2.21 (s, 3H) | null | [('m', [], '4H', 7.21, 7.1), ('m', [], '8H', 7.05, 6.98), ('m', [], '1H', 6.93, 6.89), ('s', [], '2H', 5.14, 5.14), ('t', ['5.6Hz'], '1H', 4.53, 4.53), ('m', [], '2H', 3.16, 3.05), ('s', [], '3H', 2.21, 2.21)] | 21 | 13 | 21 |
10.1002_adsc.201600726 | Cc1ccc(C2CC(=O)Sc3c2c2ccccc2n3Cc2ccccc2)cc1 | 9 | 9 | [0.15050707 0.49921879 0.2977002 0.62578128] | [0.14802163 0.66250001 0.84836274 0.87031254] | 13C NMR | 101 MHz | CDCl3 | 195.7, 138.2, 138.0, 136.9, 136.7, 129.7, 129.0, 127.9, 127.5, 127.1, 126.8, 126.6, 121.7, 120.3, 118.3, 109.7, 109.6, 48.6, 47.7, 37.2, 21.2 | null | [(195.7, None, None), (138.2, None, None), (138.0, None, None), (136.9, None, None), (136.7, None, None), (129.7, None, None), (129.0, None, None), (127.9, None, None), (127.5, None, None), (127.1, None, None), (126.8, None, None), (126.6, None, None), (121.7, None, None), (120.3, None, None), (118.3, None, None), (109... | 25 | 21 | 21 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2ccc(OC)cc2)CC(=O)S3)cc1 | 10 | 10 | [0.15078323 0.09433594 0.305985 0.22324219] | [0.14857395 0.25859376 0.85112439 0.46718751] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.15 (m, 4H), 7.10-6.98 (m, 6H), 6.95-6.91 (m, 1H), 6.76-6.74 (m, 2H), 5.18 (s, 2H), 4.55 (t, J = 5.6 Hz, 1H), 3.69 (s, 3H), 3.17-3.08 (m, 2H) | null | [('m', [], '4H', 7.23, 7.15), ('m', [], '6H', 7.1, 6.98), ('m', [], '1H', 6.95, 6.91), ('m', [], '2H', 6.76, 6.74), ('s', [], '2H', 5.18, 5.18), ('t', ['5.6Hz'], '1H', 4.55, 4.55), ('s', [], '3H', 3.69, 3.69), ('m', [], '2H', 3.17, 3.08)] | 21 | 13 | 21 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2ccc(OC)cc2)CC(=O)S3)cc1 | 10 | 10 | [0.15078323 0.09433594 0.305985 0.22324219] | [0.14857395 0.25859376 0.85112439 0.46718751] | 13C NMR | 101 MHz | CDCl3 | 195.8, 158.9, 138.0, 136.7, 133.2, 129.0, 128.7, 128.0, 127.1, 126.8, 126.6, 121.8, 120.3, 118.3, 114.4, 109.9, 109.6, 55.4, 48.8, 47.7, 36.9 | null | [(195.8, None, None), (158.9, None, None), (138.0, None, None), (136.7, None, None), (133.2, None, None), (129.0, None, None), (128.7, None, None), (128.0, None, None), (127.1, None, None), (126.8, None, None), (126.6, None, None), (121.8, None, None), (120.3, None, None), (118.3, None, None), (114.4, None, None), (109... | 25 | 21 | 21 |
10.1002_adsc.201600726 | O(c1cccc(C2CC(=O)Sc3c2c2ccccc2n3Cc2ccccc2)c1)C | 10 | 10 | [0.1502309 0.49765627 0.29687175 0.62734376] | [0.14802163 0.66250001 0.84836274 0.84375007] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, J = 8.4 Hz, 1H), 7.22-7.14 (m, 6H), 7.07-7.03 (m, 3H), 6.99-6.95 (m, 1H), 6.56-6.52 (m, 2H), 5.22 (s, 2H), 5.05 (dd, J = 5.9, 4.2 Hz, 1H), 3.44 (s, 3H), 3.22-3.09 (m, 2H) | null | [('d', ['8.4Hz'], '1H', 7.39, 7.39), ('m', [], '6H', 7.22, 7.14), ('m', [], '3H', 7.07, 7.03), ('m', [], '1H', 6.99, 6.95), ('m', [], '2H', 6.56, 6.52), ('s', [], '2H', 5.22, 5.22), ('dd', ['5.9Hz', '4.2Hz'], '1H', 5.05, 5.05), ('s', [], '3H', 3.44, 3.44), ('m', [], '2H', 3.22, 3.09)] | 21 | 15 | 21 |
10.1002_adsc.201600726 | O(c1cccc(C2CC(=O)Sc3c2c2ccccc2n3Cc2ccccc2)c1)C | 10 | 10 | [0.1502309 0.49765627 0.29687175 0.62734376] | [0.14802163 0.66250001 0.84836274 0.84375007] | 13C NMR | 101 MHz | CDCl3 | 194.8, 159.4, 140.6, 138.1, 136.6, 134.0, 129.0, 128.1, 128.0, 126.7, 126.3, 122.1, 120.5, 118.0, 115.0, 114.8, 113.9, 109.6, 108.5, 55.3, 47.7, 46.7, 36.7 | null | [(194.8, None, None), (159.4, None, None), (140.6, None, None), (138.1, None, None), (136.6, None, None), (134.0, None, None), (129.0, None, None), (128.1, None, None), (128.0, None, None), (126.7, None, None), (126.3, None, None), (122.1, None, None), (120.5, None, None), (118.0, None, None), (115.0, None, None), (114... | 25 | 23 | 23 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2c(OC)cccc2)CC(=O)S3)cc1 | 11 | 11 | [0.1502309 0.16513672 0.305985 0.27695315] | [0.1474693 0.31230472 0.84946742 0.54843752] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.13 (m, 6H), 7.11-7.02 (m, 3H), 6.95 (t, J = 7.4 Hz, 1H), 6.87-6.82 (m, 2H), 6.71 (t, J = 7.4 Hz, 1H), 5.22 (s, 2H), 5.00 (dd, J = 5.8, 4.5 Hz, 1H), 3.81 (s, 3H), 3.17 (ddd, J = 21.4, 15.2, 5.2 Hz, 2H) | null | [('m', [], '6H', 7.26, 7.13), ('m', [], '3H', 7.11, 7.02), ('t', ['7.4Hz'], '1H', 6.95, 6.95), ('m', [], '2H', 6.87, 6.82), ('t', ['7.4Hz'], '1H', 6.71, 6.71), ('s', [], '2H', 5.22, 5.22), ('dd', ['5.8Hz', '4.5Hz'], '1H', 5.0, 5.0), ('s', [], '3H', 3.81, 3.81), ('ddd', ['21.4Hz', '15.2Hz', '5.2Hz'], '2H', 3.17, 3.17)] | 21 | 15 | 21 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2c(OC)cccc2)CC(=O)S3)cc1 | 11 | 11 | [0.1502309 0.16513672 0.305985 0.27695315] | [0.1474693 0.31230472 0.84946742 0.54843752] | 13C NMR | 101 MHz | CDCl3 | 196.2, 156.9, 138.0, 136.8, 129.0, 128.7, 128.6, 128.5, 128.1, 127.9, 126.8, 126.6, 121.7, 120.8, 120.2, 118.2, 110.7, 109.5, 108.9, 55.3, 47.7, 46.5, 31.5 | null | [(196.2, None, None), (156.9, None, None), (138.0, None, None), (136.8, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.1, None, None), (127.9, None, None), (126.8, None, None), (126.6, None, None), (121.7, None, None), (120.8, None, None), (120.2, None, None), (118... | 25 | 23 | 23 |
10.1002_adsc.201600726 | C(n1c2c(c3ccccc13)C(C)(C)CC(=O)S2)c1ccccc1 | 12 | 12 | [0.14995474 0.60156254 0.29797637 0.68593751] | [0.14802163 0.71562503 0.84946742 0.84218751] | 1H NMR | 400 MHz | CDCl3 | 7.72-7.70 (m, 1H), 7.22-7.14 (m, 4H), 7.07-6.99 (m, 4H), 5.13 (s, 2H), 2.72 (s, 2H), 1.49 (s, 6H) | null | [('m', [], '1H', 7.72, 7.7), ('m', [], '4H', 7.22, 7.14), ('m', [], '4H', 7.07, 6.99), ('s', [], '2H', 5.13, 5.13), ('s', [], '2H', 2.72, 2.72), ('s', [], '6H', 1.49, 1.49)] | 19 | 10 | 19 |
10.1002_adsc.201600726 | C(n1c2c(c3ccccc13)C(C)(C)CC(=O)S2)c1ccccc1 | 12 | 12 | [0.14995474 0.60156254 0.29797637 0.68593751] | [0.14802163 0.71562503 0.84946742 0.84218751] | 13C NMR | 101 MHz | CDCl3 | 196.4, 138.1, 136.6, 129.0, 127.9, 126.7, 125.7, 125.6, 121.5, 120.1, 119.7, 115.3, 109.7, 56.2, 47.6, 34.6, 27.7 | null | [(196.4, None, None), (138.1, None, None), (136.6, None, None), (129.0, None, None), (127.9, None, None), (126.7, None, None), (125.7, None, None), (125.6, None, None), (121.5, None, None), (120.1, None, None), (119.7, None, None), (115.3, None, None), (109.7, None, None), (56.2, None, None), (47.6, None, None), (34.6,... | 20 | 17 | 17 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2ccccc2)(C)CC(=O)S3)cc1 | 13 | 13 | [0.14995474 0.16787111 0.29825254 0.25703126] | [0.14802163 0.29453127 0.85167668 0.50234376] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.16 (m, 9H), 7.05-7.00 (m, 3H), 6.88-6.83 (m, 2H), 5.18 (s, 2H), 3.28 (d, J = 15.0 Hz, 1H), 2.92 (d, J = 15.0 Hz, 1H), 1.82 (s, 3H) | null | [('m', [], '9H', 7.29, 7.16), ('m', [], '3H', 7.05, 7.0), ('m', [], '2H', 6.88, 6.83), ('s', [], '2H', 5.18, 5.18), ('d', ['15.0Hz'], '1H', 3.28, 3.28), ('d', ['15.0Hz'], '1H', 2.92, 2.92), ('s', [], '3H', 1.82, 1.82)] | 21 | 13 | 21 |
10.1002_adsc.201600726 | c1ccc(Cn2c3c(c4ccccc24)C(c2ccccc2)(C)CC(=O)S3)cc1 | 13 | 13 | [0.14995474 0.16787111 0.29825254 0.25703126] | [0.14802163 0.29453127 0.85167668 0.50234376] | 13C NMR | 101 MHz | CDCl3 | 195.3, 145.4, 138.2, 136.6, 129.0, 128.7, 128.0, 127.1, 126.9, 126.8, 126.7, 126.2, 121.6, 120.1, 119.9, 114.7, 109.6, 56.6, 47.7, 41.8, 26.5 | null | [(195.3, None, None), (145.4, None, None), (138.2, None, None), (136.6, None, None), (129.0, None, None), (128.7, None, None), (128.0, None, None), (127.1, None, None), (126.9, None, None), (126.8, None, None), (126.7, None, None), (126.2, None, None), (121.6, None, None), (120.1, None, None), (119.9, None, None), (114... | 25 | 21 | 21 |
10.1039_d2cc03258a | COCOc1ccc([Si](c2nccn2C)(C(C)(C)C)C(C)(C)C)cc1 | 1 | 1 | [0.1187487 0.51796876 0.2758836 0.56796877] | [0.29272935 0.51289067 0.88039733 0.57539067] | 1H NMR | 300 MHz | CDCl3 | 7.53 (d, J = 8.7 Hz, 2H), 7.32 (d, J = 0.8 Hz, 1H), 7.03 (d, J = 8.7 Hz, 2H), 6.99 (d, J = 1 Hz, 1H), 5.20 (s, 2H), 3.50 (s, 3H), 3.42 (s, 3H), 1.15 (s, 18H) | null | [('d', ['8.7Hz'], '2H', 7.53, 7.53), ('d', ['0.8Hz'], '1H', 7.32, 7.32), ('d', ['8.7Hz'], '2H', 7.03, 7.03), ('d', ['1Hz'], '1H', 6.99, 6.99), ('s', [], '2H', 5.2, 5.2), ('s', [], '3H', 3.5, 3.5), ('s', [], '3H', 3.42, 3.42), ('s', [], '18H', 1.15, 1.15)] | 32 | 8 | 32 |
10.1039_d2cc03258a | COCOc1ccc([Si](c2nc(I)c(I)n2C)(C(C)(C)C)C(C)(C)C)cc1 | 2 | 2 | [0.1215103 0.12275391 0.29466246 0.1629883 ] | [0.11488246 0.11445313 0.88094957 0.27656251] | 1H NMR | 300 MHz | CDCl3 | 7.50 (d, J = 8.5 Hz, 2H), 7.04 (d, J = 8.7 Hz, 2H), 5.21 (s, 2H), 3.51 (s, 3H), 3.41 (s, 3H), 1.13 (s, 18H) | null | [('d', ['8.5Hz'], '2H', 7.5, 7.5), ('d', ['8.7Hz'], '2H', 7.04, 7.04), ('s', [], '2H', 5.21, 5.21), ('s', [], '3H', 3.51, 3.51), ('s', [], '3H', 3.41, 3.41), ('s', [], '18H', 1.13, 1.13)] | 30 | 6 | 30 |
10.1039_d2cc03258a | COCOc1ccc([Si](c2nc(I)c(I)n2C)(C(C)(C)C)C(C)(C)C)cc1 | 2 | 2 | [0.1215103 0.12275391 0.29466246 0.1629883 ] | [0.11488246 0.11445313 0.88094957 0.27656251] | 13C NMR | 75 MHz | CDCl3 | 158.5, 154.6, 137.6 (2C), 126.0, 115.7 (2C), 97.5, 94.3, 86.6, 56.4, 40.2, 29.4 (6C), 20.9 (2C) | null | [(158.5, None, None), (154.6, None, None), (137.6, None, None), (126.0, None, None), (115.7, None, None), (97.5, None, None), (94.3, None, None), (86.6, None, None), (56.4, None, None), (40.2, None, None), (29.4, None, None), (20.9, None, None)] | 20 | 12 | 12 |
10.1039_d2cc03258a | COCOc1ccc([Si](c2nc(I)c(I)n2C)(C(C)(C)C)C(C)(C)C)cc1 | 2 | 2 | [0.1215103 0.12275391 0.29466246 0.1629883 ] | [0.11488246 0.11445313 0.88094957 0.27656251] | 29Si NMR | 59 MHz | CDCl3 | -5.24 | null | [(-5.24, None, None)] | 1 | 1 | 1 |
10.1039_d2cc03258a | COCOc1ccc([Si](c2nc(I)cn2C)(C(C)(C)C)C(C)(C)C)cc1 | 2 | 2 | [0.1215103 0.32226562 0.29521478 0.36523441] | [0.30847045 0.31562501 0.88039733 0.39531253] | 1H NMR | 300 MHz | CDCl3 | 7.50 (d, J = 8.7 Hz, 2H), 7.04 (s, 1H), 7.03 (d, J = 8.6 Hz, 2H), 5.20 (s, 2H), 3.50 (s, 3H), 3.39 (s, 3H), 1.14 (s, 18H) | null | [('d', ['8.7Hz'], '2H', 7.5, 7.5), ('s', [], '1H', 7.04, 7.04), ('d', ['8.6Hz'], '2H', 7.03, 7.03), ('s', [], '2H', 5.2, 5.2), ('s', [], '3H', 3.5, 3.5), ('s', [], '3H', 3.39, 3.39), ('s', [], '18H', 1.14, 1.14)] | 31 | 7 | 31 |
10.1039_d2cc03258a | COCOc1ccc([Si](c2nc(I)cn2C)(C(C)(C)C)C(C)(C)C)cc1 | 2 | 2 | [0.1215103 0.32226562 0.29521478 0.36523441] | [0.30847045 0.31562501 0.88039733 0.39531253] | 13C NMR | 75 MHz | CDCl3 | 158.4, 151.4, 137.6 (2C), 128.4, 126.5, 115.6 (2C), 94.3, 83.6, 56.3, 36.6, 29.4 (6C), 20.8 (2C) | null | [(158.4, None, None), (151.4, None, None), (137.6, None, None), (128.4, None, None), (126.5, None, None), (115.6, None, None), (94.3, None, None), (83.6, None, None), (56.3, None, None), (36.6, None, None), (29.4, None, None), (20.8, None, None)] | 20 | 12 | 12 |
10.1039_d2cc03258a | COCOc1ccc([Si](c2nc(I)cn2C)(C(C)(C)C)C(C)(C)C)cc1 | 2 | 2 | [0.1215103 0.32226562 0.29521478 0.36523441] | [0.30847045 0.31562501 0.88039733 0.39531253] | 29Si NMR | 59 MHz | CDCl3 | -6.83 | null | [(-6.83, None, None)] | 1 | 1 | 1 |
10.1039_d2cc03258a | c1ccc(COCC#Cc2cn(C)c([Si](c3ccc(OCOC)cc3)(C(C)(C)C)C(C)(C)C)n2)cc1 | 2 | 2 | [0.11847253 0.58476565 0.35486529 0.63476562] | [0.36894942 0.58203129 0.88150191 0.66171881] | 1H NMR | 300 MHz | CDCl3 | 7.51 (d, J = 8.4 Hz, 2H), 7.40-7.30 (m, 5H), 7.19 (s, 1H), 7.04 (d, J = 8.1 Hz, 2H), 5.21 (s, 2H), 4.68 (s, 2H), 4.42 (s, 2H), 3.50 (s, 3H), 3.38 (s, 3H), 1.16 (s, 18H) | null | [('d', ['8.4Hz'], '2H', 7.51, 7.51), ('m', [], '5H', 7.4, 7.3), ('s', [], '1H', 7.19, 7.19), ('d', ['8.1Hz'], '2H', 7.04, 7.04), ('s', [], '2H', 5.21, 5.21), ('s', [], '2H', 4.68, 4.68), ('s', [], '2H', 4.42, 4.42), ('s', [], '3H', 3.5, 3.5), ('s', [], '3H', 3.38, 3.38), ('s', [], '18H', 1.16, 1.16)] | 40 | 12 | 40 |
10.1039_d2cc03258a | c1ccc(COCC#Cc2cn(C)c([Si](c3ccc(OCOC)cc3)(C(C)(C)C)C(C)(C)C)n2)cc1 | 2 | 2 | [0.11847253 0.58476565 0.35486529 0.63476562] | [0.36894942 0.58203129 0.88150191 0.66171881] | 13C NMR | 75 MHz | CDCl3 | 158.4, 149.3, 137.6 (2C), 128.5 (2C), 128.3 (2C), 127.9, 127.8, 126.6, 124.9, 115.5 (2C), 94.3, 84.9, 81.5, 71.7, 58.4, 56.3, 36.8, 29.4 (6C), 20.7 (2C) | null | [(158.4, None, None), (149.3, None, None), (137.6, None, None), (128.5, None, None), (128.3, None, None), (127.9, None, None), (127.8, None, None), (126.6, None, None), (124.9, None, None), (115.5, None, None), (94.3, None, None), (84.9, None, None), (81.5, None, None), (71.7, None, None), (58.4, None, None), (56.3, No... | 30 | 20 | 19 |
10.1039_d2cc03258a | c1ccc(COCC#Cc2cn(C)c([Si](c3ccc(OCOC)cc3)(C(C)(C)C)C(C)(C)C)n2)cc1 | 2 | 2 | [0.11847253 0.58476565 0.35486529 0.63476562] | [0.36894942 0.58203129 0.88150191 0.66171881] | 29Si NMR | 59 MHz | CDCl3 | -6.58 | null | [(-6.58, None, None)] | 1 | 1 | 1 |
10.1039_d2cc03258a | Cn1cc(CCCO)nc1[Si](c1ccc(O)cc1)(C(C)(C)C)C(C)(C)C | 3 | 3 | [0.12040566 0.12109376 0.31979298 0.17148438] | [0.33636259 0.11484375 0.88094957 0.19179689] | 1H NMR | 300 MHz | CD3OD | 7.62 (d, J = 8.6 Hz, 2H), 7.09 (s, 1H), 7.03 (d, J = 8.5 Hz, 2H), 3.84 (t, J = 6.2 Hz, 2H), 3.57 (s, 3H), 2.91 (t, J = 6.9 Hz, 2H), 2.07 (m, 2H), 1.32 (s, 18H) | null | [('d', ['8.6Hz'], '2H', 7.62, 7.62), ('s', [], '1H', 7.09, 7.09), ('d', ['8.5Hz'], '2H', 7.03, 7.03), ('t', ['6.2Hz'], '2H', 3.84, 3.84), ('s', [], '3H', 3.57, 3.57), ('t', ['6.9Hz'], '2H', 2.91, 2.91), ('m', [], '2H', 2.07, 2.07), ('s', [], '18H', 1.32, 1.32)] | 34 | 10 | 32 |
10.1039_d2cc03258a | Cn1cc(CCCO)nc1[Si](c1ccc(O)cc1)(C(C)(C)C)C(C)(C)C | 3 | 3 | [0.12040566 0.12109376 0.31979298 0.17148438] | [0.33636259 0.11484375 0.88094957 0.19179689] | 13C NMR | 75 MHz | CD3OD | 159.9, 148.7, 144.2, 138.7 (2C), 124.6, 121.7, 116.0 (2C), 62.8, 37.2, 33.3, 29.9 (6C), 25.5, 21.40 (2C) | null | [(159.9, None, None), (148.7, None, None), (144.2, None, None), (138.7, None, None), (124.6, None, None), (121.7, None, None), (116.0, None, None), (62.8, None, None), (37.2, None, None), (33.3, None, None), (29.9, None, None), (25.5, None, None), (21.4, None, None)] | 21 | 13 | 13 |
10.1039_d2cc03258a | Cn1cc(CCCO)nc1[Si](c1ccc(O)cc1)(C(C)(C)C)C(C)(C)C | 3 | 3 | [0.12040566 0.12109376 0.31979298 0.17148438] | [0.33636259 0.11484375 0.88094957 0.19179689] | 29Si NMR | 59 MHz | CD3OD | -6.66 | null | [(-6.66, None, None)] | 1 | 1 | 1 |
10.1039_c7qo00771j | O=C(Cc1ccccc1Br)c1cccn1S(=O)(=O)c1ccc(C)cc1 | 1 | 1 | [0.44782109 0.28144531 0.59249325 0.33769531] | [0.07399263 0.37558594 0.91662516 0.66484375] | 1H NMR | 400 MHz | CDCl3 | 7.87 (d, J = 8.4 Hz, 2H), 7.80 (dd, J = 3.2, 1.7 Hz, 1H), 7.51 (dd, J = 8.0, 1.1 Hz, 1H), 7.27 (d, J = 8.1 Hz, 2H), 7.21 (td, J = 7.5, 1.2 Hz, 1H), 7.17 (dd, J = 3.8, 1.7 Hz, 1H), 7.14 (dd, J = 7.6, 1.7 Hz, 1H), 7.09 (td, J = 7.8, 1.8 Hz, 1H), 6.33 (t, J = 3.2 Hz, 1H), 4.14 (s, 2H), 2.40 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.87, 7.87), ('dd', ['3.2Hz', '1.7Hz'], '1H', 7.8, 7.8), ('dd', ['8.0Hz', '1.1Hz'], '1H', 7.51, 7.51), ('d', ['8.1Hz'], '2H', 7.27, 7.27), ('td', ['7.5Hz', '1.2Hz'], '1H', 7.21, 7.21), ('dd', ['3.8Hz', '1.7Hz'], '1H', 7.17, 7.17), ('dd', ['7.6Hz', '1.7Hz'], '1H', 7.14, 7.14), ('td', ['7.8Hz', '1... | 16 | 11 | 16 |
10.1039_c7qo00771j | O=C(Cc1cc(F)ccc1Br)c1cccn1S(=O)(=O)c1ccc(C)cc1 | 1 | 1 | [0.0777889 0.77265625 0.25290019 0.82890625] | [0.075097 0.84140625 0.91552079 0.95703125] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 8.4 Hz, 2H), 7.83 (dd, J = 3.2, 1.7 Hz, 1H), 7.46 (m, 1H), 7.28 (d, J = 8.2 Hz, 2H), 7.18 (dd, J = 3.8, 1.7 Hz, 1H), 6.85-6.81 (m, 2H), 6.35 (t, J = 3.5 Hz, 1H), 4.11 (s, 2H), 2.41 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.86, 7.86), ('dd', ['3.2Hz', '1.7Hz'], '1H', 7.83, 7.83), ('m', [], '1H', 7.46, 7.46), ('d', ['8.2Hz'], '2H', 7.28, 7.28), ('dd', ['3.8Hz', '1.7Hz'], '1H', 7.18, 7.18), ('m', [], '2H', 6.85, 6.81), ('t', ['3.5Hz'], '1H', 6.35, 6.35), ('s', [], '2H', 4.11, 4.11), ('s', [], '3H', 2.41, 2.41)] | 15 | 10 | 15 |
10.1039_c7qo00771j | O=C(Cc1cc(F)ccc1Br)c1cccn1S(=O)(=O)c1ccc(C)cc1 | 1 | 1 | [0.0777889 0.77265625 0.25290019 0.82890625] | [0.075097 0.84140625 0.91552079 0.95703125] | 13C NMR | 100 MHz | CDCl3 | 184.0, 161.9 (d, JF-C = 245.6 Hz), 145.1, 136.7 (d, JF-C = 8.0 Hz), 135.64, 133.9 (d, JF-C = 8.1 Hz), 132.6, 130.9, 129.5, 128.5, 124.3, 119.1 (d, JF-C = 3.2 Hz), 118.6 (d, JF-C = 23.1 Hz), 116.1 (d, JF-C = 22.4 Hz), 110.6, 46.2 (d, JF-C = 1.5 Hz), 21.8 | null | [(184.0, None, None), (161.9, 'd', 245.6), (145.1, None, None), (136.7, 'd', 8.0), (135.64, None, None), (133.9, 'd', 8.1), (132.6, None, None), (130.9, None, None), (129.5, None, None), (128.5, None, None), (124.3, None, None), (119.1, 'd', 3.2), (118.6, 'd', 23.1), (116.1, 'd', 22.4), (110.6, None, None), (46.2, 'd',... | 19 | 17 | 17 |
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