Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc3c(c2)OCO3)=N1 | 4 | 4 | [0.16514353 0.36601565 0.26649417 0.43007814] | [0.1474693 0.45390628 0.85057205 0.60781255] | 1H NMR | 400 MHz | CDCl3 | 7.31 (d, J = 1.8 Hz, 1H), 7.17 (dd, J = 8.2, 1.8 Hz, 1H), 6.83 (d, J = 8.1 Hz, 1H), 6.44-6.40 (m, 1H), 6.35-6.32 (M, 1H), 6.01 (s, 2H), 4.47 (dd, J = 4.0, 2.1 Hz, 2H), 2.38 (s, 3H) | null | [('d', ['1.8Hz'], '1H', 7.31, 7.31), ('dd', ['8.2Hz', '1.8Hz'], '1H', 7.17, 7.17), ('d', ['8.1Hz'], '1H', 6.83, 6.83), ('m', [], '1H', 6.44, 6.4), ('m', [], '1H', 6.35, 6.32), ('s', [], '2H', 6.01, 6.01), ('dd', ['4.0Hz', '2.1Hz'], '2H', 4.47, 4.47), ('s', [], '3H', 2.38, 2.38)] | 12 | 8 | 12 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc3c(c2)OCO3)=N1 | 4 | 4 | [0.16514353 0.36601565 0.26649417 0.43007814] | [0.1474693 0.45390628 0.85057205 0.60781255] | 13C NMR | 101 MHz | CDCl3 | 172.80, 148.87, 148.15, 144.10, 130.06, 129.77, 119.87, 116.55, 107.98, 105.56, 101.36, 39.76, 20.98 | null | [(172.8, None, None), (148.87, None, None), (148.15, None, None), (144.1, None, None), (130.06, None, None), (129.77, None, None), (119.87, None, None), (116.55, None, None), (107.98, None, None), (105.56, None, None), (101.36, None, None), (39.76, None, None), (20.98, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc(F)cc2)=N1 | 4 | 4 | [0.15520178 0.63046881 0.25903784 0.70234379] | [0.14802163 0.72265632 0.84946742 0.87500007] | 1H NMR | 400 MHz | CDCl3 | 7.77-7.69 (m, 2H), 7.13-7.08 (m, 2H), 6.48-6.42 (m, 1H), 6.39-6.35 (m, 1H), 4.50-4.48 (m, 2H), 2.40 (s, 3H) | null | [('m', [], '2H', 7.77, 7.69), ('m', [], '2H', 7.13, 7.08), ('m', [], '1H', 6.48, 6.42), ('m', [], '1H', 6.39, 6.35), ('m', [], '2H', 4.5, 4.48), ('s', [], '3H', 2.4, 2.4)] | 11 | 6 | 11 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc(F)cc2)=N1 | 4 | 4 | [0.15520178 0.63046881 0.25903784 0.70234379] | [0.14802163 0.72265632 0.84946742 0.87500007] | 13C NMR | 101 MHz | CDCl3 | 173.07, 164.92, 143.78, 131.72, 131.54 (d, JCF = 1.6 Hz), 127.34 (d, JCF = 4.2 Hz), 116.51, 115.60 (d, JCF = 10.8 Hz), 39.96, 21.14 | null | [(173.07, None, None), (164.92, None, None), (143.78, None, None), (131.72, None, None), (131.54, 'd', 1.6), (127.34, 'd', 4.2), (116.51, None, None), (115.6, 'd', 10.8), (39.96, None, None), (21.14, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2cccc(F)c2)=N1 | 5 | 5 | [0.15851569 0.0979004 0.25130539 0.16347658] | [0.1474693 0.18515625 0.85001971 0.33984379] | 1H NMR | 400 MHz | CDCl3 | 7.48 (m, 2H), 7.38 (m, 1H), 7.10 (m, 1H), 6.46-6.42 (m, 1H), 6.39-6.35 (m, 1H), 4.50 (dd, J = 4.0, 2.0 Hz, 2H), 2.41 (s, 3H) | null | [('m', [], '2H', 7.48, 7.48), ('m', [], '1H', 7.38, 7.38), ('m', [], '1H', 7.1, 7.1), ('m', [], '1H', 6.46, 6.42), ('m', [], '1H', 6.39, 6.35), ('dd', ['4.0Hz', '2.0Hz'], '2H', 4.5, 4.5), ('s', [], '3H', 2.41, 2.41)] | 11 | 8 | 11 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2cccc(F)c2)=N1 | 5 | 5 | [0.15851569 0.0979004 0.25130539 0.16347658] | [0.1474693 0.18515625 0.85001971 0.33984379] | 13C NMR | 101 MHz | CDCl3 | 173.17, 164.35, 161.90, 143.33(d, JCF = 1.5Hz), 137.81(d, JCF = 3.9 Hz), 130.46, 130.28 (d, JCF = 4.2Hz), 121.24 (d, JCF = 0.4 Hz), 116.63, 116.42, 116.35, 112.47 (d, JCF = 11.5 Hz), 40.17, 21.19 | null | [(173.17, None, None), (164.35, None, None), (161.9, None, None), (143.33, 'd', 1.5), (137.81, 'd', 3.9), (130.46, None, None), (130.28, 'd', 4.2), (121.24, 'd', 0.4), (116.63, None, None), (116.42, None, None), (116.35, None, None), (112.47, 'd', 11.5), (40.17, None, None), (21.19, None, None)] | 12 | 12 | 14 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccccc2F)=N1 | 5 | 5 | [0.15906802 0.36894534 0.240259 0.43281251] | [0.14857395 0.45468752 0.85001971 0.63593754] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.66 (m, 1H), 7.38 (m, 1H), 7.20 (m, 1H), 7.11 (m, 1H), 6.37 (m, 1H), 6.29-6.24 (m, 1H), 4.51 (dd, J = 4.0, 2.1 Hz, 2H), 2.37 (s, 3H) | null | [('m', [], '1H', 7.7, 7.66), ('m', [], '1H', 7.38, 7.38), ('m', [], '1H', 7.2, 7.2), ('m', [], '1H', 7.11, 7.11), ('m', [], '1H', 6.37, 6.37), ('m', [], '1H', 6.29, 6.24), ('dd', ['4.0Hz', '2.1Hz'], '2H', 4.51, 4.51), ('s', [], '3H', 2.37, 2.37)] | 11 | 8 | 11 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccccc2F)=N1 | 5 | 5 | [0.15906802 0.36894534 0.240259 0.43281251] | [0.14857395 0.45468752 0.85001971 0.63593754] | 13C NMR | 101 MHz | CDCl3 | 173.19, 162.31, 159.82, 142.65 (d, JCF = 1.1Hz), 131.12 (d, JCF = 4.2Hz), 129.27 (d, JCF = 1.6 Hz), 128.92, 124.50 (d, JCF = 1.8 Hz), 124.19 (d, JCF = 5.7 Hz), 119.28 (d, JCF = 3.7 Hz), 116.48 (d, JCF = 11.1Hz), 40.13, 21.14 | null | [(173.19, None, None), (162.31, None, None), (159.82, None, None), (142.65, 'd', 1.1), (131.12, 'd', 4.2), (129.27, 'd', 1.6), (128.92, None, None), (124.5, 'd', 1.8), (124.19, 'd', 5.7), (119.28, 'd', 3.7), (116.48, 'd', 11.1), (40.13, None, None), (21.14, None, None)] | 12 | 12 | 13 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc(Cl)cc2)=N1 | 5 | 5 | [0.15244018 0.65781256 0.26179944 0.73593756] | [0.14691699 0.75078128 0.85057205 0.87734376] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.64 (m, 2H), 7.41-7.35 (m, 2H), 6.46-6.41 (m, 1H), 6.40-6.34 (m, 1H), 4.49 (dd, J = 3.9, 2.0 Hz, 2H), 2.40 (s, 3H) | null | [('m', [], '2H', 7.7, 7.64), ('m', [], '2H', 7.41, 7.35), ('m', [], '1H', 6.46, 6.41), ('m', [], '1H', 6.4, 6.34), ('dd', ['3.9Hz', '2.0Hz'], '2H', 4.49, 4.49), ('s', [], '3H', 2.4, 2.4)] | 11 | 6 | 11 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc(Cl)cc2)=N1 | 5 | 5 | [0.15244018 0.65781256 0.26179944 0.73593756] | [0.14691699 0.75078128 0.85057205 0.87734376] | 13C NMR | 101 MHz | CDCl3 | 173.10, 143.50, 135.57, 133.94, 130.52, 128.93, 126.84, 116.28, 40.0, 21.17 | null | [(173.1, None, None), (143.5, None, None), (135.57, None, None), (133.94, None, None), (130.52, None, None), (128.93, None, None), (126.84, None, None), (116.28, None, None), (40.0, None, None), (21.17, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2cccc(Cl)c2)=N1 | 6 | 6 | [0.15934418 0.09941406 0.25379082 0.16367188] | [0.14691699 0.18515625 0.84946742 0.3386719 ] | 1H NMR | 400 MHz | CDCl3 | 7.64 (d, J = 1.9 Hz, 1H), 7.52 (dd, J = 7.1, 1.7 Hz, 1H), 7.30-7.25 (m, 2H), 6.35 (dd, J = 10.2, 1.7 Hz, 1H), 6.32-6.24 (m, 1H), 4.42 (dd, J = 3.9, 1.9 Hz, 2H), 2.33 (s, 3H) | null | [('d', ['1.9Hz'], '1H', 7.64, 7.64), ('dd', ['7.1Hz', '1.7Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 7.3, 7.25), ('dd', ['10.2Hz', '1.7Hz'], '1H', 6.35, 6.35), ('m', [], '1H', 6.32, 6.24), ('dd', ['3.9Hz', '1.9Hz'], '2H', 4.42, 4.42), ('s', [], '3H', 2.33, 2.33)] | 11 | 8 | 11 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2cccc(Cl)c2)=N1 | 6 | 6 | [0.15934418 0.09941406 0.25379082 0.16367188] | [0.14691699 0.18515625 0.84946742 0.3386719 ] | 13C NMR | 101 MHz | CDCl3 | 173.19, 143.27, 137.32, 134.85, 130.53, 129.98, 129.56, 125.71, 123.70, 116.30, 40.16, 21.21 | null | [(173.19, None, None), (143.27, None, None), (137.32, None, None), (134.85, None, None), (130.53, None, None), (129.98, None, None), (129.56, None, None), (125.71, None, None), (123.7, None, None), (116.3, None, None), (40.16, None, None), (21.21, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccccc2Cl)=N1 | 6 | 6 | [0.16459122 0.36914066 0.24854379 0.43398439] | [0.1474693 0.45390628 0.84946742 0.58046876] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.46 (m, 1H), 7.44-7.41 (m, 1H), 7.35-7.30 (m, 2H), 6.28-6.17 (m, 2H), 4.55-4.51 (m, 2H), 2.34 (s, 3H) | null | [('m', [], '1H', 7.51, 7.46), ('m', [], '1H', 7.44, 7.41), ('m', [], '2H', 7.35, 7.3), ('m', [], '2H', 6.28, 6.17), ('m', [], '2H', 4.55, 4.51), ('s', [], '3H', 2.34, 2.34)] | 11 | 8 | 11 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccccc2Cl)=N1 | 6 | 6 | [0.16459122 0.36914066 0.24854379 0.43398439] | [0.1474693 0.45390628 0.84946742 0.58046876] | 13C NMR | 101 MHz | CDCl3 | 173.04, 145.27, 135.56, 132.56, 130.22, 130.18, 130.16, 128.04, 126.98, 119.60, 39.88, 20.97 | null | [(173.04, None, None), (145.27, None, None), (135.56, None, None), (132.56, None, None), (130.22, None, None), (130.18, None, None), (130.16, None, None), (128.04, None, None), (126.98, None, None), (119.6, None, None), (39.88, None, None), (20.97, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc(Br)cc2)=N1 | 6 | 6 | [0.15741106 0.60234378 0.26041864 0.67421876] | [0.14912627 0.69453129 0.84946742 0.82109378] | 1H NMR | 400 MHz | CDCl3 | 7.61 (d, J = 8.7 Hz, 2H), 7.53 (d, J = 8.6 Hz, 2H), 6.46-6.40 (m, 1H), 6.40-6.32 (m, 1H), 4.50 (dd, J = 3.9, 1.9 Hz, 2H), 2.39 (s, 3H) | null | [('d', ['8.7Hz'], '2H', 7.61, 7.61), ('d', ['8.6Hz'], '2H', 7.53, 7.53), ('m', [], '1H', 6.46, 6.4), ('m', [], '1H', 6.4, 6.32), ('dd', ['3.9Hz', '1.9Hz'], '2H', 4.5, 4.5), ('s', [], '3H', 2.39, 2.39)] | 11 | 6 | 11 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc(Br)cc2)=N1 | 6 | 6 | [0.15741106 0.60234378 0.26041864 0.67421876] | [0.14912627 0.69453129 0.84946742 0.82109378] | 13C NMR | 101 MHz | CDCl3 | 173.09, 143.53, 134.39, 131.87, 130.52, 127.09, 123.88, 116.20, 40.06, 21.18 | null | [(173.09, None, None), (143.53, None, None), (134.39, None, None), (131.87, None, None), (130.52, None, None), (127.09, None, None), (123.88, None, None), (116.2, None, None), (40.06, None, None), (21.18, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2cccc(Br)c2)=N1 | 7 | 7 | [0.15768722 0.09833985 0.25765704 0.16357422] | [0.14691699 0.18505861 0.84946742 0.33906251] | 1H NMR | 400 MHz | CDCl3 | 7.87 (t, J = 1.8 Hz, 1H), 7.66-7.64 (m, 1H), 7.54-7.51 (m, 1H), 7.33-7.24 (m, 1H), 6.44-6.41 (m, 1H), 6.39-6.34 (m, 1H), 4.50 (dd, J = 3.8, 1.9 Hz, 2H), 2.41 (s, 3H) | null | [('t', ['1.8Hz'], '1H', 7.87, 7.87), ('m', [], '1H', 7.66, 7.64), ('m', [], '1H', 7.54, 7.51), ('m', [], '1H', 7.33, 7.24), ('m', [], '1H', 6.44, 6.41), ('m', [], '1H', 6.39, 6.34), ('dd', ['3.8Hz', '1.9Hz'], '2H', 4.5, 4.5), ('s', [], '3H', 2.41, 2.41)] | 11 | 8 | 11 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2cccc(Br)c2)=N1 | 7 | 7 | [0.15768722 0.09833985 0.25765704 0.16357422] | [0.14691699 0.18505861 0.84946742 0.33906251] | 13C NMR | 101 MHz | CDCl3 | 173.20, 143.18, 137.58, 132.48, 130.54, 130.25, 128.65, 124.16, 123.01, 116.31, 40.16, 21.22 | null | [(173.2, None, None), (143.18, None, None), (137.58, None, None), (132.48, None, None), (130.54, None, None), (130.25, None, None), (128.65, None, None), (124.16, None, None), (123.01, None, None), (116.31, None, None), (40.16, None, None), (21.22, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.8b01916 | C(F)(F)(F)c1cccc(C2=NN(C(C)=O)CC=C2)c1 | 7 | 7 | [0.16100113 0.36718754 0.26428489 0.43203126] | [0.1474693 0.45390628 0.84891508 0.60781255] | 1H NMR | 400 MHz | CDCl3 | 7.97 (s, 1H), 7.93 (d, J = 8.0 Hz, 1H), 7.66 (d, J = 8.3 Hz, 1H), 7.55 (t, J = 7.8 Hz, 1H), 6.51-6.47 (m, 1H), 6.42-6.38 (m, 1H), 4.52 (dd, J = 4.0, 2.1 Hz, 2H), 2.42 (s, 3H) | null | [('s', [], '1H', 7.97, 7.97), ('d', ['8.0Hz'], '1H', 7.93, 7.93), ('d', ['8.3Hz'], '1H', 7.66, 7.66), ('t', ['7.8Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 6.51, 6.47), ('m', [], '1H', 6.42, 6.38), ('dd', ['4.0Hz', '2.1Hz'], '2H', 4.52, 4.52), ('s', [], '3H', 2.42, 2.42)] | 11 | 8 | 11 |
10.1021_acs.orglett.8b01916 | C(F)(F)(F)c1cccc(C2=NN(C(C)=O)CC=C2)c1 | 7 | 7 | [0.16100113 0.36718754 0.26428489 0.43203126] | [0.1474693 0.45390628 0.84891508 0.60781255] | 13C NMR | 101 MHz | CDCl3 | 173.02, 143.00, 136.17, 131.04(d, JCF = 16.2 Hz), 130.56, 129.12, 128.55, 125.96 (q, JCF = 3.8 Hz), 122.18 (q, JCF = 3.9 Hz), 115.99, 40.02, 21.00 | null | [(173.02, None, None), (143.0, None, None), (136.17, None, None), (131.04, 'd', 16.2), (130.56, None, None), (129.12, None, None), (128.55, None, None), (125.96, 'q', 3.8), (122.18, 'q', 3.9), (115.99, None, None), (40.02, None, None), (21.0, None, None)] | 13 | 13 | 12 |
10.1021_acs.orglett.8b01916 | COC(=O)c1ccc(C2=NN(C(C)=O)CC=C2)cc1 | 7 | 7 | [0.15326867 0.63750003 0.26815112 0.72187504] | [0.1474693 0.74101565 0.84891508 0.86875006] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 4.0 Hz, 2H), 7.80(d, J = 4.0 Hz, 2H), 6.48-6.51(m, 1H), 6.35-6.40 (m, 1H), 4.50-4.52(m, 2H), 3.94 (s, 3H), 2.42 (s, 3H) | null | [('d', ['4.0Hz'], '2H', 8.07, 8.07), ('d', ['4.0Hz'], '2H', 7.8, 7.8), ('m', [], '1H', 6.51, 6.48), ('m', [], '1H', 6.4, 6.35), ('m', [], '2H', 4.52, 4.5), ('s', [], '3H', 3.94, 3.94), ('s', [], '3H', 2.42, 2.42)] | 14 | 7 | 14 |
10.1021_acs.orglett.8b01916 | COC(=O)c1ccc(C2=NN(C(C)=O)CC=C2)cc1 | 7 | 7 | [0.15326867 0.63750003 0.26815112 0.72187504] | [0.1474693 0.74101565 0.84891508 0.86875006] | 13C NMR | 101 MHz | CDCl3 | 173.02, 166.53, 143.24, 139.45, 130.66, 130.21, 129.81, 125.27, 116.15, 52.19, 40.05, 21.00 | null | [(173.02, None, None), (166.53, None, None), (143.24, None, None), (139.45, None, None), (130.66, None, None), (130.21, None, None), (129.81, None, None), (125.27, None, None), (116.15, None, None), (52.19, None, None), (40.05, None, None), (21.0, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc3ccccc3c2)=N1 | 8 | 8 | [0.15906802 0.09609376 0.26925577 0.1638672 ] | [0.14802163 0.18525391 0.84836274 0.33984379] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 1.8 Hz, 1H), 7.91 (dd, J = 8.7, 1.8 Hz, 1H), 7.80-7.74 (m, 3H), 7.42 (dd, J = 6.2, 3.2 Hz, 2H), 6.57-6.53 (m, 1H), 6.33-6.25 (m, 1H), 4.43 (dd, J = 4.1, 2.2 Hz, 2H), 2.37 (s, 3H) | null | [('d', ['1.8Hz'], '1H', 7.97, 7.97), ('dd', ['8.7Hz', '1.8Hz'], '1H', 7.91, 7.91), ('m', [], '3H', 7.8, 7.74), ('dd', ['6.2Hz', '3.2Hz'], '2H', 7.42, 7.42), ('m', [], '1H', 6.57, 6.53), ('m', [], '1H', 6.33, 6.25), ('dd', ['4.1Hz', '2.2Hz'], '2H', 4.43, 4.43), ('s', [], '3H', 2.37, 2.37)] | 14 | 11 | 14 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccc3ccccc3c2)=N1 | 8 | 8 | [0.15906802 0.09609376 0.26925577 0.1638672 ] | [0.14802163 0.18525391 0.84836274 0.33984379] | 13C NMR | 101 MHz | CDCl3 | 172.98, 144.13, 133.75, 132.97, 132.70, 130.05, 128.39, 127.67, 126.81, 126.48, 125.14, 122.78, 116.38, 39.98, 21.10 | null | [(172.98, None, None), (144.13, None, None), (133.75, None, None), (132.97, None, None), (132.7, None, None), (130.05, None, None), (128.39, None, None), (127.67, None, None), (126.81, None, None), (126.48, None, None), (125.14, None, None), (122.78, None, None), (116.38, None, None), (39.98, None, None), (21.1, None, ... | 16 | 16 | 15 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccco2)=N1 | 8 | 8 | [0.15796338 0.36757814 0.23335498 0.4324219 ] | [0.14802163 0.45390628 0.84946742 0.60625003] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.41 (m, 1H), 6.76 (dd, J = 3.4, 0.8 Hz, 1H), 6.49 (dd, J = 3.5, 1.8 Hz, 1H), 6.41-6.37 (m, 1H), 6.33-6.29 (m, 1H), 4.48 (dd, J = 3.9, 2.1 Hz, 2H), 2.37 (s, 3H) | null | [('m', [], '1H', 7.54, 7.41), ('dd', ['3.4Hz', '0.8Hz'], '1H', 6.76, 6.76), ('dd', ['3.5Hz', '1.8Hz'], '1H', 6.49, 6.49), ('m', [], '1H', 6.41, 6.37), ('m', [], '1H', 6.33, 6.29), ('dd', ['3.9Hz', '2.1Hz'], '2H', 4.48, 4.48), ('s', [], '3H', 2.37, 2.37)] | 10 | 7 | 10 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2ccco2)=N1 | 8 | 8 | [0.15796338 0.36757814 0.23335498 0.4324219 ] | [0.14802163 0.45390628 0.84946742 0.60625003] | 13C NMR | 101 MHz | CDCl3 | 172.71, 150.02, 143.64, 137.63, 129.82, 115.73, 111.74, 109.14, 40.02, 20.81 | null | [(172.71, None, None), (150.02, None, None), (143.64, None, None), (137.63, None, None), (129.82, None, None), (115.73, None, None), (111.74, None, None), (109.14, None, None), (40.02, None, None), (20.81, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2cccs2)=N1 | 8 | 8 | [0.16348657 0.63593754 0.24246826 0.70312507] | [0.14691699 0.73203131 0.84836274 0.85781251] | 1H NMR | 400 MHz | CDCl3 | 7.33 (m, 1H), 7.30 (dd, J = 3.7, 1.1 Hz, 1H), 7.05 (dd, J = 5.1, 3.7 Hz, 1H), 6.44-6.40 (m, 1H), 6.36-6.31 (m, 1H), 4.48 (dd, J = 4.0, 2.1 Hz, 2H), 2.37 (s, 3H) | null | [('m', [], '1H', 7.33, 7.33), ('dd', ['3.7Hz', '1.1Hz'], '1H', 7.3, 7.3), ('dd', ['5.1Hz', '3.7Hz'], '1H', 7.05, 7.05), ('m', [], '1H', 6.44, 6.4), ('m', [], '1H', 6.36, 6.31), ('dd', ['4.0Hz', '2.1Hz'], '2H', 4.48, 4.48), ('s', [], '3H', 2.37, 2.37)] | 10 | 7 | 10 |
10.1021_acs.orglett.8b01916 | CC(=O)N1CC=CC(c2cccs2)=N1 | 8 | 8 | [0.16348657 0.63593754 0.24246826 0.70312507] | [0.14691699 0.73203131 0.84836274 0.85781251] | 13C NMR | 101 MHz | CDCl3 | 172.66, 140.84, 140.74, 130.01, 127.56, 127.40, 125.62, 116.25, 40.05, 20.82 | null | [(172.66, None, None), (140.84, None, None), (140.74, None, None), (130.01, None, None), (127.56, None, None), (127.4, None, None), (125.62, None, None), (116.25, None, None), (40.05, None, None), (20.82, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.8b01916 | N1(C(=O)OC(C)(C)C)CC=CC(c2ccc(C)cc2)=N1 | 9 | 9 | [0.15409714 0.09926758 0.25075305 0.16757813] | [0.1474693 0.19482424 0.84781045 0.32070314] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 8.3 Hz, 2H), 7.18 (d, J = 8.0 Hz, 2H), 6.46-6.42 (m, 1H), 6.31-6.26 (m, 1H), 4.36 (dd, J = 4.3, 2.0 Hz, 2H), 2.36 (s, 3H), 1.57 (s, 9H) | null | [('d', ['8.3Hz'], '2H', 7.66, 7.66), ('d', ['8.0Hz'], '2H', 7.18, 7.18), ('m', [], '1H', 6.46, 6.42), ('m', [], '1H', 6.31, 6.26), ('dd', ['4.3Hz', '2.0Hz'], '2H', 4.36, 4.36), ('s', [], '3H', 2.36, 2.36), ('s', [], '9H', 1.57, 1.57)] | 20 | 7 | 20 |
10.1021_acs.orglett.8b01916 | N1(C(=O)OC(C)(C)C)CC=CC(c2ccc(C)cc2)=N1 | 9 | 9 | [0.15409714 0.09926758 0.25075305 0.16757813] | [0.1474693 0.19482424 0.84781045 0.32070314] | 13C NMR | 101 MHz | CDCl3 | 153.55, 139.21, 132.85, 129.14, 129.10, 125.46, 117.48, 81.55, 41.04, 28.22, 21.27 | null | [(153.55, None, None), (139.21, None, None), (132.85, None, None), (129.14, None, None), (129.1, None, None), (125.46, None, None), (117.48, None, None), (81.55, None, None), (41.04, None, None), (28.22, None, None), (21.27, None, None)] | 16 | 12 | 11 |
10.1021_acs.orglett.8b01916 | c1(C(=O)N2CC=CC(c3ccc(C)cc3)=N2)ccccc1 | 9 | 9 | [0.15133554 0.34531252 0.25627624 0.41953127] | [0.14802163 0.44453126 0.84946742 0.59921877] | 1H NMR | 400MHz | CDCl3 | 7.76 (d, J = 3.6 Hz, 2H), 7.49-7.45 (m, 3H), 7.42-7.37 (m, 2H), 7.14 (d, J = 3.8 Hz, 2H), 6.53 (d, J = 5.0 Hz, 1H), 6.45-6.42 (m, 1H), 4.60 (d, J = 2.0 Hz, 2H), 2.34 (s, 3H) | null | [('d', ['3.6Hz'], '2H', 7.76, 7.76), ('m', [], '3H', 7.49, 7.45), ('m', [], '2H', 7.42, 7.37), ('d', ['3.8Hz'], '2H', 7.14, 7.14), ('d', ['5.0Hz'], '1H', 6.53, 6.53), ('m', [], '1H', 6.45, 6.42), ('d', ['2.0Hz'], '2H', 4.6, 4.6), ('s', [], '3H', 2.34, 2.34)] | 16 | 9 | 16 |
10.1021_acs.orglett.8b01916 | c1(C(=O)N2CC=CC(c3ccc(C)cc3)=N2)ccccc1 | 9 | 9 | [0.15133554 0.34531252 0.25627624 0.41953127] | [0.14802163 0.44453126 0.84946742 0.59921877] | 13C NMR | 101 MHz | CDCl3 | 170.63, 145.30, 139.64, 134.48, 132.34, 130.44, 130.20, 130.04, 129.26, 127.35, 125.46, 116.86, 40.41, 21.25 | null | [(170.63, None, None), (145.3, None, None), (139.64, None, None), (134.48, None, None), (132.34, None, None), (130.44, None, None), (130.2, None, None), (130.04, None, None), (129.26, None, None), (127.35, None, None), (125.46, None, None), (116.86, None, None), (40.41, None, None), (21.25, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.8b01916 | c1(C2C=CC(c3ccccc3)=NN2C(C)=O)ccccc1 | 9 | 9 | [0.15823954 0.61601565 0.25820938 0.68398439] | [0.14691699 0.70468756 0.84946742 0.85781251] | 1H NMR | 400 MHz | CDCl3 | 7.75-7.68 (m, 2H), 7.35 (dd, J = 5.2, 2.0 Hz, 3H), 7.27 (dd, J = 8.2, 1.6 Hz, 2H), 7.25-7.14 (m, 3H), 6.57 (dd, J = 9.9, 1.2 Hz, 1H), 6.38 (dd, J = 9.9, 6.0 Hz, 1H), 6.24 (dd, J = 6.0, 1.1 Hz, 1H), 2.36 (s, 3H) | null | [('m', [], '2H', 7.75, 7.68), ('dd', ['5.2Hz', '2.0Hz'], '3H', 7.35, 7.35), ('dd', ['8.2Hz', '1.6Hz'], '2H', 7.27, 7.27), ('m', [], '3H', 7.25, 7.14), ('dd', ['9.9Hz', '1.2Hz'], '1H', 6.57, 6.57), ('dd', ['9.9Hz', '6.0Hz'], '1H', 6.38, 6.38), ('dd', ['6.0Hz', '1.1Hz'], '1H', 6.24, 6.24), ('s', [], '3H', 2.36, 2.36)] | 16 | 10 | 16 |
10.1021_acs.orglett.8b01916 | c1(C2C=CC(c3ccccc3)=NN2C(C)=O)ccccc1 | 9 | 9 | [0.15823954 0.61601565 0.25820938 0.68398439] | [0.14691699 0.70468756 0.84946742 0.85781251] | 13C NMR | 101 MHz | CDCl3 | 172.87, 144.89, 139.88, 135.37, 132.72, 129.54, 128.72, 128.64, 128.09, 127.08, 125.55, 115.46, 51.97, 21.54 | null | [(172.87, None, None), (144.89, None, None), (139.88, None, None), (135.37, None, None), (132.72, None, None), (129.54, None, None), (128.72, None, None), (128.64, None, None), (128.09, None, None), (127.08, None, None), (125.55, None, None), (115.46, None, None), (51.97, None, None), (21.54, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.8b01916 | c1(C2=CC(c3ccccc3)=NN(C(C)=O)C2)ccccc1 | 10 | 10 | [0.15851569 0.09775391 0.2587617 0.1631836 ] | [0.14912627 0.18476563 0.85057205 0.33710938] | 1H NMR | 400 MHz | CDCl3 | 7.83 (dd, J = 7.6, 2.1 Hz, 2H), 7.61 (dd, J = 7.9, 1.8 Hz, 2H), 7.49-7.40 (m, 6H), 6.89 (s, 1H), 4.84 (d, J = 1.6 Hz, 2H), 2.47 (s, 3H) | null | [('dd', ['7.6Hz', '2.1Hz'], '2H', 7.83, 7.83), ('dd', ['7.9Hz', '1.8Hz'], '2H', 7.61, 7.61), ('m', [], '6H', 7.49, 7.4), ('s', [], '1H', 6.89, 6.89), ('d', ['1.6Hz'], '2H', 4.84, 4.84), ('s', [], '3H', 2.47, 2.47)] | 16 | 9 | 16 |
10.1021_acs.orglett.8b01916 | c1(C2=CC(c3ccccc3)=NN(C(C)=O)C2)ccccc1 | 10 | 10 | [0.15851569 0.09775391 0.2587617 0.1631836 ] | [0.14912627 0.18476563 0.85057205 0.33710938] | 13C NMR | 101 MHz | CDCl3 | 172.96, 146.00, 139.13, 135.78, 135.49, 129.89, 129.48, 128.85, 128.61, 125.67, 125.13, 111.03, 41.02, 21.23 | null | [(172.96, None, None), (146.0, None, None), (139.13, None, None), (135.78, None, None), (135.49, None, None), (129.89, None, None), (129.48, None, None), (128.85, None, None), (128.61, None, None), (125.67, None, None), (125.13, None, None), (111.03, None, None), (41.02, None, None), (21.23, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.8b01916 | C=C1N(C(C)=O)N=C(c2ccccc2)C1(C)C | 10 | 10 | [0.15962033 0.60468754 0.25130539 0.67500004] | [0.14802163 0.69453129 0.84946742 0.84921881] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.80 (m, 2H), 7.42 (dd, J = 5.1, 1.9 Hz, 3H), 6.02 (d, J = 1.3 Hz, 1H), 4.62 (d, J = 1.2 Hz, 1H), 2.49 (s, 3H), 1.52 (s, 6H) | null | [('m', [], '2H', 7.88, 7.8), ('dd', ['5.1Hz', '1.9Hz'], '3H', 7.42, 7.42), ('d', ['1.3Hz'], '1H', 6.02, 6.02), ('d', ['1.2Hz'], '1H', 4.62, 4.62), ('s', [], '3H', 2.49, 2.49), ('s', [], '6H', 1.52, 1.52)] | 16 | 6 | 16 |
10.1021_acs.orglett.8b01916 | C=C1N(C(C)=O)N=C(c2ccccc2)C1(C)C | 10 | 10 | [0.15962033 0.60468754 0.25130539 0.67500004] | [0.14802163 0.69453129 0.84946742 0.84921881] | 13C NMR | 101 MHz | CDCl3 | 170.15, 161.26, 152.36, 130.63, 130.00, 128.67, 127.31, 91.65, 51.49, 28.17, 23.71 | null | [(170.15, None, None), (161.26, None, None), (152.36, None, None), (130.63, None, None), (130.0, None, None), (128.67, None, None), (127.31, None, None), (91.65, None, None), (51.49, None, None), (28.17, None, None), (23.71, None, None)] | 14 | 11 | 11 |
10.1021_acs.orglett.8b01916 | c1ccc(-c2cccnn2)cc1 | 11 | 11 | [0.1543733 0.09428711 0.23225035 0.15019532] | [0.1474693 0.16660157 0.84781045 0.29199221] | 1H NMR | 400 MHz | CDCl3 | 9.16 (dd, J = 5.0, 1.6 Hz, 1H), 8.16-8.00 (m, 2H), 7.86 (dd, J = 8.6, 1.6 Hz, 1H), 7.61-7.46 (m, 4H) | null | [('dd', ['5.0Hz', '1.6Hz'], '1H', 9.16, 9.16), ('m', [], '2H', 8.16, 8.0), ('dd', ['8.6Hz', '1.6Hz'], '1H', 7.86, 7.86), ('m', [], '4H', 7.61, 7.46)] | 8 | 6 | 8 |
10.1021_acs.orglett.8b01916 | c1ccc(-c2cccnn2)cc1 | 11 | 11 | [0.1543733 0.09428711 0.23225035 0.15019532] | [0.1474693 0.16660157 0.84781045 0.29199221] | 13C NMR | 101 MHz | CDCl3 | 159.43, 149.95, 136.28, 130.05, 128.98, 127.06, 126.76, 123.87 | null | [(159.43, None, None), (149.95, None, None), (136.28, None, None), (130.05, None, None), (128.98, None, None), (127.06, None, None), (126.76, None, None), (123.87, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.8b01916 | Brc1ccc(-c2cccnn2)cc1 | 11 | 11 | [0.15492562 0.31953126 0.26290409 0.37226563] | [0.1474693 0.38847659 0.85112439 0.51484379] | 1H NMR | 400 MHz | CDCl3 | 9.17 (d, J = 4.9 Hz, 1H), 8.02-7.91 (m, 2H), 7.84 (dd, J = 8.6, 1.5 Hz, 1H), 7.70-7.63 (m, 2H), 7.55 (dd, J = 8.6, 4.8 Hz, 1H) | null | [('d', ['4.9Hz'], '1H', 9.17, 9.17), ('m', [], '2H', 8.02, 7.91), ('dd', ['8.6Hz', '1.5Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.7, 7.63), ('dd', ['8.6Hz', '4.8Hz'], '1H', 7.55, 7.55)] | 7 | 5 | 7 |
10.1021_acs.orglett.8b01916 | Brc1ccc(-c2cccnn2)cc1 | 11 | 11 | [0.15492562 0.31953126 0.26290409 0.37226563] | [0.1474693 0.38847659 0.85112439 0.51484379] | 13C NMR | 101 MHz | CDCl3 | 158.46, 150.11, 135.12, 132.22, 128.56, 126.89, 124.84, 123.60 | null | [(158.46, None, None), (150.11, None, None), (135.12, None, None), (132.22, None, None), (128.56, None, None), (126.89, None, None), (124.84, None, None), (123.6, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.8b01916 | c1cnnc(-c2cccs2)c1 | 11 | 11 | [0.15741106 0.54218754 0.23307884 0.59062503] | [0.14802163 0.61171876 0.85167668 0.76328131] | 1H NMR | 400 MHz | CDCl3 | 9.05 (dd, J = 4.9, 1.6 Hz, 1H), 7.79 (dd, J = 8.7, 1.6 Hz, 1H), 7.69 (dd, J = 3.7, 1.2 Hz, 1H), 7.51 (dd, J = 5.1, 1.1 Hz, 1H), 7.47 (dd, J = 8.6, 4.9 Hz, 1H), 7.17 (dd, J = 5.1, 3.7 Hz, 1H) | null | [('dd', ['4.9Hz', '1.6Hz'], '1H', 9.05, 9.05), ('dd', ['8.7Hz', '1.6Hz'], '1H', 7.79, 7.79), ('dd', ['3.7Hz', '1.2Hz'], '1H', 7.69, 7.69), ('dd', ['5.1Hz', '1.1Hz'], '1H', 7.51, 7.51), ('dd', ['8.6Hz', '4.9Hz'], '1H', 7.47, 7.47), ('dd', ['5.1Hz', '3.7Hz'], '1H', 7.17, 7.17)] | 6 | 6 | 6 |
10.1021_acs.orglett.8b01916 | c1cnnc(-c2cccs2)c1 | 11 | 11 | [0.15741106 0.54218754 0.23307884 0.59062503] | [0.14802163 0.61171876 0.85167668 0.76328131] | 13C NMR | 101 MHz | CDCl3 | 155.14, 149.74, 140.56, 129.37, 128.07, 126.65, 126.33, 122.20 | null | [(155.14, None, None), (149.74, None, None), (140.56, None, None), (129.37, None, None), (128.07, None, None), (126.65, None, None), (126.33, None, None), (122.2, None, None)] | 8 | 8 | 8 |
10.1039_d3cc03326k | C#Cc1cccc(N=S=O)c1 | 3 | 3 | [0.43080919 0.27773439 0.56557518 0.32460939] | [0.09278968 0.33984379 0.90359469 0.40546876] | 1H NMR | 200 MHz | CD3COCD3 | 7.92 (brs, 1H), 7.80 (m, 1H), 7.54 (m, 2H), 3.77 (s, 1H, CCH) | null | [('brs', [], '1H', 7.92, 7.92), ('m', [], '1H', 7.8, 7.8), ('m', [], '2H', 7.54, 7.54), ('s', [], '1H', 3.77, 3.77)] | 5 | 5 | 5 |
10.1039_d3cc03326k | O(c1ccc(N[S+]([O-])CCl)cc1)C(F)(F)F | 5 | 6 | [0.39987933 0.87734376 0.59595275 0.93046878] | [0.09278968 0.08691407 0.90249011 0.15175782] | 13C NMR | 125 MHz | CD3COCD3 | 145.2, 141.4, 123.3, 120.6, 58.6 | null | [(145.2, None, None), (141.4, None, None), (123.3, None, None), (120.6, None, None), (58.6, None, None)] | 8 | 6 | 5 |
10.1039_d3cc03326k | C=Cc1ccc(N[S+]([O-])CCl)cc1 | 7 | 7 | [0.41921052 0.20957032 0.57883082 0.27597658] | [0.09278968 0.29121094 0.90304235 0.35566407] | 13C NMR | 125 MHz | CD3COCD3 | 141.8, 137.1, 133.6, 128.2, 119.5, 112.8, 58.5 | null | [(141.8, None, None), (137.1, None, None), (133.6, None, None), (128.2, None, None), (119.5, None, None), (112.8, None, None), (58.5, None, None)] | 9 | 7 | 7 |
10.1039_d3cc03326k | Cc1ccc(N[S+]([O-])CCl)cc1[N+](=O)[O-] | 10 | 10 | [0.40540253 0.46601563 0.59042955 0.51914065] | [0.09278968 0.53476565 0.90193777 0.59960941] | 13C NMR | 125 MHz | CD3COCD3 | 141.4, 141.2, 134.7, 128.1, 124.0, 114.9, 58.7, 19.4 | null | [(141.4, None, None), (141.2, None, None), (134.7, None, None), (128.1, None, None), (124.0, None, None), (114.9, None, None), (58.7, None, None), (19.4, None, None)] | 8 | 8 | 8 |
10.1039_d3cc03326k | [O-][S+](CCl)Nc1ccc(N2CCCC2)cc1 | 11 | 11 | [0.39932699 0.65703128 0.59705738 0.72656257] | [0.09278968 0.74140629 0.90249011 0.80703126] | 13C NMR | 125 MHz | CD3COCD3 | 147.0, 127.9, 125.7, 112.8, 57.4, 48.4, 26.0 | null | [(147.0, None, None), (127.9, None, None), (125.7, None, None), (112.8, None, None), (57.4, None, None), (48.4, None, None), (26.0, None, None)] | 11 | 7 | 7 |
10.1039_d3cc03326k | [O-][S+](CI)Nc1ccccc1 | 15 | 15 | [0.43412313 0.29023438 0.56226124 0.34140627] | [0.09223736 0.35703127 0.90359469 0.42187504] | 13C NMR | 50 MHz | CD3COCD3 | 142.3, 130.3, 123.8, 119.6, 20.5 | null | [(142.3, None, None), (130.3, None, None), (123.8, None, None), (119.6, None, None), (20.5, None, None)] | 7 | 5 | 5 |
10.1039_d3cc03326k | [O-][S+](CCl)NC(c1ccccc1)(c1ccccc1)c1ccccc1 | 15 | 15 | [0.43191387 0.58671878 0.56391821 0.63828131] | [0.09278968 0.65429688 0.90249011 0.71914064] | 13C NMR | 150 MHz | CDCl3 | 144.3, 129.0, 128.2, 127.6, 72.5, 61.2 | null | [(144.3, None, None), (129.0, None, None), (128.2, None, None), (127.6, None, None), (72.5, None, None), (61.2, None, None)] | 20 | 6 | 6 |
10.1039_d3cc03326k | [O-][S+](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)Cl | 16 | 16 | [0.43191387 0.08530274 0.56447055 0.14589844] | [0.09278968 0.16201173 0.90249011 0.24335938] | 1H NMR | 600 MHz | CDCl3 | 7.37-7.30 (m, 15H, Ph), 5.92 (s, 1H, CH), 5.41 (brs, 1H, NH) | null | [('m', [], '15H', 7.37, 7.3), ('s', [], '1H', 5.92, 5.92), ('brs', [], '1H', 5.41, 5.41)] | 17 | 5 | 17 |
10.1039_d3cc03326k | [O-][S+](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)Cl | 16 | 16 | [0.43191387 0.08530274 0.56447055 0.14589844] | [0.09278968 0.16201173 0.90249011 0.24335938] | 13C NMR | 150 MHz | CDCl3 | 144.0, 129.2, 128.2, 127.8, 84.0, 72.7 | null | [(144.0, None, None), (129.2, None, None), (128.2, None, None), (127.8, None, None), (84.0, None, None), (72.7, None, None)] | 20 | 6 | 6 |
10.1039_d3cc03326k | [O-][S+](NC(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)C(Br)Br | 16 | 16 | [0.43191387 0.41796879 0.56447055 0.47890626] | [0.08947576 0.61640629 0.74784061 0.63046881] | 1H NMR | 600 MHz | CDCl3 | 7.37-7.31 (m, 15H, Ph), 5.83 (brs, 1H, NH), 5.39 (s, 1H, CH) | null | [('m', [], '15H', 7.37, 7.31), ('brs', [], '1H', 5.83, 5.83), ('s', [], '1H', 5.39, 5.39)] | 17 | 5 | 17 |
10.1039_d3cc03326k | [O-][S+](NC(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)C(Br)Br | 16 | 16 | [0.43191387 0.41796879 0.56447055 0.47890626] | [0.08947576 0.61640629 0.74784061 0.63046881] | 13C NMR | 150 MHz | CDCl3 | 144.0, 129.1, 128.2, 127.8, 75.2, 60.4 | null | [(144.0, None, None), (129.1, None, None), (128.2, None, None), (127.8, None, None), (75.2, None, None), (60.4, None, None)] | 20 | 6 | 6 |
10.1039_d3cc03326k | O(CC)C[S+]([O-])NC1C=CC(Cl)=CC=1 | 16 | 16 | [0.41203035 0.75078128 0.58435402 0.80390629] | [0.09223736 0.81953129 0.90359469 0.91796882] | 13C NMR | 125 MHz | CD3COCD3 | 142.3, 130.1, 127.6, 120.2, 88.4, 69.2, 15.4 | null | [(142.3, None, None), (130.1, None, None), (127.6, None, None), (120.2, None, None), (88.4, None, None), (69.2, None, None), (15.4, None, None)] | 9 | 7 | 7 |
10.1039_d3cc03326k | [S+](C1=CC=CC=C1)C[S+]([O-])NC1=C(CC)C=CC=C1CC | 18 | 18 | [0.42528602 0.44296877 0.57165071 0.50234376] | [0.09278968 0.51796876 0.90359469 0.61796878] | 13C NMR | 125 MHz | CD3COCD3 | 141.5, 137.1, 135.7, 130.5, 130.1, 127.9, 127.6, 127.3, 58.7, 25.3, 15.3 | null | [(141.5, None, None), (137.1, None, None), (135.7, None, None), (130.5, None, None), (130.1, None, None), (127.9, None, None), (127.6, None, None), (127.3, None, None), (58.7, None, None), (25.3, None, None), (15.3, None, None)] | 17 | 11 | 11 |
10.1021_ja108073k | O=C1CCC(c2ccccc2)O1 | 2 | 2 | [0.15090994 0.51328127 0.27031119 0.54687504] | [0.15035715 0.55585942 0.83691442 0.65507815] | 1H NMR | 400 MHz | CDCl3 | 2.16-2.23 (m, 1H), 2.63-2.69 (m, 3H), 5.51 (dd, J1 = 6.8 Hz, J2 = 7.2 Hz, 1H), 7.32-7.41 (m, 5H) | null | [('m', [], '1H', 2.23, 2.16), ('m', [], '3H', 2.69, 2.63), ('dd', "['6.8Hz', '7.2Hz']", '1H', 5.51, 5.51), ('m', [], '5H', 7.41, 7.32)] | 10 | 6 | 10 |
10.1021_ja108073k | O=C1CCC(c2ccccc2)O1 | 2 | 2 | [0.15090994 0.51328127 0.27031119 0.54687504] | [0.15035715 0.55585942 0.83691442 0.65507815] | 13C NMR | 100 MHz | CDCl3 | 29.0, 31.0, 81.2, 125.3, 128.5, 128.8, 139.4, 176.9 | null | [(29.0, None, None), (31.0, None, None), (81.2, None, None), (125.3, None, None), (128.5, None, None), (128.8, None, None), (139.4, None, None), (176.9, None, None)] | 10 | 8 | 8 |
10.1021_ja108073k | O=C1CCC(c2ccc(F)cc2)O1 | 2 | 2 | [0.15090994 0.71718751 0.29186976 0.75000007] | [0.15035715 0.7605469 0.84575898 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 2.11-2.19 (m, 1H), 2.60-2.70 (m, 3H), 5.48 (dd, J1 = 6.8 Hz, J2 = 6.8 Hz, 1H), 7.07 (t, J = 8.4 Hz, 2H), 7.31 (t, J = 5.6 Hz, 2H) | null | [('m', [], '1H', 2.19, 2.11), ('m', [], '3H', 2.7, 2.6), ('dd', "['6.8Hz', '6.8Hz']", '1H', 5.48, 5.48), ('t', ['8.4Hz'], '2H', 7.07, 7.07), ('t', ['5.6Hz'], '2H', 7.31, 7.31)] | 9 | 5 | 9 |
10.1021_ja108073k | O=C1CCC(c2ccc(F)cc2)O1 | 2 | 2 | [0.15090994 0.71718751 0.29186976 0.75000007] | [0.15035715 0.7605469 0.84575898 0.88593754] | 13C NMR | 100 MHz | CDCl3 | 29.0, 31.0, 80.7, 115.6, 115.8, 127.2, 127.3, 135.1, 135.2, 161.4, 163.9, 176.7 | null | [(29.0, None, None), (31.0, None, None), (80.7, None, None), (115.6, None, None), (115.8, None, None), (127.2, None, None), (127.3, None, None), (135.1, None, None), (135.2, None, None), (161.4, None, None), (163.9, None, None), (176.7, None, None)] | 10 | 8 | 12 |
10.1021_ja108073k | O=C1CCC(c2ccc(Cl)cc2)O1 | 3 | 3 | [0.15063355 0.11445313 0.29905596 0.14804688] | [0.14925159 0.15810548 0.84354781 0.25585939] | 1H NMR | 400 MHz | CDCl3 | 2.11-2.18 (m, 1H), 2.62-2.69 (m, 3H), 5.47 (dd, J1 = 7.6 Hz, J2 = 6.4 Hz, 1H), 7.27 (d, J = 8.4 Hz, 2H), 7.35 (d, J = 8.4 Hz, 2H) | null | [('m', [], '1H', 2.18, 2.11), ('m', [], '3H', 2.69, 2.62), ('dd', "['7.6Hz', '6.4Hz']", '1H', 5.47, 5.47), ('d', ['8.4Hz'], '2H', 7.27, 7.27), ('d', ['8.4Hz'], '2H', 7.35, 7.35)] | 9 | 5 | 9 |
10.1021_ja108073k | O=C1CCC(c2ccc(Cl)cc2)O1 | 3 | 3 | [0.15063355 0.11445313 0.29905596 0.14804688] | [0.14925159 0.15810548 0.84354781 0.25585939] | 13C NMR | 100 MHz | CDCl3 | 28.9, 30.9, 80.5, 126.8, 129.0, 134.2, 137.9, 176.6 | null | [(28.9, None, None), (30.9, None, None), (80.5, None, None), (126.8, None, None), (129.0, None, None), (134.2, None, None), (137.9, None, None), (176.6, None, None)] | 10 | 8 | 8 |
10.1021_ja108073k | O=C1CCC(c2ccc(Br)cc2)O1 | 3 | 3 | [0.15063355 0.31835938 0.29960873 0.35156254] | [0.14925159 0.36191408 0.84465342 0.46015626] | 1H NMR | 400 MHz | CDCl3 | 2.12-2.18 (m, 1H), 2.63-2.68 (m, 3H), 5.46 (dd, J1 = 6.4 Hz, J2 = 7.2 Hz, 1H), 7.21 (d, J = 8.0 Hz, 2H), 7.52 (d, J = 8.4 Hz, 2H) | null | [('m', [], '1H', 2.18, 2.12), ('m', [], '3H', 2.68, 2.63), ('dd', "['6.4Hz', '7.2Hz']", '1H', 5.46, 5.46), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('d', ['8.4Hz'], '2H', 7.52, 7.52)] | 9 | 5 | 9 |
10.1021_ja108073k | O=C1CCC(c2ccc(Br)cc2)O1 | 3 | 3 | [0.15063355 0.31835938 0.29960873 0.35156254] | [0.14925159 0.36191408 0.84465342 0.46015626] | 13C NMR | 100 MHz | CDCl3 | 29.0, 30.9, 80.5, 122.4, 127.0, 131.9, 138.5, 176.6 | null | [(29.0, None, None), (30.9, None, None), (80.5, None, None), (122.4, None, None), (127.0, None, None), (131.9, None, None), (138.5, None, None), (176.6, None, None)] | 10 | 8 | 8 |
10.1021_ja108073k | Cc1ccc(C2CCC(=O)O2)cc1 | 3 | 3 | [0.14952798 0.52265629 0.28882946 0.55546878] | [0.14925159 0.56367192 0.84465342 0.66367193] | 1H NMR | 400 MHz | CDCl3 | 2.13-2.23 (m, 1H), 2.35 (s, 3H), 2.58-2.65 (m, 3H), 5.47 (dd, J1 = 6.4 Hz, J2 = 7.6 Hz, 1H), 7.20 (dd, J = 8.4 Hz, 4H) | null | [('m', [], '1H', 2.23, 2.13), ('s', [], '3H', 2.35, 2.35), ('m', [], '3H', 2.65, 2.58), ('dd', "['6.4Hz', '7.6Hz']", '1H', 5.47, 5.47), ('dd', ['8.4Hz'], '4H', 7.2, 7.2)] | 12 | 6 | 12 |
10.1021_ja108073k | Cc1ccc(C2CCC(=O)O2)cc1 | 3 | 3 | [0.14952798 0.52265629 0.28882946 0.55546878] | [0.14925159 0.56367192 0.84465342 0.66367193] | 13C NMR | 100 MHz | CDCl3 | 21.2, 29.1, 31.0, 81.4, 125.4, 129.4, 136.4, 138.3, 177.1 | null | [(21.2, None, None), (29.1, None, None), (31.0, None, None), (81.4, None, None), (125.4, None, None), (129.4, None, None), (136.4, None, None), (138.3, None, None), (177.1, None, None)] | 11 | 9 | 9 |
10.1021_ja108073k | COc1ccc(C2CCC(=O)O2)cc1 | 3 | 3 | [0.14980437 0.72578129 0.29933233 0.76015626] | [0.14980437 0.76875004 0.84741734 0.89375004] | 1H NMR | 400 MHz | CDCl3 | 2.14-2.23 (m, 1H), 2.57-2.65 (m, 3H), 3.80 (s, 3H), 5.44 (dd, J1 = 6.8 Hz, J2 = 7.6 Hz, 1H), 6.91 (d, J = 8.8 Hz, 2H), 7.26 (d, J = 8.8 Hz, 2H) | null | [('m', [], '1H', 2.23, 2.14), ('m', [], '3H', 2.65, 2.57), ('s', [], '3H', 3.8, 3.8), ('dd', "['6.8Hz', '7.6Hz']", '1H', 5.44, 5.44), ('d', ['8.8Hz'], '2H', 6.91, 6.91), ('d', ['8.8Hz'], '2H', 7.26, 7.26)] | 12 | 6 | 12 |
10.1021_ja108073k | O=C1CCC(c2cccc([N+](=O)[O-])c2)O1 | 4 | 4 | [0.15367385 0.14765626 0.31536306 0.20937501] | [0.15035715 0.22148439 0.83580886 0.34882813] | 1H NMR | 400 MHz | CDCl3 | 2.20-2.27 (m, 1H), 2.71-2.79 (m, 3H), 5.62 (dd, J1 = 8 Hz, J2 = 6.8 Hz, 1H), 7.61 (t, J = 7.6 Hz, 1H), 7.72 (d, J = 7.6 Hz, 1H), 8.21 (d, J = 8.8 Hz, 2H) | null | [('m', [], '1H', 2.27, 2.2), ('m', [], '3H', 2.79, 2.71), ('dd', "['8Hz', '6.8Hz']", '1H', 5.62, 5.62), ('t', ['7.6Hz'], '1H', 7.61, 7.61), ('d', ['7.6Hz'], '1H', 7.72, 7.72), ('d', ['8.8Hz'], '2H', 8.21, 8.21)] | 9 | 7 | 9 |
10.1021_ja108073k | Cc1ccccc1C1CCC(=O)O1 | 4 | 4 | [0.15090994 0.41328126 0.27058759 0.45859377] | [0.14925159 0.47031252 0.85239237 0.59843753] | 1H NMR | 400 MHz | CDCl3 | 2.07-2.19 (m, 1H), 2.34 (s, 3H), 2.64-2.69 (m, 3H), 5.71 (dd, J1 = 6.8 Hz, J2 = 7.2 Hz, 1H), 7.19 (t, J = 8.4 Hz, 1H), 7.23-7.26 (m, 2H), 7.35 (d, J = 4.8 Hz, 1H) | null | [('m', [], '1H', 2.19, 2.07), ('s', [], '3H', 2.34, 2.34), ('m', [], '3H', 2.69, 2.64), ('dd', "['6.8Hz', '7.2Hz']", '1H', 5.71, 5.71), ('t', ['8.4Hz'], '1H', 7.19, 7.19), ('m', [], '2H', 7.26, 7.23), ('d', ['4.8Hz'], '1H', 7.35, 7.35)] | 12 | 8 | 12 |
10.1021_ja108073k | O=C1CCC(c2ccc3ccccc3c2)O1 | 4 | 5 | [0.15063355 0.87187503 0.29822677 0.91093753] | [0.14980437 0.09160156 0.85018126 0.21914064] | 1H NMR | 400 MHz | CDCl3 | 2.22-2.29 (m, 1H), 2.64-2.72 (m, 3H), 5.66 (dd, J1 = 8 Hz, J2 = 6.8 Hz, 1H), 7.38 (dd, J = 6.8 Hz, 1H), 7.48-7.51 (m, 2H), 7.79-7.87 (m, 4H) | null | [('m', [], '1H', 2.29, 2.22), ('m', [], '3H', 2.72, 2.64), ('dd', "['8Hz', '6.8Hz']", '1H', 5.66, 5.66), ('dd', ['6.8Hz'], '1H', 7.38, 7.38), ('m', [], '2H', 7.51, 7.48), ('m', [], '4H', 7.87, 7.79)] | 12 | 10 | 12 |
10.1021_ja108073k | O=C1CCC(c2ccc3ccccc3c2)O1 | 4 | 5 | [0.15063355 0.87187503 0.29822677 0.91093753] | [0.14980437 0.09160156 0.85018126 0.21914064] | 13C NMR | 100 MHz | CDCl3 | 28.9, 30.9, 81.3, 122.9, 124.3, 126.5, 126.6, 127.8, 128.1, 128.9, 133.1, 133.2, 136.7, 177.0 | null | [(28.9, None, None), (30.9, None, None), (81.3, None, None), (122.9, None, None), (124.3, None, None), (126.5, None, None), (126.6, None, None), (127.8, None, None), (128.1, None, None), (128.9, None, None), (133.1, None, None), (133.2, None, None), (136.7, None, None), (177.0, None, None)] | 14 | 14 | 14 |
10.1021_ja108073k | O=C1CCC(c2c(F)c(F)c(F)c(F)c2F)O1 | 5 | 5 | [0.15063355 0.28652345 0.29214616 0.34628908] | [0.15035715 0.35976564 0.85128682 0.45976565] | 1H NMR | 400 MHz | CDCl3 | 2.39-2.48 (m, 1H), 2.68-2.85 (m, 3H), 5.83 (dd, J1 = 7.6 Hz, J2 = 7.6 Hz, 1H) | null | [('m', [], '1H', 2.48, 2.39), ('m', [], '3H', 2.85, 2.68), ('dd', "['7.6Hz', '7.6Hz']", '1H', 5.83, 5.83)] | 5 | 3 | 5 |
10.1021_ja108073k | O=C1CCC(c2c(F)c(F)c(F)c(F)c2F)O1 | 5 | 5 | [0.15063355 0.28652345 0.29214616 0.34628908] | [0.15035715 0.35976564 0.85128682 0.45976565] | 13C NMR | 100 MHz | CDCl3 | 27.6, 28.1, 71.1, 113.0, 136.5, 139.0, 140.4, 142.9, 143.8, 146.3, 175.6 | null | [(27.6, None, None), (28.1, None, None), (71.1, None, None), (113.0, None, None), (136.5, None, None), (139.0, None, None), (140.4, None, None), (142.9, None, None), (143.8, None, None), (146.3, None, None), (175.6, None, None)] | 10 | 8 | 11 |
10.1021_ja108073k | O=C1CCC(/C=C/c2ccccc2)O1 | 5 | 5 | [0.15090994 0.52578126 0.29905596 0.57109378] | [0.14980437 0.58320317 0.85073401 0.71054693] | 1H NMR | 400 MHz | CDCl3 | 2.05-2.15 (m, 1H), 2.46-2.51 (m, 1H), 2.58-2.62 (m, 2H), 5.13 (dd, J1 = 6.8 Hz, J2 = 6.8 Hz, 1H), 6.20 (q, J = 6.8 Hz, 1H), 6.68 (d, J = 16 Hz, 1H), 7.26-7.40 (m, 5H) | null | [('m', [], '1H', 2.15, 2.05), ('m', [], '1H', 2.51, 2.46), ('m', [], '2H', 2.62, 2.58), ('dd', "['6.8Hz', '6.8Hz']", '1H', 5.13, 5.13), ('q', ['6.8Hz'], '1H', 6.2, 6.2), ('d', ['16Hz'], '1H', 6.68, 6.68), ('m', [], '5H', 7.4, 7.26)] | 12 | 8 | 12 |
10.1021_ja108073k | O=C1CCC(/C=C/c2ccccc2)O1 | 5 | 5 | [0.15090994 0.52578126 0.29905596 0.57109378] | [0.14980437 0.58320317 0.85073401 0.71054693] | 13C NMR | 100 MHz | CDCl3 | 28.6, 28.9, 80.7, 126.4, 126.7, 128.4, 128.7, 132.9, 135.7, 176.9 | null | [(28.6, None, None), (28.9, None, None), (80.7, None, None), (126.4, None, None), (126.7, None, None), (128.4, None, None), (128.7, None, None), (132.9, None, None), (135.7, None, None), (176.9, None, None)] | 12 | 10 | 10 |
10.1021_ja108073k | O=[N+]([O-])c1ccccc1/C=C/C1CCC(=O)O1 | 5 | 5 | [0.15201551 0.77578126 0.29905596 0.83984382] | [0.15146272 0.85156257 0.85018126 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 2.12-2.20 (m, 1H), 2.52-2.66 (m, 3H), 5.17 (dd, J1 = 6.8 Hz, J2 = 6.8 Hz, 1H), 6.18 (dd, J = 9.2 Hz, 1H), 7.18 (d, J = 15.6 Hz, 1H), 7.44-7.48 (m, 1H), 7.58-7.64 (m, 2H), 7.79 (d, J = 8 Hz, 1H) | null | [('m', [], '1H', 2.2, 2.12), ('m', [], '3H', 2.66, 2.52), ('dd', "['6.8Hz', '6.8Hz']", '1H', 5.17, 5.17), ('dd', ['9.2Hz'], '1H', 6.18, 6.18), ('d', ['15.6Hz'], '1H', 7.18, 7.18), ('m', [], '1H', 7.48, 7.44), ('m', [], '2H', 7.64, 7.58), ('d', ['8Hz'], '1H', 7.79, 7.79)] | 11 | 9 | 11 |
10.1021_ja108073k | O=[N+]([O-])c1ccccc1/C=C/C1CCC(=O)O1 | 5 | 5 | [0.15201551 0.77578126 0.29905596 0.83984382] | [0.15146272 0.85156257 0.85018126 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 28.5, 28.6, 80.0, 124.7, 128.7, 128.9, 129.0, 131.6, 131.7, 133.4, 147.8, 176.6 | null | [(28.5, None, None), (28.6, None, None), (80.0, None, None), (124.7, None, None), (128.7, None, None), (128.9, None, None), (129.0, None, None), (131.6, None, None), (131.7, None, None), (133.4, None, None), (147.8, None, None), (176.6, None, None)] | 12 | 12 | 12 |
10.1021_ja108073k | CCCCCCC1CCC(=O)O1 | 6 | 6 | [0.1517391 0.23378908 0.29960873 0.26894533] | [0.15477942 0.28710939 0.85128682 0.41328126] | 1H NMR | 400 MHz | CDCl3 | 0.888 (t, J = 6.0 Hz, 3H), 1.29-1.46 (m, 8H), 1.57-1.63 (m, 1H), 1.70-1.75 (m, 1H), 1.83-1.88 (m, 1H), 2.28-2.37 (m, 1H), 2.53 (q, J = 6.8 Hz, 2H), 4.46-4.52 (m, 1H) | null | [('t', ['6.0Hz'], '3H', 0.89, 0.89), ('m', [], '8H', 1.46, 1.29), ('m', [], '1H', 1.63, 1.57), ('m', [], '1H', 1.75, 1.7), ('m', [], '1H', 1.88, 1.83), ('m', [], '1H', 2.37, 2.28), ('q', ['6.8Hz'], '2H', 2.53, 2.53), ('m', [], '1H', 4.52, 4.46)] | 18 | 9 | 18 |
10.1021_ja108073k | CCCCCCC1CCC(=O)O1 | 6 | 6 | [0.1517391 0.23378908 0.29960873 0.26894533] | [0.15477942 0.28710939 0.85128682 0.41328126] | 13C NMR | 100 MHz | CDCl3 | 14.0, 22.5, 25.2, 28.0, 28.9, 29.0, 31.6, 35.6, 81.1, 177.4 | null | [(14.0, None, None), (22.5, None, None), (25.2, None, None), (28.0, None, None), (28.9, None, None), (29.0, None, None), (31.6, None, None), (35.6, None, None), (81.1, None, None), (177.4, None, None)] | 10 | 10 | 10 |
10.1021_ja108073k | O=C1CCC(C#Cc2ccccc2)O1 | 6 | 6 | [0.15063355 0.47656254 0.31011163 0.50781254] | [0.15035715 0.51718752 0.85239237 0.64375004] | 1H NMR | 400 MHz | CDCl3 | 2.37-2.43 (m, 1H), 2.52-2.65 (m, 2H), 2.69-2.75 (m, 1H), 5.36 (dd, J1 = 6.8 Hz, J2 = 6.4 Hz, 1H), 7.30-7.35 (m, 3H), 7.43-7.45 (m, 2H) | null | [('m', [], '1H', 2.43, 2.37), ('m', [], '2H', 2.65, 2.52), ('m', [], '1H', 2.75, 2.69), ('dd', "['6.8Hz', '6.4Hz']", '1H', 5.36, 5.36), ('m', [], '3H', 7.35, 7.3), ('m', [], '2H', 7.45, 7.43)] | 10 | 6 | 10 |
10.1039_c6cc06743c | C(C1(P(OC)(OC)=O)C=C1)(OC)=O | 2 | 2 | [0.12675732 0.67500004 0.27533128 0.72187504] | [0.11598709 0.66171881 0.88260659 0.80546878] | 1H NMR | 400 MHz | CDCl3 | 6.91 (d, J = 4.3 Hz, 2H), 3.80 (s, 3H), 3.76 (d, J = 8.3 Hz, 6H) | null | [('d', ['4.3Hz'], '2H', 6.91, 6.91), ('s', [], '3H', 3.8, 3.8), ('d', ['8.3Hz'], '6H', 3.76, 3.76)] | 11 | 3 | 11 |
10.1039_c6cc06743c | C(C1(P(OC)(OC)=O)C=C1)(OC)=O | 2 | 2 | [0.12675732 0.67500004 0.27533128 0.72187504] | [0.11598709 0.66171881 0.88260659 0.80546878] | 13C NMR | 100 MHz | CDCl3 | 171.8 (d, J = 34.3 Hz), 101.90, 53.2 (d, J = 6.6 Hz), 52.7, 23.34 (d, J = 215 Hz) | null | [(171.8, 'd', 34.3), (101.9, None, None), (53.2, 'd', 6.6), (52.7, None, None), (23.34, 'd', 215.0)] | 7 | 5 | 5 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N(CC)CC | 3 | 3 | [0.14719315 0.56640629 0.28030216 0.67421876] | [0.31178436 0.54609379 0.88150191 0.68828128] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.31 (m, 2H), 7.18-7.22 (m, 3H), 5.19 (s, 1H), 4.57 (s, 1H), 3.68 (s, 6H), 3.47 (d, J = 16.2 Hz, 1H), 3.30 (dd, J = 17.7 Hz, J = 27.8 Hz, 2H), 2.52-2.57 (m, 5H), 0.94 (t, J = 7.0 Hz, 6H) | null | [('m', [], '2H', 7.31, 7.26), ('m', [], '3H', 7.22, 7.18), ('s', [], '1H', 5.19, 5.19), ('s', [], '1H', 4.57, 4.57), ('s', [], '6H', 3.68, 3.68), ('d', ['16.2Hz'], '1H', 3.47, 3.47), ('dd', "['17.7Hz', '27.8Hz']", '2H', 3.3, 3.3), ('m', [], '5H', 2.57, 2.52), ('t', ['7.0Hz'], '6H', 0.94, 0.94)] | 27 | 10 | 27 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N(CC)CC | 3 | 3 | [0.14719315 0.56640629 0.28030216 0.67421876] | [0.31178436 0.54609379 0.88150191 0.68828128] | 13C NMR | 100 MHz | CDCl3 | 172.7, 170.1, 143.2, 139.0, 129.1, 128.2, 126.1, 125.6, 73.3, 65.0, 52.5, 52.0, 38.9, 36.9, 15.0 | null | [(172.7, None, None), (170.1, None, None), (143.2, None, None), (139.0, None, None), (129.1, None, None), (128.2, None, None), (126.1, None, None), (125.6, None, None), (73.3, None, None), (65.0, None, None), (52.5, None, None), (52.0, None, None), (38.9, None, None), (36.9, None, None), (15.0, None, None)] | 20 | 14 | 15 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N(CCCC)CCCC | 3 | 3 | [0.13697524 0.79453131 0.31150819 0.90234382] | [0.33139171 0.77968751 0.88039733 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.31 (m, 2H), 7.17-7.22 (m, 3H), 5.20-5.21 (m, 1H), 4.54 (s, 1H), 3.68 (m, 6H), 3.50 (d, J = 15.9 Hz, 1H), 3.26-3.36 (m, 2H), 2.53-2.54 (m, 5H), 1.19-1.38 (m, 8H), 0.86-0.89 (m, 6H) | null | [('m', [], '2H', 7.31, 7.27), ('m', [], '3H', 7.22, 7.17), ('m', [], '1H', 5.21, 5.2), ('s', [], '1H', 4.54, 4.54), ('m', [], '6H', 3.68, 3.68), ('d', ['15.9Hz'], '1H', 3.5, 3.5), ('m', [], '2H', 3.36, 3.26), ('m', [], '5H', 2.54, 2.53), ('m', [], '8H', 1.38, 1.19), ('m', [], '6H', 0.89, 0.86)] | 35 | 12 | 35 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N(CCCC)CCCC | 3 | 3 | [0.13697524 0.79453131 0.31150819 0.90234382] | [0.33139171 0.77968751 0.88039733 0.90156254] | 13C NMR | 100 MHz | CDCl3 | 172.7, 170.0, 143.3, 139.0, 129.1, 128.2, 126.0, 125.5, 73.8, 64.6, 52.5, 52.0, 39.1, 36.9, 32.1, 20.4, 14.1 | null | [(172.7, None, None), (170.0, None, None), (143.3, None, None), (139.0, None, None), (129.1, None, None), (128.2, None, None), (126.0, None, None), (125.5, None, None), (73.8, None, None), (64.6, None, None), (52.5, None, None), (52.0, None, None), (39.1, None, None), (36.9, None, None), (32.1, None, None), (20.4, None... | 24 | 16 | 17 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)C(N(C(C)C)C(C)C)C(Cc2ccccc2)=CC1 | 4 | 4 | [0.14056531 0.20585939 0.26842729 0.31445312] | [0.29604326 0.19208985 0.88039733 0.33515626] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.30 (m, 2H), 7.16-7.21 (m, 3H), 5.15 (m, 1H), 4.78 (s, 1H), 3.67-3.68 (m, 6H), 3.58 (d, J = 16.5 Hz, 1H), 3.34-3.43 (m, 2H), 3.14-3.21 (m, 1H), 2.92-2.98 (m, 1H), 2.58-2.64 (m, 1H), 1.14 (d, J = 6.6 Hz, 3H), 1.05 (d, J = 6.4 Hz, 3H), 0.96-0.98 (m, 6H) | null | [('m', [], '2H', 7.3, 7.26), ('m', [], '3H', 7.21, 7.16), ('m', [], '1H', 5.15, 5.15), ('s', [], '1H', 4.78, 4.78), ('m', [], '6H', 3.68, 3.67), ('d', ['16.5Hz'], '1H', 3.58, 3.58), ('m', [], '2H', 3.43, 3.34), ('m', [], '1H', 3.21, 3.14), ('m', [], '1H', 2.98, 2.92), ('m', [], '1H', 2.64, 2.58), ('d', ['6.6Hz'], '3H',... | 31 | 10 | 31 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)C(N(C(C)C)C(C)C)C(Cc2ccccc2)=CC1 | 4 | 4 | [0.14056531 0.20585939 0.26842729 0.31445312] | [0.29604326 0.19208985 0.88039733 0.33515626] | 13C NMR | 100 MHz | CDCl3 | 172.8, 169.9, 144.5, 139.5, 129.1, 128.1, 126.4, 126.0, 68.4, 66.8, 52.4, 51.9, 48.0, 43.9, 38.8, 37.0, 24.4, 24.1, 23.8, 22.1 | null | [(172.8, None, None), (169.9, None, None), (144.5, None, None), (139.5, None, None), (129.1, None, None), (128.1, None, None), (126.4, None, None), (126.0, None, None), (68.4, None, None), (66.8, None, None), (52.4, None, None), (51.9, None, None), (48.0, None, None), (43.9, None, None), (38.8, None, None), (37.0, None... | 22 | 14 | 20 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N(CC=C)CC=C | 4 | 4 | [0.13697524 0.65078126 0.28582536 0.75859378] | [0.30570885 0.63984379 0.88039733 0.78203128] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.32 (m, 2H), 7.19-7.23 (m, 3H), 5.61-5.71 (m, 2H), 5.27 (s, 1H), 5.01-5.04 (m, 4H), 4.68 (m, 1H), 3.71 (s, 3H), 3.69 (s, 3H), 3.53 (d, J = 16.3 Hz, 1H), 3.22-3.39 (m, 4H), 3.02-3.06 (m, 2H), 2.55-2.60 (m, 1H) | null | [('m', [], '2H', 7.32, 7.29), ('m', [], '3H', 7.23, 7.19), ('m', [], '2H', 5.71, 5.61), ('s', [], '1H', 5.27, 5.27), ('m', [], '4H', 5.04, 5.01), ('m', [], '1H', 4.68, 4.68), ('s', [], '3H', 3.71, 3.71), ('s', [], '3H', 3.69, 3.69), ('d', ['16.3Hz'], '1H', 3.53, 3.53), ('m', [], '4H', 3.39, 3.22), ('m', [], '2H', 3.06,... | 27 | 11 | 27 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N(CC=C)CC=C | 4 | 4 | [0.13697524 0.65078126 0.28582536 0.75859378] | [0.30570885 0.63984379 0.88039733 0.78203128] | 13C NMR | 100 MHz | CDCl3 | 172.4, 170.0, 142.8, 138.8, 129.1, 128.3, 126.5, 126.2, 116.7, 71.1, 64.9, 52.5, 52.1, 38.9, 37.1 | null | [(172.4, None, None), (170.0, None, None), (142.8, None, None), (138.8, None, None), (129.1, None, None), (128.3, None, None), (126.5, None, None), (126.2, None, None), (116.7, None, None), (71.1, None, None), (64.9, None, None), (52.5, None, None), (52.1, None, None), (38.9, None, None), (37.1, None, None)] | 22 | 15 | 15 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N1CCCCC1 | 5 | 5 | [0.1344898 0.12402345 0.27864519 0.23183595] | [0.11709173 0.10683594 0.88481585 0.29199221] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.31 (m, 2H), 7.19-7.22 (m, 3H), 5.23 (s, 1H), 4.28 (s, 1H), 3.72 (s, 3H), 3.66 (s, 3H), 3.52 (d, J = 15.7 Hz, 1H), 3.27-3.36 (m, 2H), 2.52-2.68 (m, 5H), 1.40 (m, 6H) | null | [('m', [], '2H', 7.31, 7.26), ('m', [], '3H', 7.22, 7.19), ('s', [], '1H', 5.23, 5.23), ('s', [], '1H', 4.28, 4.28), ('s', [], '3H', 3.72, 3.72), ('s', [], '3H', 3.66, 3.66), ('d', ['15.7Hz'], '1H', 3.52, 3.52), ('m', [], '2H', 3.36, 3.27), ('m', [], '5H', 2.68, 2.52), ('m', [], '6H', 1.4, 1.4)] | 27 | 11 | 27 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N1CCCCC1 | 5 | 5 | [0.1344898 0.12402345 0.27864519 0.23183595] | [0.11709173 0.10683594 0.88481585 0.29199221] | 13C NMR | 100 MHz | CDCl3 | 172.6, 169.9, 142.7, 138.9, 129.1, 128.2, 126.1, 125.5, 76.5, 65.5, 52.5, 52.2, 39.0, 37.7, 27.4, 24.6 | null | [(172.6, None, None), (169.9, None, None), (142.7, None, None), (138.9, None, None), (129.1, None, None), (128.2, None, None), (126.1, None, None), (125.5, None, None), (76.5, None, None), (65.5, None, None), (52.5, None, None), (52.2, None, None), (39.0, None, None), (37.7, None, None), (27.4, None, None), (24.6, None... | 21 | 15 | 16 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N1CCCC1 | 5 | 5 | [0.13642291 0.3433594 0.26842729 0.45234376] | [0.29411015 0.33710938 0.88371117 0.46210938] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.31 (m, 2H), 7.18-7.22 (m, 3H), 5.25 (s, 1H), 4.58 (s, 1H), 3.66-3.67 (m, 6H), 3.43 (d, J = 16.2 Hz, 1H), 3.35 (d, J = 17.6 Hz, 1H), 3.23 (d, J = 16.2 Hz, 1H), 2.74-2.76 (m, 4H), 2.57 (d, J = 17.3 Hz, 1H), 1.66 (m, 4H) | null | [('m', [], '2H', 7.31, 7.26), ('m', [], '3H', 7.22, 7.18), ('s', [], '1H', 5.25, 5.25), ('s', [], '1H', 4.58, 4.58), ('m', [], '6H', 3.67, 3.66), ('d', ['16.2Hz'], '1H', 3.43, 3.43), ('d', ['17.6Hz'], '1H', 3.35, 3.35), ('d', ['16.2Hz'], '1H', 3.23, 3.23), ('m', [], '4H', 2.76, 2.74), ('d', ['17.3Hz'], '1H', 2.57, 2.57... | 25 | 10 | 25 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N1CCCC1 | 5 | 5 | [0.13642291 0.3433594 0.26842729 0.45234376] | [0.29411015 0.33710938 0.88371117 0.46210938] | 13C NMR | 100 MHz | CDCl3 | 172.5, 170.1, 142.2, 138.8, 129.1, 128.2, 126.1, 125.2, 70.5, 65.5, 52.4, 52.1, 49.1, 38.4, 37.3, 24.7 | null | [(172.5, None, None), (170.1, None, None), (142.2, None, None), (138.8, None, None), (129.1, None, None), (128.2, None, None), (126.1, None, None), (125.2, None, None), (70.5, None, None), (65.5, None, None), (52.4, None, None), (52.1, None, None), (49.1, None, None), (38.4, None, None), (37.3, None, None), (24.7, None... | 20 | 14 | 16 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N1CCSCC1 | 5 | 5 | [0.13283285 0.55546878 0.28140679 0.66328129] | [0.30626117 0.54687504 0.88260659 0.67187507] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.32 (m, 2H), 7.18-7.23 (m, 3H), 5.30 (s, 1H), 4.28 (s, 1H), 3.74 (s, 3H), 3.68 (s, 3H), 3.55 (d, J = 16.7 Hz, 1H), 3.28-3.34 (m, 2H), 2.86-2.96 (m, 4H), 2.50-2.61 (m, 5H) | null | [('m', [], '2H', 7.32, 7.29), ('m', [], '3H', 7.23, 7.18), ('s', [], '1H', 5.3, 5.3), ('s', [], '1H', 4.28, 4.28), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 3.68, 3.68), ('d', ['16.7Hz'], '1H', 3.55, 3.55), ('m', [], '2H', 3.34, 3.28), ('m', [], '4H', 2.96, 2.86), ('m', [], '5H', 2.61, 2.5)] | 25 | 10 | 25 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N1CCSCC1 | 5 | 5 | [0.13283285 0.55546878 0.28140679 0.66328129] | [0.30626117 0.54687504 0.88260659 0.67187507] | 13C NMR | 100 MHz | CDCl3 | 172.2, 169.9, 142.0, 138.5, 129.0, 128.3, 126.3, 126.2, 76.7, 65.1, 52.6, 52.4, 39.1, 37.2, 29.3 | null | [(172.2, None, None), (169.9, None, None), (142.0, None, None), (138.5, None, None), (129.0, None, None), (128.3, None, None), (126.3, None, None), (126.2, None, None), (76.7, None, None), (65.1, None, None), (52.6, None, None), (52.4, None, None), (39.1, None, None), (37.2, None, None), (29.3, None, None)] | 20 | 14 | 15 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N1CCc2ccccc2C1 | 5 | 5 | [0.1317282 0.78671881 0.31206053 0.89453132] | [0.33691491 0.77304693 0.88260659 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.32 (m, 2H), 7.17-7.24 (m, 3H), 7.07-7.10 (m, 3H), 6.95-6.98 (m, 1H), 5.35 (s, 1H), 4.58 (s, 1H), 3.88-4.01 (m, 2H), 3.69 (s, 3H), 3.41-3.56 (m, 5H), 3.31 (d, J = 16.3 Hz, 1H), 2.94-2.98 (m, 1H), 2.60-2.85 (m, 4H) | null | [('m', [], '2H', 7.32, 7.28), ('m', [], '3H', 7.24, 7.17), ('m', [], '3H', 7.1, 7.07), ('m', [], '1H', 6.98, 6.95), ('s', [], '1H', 5.35, 5.35), ('s', [], '1H', 4.58, 4.58), ('m', [], '2H', 4.01, 3.88), ('s', [], '3H', 3.69, 3.69), ('m', [], '5H', 3.56, 3.41), ('d', ['16.3Hz'], '1H', 3.31, 3.31), ('m', [], '1H', 2.98, ... | 27 | 15 | 27 |
10.1039_c6cc06743c | COC(=O)C1(C(=O)OC)CC=C(Cc2ccccc2)C1N1CCc2ccccc2C1 | 5 | 5 | [0.1317282 0.78671881 0.31206053 0.89453132] | [0.33691491 0.77304693 0.88260659 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 172.4, 170.0, 142.2, 138.6, 135.6, 134.9, 129.1, 128.7, 128.3, 126.4, 126.2, 126.2, 125.7, 125.3, 75.4, 65.3, 52.6, 52.3, 39.0, 37.4, 30.7 | null | [(172.4, None, None), (170.0, None, None), (142.2, None, None), (138.6, None, None), (135.6, None, None), (134.9, None, None), (129.1, None, None), (128.7, None, None), (128.3, None, None), (126.4, None, None), (126.2, None, None), (126.2, None, None), (125.7, None, None), (125.3, None, None), (75.4, None, None), (65.3... | 25 | 21 | 21 |
10.1039_c6cc06743c | C(C1(C(OC)=O)CC=C(CCC)C1N(CC)CC)(OC)=O | 6 | 6 | [0.13669908 0.20546876 0.27533128 0.30546878] | [0.31040356 0.1888672 0.88150191 0.31425784] | 1H NMR | 400 MHz | CDCl3 | 5.34-5.35 (m, 1H), 4.55 (m, 1H), 3.69-3.70 (m, 6H), 3.34 (tdd, J = 2.2 Hz, J = 4.6 Hz, J = 17.5 Hz, 1H), 2.49-2.56 (m, 5H), 1.98-2.05 (m, 2H), 1.43-1.61 (m, 2H), 0.90-0.96 (m, 9H) | null | [('m', [], '1H', 5.35, 5.34), ('m', [], '1H', 4.55, 4.55), ('m', [], '6H', 3.7, 3.69), ('tdd', "['2.2Hz', '4.6Hz', '17.5Hz']", '1H', 3.34, 3.34), ('m', [], '5H', 2.56, 2.49), ('m', [], '2H', 2.05, 1.98), ('m', [], '2H', 1.61, 1.43), ('m', [], '9H', 0.96, 0.9)] | 27 | 9 | 27 |
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