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.202300907 | CSC#CCO[Si](C(C)C)(C(C)C)c1cccc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 41 | 41 | [0.07836033 0.12988282 0.22368939 0.20175782] | [0.07677241 0.22968751 0.92126895 0.30234377] | 19F NMR | 470 MHz | CDCl3 | -126.9,-122.0,-109.3,-81.8 | null | [(-126.9, None, None), (-122.0, None, None), (-109.3, None, None), (-81.8, None, None)] | 9 | 4 | 4 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)Oc2c([Si](C(C)C)(C(C)C)OCC#CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)cccc2Br)cc1 | 42 | 42 | [0.07884361 0.33984379 0.22796987 0.42421876] | [0.07566777 0.45703129 0.92347821 0.68671879] | 1H NMR | 600 MHz | CDCl3 | 0.99 (d, 6H, J = 7.6 Hz), 1.08 (d, 6H, J = 7.6 Hz), 1.54 (qq, 2H, J = 7.6, 7.6 Hz), 2.42 (s, 3H), 2.46 (s, 3H), 4.43 (s, 2H), 4.49 (s, 2H), 7.09 (dd, 1H, J = 7.6, 7.6 Hz), 7.26-7.30 (m, 7H), 7.33 (d, 2H, J = 7.6 Hz), 7.51-7.56 (m, 2H), 7.74 (d, 2H, J = 8.2 Hz), 7.82 (d, 2H, J = 8.2 Hz) | null | [('d', ['7.6Hz'], '6H', 0.99, 0.99), ('d', ['7.6Hz'], '6H', 1.08, 1.08), ('qq', ['7.6Hz', '7.6Hz'], '2H', 1.54, 1.54), ('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 2.46, 2.46), ('s', [], '2H', 4.43, 4.43), ('s', [], '2H', 4.49, 4.49), ('dd', ['7.6Hz', '7.6Hz'], '1H', 7.09, 7.09), ('m', [], '7H', 7.3, 7.26), ('d', ['7.6... | 40 | 16 | 40 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)Oc2c([Si](C(C)C)(C(C)C)OCC#CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)cccc2Br)cc1 | 42 | 42 | [0.07884361 0.33984379 0.22796987 0.42421876] | [0.07566777 0.45703129 0.92347821 0.68671879] | 13C NMR | 150 MHz | CDCl3 | 13.2, 17.4, 17.9, 21.3, 21.4, 52.6, 55.3, 70.2, 78.5, 117.7, 127.9, 128.0, 128.5, 128.8, 128.86, 128.90, 129.8, 130.0, 133.9, 134.7, 134.9, 135.1, 135.8, 136.8, 144.9, 145.6, 150.7 | null | [(13.2, None, None), (17.4, None, None), (17.9, None, None), (21.3, None, None), (21.4, None, None), (52.6, None, None), (55.3, None, None), (70.2, None, None), (78.5, None, None), (117.7, None, None), (127.9, None, None), (128.0, None, None), (128.5, None, None), (128.8, None, None), (128.86, None, None), (128.9, None... | 36 | 26 | 27 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)Oc2c([Si](C(C)C)(C(C)C)OCC#CN(Cc3ccccc3)C(=O)OC(C)(C)C)cccc2Br)cc1 | 42 | 42 | [0.07842937 0.71132814 0.22810796 0.79492195] | [0.07622009 0.82812507 0.92126895 0.92187507] | 1H NMR | 600 MHz | CDCl3 | 1.04 (d, 6H, J = 7.6 Hz), 1.15 (d, 6H, J = 7.6 Hz), 1.48 (brs, 9H), 1.58 (qq, 2H, J = 7.6, 7.6 Hz), 2.46 (s, 3H), 4.52 (s, 2H), 4.55 (s, 2H), 7.09 (dd, 1H, J = 7.6, 7.6 Hz), 7.27-7.34 (m, 7H), 7.51-7.55 (m, 1H), 7.58-7.63 (m, 1H), 7.83 (d, 2H, J = 8.3 Hz) | null | [('d', ['7.6Hz'], '6H', 1.04, 1.04), ('d', ['7.6Hz'], '6H', 1.15, 1.15), ('brs', [], '9H', 1.48, 1.48), ('qq', ['7.6Hz', '7.6Hz'], '2H', 1.58, 1.58), ('s', [], '3H', 2.46, 2.46), ('s', [], '2H', 4.52, 4.52), ('s', [], '2H', 4.55, 4.55), ('dd', ['7.6Hz', '7.6Hz'], '1H', 7.09, 7.09), ('m', [], '7H', 7.34, 7.27), ('m', []... | 42 | 14 | 42 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)Oc2c([Si](C(C)C)(C(C)C)OCC#CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc(F)cc2Br)cc1 | 44 | 44 | [0.07815321 0.71328126 0.22838413 0.79609379] | [0.07622009 0.82968756 0.92126895 0.90312503] | 1H NMR | 600 MHz | CDCl3 | 0.98 (d, 6H, J = 7.6 Hz), 1.07 (d, 6H, J = 6.8 Hz), 1.53 (qq, 2H, J = 7.6, 6.8 Hz), 2.42 (s, 3H), 2.47 (s, 3H), 4.48 (s, 2H), 4.51 (s, 2H), 7.24-7.30 (m, 9H), 7.34 (d, 2H, J = 8.2 Hz), 7.74 (d, 2H, J = 8.3 Hz), 7.82 (d, 2H, J = 8.3 Hz) | null | [('d', ['7.6Hz'], '6H', 0.98, 0.98), ('d', ['6.8Hz'], '6H', 1.07, 1.07), ('qq', ['7.6Hz', '6.8Hz'], '2H', 1.53, 1.53), ('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 2.47, 2.47), ('s', [], '2H', 4.48, 4.48), ('s', [], '2H', 4.51, 4.51), ('m', [], '9H', 7.3, 7.24), ('d', ['8.2Hz'], '2H', 7.34, 7.34), ('d', ['8.3Hz'], '2H'... | 39 | 15 | 39 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)Oc2c([Si](C(C)C)(C(C)C)OCC#CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc(F)cc2Br)cc1 | 44 | 44 | [0.07815321 0.71328126 0.22838413 0.79609379] | [0.07622009 0.82968756 0.92126895 0.90312503] | 13C NMR | 150 MHz | CDCl3 | 13.0, 17.3, 17.7, 21.2, 21.4, 52.7, 55.3, 69.9, 78.8, 117.9 (d, JCF = 8.7 Hz), 122.5 (d, JCF = 26.0 Hz), 122.6 (d, JCF = 20.2 Hz), 127.9, 128.5, 128.7, 128.8, 129.9, 130.0, 134.5, 134.8, 135.0, 136.1 (d, JCF = 4.3 Hz), 144.9, 145.8, 146.9, 160.2 (d, JCF = 254 Hz) | null | [(13.0, None, None), (17.3, None, None), (17.7, None, None), (21.2, None, None), (21.4, None, None), (52.7, None, None), (55.3, None, None), (69.9, None, None), (78.8, None, None), (117.9, 'd', 8.7), (122.5, 'd', 26.0), (122.6, 'd', 20.2), (127.9, None, None), (128.5, None, None), (128.7, None, None), (128.8, None, Non... | 36 | 26 | 26 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)Oc2c([Si](C(C)C)(C(C)C)OCC#CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc(Cl)cc2Br)cc1 | 45 | 46 | [0.07829129 0.80625006 0.23570235 0.89062507] | [0.07566777 0.11015625 0.92182129 0.18203126] | 1H NMR | 600 MHz | CDCl3 | 0.98 (d, 6H, J = 7.6 Hz), 1.07 (d, 6H, J = 6.9 Hz), 1.52 (qq, 2H, J = 7.6, 6.9 Hz), 2.42 (s, 3H), 2.47 (s, 3H), 4.49 (s, 2H), 4.51 (s, 2H), 7.27-7.30 (m, 7H), 7.34 (d, 2H, J = 8.3 Hz), 7.49 (d, 1H, J = 2.0 Hz), 7.52 (d, 1H, J = 2.0 Hz), 7.74 (d, 2H, J = 8.3 Hz), 7.81 (d, 2H, J = 8.3 Hz) | null | [('d', ['7.6Hz'], '6H', 0.98, 0.98), ('d', ['6.9Hz'], '6H', 1.07, 1.07), ('qq', ['7.6Hz', '6.9Hz'], '2H', 1.52, 1.52), ('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 2.47, 2.47), ('s', [], '2H', 4.49, 4.49), ('s', [], '2H', 4.51, 4.51), ('m', [], '7H', 7.3, 7.27), ('d', ['8.3Hz'], '2H', 7.34, 7.34), ('d', ['2.0Hz'], '1H'... | 39 | 15 | 39 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)Oc2c([Si](C(C)C)(C(C)C)OCC#CN(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)cccc2Br)cc1 | 47 | 47 | [0.07849841 0.38046877 0.22810796 0.46406251] | [0.07511545 0.49375002 0.92347821 0.72265632] | 1H NMR | 600 MHz | CDCl3 | 1.04 (d, 6H, J = 7.6 Hz), 1.14 (d, 6H, J = 7.6 Hz), 1.60 (qq, 2H, J = 7.6, 7.6 Hz), 2.41 (s, 3H), 2.46 (s, 3H), 4.55 (s, 2H), 7.12 (dd, 1H, J = 7.6, 7.6 Hz), 7.21-7.25 (m, 4H), 7.28-7.36 (m, 5H), 7.54 (dd, 1H, J = 7.6, 1.4 Hz), 7.57 (d, 2H, J = 8.2 Hz), 7.65 (dd, 1H, J = 7.6, 1.4 Hz), 7.83 (d, 2H, J = 8.2 Hz) | null | [('d', ['7.6Hz'], '6H', 1.04, 1.04), ('d', ['7.6Hz'], '6H', 1.14, 1.14), ('qq', ['7.6Hz', '7.6Hz'], '2H', 1.6, 1.6), ('s', [], '3H', 2.41, 2.41), ('s', [], '3H', 2.46, 2.46), ('s', [], '2H', 4.55, 4.55), ('dd', ['7.6Hz', '7.6Hz'], '1H', 7.12, 7.12), ('m', [], '4H', 7.25, 7.21), ('m', [], '5H', 7.36, 7.28), ('dd', ['7.6... | 38 | 15 | 38 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)Oc2c([Si](C(C)C)(C(C)C)OCC#CN(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)cccc2Br)cc1 | 47 | 47 | [0.07849841 0.38046877 0.22810796 0.46406251] | [0.07511545 0.49375002 0.92347821 0.72265632] | 13C NMR | 150 MHz | CDCl3 | 13.2, 17.5, 17.9, 21.4, 52.7, 69.4, 78.9, 117.8, 126.6, 128.1, 128.45, 128.50, 128.9, 129.3, 129.80, 129.84, 133.4, 133.9, 134.7, 135.9, 136.8, 139.1, 145.3, 145.6, 150.7 | null | [(13.2, None, None), (17.5, None, None), (17.9, None, None), (21.4, None, None), (52.7, None, None), (69.4, None, None), (78.9, None, None), (117.8, None, None), (126.6, None, None), (128.1, None, None), (128.45, None, None), (128.5, None, None), (128.9, None, None), (129.3, None, None), (129.8, None, None), (129.84, N... | 35 | 25 | 25 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)N(c2ccccc2)C#CC(c2ccccc2)O)cc1 | 48 | 48 | [0.61086536 0.64921878 0.72132926 0.70546876] | [0.07566777 0.75156256 0.92071661 0.88281257] | 1H NMR | 600 MHz | CDCl3 | 2.15 (d, 1H, J = 6.2 Hz), 2.42 (s, 3H), 5.60 (d, 1H, J = 6.2 Hz), 7.20 (d, 2H, J = 7.6 Hz), 7.23-7.25 (m, 2H), 7.31-7.36 (m, 4H), 7.38-7.41 (m, 2H), 7.50 (d, 2H, J = 8.3 Hz), 7.52-7.55 (m, 2H) | null | [('d', ['6.2Hz'], '1H', 2.15, 2.15), ('s', [], '3H', 2.42, 2.42), ('d', ['6.2Hz'], '1H', 5.6, 5.6), ('d', ['7.6Hz'], '2H', 7.2, 7.2), ('m', [], '2H', 7.25, 7.23), ('m', [], '4H', 7.36, 7.31), ('m', [], '2H', 7.41, 7.38), ('d', ['8.3Hz'], '2H', 7.5, 7.5), ('m', [], '2H', 7.55, 7.52)] | 19 | 11 | 19 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)N(c2ccccc2)C#CC(c2ccccc2)O)cc1 | 48 | 48 | [0.61086536 0.64921878 0.72132926 0.70546876] | [0.07566777 0.75156256 0.92071661 0.88281257] | 13C NMR | 150 MHz | CDCl3 | 21.3, 64.6, 70.6, 80.4, 126.5, 127.0, 128.4, 128.5, 128.6, 128.8, 129.4, 129.8, 132.9, 138.7, 141.0, 145.4 | null | [(21.3, None, None), (64.6, None, None), (70.6, None, None), (80.4, None, None), (126.5, None, None), (127.0, None, None), (128.4, None, None), (128.5, None, None), (128.6, None, None), (128.8, None, None), (129.4, None, None), (129.8, None, None), (132.9, None, None), (138.7, None, None), (141.0, None, None), (145.4, ... | 22 | 16 | 16 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)Oc2c([Si](C(C)C)(C(C)C)OC(c3ccccc3)C#CN(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)cccc2Br)cc1 | 49 | 49 | [0.07849841 0.1881836 0.22810796 0.27265626] | [0.07511545 0.30175783 0.92347821 0.55156253] | 1H NMR | 600 MHz | CDCl3 | 1.00 (d, 3H, J = 7.6 Hz), 1.05 (d, 3H, J = 7.6 Hz), 1.09 (d, 3H, J = 7.6 Hz), 1.12 (d, 3H, J = 7.6 Hz), 1.61-1.69 (m, 2H), 2.40 (s, 3H), 2.46 (s, 3H), 5.65 (s, 1H), 6.94 (dd, 1H, J = 7.6, 7.6 Hz), 7.10-7.14 (m, 4H), 7.26-7.28 (m, 3H), 7.30-7.34 (m, 3H), 7.36-7.41 (m, 4H), 7.46-7.50 (m, 3H), 7.67 (dd, 1H, J = 7.6, 1.4 H... | null | [('d', ['7.6Hz'], '3H', 1.0, 1.0), ('d', ['7.6Hz'], '3H', 1.05, 1.05), ('d', ['7.6Hz'], '3H', 1.09, 1.09), ('d', ['7.6Hz'], '3H', 1.12, 1.12), ('m', [], '2H', 1.69, 1.61), ('s', [], '3H', 2.4, 2.4), ('s', [], '3H', 2.46, 2.46), ('s', [], '1H', 5.65, 5.65), ('dd', ['7.6Hz', '7.6Hz'], '1H', 6.94, 6.94), ('m', [], '4H', 7... | 42 | 18 | 42 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(C)=O)cccc2)cc1 | 50 | 50 | [0.07787705 0.63750003 0.15989649 0.70156251] | [0.07622009 0.72734378 0.92237353 0.83750006] | 1H NMR | 600 MHz | CDCl3 | 2.34 (s, 3H), 2.44 (s, 3H), 4.75 (brs, 2H), 6.74 (brd, 1H, J =7.6 Hz), 7.16-7.24 (m, 5H), 7.26-7.34 (m, 4H), 7.50 (brd, 2H, J = 8.2 Hz), 7.56 (dd, 1H, J =7.6, 1.4 Hz) | null | [('s', [], '3H', 2.34, 2.34), ('s', [], '3H', 2.44, 2.44), ('brs', [], '2H', 4.75, 4.75), ('brd', ['7.6Hz'], '1H', 6.74, 6.74), ('m', [], '5H', 7.24, 7.16), ('m', [], '4H', 7.34, 7.26), ('brd', ['8.2Hz'], '2H', 7.5, 7.5), ('dd', ['7.6Hz', '1.4Hz'], '1H', 7.56, 7.56)] | 21 | 12 | 21 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(C)=O)cccc2)cc1 | 50 | 50 | [0.07787705 0.63750003 0.15989649 0.70156251] | [0.07622009 0.72734378 0.92237353 0.83750006] | 13C NMR | 150 MHz | CDCl3 | 21.2, 29.5, 55.5, 128.27, 128.34, 128.5, 128.7, 129.5, 129.7, 129.8, 130.1, 131.4, 135.4, 135.6, 136.6, 141.7, 144.1, 201.1 | null | [(21.2, None, None), (29.5, None, None), (55.5, None, None), (128.27, None, None), (128.34, None, None), (128.5, None, None), (128.7, None, None), (129.5, None, None), (129.7, None, None), (129.8, None, None), (130.1, None, None), (131.4, None, None), (135.4, None, None), (135.6, None, None), (136.6, None, None), (141.... | 22 | 18 | 18 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(C)=C(Br)Br)cccc2)cc1 | 51 | 51 | [0.07787705 0.16894533 0.17204752 0.22773438] | [0.07622009 0.25507813 0.92126895 0.33007812] | 1H NMR | 600 MHz | CDCl3 | 2.30 (brs, 3H), 2.44 (s, 3H), 4.60 (d, 1H, J = 15.1 Hz), 4.80 (d, 1H, J = 15.1 Hz), 6.78 (brd, 1H, J =7.6 Hz), 7.08 (brd, 2H, J =6.9 Hz), 7.16-7.25 (m, 7H), 7.31 (dd, 1H, J =7.6, 7.6 Hz), 7.59 (brd, 2H, J = 8.2 Hz) | null | [('brs', [], '3H', 2.3, 2.3), ('s', [], '3H', 2.44, 2.44), ('d', ['15.1Hz'], '1H', 4.6, 4.6), ('d', ['15.1Hz'], '1H', 4.8, 4.8), ('brd', ['7.6Hz'], '1H', 6.78, 6.78), ('brd', ['6.9Hz'], '2H', 7.08, 7.08), ('m', [], '7H', 7.25, 7.16), ('dd', ['7.6Hz', '7.6Hz'], '1H', 7.31, 7.31), ('brd', ['8.2Hz'], '2H', 7.59, 7.59)] | 21 | 12 | 21 |
10.1002_anie.202300907 | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(C)=C(Br)Br)cccc2)cc1 | 51 | 51 | [0.07787705 0.16894533 0.17204752 0.22773438] | [0.07622009 0.25507813 0.92126895 0.33007812] | 13C NMR | 150 MHz | CDCl3 | 21.2, 24.9, 55.5, 90.2, 128.1, 128.5, 128.6, 128.7, 128.8, 129.7, 129.8, 129.9, 131.2, 135.9, 137.4, 137.6, 142.86, 142.95, 144.1 | null | [(21.2, None, None), (24.9, None, None), (55.5, None, None), (90.2, None, None), (128.1, None, None), (128.5, None, None), (128.6, None, None), (128.7, None, None), (128.8, None, None), (129.7, None, None), (129.8, None, None), (129.9, None, None), (131.2, None, None), (135.9, None, None), (137.4, None, None), (137.6, ... | 23 | 19 | 19 |
10.1002_anie.202300907 | Cc1c(-c2ccccc2)n(Cc2ccccc2)c2ccccc12 | 51 | 51 | [0.07836033 0.58984379 0.17508529 0.64609381] | [0.07677241 0.67265628 0.92016427 0.72578129] | 1H NMR | 600 MHz | CDCl3 | 2.31 (s, 3H), 5.23 (s, 2H), 6.94 (brd, 2H, J = 7.6 Hz), 7.13-7.23 (m, 6H), 7.31-7.41 (m, 5H), 7.61-7.64 (m, 1H) | null | [('s', [], '3H', 2.31, 2.31), ('s', [], '2H', 5.23, 5.23), ('brd', ['7.6Hz'], '2H', 6.94, 6.94), ('m', [], '6H', 7.23, 7.13), ('m', [], '5H', 7.41, 7.31), ('m', [], '1H', 7.64, 7.61)] | 19 | 12 | 19 |
10.1002_anie.202300907 | Cc1c(-c2ccccc2)n(Cc2ccccc2)c2ccccc12 | 51 | 51 | [0.07836033 0.58984379 0.17508529 0.64609381] | [0.07677241 0.67265628 0.92016427 0.72578129] | 13C NMR | 150 MHz | CDCl3 | 9.0, 47.4, 109.3, 110.4, 119.1, 119.6, 122.2, 126.3, 127.3, 128.2, 128.6, 128.9, 129.1, 130.8, 132.3, 137.1, 138.1, 138.9 | null | [(9.0, None, None), (47.4, None, None), (109.3, None, None), (110.4, None, None), (119.1, None, None), (119.6, None, None), (122.2, None, None), (126.3, None, None), (127.3, None, None), (128.2, None, None), (128.6, None, None), (128.9, None, None), (129.1, None, None), (130.8, None, None), (132.3, None, None), (137.1,... | 22 | 18 | 18 |
10.1021_acs.orglett.6b00241 | O=C(Nc1cccc[n+]1[O-])c1ccccc1 | 2 | 2 | [0.20076814 0.74921879 0.34326659 0.80625006] | [0.14802163 0.09375001 0.84836274 0.41445314] | 1H NMR | 400 MHz | CDCl3 | 10.94 (s, 1H), 8.62 (dd, J = 8.5 Hz , J = 1.7 Hz, 1H), 8.31 (dd, J = 6.5 Hz, J = 1.2 Hz, 1H), 8.03-8.01 (m, 2H), 7.64-7.60 (m, 1H), 7.56-7.52 (m, 2H), 7.43-7.38 (m, 1H), 7.06-7.02 (m, 1H) | null | [('s', [], '1H', 10.94, 10.94), ('dd', "['8.5Hz', '1.7Hz']", '1H', 8.62, 8.62), ('dd', "['6.5Hz', '1.2Hz']", '1H', 8.31, 8.31), ('m', [], '2H', 8.03, 8.01), ('m', [], '1H', 7.64, 7.6), ('m', [], '2H', 7.56, 7.52), ('m', [], '1H', 7.43, 7.38), ('m', [], '1H', 7.06, 7.02)] | 10 | 8 | 10 |
10.1021_acs.orglett.6b00241 | O=C(Nc1cccc[n+]1[O-])c1ccccc1 | 2 | 2 | [0.20076814 0.74921879 0.34326659 0.80625006] | [0.14802163 0.09375001 0.84836274 0.41445314] | 13C NMR | 100 MHz | CDCl3 | 165.3, 144.5, 137.1, 133.1, 132.9, 129.0, 128.3, 127.7, 118.7, 114.8 | null | [(165.3, None, None), (144.5, None, None), (137.1, None, None), (133.1, None, None), (132.9, None, None), (129.0, None, None), (128.3, None, None), (127.7, None, None), (118.7, None, None), (114.8, None, None)] | 12 | 10 | 10 |
10.1021_ol102144g | C[C@H](O)c1ccco1 | 2 | 2 | [0.43373163 0.21992188 0.51461398 0.27070313] | [0.14356618 0.29199221 0.85431985 0.80000005] | 1H NMR | 600 MHz CDCl3 | CDCl3 | 7.30 (d, J = 1.8, 1H), 6.26 (dd, J = 3.0, 1.8 Hz, 1H), 6.15 (d, J = 3.0, 1H), 4.78 (dq, J =6.6, 6.6 Hz, 1H), 3.11 (s, 1H), 1.46 (d, J = 6.6 Hz, 3H) | null | [('d', "['1.8Hz']", '1H', 7.3, 7.3), ('dd', ['3.0Hz', '1.8Hz'], '1H', 6.26, 6.26), ('d', "['3.0Hz']", '1H', 6.15, 6.15), ('dq', ['6.6Hz', '6.6Hz'], '1H', 4.78, 4.78), ('s', [], '1H', 3.11, 3.11), ('d', ['6.6Hz'], '3H', 1.46, 1.46)] | 8 | 6 | 8 |
10.1021_ol102144g | C[C@@H](O)c1ccco1 | 5 | 5 | [0.45799634 0.13671876 0.5388787 0.18789064] | [0.14356618 0.20839845 0.85431985 0.67578133] | 1H NMR | 270 MHz CDCl3 | CDCl3 | 7.36 (d, J = 1.7, 1H), 6.31 (dd, J = 3.2, 2.0 Hz, 1H), 6.22 (d, J = 3.2, 1H), 4.87 (dq, J = 6.4, 6.4 Hz, 1H), 2.19 (bs, 1H), 1.53 (d, J = 6.7 Hz, 3H) | null | [('d', "['1.7Hz']", '1H', 7.36, 7.36), ('dd', ['3.2Hz', '2.0Hz'], '1H', 6.31, 6.31), ('d', "['3.2Hz']", '1H', 6.22, 6.22), ('dq', ['6.4Hz', '6.4Hz'], '1H', 4.87, 4.87), ('brs', [], '1H', 2.19, 2.19), ('d', ['6.7Hz'], '3H', 1.53, 1.53)] | 8 | 6 | 8 |
10.1039_c6cc03227c | CC1C=CC(CN(S(C2C=CC=CC=2)(=O)=O)S(C2C=CC=CC=2)(=O)=O)=CC=1 | 2 | 2 | [0.09444664 0.63046881 0.26815112 0.67031251] | [0.09223736 0.68281254 0.90249011 0.76875004] | 1H NMR | 500 MHz | CDCl3 | 7.78 (d, J= 7.5 Hz, 4H), 7.56 (t, J = 7.5 Hz, 2H), 7.42 (t, J = 8.0 Hz, 4H), 7.26-7.23 (m, 2H), 7.03 (d, J = 7.5 Hz, 2H), 4.89 (s, 2H), 2.32 (s, 3H) | null | [('d', ['7.5Hz'], '4H', 7.78, 7.78), ('t', ['7.5Hz'], '2H', 7.56, 7.56), ('t', ['8.0Hz'], '4H', 7.42, 7.42), ('m', [], '2H', 7.26, 7.23), ('d', ['7.5Hz'], '2H', 7.03, 7.03), ('s', [], '2H', 4.89, 4.89), ('s', [], '3H', 2.32, 2.32)] | 19 | 7 | 19 |
10.1039_c6cc03227c | CC1C=CC(CN(S(C2C=CC=CC=2)(=O)=O)S(C2C=CC=CC=2)(=O)=O)=CC=1 | 2 | 2 | [0.09444664 0.63046881 0.26815112 0.67031251] | [0.09223736 0.68281254 0.90249011 0.76875004] | 13C NMR | 125 MHz | CDCl3 | 140.0, 137.8, 133.4, 131.4, 129.1, 128.9, 128.7, 128.0, 52.2, 21.0 | null | [(140.0, None, None), (137.8, None, None), (133.4, None, None), (131.4, None, None), (129.1, None, None), (128.9, None, None), (128.7, None, None), (128.0, None, None), (52.2, None, None), (21.0, None, None)] | 20 | 10 | 10 |
10.1039_c6cc03227c | CC1C=C(CN(S(C2C=CC=CC=2)(=O)=O)S(C2C=CC=CC=2)(=O)=O)C=CC=1 | 2 | 2 | [0.09499895 0.81562504 0.26815112 0.85468754] | [0.09223736 0.88281257 0.90304235 0.89531253] | 1H NMR | 500 MHz | CDCl3 | 7.80 (dd, J = 1.0, 8.5 Hz, 4H), 7.58 (t, J = 7.5 Hz, 2H), 7.44 (t, J = 8.0 Hz, 4H), 7.16-7.03 (m, 4H), 4.91 (s, 2H), 2.21 (s, 3H) | null | [('dd', ['1.0Hz', '8.5Hz'], '4H', 7.8, 7.8), ('t', ['7.5Hz'], '2H', 7.58, 7.58), ('t', ['8.0Hz'], '4H', 7.44, 7.44), ('m', [], '4H', 7.16, 7.03), ('s', [], '2H', 4.91, 4.91), ('s', [], '3H', 2.21, 2.21)] | 19 | 9 | 19 |
10.1039_c6cc03227c | CC1C=C(CN(S(C2C=CC=CC=2)(=O)=O)S(C2C=CC=CC=2)(=O)=O)C=CC=1 | 2 | 2 | [0.09499895 0.81562504 0.26815112 0.85468754] | [0.09223736 0.88281257 0.90304235 0.89531253] | 13C NMR | 125 MHz | CDCl3 | 140.0, 138.0, 134.1, 133.5, 129.5, 128.7, 128.7, 128.2, 128.0, 126.1, 52.5, 21.1 | null | [(140.0, None, None), (138.0, None, None), (134.1, None, None), (133.5, None, None), (129.5, None, None), (128.7, None, None), (128.7, None, None), (128.2, None, None), (128.0, None, None), (126.1, None, None), (52.5, None, None), (21.1, None, None)] | 20 | 12 | 12 |
10.1039_c6cc03227c | S(N(S(C1=CC=CC=C1)(=O)=O)CC1=CC=CC=C1C)(=O)(=O)C1C=CC=CC=1 | 3 | 3 | [0.0947228 0.24101564 0.24578219 0.28320314] | [0.09168504 0.3074219 0.90469937 0.43164066] | 1H NMR | 500 MHz | CDCl3 | 7.82-7.77 (m, 4H), 7.60-7.55 (m, 2H), 7.46-7.40 (m, 4H), 7.21 (d, J = 7.5 Hz, 1H), 7.12 (td, J = 1.0, 7.5 Hz, 1H), 7.04 (d, J = 7.5 Hz, 1H), 6.96 (t, J = 7.5 Hz, 1H), 5.02 (s, 2H), 2.30 (s, 3H) | null | [('m', [], '4H', 7.82, 7.77), ('m', [], '2H', 7.6, 7.55), ('m', [], '4H', 7.46, 7.4), ('d', ['7.5Hz'], '1H', 7.21, 7.21), ('td', ['1.0Hz', '7.5Hz'], '1H', 7.12, 7.12), ('d', ['7.5Hz'], '1H', 7.04, 7.04), ('t', ['7.5Hz'], '1H', 6.96, 6.96), ('s', [], '2H', 5.02, 5.02), ('s', [], '3H', 2.3, 2.3)] | 19 | 9 | 19 |
10.1039_c6cc03227c | S(N(S(C1=CC=CC=C1)(=O)=O)CC1=CC=CC=C1C)(=O)(=O)C1C=CC=CC=1 | 3 | 3 | [0.0947228 0.24101564 0.24578219 0.28320314] | [0.09168504 0.3074219 0.90469937 0.43164066] | 13C NMR | 125 MHz | CDCl3 | 139.9, 136.3, 133.5, 132.0, 130.2, 129.2, 128.7, 128.0, 127.8, 125.9, 50.0, 19.1 | null | [(139.9, None, None), (136.3, None, None), (133.5, None, None), (132.0, None, None), (130.2, None, None), (129.2, None, None), (128.7, None, None), (128.0, None, None), (127.8, None, None), (125.9, None, None), (50.0, None, None), (19.1, None, None)] | 20 | 12 | 12 |
10.1039_c6cc03227c | COC1C=C(CN(S(=O)(=O)C2C=CC=CC=2)S(=O)(=O)C2C=CC=CC=2)C=CC=1 | 3 | 3 | [0.09465375 0.48125003 0.28803461 0.52187501] | [0.09223736 0.54765628 0.90469937 0.67265628] | 1H NMR | 300 MHz | CDCl3 | 7.84-7.78 (m, 4H), 7.61-7.53 (m, 2H), 7.47-7.39 (m, 4H), 7.17 (t, J = 8.1 Hz, 1H), 6.94 (d, J = 7.5 Hz, 1H), 6.86-6.84 (m, 1H), 6.82-6.76 (m, 1H), 4.92 (s, 2H), 3.65 (s, 3H) | null | [('m', [], '4H', 7.84, 7.78), ('m', [], '2H', 7.61, 7.53), ('m', [], '4H', 7.47, 7.39), ('t', ['8.1Hz'], '1H', 7.17, 7.17), ('d', ['7.5Hz'], '1H', 6.94, 6.94), ('m', [], '1H', 6.86, 6.84), ('m', [], '1H', 6.82, 6.76), ('s', [], '2H', 4.92, 4.92), ('s', [], '3H', 3.65, 3.65)] | 19 | 9 | 19 |
10.1039_c6cc03227c | COC1C=C(CN(S(=O)(=O)C2C=CC=CC=2)S(=O)(=O)C2C=CC=CC=2)C=CC=1 | 3 | 3 | [0.09465375 0.48125003 0.28803461 0.52187501] | [0.09223736 0.54765628 0.90469937 0.67265628] | 13C NMR | 75 MHz | CDCl3 | 159.5, 139.8, 135.7, 133.5, 129.3, 128.7, 128.0, 121.3, 114.2, 113.6, 55.0, 52.4 | null | [(159.5, None, None), (139.8, None, None), (135.7, None, None), (133.5, None, None), (129.3, None, None), (128.7, None, None), (128.0, None, None), (121.3, None, None), (114.2, None, None), (113.6, None, None), (55.0, None, None), (52.4, None, None)] | 20 | 12 | 12 |
10.1039_c6cc03227c | S(N(Cc1ccc(F)cc1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 3 | 3 | [0.09548224 0.72109376 0.2717412 0.76484379] | [0.09168504 0.78984378 0.90469937 0.91328129] | 1H NMR | 500 MHz | CDCl3 | 7.80 (d, J = 7.5 Hz, 4H), 7.60 (t, J = 7.5 Hz, 2H), 7.46 (t, J = 8.0 Hz, 4H), 7.37 (dd, J = 5.5, 8.5 Hz, 2H), 6.93 (t, J = 9.0 Hz, 2H), 4.89 (s, 2H) | null | [('d', ['7.5Hz'], '4H', 7.8, 7.8), ('t', ['7.5Hz'], '2H', 7.6, 7.6), ('t', ['8.0Hz'], '4H', 7.46, 7.46), ('dd', ['5.5Hz', '8.5Hz'], '2H', 7.37, 7.37), ('t', ['9.0Hz'], '2H', 6.93, 6.93), ('s', [], '2H', 4.89, 4.89)] | 16 | 6 | 16 |
10.1039_c6cc03227c | S(N(Cc1ccc(F)cc1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 3 | 3 | [0.09548224 0.72109376 0.2717412 0.76484379] | [0.09168504 0.78984378 0.90469937 0.91328129] | 13C NMR | 125 MHz | CDCl3 | 163.5 (d, J = 245.7 Hz), 139.8, 133.6, 131.1 (d, J = 8.1 Hz), 130.3 (d, J = 2.5 Hz), 128.8, 128.0, 115.3 (d, J = 21.3 Hz), 51.6 | null | [(163.5, 'd', 245.7), (139.8, None, None), (133.6, None, None), (131.1, 'd', 8.1), (130.3, 'd', 2.5), (128.8, None, None), (128.0, None, None), (115.3, 'd', 21.3), (51.6, None, None)] | 19 | 9 | 9 |
10.1039_c6cc03227c | S(N(Cc1ccc(Cl)cc1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 4 | 4 | [0.09582744 0.1288086 0.28113062 0.17158204] | [0.09278968 0.19648438 0.90359469 0.29296877] | 1H NMR | 300 MHz | CDCl3 | 7.82-7.77 (m, 4H), 7.63-7.57 (m, 2H), 7.49-7.41 (m, 4H), 7.32-7.26 (m, 2H), 7.22-7.16 (m, 2H), 4.88 (s, 2H) | null | [('m', [], '4H', 7.82, 7.77), ('m', [], '2H', 7.63, 7.57), ('m', [], '4H', 7.49, 7.41), ('m', [], '2H', 7.32, 7.26), ('m', [], '2H', 7.22, 7.16), ('s', [], '2H', 4.88, 4.88)] | 16 | 6 | 16 |
10.1039_c6cc03227c | S(N(Cc1ccc(Cl)cc1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 4 | 4 | [0.09582744 0.1288086 0.28113062 0.17158204] | [0.09278968 0.19648438 0.90359469 0.29296877] | 13C NMR | 75 MHz | CDCl3 | 139.7, 134.0, 133.7, 133.0, 130.5, 128.8, 128.5, 128.0, 51.6 | null | [(139.7, None, None), (134.0, None, None), (133.7, None, None), (133.0, None, None), (130.5, None, None), (128.8, None, None), (128.5, None, None), (128.0, None, None), (51.6, None, None)] | 19 | 9 | 9 |
10.1039_c6cc03227c | S(N(Cc1cccc(Cl)c1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 4 | 4 | [0.09610359 0.34296876 0.28002599 0.38281254] | [0.09168504 0.40859376 0.90469937 0.53203128] | 1H NMR | 500 MHz | CDCl3 | 7.83 (d, J = 8.0 Hz, 4H), 7.61 (t, J = 7.5 Hz, 2H), 7.47 (t, J = 8.0 Hz, 4H), 7.28 (s, 1H), 7.23 (d, J = 8.0 Hz, 2H), 7.17 (t, J = 7.5 Hz, 1H), 4.90 (s, 2H) | null | [('d', ['8.0Hz'], '4H', 7.83, 7.83), ('t', ['7.5Hz'], '2H', 7.61, 7.61), ('t', ['8.0Hz'], '4H', 7.47, 7.47), ('s', [], '1H', 7.28, 7.28), ('d', ['8.0Hz'], '2H', 7.23, 7.23), ('t', ['7.5Hz'], '1H', 7.17, 7.17), ('s', [], '2H', 4.9, 4.9)] | 16 | 8 | 16 |
10.1039_c6cc03227c | S(N(Cc1cccc(Cl)c1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 4 | 4 | [0.09610359 0.34296876 0.28002599 0.38281254] | [0.09168504 0.40859376 0.90469937 0.53203128] | 13C NMR | 125 MHz | CDCl3 | 139.7, 136.4, 134.3, 133.8, 129.6, 129.0, 128.8, 128.2, 128.0, 127.0, 51.7 | null | [(139.7, None, None), (136.4, None, None), (134.3, None, None), (133.8, None, None), (129.6, None, None), (129.0, None, None), (128.8, None, None), (128.2, None, None), (128.0, None, None), (127.0, None, None), (51.7, None, None)] | 19 | 11 | 11 |
10.1039_c6cc03227c | S(N(Cc1ccc(Br)cc1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 4 | 4 | [0.09582744 0.58242189 0.28140679 0.62539064] | [0.09223736 0.65039062 0.90359469 0.74648439] | 1H NMR | 300 MHz | CDCl3 | 7.82-7.76 (m, 4H), 7.64-7.56 (m, 2H), 7.48 (t, J = 8.1 Hz, 4H), 7.37-7.32 (m, 2H), 7.24 (d, J = 8.4 Hz, 2H), 4.87 (s, 2H) | null | [('m', [], '4H', 7.82, 7.76), ('m', [], '2H', 7.64, 7.56), ('t', ['8.1Hz'], '4H', 7.48, 7.48), ('m', [], '2H', 7.37, 7.32), ('d', ['8.4Hz'], '2H', 7.24, 7.24), ('s', [], '2H', 4.87, 4.87)] | 16 | 6 | 16 |
10.1039_c6cc03227c | S(N(Cc1ccc(Br)cc1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 4 | 4 | [0.09582744 0.58242189 0.28140679 0.62539064] | [0.09223736 0.65039062 0.90359469 0.74648439] | 13C NMR | 75 MHz | CDCl3 | 139.7, 133.7, 133.5, 131.4, 130.8, 128.8, 128.0, 122.2, 51.7 | null | [(139.7, None, None), (133.7, None, None), (133.5, None, None), (131.4, None, None), (130.8, None, None), (128.8, None, None), (128.0, None, None), (122.2, None, None), (51.7, None, None)] | 19 | 9 | 9 |
10.1039_c6cc03227c | S(N(Cc1cccc(Br)c1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 4 | 4 | [0.09555127 0.79687507 0.28113062 0.83593757] | [0.09168504 0.86406253 0.90359469 0.90468751] | 1H NMR | 500 MHz | CDCl3 | 7.83 (dd, J = 1.0, 8.5 Hz, 4H), 7.63-7.57 (m, 2H), 7.48 (dd, J = 8.0, 8.0 Hz, 4H),7.42 (s, 1H), 7.38 (d, J = 8.0 Hz, 1H), 7.28 (d, J = 10.5 Hz, 1H), 7.11 (t, J = 7.5 Hz, 1H), 4.89 (s, 2H) | null | [('dd', ['1.0Hz', '8.5Hz'], '4H', 7.83, 7.83), ('m', [], '2H', 7.63, 7.57), ('dd', ['8.0Hz', '8.0Hz'], '4H', 7.48, 7.48), ('s', [], '1H', 7.42, 7.42), ('d', ['8.0Hz'], '1H', 7.38, 7.38), ('d', ['10.5Hz'], '1H', 7.28, 7.28), ('t', ['7.5Hz'], '1H', 7.11, 7.11), ('s', [], '2H', 4.89, 4.89)] | 16 | 8 | 16 |
10.1039_c6cc03227c | S(N(Cc1cccc(Br)c1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 4 | 4 | [0.09555127 0.79687507 0.28113062 0.83593757] | [0.09168504 0.86406253 0.90359469 0.90468751] | 13C NMR | 125 MHz | CDCl3 | 139.7, 136.6, 133.8, 131.8, 131.1, 129.9, 128.9, 128.0, 127.5, 122.4, 51.7 | null | [(139.7, None, None), (136.6, None, None), (133.8, None, None), (131.8, None, None), (131.1, None, None), (129.9, None, None), (128.9, None, None), (128.0, None, None), (127.5, None, None), (122.4, None, None), (51.7, None, None)] | 19 | 11 | 11 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)CC1C(Br)=CC=CC=1)(=O)(=O)C1C=CC=CC=1 | 5 | 5 | [0.09430855 0.21367189 0.24592025 0.27070313] | [0.09223736 0.29804688 0.90359469 0.39414065] | 1H NMR | 500 MHz | CDCl3 | 7.91 (dd, J = 1.0, 8.5 Hz, 4H), 7.64-7.59 (m, 2H), 7.50-7.45 (m, 5H), 7.16 (dd, J = 1.5, 7.5 Hz, 1H), 7.07-6.98 (m, 2H), 5.12 (s, 2H) | null | [('dd', ['1.0Hz', '8.5Hz'], '4H', 7.91, 7.91), ('m', [], '2H', 7.64, 7.59), ('m', [], '5H', 7.5, 7.45), ('dd', ['1.5Hz', '7.5Hz'], '1H', 7.16, 7.16), ('m', [], '2H', 7.07, 6.98), ('s', [], '2H', 5.12, 5.12)] | 16 | 8 | 16 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)CC1C(Br)=CC=CC=1)(=O)(=O)C1C=CC=CC=1 | 5 | 5 | [0.09430855 0.21367189 0.24592025 0.27070313] | [0.09223736 0.29804688 0.90359469 0.39414065] | 13C NMR | 125 MHz | CDCl3 | 139.5, 133.9, 133.7, 132.6, 129.3, 129.0, 128.9, 128.3, 127.2, 122.4, 52.3 | null | [(139.5, None, None), (133.9, None, None), (133.7, None, None), (132.6, None, None), (129.3, None, None), (129.0, None, None), (128.9, None, None), (128.3, None, None), (127.2, None, None), (122.4, None, None), (52.3, None, None)] | 19 | 11 | 11 |
10.1039_c6cc03227c | S(N(Cc1ccc(I)cc1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 5 | 5 | [0.09527512 0.47109376 0.26842729 0.51484379] | [0.09223736 0.53906254 0.90525171 0.63593754] | 1H NMR | 500 MHz | CDCl3 | 7.79 (d, J = 7.5 Hz, 4H), 7.60 (t, J = 7.5 Hz, 2H), 7.54 (d, J = 8.0 Hz, 2H), 7.45 (t, J = 7.5 Hz, 4H), 7.09 (d, J = 8.0 Hz, 2H), 4.85 (s, 2H) | null | [('d', ['7.5Hz'], '4H', 7.79, 7.79), ('t', ['7.5Hz'], '2H', 7.6, 7.6), ('d', ['8.0Hz'], '2H', 7.54, 7.54), ('t', ['7.5Hz'], '4H', 7.45, 7.45), ('d', ['8.0Hz'], '2H', 7.09, 7.09), ('s', [], '2H', 4.85, 4.85)] | 16 | 6 | 16 |
10.1039_c6cc03227c | S(N(Cc1ccc(I)cc1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 5 | 5 | [0.09527512 0.47109376 0.26842729 0.51484379] | [0.09223736 0.53906254 0.90525171 0.63593754] | 13C NMR | 125 MHz | CDCl3 | 139.7, 137.4, 134.2, 133.6, 130.9, 128.8, 127.9, 93.8, 51.8 | null | [(139.7, None, None), (137.4, None, None), (134.2, None, None), (133.6, None, None), (130.9, None, None), (128.8, None, None), (127.9, None, None), (93.8, None, None), (51.8, None, None)] | 19 | 9 | 9 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)CC1C(I)=CC=CC=1)(=O)(=O)C1C=CC=CC=1 | 5 | 5 | [0.09423952 0.68593751 0.24605834 0.74375006] | [0.09278968 0.77109381 0.90580395 0.89453132] | 1H NMR | 500 MHz | CDCl3 | 7.90 (d, J = 7.5 Hz, 4H), 7.78 (d, J = 7.5 Hz, 1H), 7.62 (t, J = 7.5 Hz, 2H), 7.48 (t, J = 8.0 Hz, 4H), 7.12 (d, J = 7.5 Hz, 1H), 7.03 (t, J = 7.5 Hz, 1H), 6.88 (t, J = 7.0 Hz, 1H), 5.04 (s, 2H) | null | [('d', ['7.5Hz'], '4H', 7.9, 7.9), ('d', ['7.5Hz'], '1H', 7.78, 7.78), ('t', ['7.5Hz'], '2H', 7.62, 7.62), ('t', ['8.0Hz'], '4H', 7.48, 7.48), ('d', ['7.5Hz'], '1H', 7.12, 7.12), ('t', ['7.5Hz'], '1H', 7.03, 7.03), ('t', ['7.0Hz'], '1H', 6.88, 6.88), ('s', [], '2H', 5.04, 5.04)] | 16 | 8 | 16 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)CC1C(I)=CC=CC=1)(=O)(=O)C1C=CC=CC=1 | 5 | 5 | [0.09423952 0.68593751 0.24605834 0.74375006] | [0.09278968 0.77109381 0.90580395 0.89453132] | 13C NMR | 125 MHz | CDCl3 | 139.5, 139.2, 136.5, 133.9, 129.1, 128.9, 128.7, 128.3, 128.0, 97.3, 57.3 | null | [(139.5, None, None), (139.2, None, None), (136.5, None, None), (133.9, None, None), (129.1, None, None), (128.9, None, None), (128.7, None, None), (128.3, None, None), (128.0, None, None), (97.3, None, None), (57.3, None, None)] | 19 | 11 | 11 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)CC1C=CC(C(F)(F)F)=CC=1)(=O)(=O)C1C=CC=CC=1 | 6 | 6 | [0.09610359 0.12773439 0.29052007 0.17285158] | [0.09223736 0.19628908 0.90469937 0.29316407] | 1H NMR | 500 MHz | CDCl3 | 7.80 (d, J = 8.0 Hz, 4H), 7.61 (t, J = 7.0 Hz, 2H), 7.49-7.41 (m, 8H), 4.98 (s, 2H) | null | [('d', ['8.0Hz'], '4H', 7.8, 7.8), ('t', ['7.0Hz'], '2H', 7.61, 7.61), ('m', [], '8H', 7.49, 7.41), ('s', [], '2H', 4.98, 4.98)] | 16 | 6 | 16 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)CC1C=CC(C(F)(F)F)=CC=1)(=O)(=O)C1C=CC=CC=1 | 6 | 6 | [0.09610359 0.12773439 0.29052007 0.17285158] | [0.09223736 0.19628908 0.90469937 0.29316407] | 13C NMR | 125 MHz | CDCl3 | 138.7, 137.5, 132.8, 129.4, 129.1, 128.3, 128.2, 127.9, 127.2, 127.0, 124.2 (q, J = 7.5 Hz), 121.8, 50.8 | null | [(138.7, None, None), (137.5, None, None), (132.8, None, None), (129.4, None, None), (129.1, None, None), (128.3, None, None), (128.2, None, None), (127.9, None, None), (127.2, None, None), (127.0, None, None), (124.2, 'q', 7.5), (121.8, None, None), (50.8, None, None)] | 20 | 10 | 13 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)CC1SC=CC=1)(=O)(=O)C1C=CC=CC=1 | 6 | 6 | [0.09520607 0.34414064 0.2416398 0.38164065] | [0.09223736 0.4089844 0.90304235 0.53242192] | 1H NMR | 300 MHz | CDCl3 | 7.88-7.81 (m, 4H), 7.63-7.56 (m, 2H), 7.50-7.42 (m, 4H), 7.25 (dd, J = 1.2, 5.1 Hz, 1H), 7.12 (d, J = 2.7 Hz, 1H), 6.92 (dd, J = 3.6, 5.1 Hz, 1H), 5.09 (s, 2H) | null | [('m', [], '4H', 7.88, 7.81), ('m', [], '2H', 7.63, 7.56), ('m', [], '4H', 7.5, 7.42), ('dd', ['1.2Hz', '5.1Hz'], '1H', 7.25, 7.25), ('d', ['2.7Hz'], '1H', 7.12, 7.12), ('dd', ['3.6Hz', '5.1Hz'], '1H', 6.92, 6.92), ('s', [], '2H', 5.09, 5.09)] | 15 | 7 | 15 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)CC1SC=CC=1)(=O)(=O)C1C=CC=CC=1 | 6 | 6 | [0.09520607 0.34414064 0.2416398 0.38164065] | [0.09223736 0.4089844 0.90304235 0.53242192] | 13C NMR | 75 MHz | CDCl3 | 139.8, 137.2, 133.7, 129.4, 128.8, 127.9, 127.2, 126.4, 47.1 | null | [(139.8, None, None), (137.2, None, None), (133.7, None, None), (129.4, None, None), (128.8, None, None), (127.9, None, None), (127.2, None, None), (126.4, None, None), (47.1, None, None)] | 17 | 9 | 9 |
10.1039_c6cc03227c | S(N(Cc1ccc2occc2c1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 6 | 6 | [0.09562032 0.58515629 0.28389222 0.62421879] | [0.09278968 0.65000006 0.90249011 0.77343757] | 1H NMR | 500 MHz | CDCl3 | 7.77 (dd, J = 1.0, 8.0 Hz, 4H), 7.63-7.59 (m, 2H), 7.55-7.50 (m, 2H), 7.39-7.30 (m, 6H), 6.68-6.67 (m, 1H), 5.04 (s, 2H) | null | [('dd', ['1.0Hz', '8.0Hz'], '4H', 7.77, 7.77), ('m', [], '2H', 7.63, 7.59), ('m', [], '2H', 7.55, 7.5), ('m', [], '6H', 7.39, 7.3), ('m', [], '1H', 6.68, 6.67), ('s', [], '2H', 5.04, 5.04)] | 17 | 9 | 17 |
10.1039_c6cc03227c | S(N(Cc1ccc2occc2c1)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 6 | 6 | [0.09562032 0.58515629 0.28389222 0.62421879] | [0.09278968 0.65000006 0.90249011 0.77343757] | 13C NMR | 125 MHz | CDCl3 | 154.6, 145.5, 140.0, 133.5, 128.9, 128.7, 128.0, 127.4, 125.5, 122.4, 111.1, 106.5, 52.6 | null | [(154.6, None, None), (145.5, None, None), (140.0, None, None), (133.5, None, None), (128.9, None, None), (128.7, None, None), (128.0, None, None), (127.4, None, None), (125.5, None, None), (122.4, None, None), (111.1, None, None), (106.5, None, None), (52.6, None, None)] | 21 | 13 | 13 |
10.1039_c6cc03227c | S(N(Cc1cccc2ccccc12)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 6 | 7 | [0.09430855 0.82031257 0.24564411 0.88750003] | [0.09168504 0.09418946 0.90469937 0.21875002] | 1H NMR | 300 MHz | CDCl3 | 8.09 (d, J = 8.4 Hz, 1H), 7.81-7.72 (m, 5H), 7.69 (d, J = 8.4 Hz, 1H), 7.53-7.39 (m, 4H), 7.38-7.30 (m, 5H), 7.25-7.17 (m, 1H), 5.52 (s, 2H) | null | [('d', ['8.4Hz'], '1H', 8.09, 8.09), ('m', [], '5H', 7.81, 7.72), ('d', ['8.4Hz'], '1H', 7.69, 7.69), ('m', [], '4H', 7.53, 7.39), ('m', [], '5H', 7.38, 7.3), ('m', [], '1H', 7.25, 7.17), ('s', [], '2H', 5.52, 5.52)] | 19 | 11 | 19 |
10.1039_c6cc03227c | S(N(Cc1cccc2ccccc12)S(c1ccccc1)(=O)=O)(c1ccccc1)(=O)=O | 6 | 7 | [0.09430855 0.82031257 0.24564411 0.88750003] | [0.09168504 0.09418946 0.90469937 0.21875002] | 13C NMR | 75 MHz | CDCl3 | 139.6, 133.4, 133.3, 130.9, 129.1, 128.66, 128.62, 128.5, 127.8, 127.7, 126.4, 125.6, 124.8, 122.5, 50.6 | null | [(139.6, None, None), (133.4, None, None), (133.3, None, None), (130.9, None, None), (129.1, None, None), (128.66, None, None), (128.62, None, None), (128.5, None, None), (127.8, None, None), (127.7, None, None), (126.4, None, None), (125.6, None, None), (124.8, None, None), (122.5, None, None), (50.6, None, None)] | 23 | 15 | 15 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)CC1C=C2C(C=CC=C2)=CC=1)(=O)(=O)C1C=CC=CC=1 | 7 | 7 | [0.09444664 0.26933595 0.28803461 0.30839847] | [0.09223736 0.33515626 0.90469937 0.45937501] | 1H NMR | 500 MHz | CDCl3 | 7.78 (t, J = 8.0 Hz, 6H), 7.72-7.69 (m, 1H), 7.65 (d, J = 8.5 Hz, 1H), 7.50-7.43 (m, 5H), 7.31 (d, J = 7.5 Hz, 4H), 5.09 (s, 2H) | null | [('t', ['8.0Hz'], '6H', 7.78, 7.78), ('m', [], '1H', 7.72, 7.69), ('d', ['8.5Hz'], '1H', 7.65, 7.65), ('m', [], '5H', 7.5, 7.43), ('d', ['7.5Hz'], '4H', 7.31, 7.31), ('s', [], '2H', 5.09, 5.09)] | 19 | 11 | 19 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)CC1C=C2C(C=CC=C2)=CC=1)(=O)(=O)C1C=CC=CC=1 | 7 | 7 | [0.09444664 0.26933595 0.28803461 0.30839847] | [0.09223736 0.33515626 0.90469937 0.45937501] | 13C NMR | 125 MHz | CDCl3 | 139.8, 133.5, 132.86, 132.83, 131.6, 128.6, 128.4, 128.1, 127.99, 127.92, 127.4, 126.2, 126.18, 126.16, 52.6 | null | [(139.8, None, None), (133.5, None, None), (132.86, None, None), (132.83, None, None), (131.6, None, None), (128.6, None, None), (128.4, None, None), (128.1, None, None), (127.99, None, None), (127.92, None, None), (127.4, None, None), (126.2, None, None), (126.18, None, None), (126.16, None, None), (52.6, None, None)] | 23 | 15 | 15 |
10.1039_c6cc03227c | COC1C=CC(/C=C/N(S(=O)(=O)C2C=CC=CC=2)S(=O)(=O)C2C=CC=CC=2)=CC=1 | 7 | 7 | [0.09499895 0.50312504 0.29411015 0.57734379] | [0.09168504 0.59453128 0.90469937 0.71953128] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 8.0 Hz, 4H), 7.67 (t, J = 7.2 Hz, 2H), 7.56 (t, J = 8.0 Hz, 4H), 7.30 (d, J = 8.4 Hz, 2H), 6.87 (d, J = 8.4 Hz, 2H), 6.61 (d, J = 13.6 Hz, 1H), 6.38 (d, J = 13.6 Hz, 1H), 3.81 (s, 3H) | null | [('d', ['8.0Hz'], '4H', 8.0, 8.0), ('t', ['7.2Hz'], '2H', 7.67, 7.67), ('t', ['8.0Hz'], '4H', 7.56, 7.56), ('d', ['8.4Hz'], '2H', 7.3, 7.3), ('d', ['8.4Hz'], '2H', 6.87, 6.87), ('d', ['13.6Hz'], '1H', 6.61, 6.61), ('d', ['13.6Hz'], '1H', 6.38, 6.38), ('s', [], '3H', 3.81, 3.81)] | 19 | 8 | 19 |
10.1039_c6cc03227c | COC1C=CC(/C=C/N(S(=O)(=O)C2C=CC=CC=2)S(=O)(=O)C2C=CC=CC=2)=CC=1 | 7 | 7 | [0.09499895 0.50312504 0.29411015 0.57734379] | [0.09168504 0.59453128 0.90469937 0.71953128] | 13C NMR | 100 MHz | CDCl3 | 160.5, 139.5, 139.2, 133.8, 129.0, 128.6, 128.1, 126.2, 117.0, 114.1, 55.3 | null | [(160.5, None, None), (139.5, None, None), (139.2, None, None), (133.8, None, None), (129.0, None, None), (128.6, None, None), (128.1, None, None), (126.2, None, None), (117.0, None, None), (114.1, None, None), (55.3, None, None)] | 21 | 11 | 11 |
10.1039_c6cc03227c | COC1C=C(/C=C/N(S(=O)(=O)C2C=CC=CC=2)S(=O)(=O)C2C=CC=CC=2)C=CC=1 | 7 | 7 | [0.09527512 0.76015626 0.29383398 0.81796881] | [0.09168504 0.83593757 0.90359469 0.90468751] | 1H NMR | 500 MHz | CDCl3 | 8.02-7.97 (m, 4H), 7.69-7.64 (m, 2H), 7.58-7.53 (m, 4H), 7.28 (t, J = 8.0 Hz, 1H), 6.95 (d, J = 7.5 Hz, 1H), 6.90 (dd, J = 2.0, 11.0, 2H), 6.67 (d, J = 13.5 Hz, 1H), 6.53 (d, J = 13.5 Hz, 1H), 3.81 (s, 3H) | null | [('m', [], '4H', 8.02, 7.97), ('m', [], '2H', 7.69, 7.64), ('m', [], '4H', 7.58, 7.53), ('t', ['8.0Hz'], '1H', 7.28, 7.28), ('d', ['7.5Hz'], '1H', 6.95, 6.95), ('dd', "['2.0Hz', '11.0Hz']", '2H', 6.9, 6.9), ('d', ['13.5Hz'], '1H', 6.67, 6.67), ('d', ['13.5Hz'], '1H', 6.53, 6.53), ('s', [], '3H', 3.81, 3.81)] | 19 | 10 | 19 |
10.1039_c6cc03227c | COC1C=C(/C=C/N(S(=O)(=O)C2C=CC=CC=2)S(=O)(=O)C2C=CC=CC=2)C=CC=1 | 7 | 7 | [0.09527512 0.76015626 0.29383398 0.81796881] | [0.09168504 0.83593757 0.90359469 0.90468751] | 13C NMR | 125 MHz | CDCl3 | 159.8, 139.4, 138.8, 135.0, 133.9, 129.8, 129.1, 128.1, 119.8, 119.6, 115.0, 112.4, 55.3 | null | [(159.8, None, None), (139.4, None, None), (138.8, None, None), (135.0, None, None), (133.9, None, None), (129.8, None, None), (129.1, None, None), (128.1, None, None), (119.8, None, None), (119.6, None, None), (115.0, None, None), (112.4, None, None), (55.3, None, None)] | 21 | 13 | 13 |
10.1039_c6cc03227c | Cc1ccc(/C=C/N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 | 8 | 8 | [0.09582744 0.17734375 0.28831078 0.23515626] | [0.09223736 0.25156252 0.90469937 0.37578128] | 1H NMR | 400 MHz | CDCl3 | 8.0 (d, J = 8.0 Hz, 4H), 7.69 (t, J = 7.2 Hz, 2H), 7.57 (t, J = 8.0 Hz, 4H), 7.26 (d, J = 6.8 Hz, 2H), 7.16 (d, J = 8.0 Hz, 2H), 6.65 (d, J = 13.6 Hz, 1H), 6.48 (d, J = 13.6 Hz, 1H), 2.36 (s, 3H) | null | [('d', ['8.0Hz'], '4H', 8.0, 8.0), ('t', ['7.2Hz'], '2H', 7.69, 7.69), ('t', ['8.0Hz'], '4H', 7.57, 7.57), ('d', ['6.8Hz'], '2H', 7.26, 7.26), ('d', ['8.0Hz'], '2H', 7.16, 7.16), ('d', ['13.6Hz'], '1H', 6.65, 6.65), ('d', ['13.6Hz'], '1H', 6.48, 6.48), ('s', [], '3H', 2.36, 2.36)] | 19 | 8 | 19 |
10.1039_c6cc03227c | Cc1ccc(/C=C/N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 | 8 | 8 | [0.09582744 0.17734375 0.28831078 0.23515626] | [0.09223736 0.25156252 0.90469937 0.37578128] | 13C NMR | 100 MHz | CDCl3 | 139.5, 139.4, 139.3, 133.9, 130.8, 129.4, 129.0, 128.1, 127.1,118.3, 21.3 | null | [(139.5, None, None), (139.4, None, None), (139.3, None, None), (133.9, None, None), (130.8, None, None), (129.4, None, None), (129.0, None, None), (128.1, None, None), (127.1, None, None), (118.3, None, None), (21.3, None, None)] | 21 | 11 | 11 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C=C(C)C=CC=1)(=O)(=O)C1C=CC=CC=1 | 8 | 8 | [0.09555127 0.41796879 0.28775847 0.47578129] | [0.09223736 0.49218754 0.90469937 0.6171875 ] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 7.6 Hz, 4H), 7.69 (t, J = 7.2 Hz, 2H), 7.58 (t, J = 7.6 Hz, 4H), 7.24 (d, J = 7.2 Hz, 1H), 7.18 (t, J = 8.0 Hz, 3H), 6.67 (d, J = 14.0 Hz, 1H), 6.53 (d, J = 14.0 Hz, 1H), 2.35 (s, 3H) | null | [('d', ['7.6Hz'], '4H', 8.01, 8.01), ('t', ['7.2Hz'], '2H', 7.69, 7.69), ('t', ['7.6Hz'], '4H', 7.58, 7.58), ('d', ['7.2Hz'], '1H', 7.24, 7.24), ('t', ['8.0Hz'], '3H', 7.18, 7.18), ('d', ['14.0Hz'], '1H', 6.67, 6.67), ('d', ['14.0Hz'], '1H', 6.53, 6.53), ('s', [], '3H', 2.35, 2.35)] | 19 | 10 | 19 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C=C(C)C=CC=1)(=O)(=O)C1C=CC=CC=1 | 8 | 8 | [0.09555127 0.41796879 0.28775847 0.47578129] | [0.09223736 0.49218754 0.90469937 0.6171875 ] | 13C NMR | 100 MHz | CDCl3 | 139.5, 139.2, 138.4, 133.9, 133.6, 130.1, 129.0, 128.6, 128.1, 127.8, 124.4, 119.1, 21.2 | null | [(139.5, None, None), (139.2, None, None), (138.4, None, None), (133.9, None, None), (133.6, None, None), (130.1, None, None), (129.0, None, None), (128.6, None, None), (128.1, None, None), (127.8, None, None), (124.4, None, None), (119.1, None, None), (21.2, None, None)] | 21 | 13 | 13 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C=CC(F)=CC=1)(=O)(=O)C1C=CC=CC=1 | 9 | 9 | [0.09582744 0.09257813 0.29217701 0.15410157] | [0.09278968 0.16787111 0.90359469 0.29296877] | 1H NMR | 500 MHz | CDCl3 | 8.01-7.97 (m, 4H), 7.69 (t, J = 7.5 Hz, 2H), 7.57 (t, J = 8.0 Hz, 4H), 7.36-7.31 (m, 2H), 7.07-7.01 (m, 2H), 6.66 (d, J = 13.5 Hz, 1H), 6.46 (d, J = 13.5 Hz, 1H) | null | [('m', [], '4H', 8.01, 7.97), ('t', ['7.5Hz'], '2H', 7.69, 7.69), ('t', ['8.0Hz'], '4H', 7.57, 7.57), ('m', [], '2H', 7.36, 7.31), ('m', [], '2H', 7.07, 7.01), ('d', ['13.5Hz'], '1H', 6.66, 6.66), ('d', ['13.5Hz'], '1H', 6.46, 6.46)] | 16 | 7 | 16 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C=CC(F)=CC=1)(=O)(=O)C1C=CC=CC=1 | 9 | 9 | [0.09582744 0.09257813 0.29217701 0.15410157] | [0.09278968 0.16787111 0.90359469 0.29296877] | 13C NMR | 125 MHz | CDCl3 | 164.3 (d, J = 248.7 Hz), 139.4, 137.8, 134.0, 129.9 (d, J = 3.3 Hz), 129.1, 129.0 (d, J = 12.5 Hz), 128.1, 119.1 (d, J = 1.6 Hz), 115.9 (d, J = 21.7 Hz) | null | [(164.3, 'd', 248.7), (139.4, None, None), (137.8, None, None), (134.0, None, None), (129.9, 'd', 3.3), (129.1, None, None), (129.0, 'd', 12.5), (128.1, None, None), (119.1, 'd', 1.6), (115.9, 'd', 21.7)] | 20 | 10 | 10 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C=CC(Cl)=CC=1)(=O)(=O)C1C=CC=CC=1 | 9 | 9 | [0.09637975 0.33359377 0.30156646 0.39453129] | [0.09278968 0.4089844 0.90414703 0.53359376] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 8.0 Hz, 4H), 7.70 (t, J = 7.2 Hz, 2H), 7.58 (t, J = 7.6 Hz, 4H), 7.33 (dd, J = 8.4, 16.8 Hz, 4H), 6.67 (d, J = 13.6 Hz, 1H), 6.53 (d, J = 13.6 Hz, 1H) | null | [('d', ['8.0Hz'], '4H', 8.0, 8.0), ('t', ['7.2Hz'], '2H', 7.7, 7.7), ('t', ['7.6Hz'], '4H', 7.58, 7.58), ('dd', ['8.4Hz', '16.8Hz'], '4H', 7.33, 7.33), ('d', ['13.6Hz'], '1H', 6.67, 6.67), ('d', ['13.6Hz'], '1H', 6.53, 6.53)] | 16 | 7 | 16 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C=C(Cl)C=CC=1)(=O)(=O)C1C=CC=CC=1 | 9 | 9 | [0.09665592 0.57578127 0.30129029 0.6328125 ] | [0.09223736 0.65000006 0.90469937 0.77421878] | 1H NMR | 500 MHz | CDCl3 | 8.00 (dd, J = 0.5, 8.0 Hz, 4H), 7.69 (t, J = 7.5 Hz, 2H), 7.59-7.54 (m, 4H), 7.36-7.26 (m, 3H), 7.24-7.21 (m, 1H), 6.67 (d, J = 14.0 Hz, 1H), 6.57 (d, J = 14.0 Hz, 1H) | null | [('dd', ['0.5Hz', '8.0Hz'], '4H', 8.0, 8.0), ('t', ['7.5Hz'], '2H', 7.69, 7.69), ('m', [], '4H', 7.59, 7.54), ('m', [], '3H', 7.36, 7.26), ('m', [], '1H', 7.24, 7.21), ('d', ['14.0Hz'], '1H', 6.67, 6.67), ('d', ['14.0Hz'], '1H', 6.57, 6.57)] | 16 | 9 | 16 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C=C(Cl)C=CC=1)(=O)(=O)C1C=CC=CC=1 | 9 | 9 | [0.09665592 0.57578127 0.30129029 0.6328125 ] | [0.09223736 0.65000006 0.90469937 0.77421878] | 13C NMR | 125 MHz | CDCl3 | 139.3, 136.8, 135.5, 134.8, 134.1, 130.0, 129.2, 129.1, 128.1, 126.9, 125.4, 120.8 | null | [(139.3, None, None), (136.8, None, None), (135.5, None, None), (134.8, None, None), (134.1, None, None), (130.0, None, None), (129.2, None, None), (129.1, None, None), (128.1, None, None), (126.9, None, None), (125.4, None, None), (120.8, None, None)] | 20 | 12 | 12 |
10.1039_c6cc03227c | S(=O)(=O)(C1C=CC=CC=1)N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C=CC(Br)=CC=1 | 10 | 10 | [0.09555127 0.23164063 0.30101414 0.29296877] | [0.09168504 0.3074219 0.90580395 0.43125002] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 7.6 Hz, 4H), 7.70 (t, J = 7.6 Hz, 2H), 7.56 (t, J = 7.8 Hz, 4H), 7.49 (d, J = 8.4 Hz, 2H), 7.23 (d, J = 8.4 Hz, 2H), 6.66 (d, J = 13.6 Hz, 1H), 6.55 (d, J = 13.6 Hz, 1H) | null | [('d', ['7.6Hz'], '4H', 7.99, 7.99), ('t', ['7.6Hz'], '2H', 7.7, 7.7), ('t', ['7.8Hz'], '4H', 7.56, 7.56), ('d', ['8.4Hz'], '2H', 7.49, 7.49), ('d', ['8.4Hz'], '2H', 7.23, 7.23), ('d', ['13.6Hz'], '1H', 6.66, 6.66), ('d', ['13.6Hz'], '1H', 6.55, 6.55)] | 16 | 7 | 16 |
10.1039_c6cc03227c | S(=O)(=O)(C1C=CC=CC=1)N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C=CC(Br)=CC=1 | 10 | 10 | [0.09555127 0.23164063 0.30101414 0.29296877] | [0.09168504 0.3074219 0.90580395 0.43125002] | 13C NMR | 100 MHz | CDCl3 | 139.3, 137.4, 134.0, 132.6, 132.0, 129.1, 128.6, 128.1, 123.4, 120.0 | null | [(139.3, None, None), (137.4, None, None), (134.0, None, None), (132.6, None, None), (132.0, None, None), (129.1, None, None), (128.6, None, None), (128.1, None, None), (123.4, None, None), (120.0, None, None)] | 20 | 10 | 10 |
10.1039_c6cc03227c | C(c1cccc(/C=C/N(S(c2ccccc2)(=O)=O)S(c2ccccc2)(=O)=O)c1)(F)(F)F | 10 | 10 | [0.09582744 0.47343753 0.31178436 0.53125004] | [0.09223736 0.54804692 0.90304235 0.67304692] | 1H NMR | 500 MHz | CDCl3 | 7.90 (d, J = 7.0 Hz, 4H), 7.75-7.70 (m, 2H), 7.65-7.53 (m, 4H), 7.45 (t, J = 7.5 Hz, 4H), 6.18 (dd, J = 1.5, 4.5, 1H), 5.50 (d, J = 5.0 Hz, 1H) | null | [('d', ['7.0Hz'], '4H', 7.9, 7.9), ('m', [], '2H', 7.75, 7.7), ('m', [], '4H', 7.65, 7.53), ('t', ['7.5Hz'], '4H', 7.45, 7.45), ('dd', "['1.5Hz', '4.5Hz']", '1H', 6.18, 6.18), ('d', ['5.0Hz'], '1H', 5.5, 5.5)] | 16 | 9 | 16 |
10.1039_c6cc03227c | C(c1cccc(/C=C/N(S(c2ccccc2)(=O)=O)S(c2ccccc2)(=O)=O)c1)(F)(F)F | 10 | 10 | [0.09582744 0.47343753 0.31178436 0.53125004] | [0.09223736 0.54804692 0.90304235 0.67304692] | 13C NMR | 125 MHz | CDCl3 | 165.8, 138.6, 134.4, 133.8, 132.9, 129.7, 129.1, 128.5, 126.2, 126.0 (q, J = 10.6 Hz),124.1, 74.8 (d, J = 393.1 Hz), 29.6 | null | [(165.8, None, None), (138.6, None, None), (134.4, None, None), (133.8, None, None), (132.9, None, None), (129.7, None, None), (129.1, None, None), (128.5, None, None), (126.2, None, None), (126.0, 'q', 10.6), (124.1, None, None), (74.8, 'd', 393.1), (29.6, None, None)] | 21 | 13 | 13 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C=CC=CC=1)(=O)(=O)C1C=CC=CC=1 | 10 | 10 | [0.0947228 0.71484382 0.26649417 0.77265629] | [0.09168504 0.78906257 0.90525171 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 7.6 Hz, 4H), 7.67 (t, J = 7.6 Hz, 2H), 7.56 (t, J = 8.0 Hz, 4H), 7.38-7.32 (m, 5H), 6.71 (d, J = 14.0 Hz, 1H), 6.54 (d, J = 13.6 Hz, 1H) | null | [('d', ['7.6Hz'], '4H', 8.01, 8.01), ('t', ['7.6Hz'], '2H', 7.67, 7.67), ('t', ['8.0Hz'], '4H', 7.56, 7.56), ('m', [], '5H', 7.38, 7.32), ('d', ['14.0Hz'], '1H', 6.71, 6.71), ('d', ['13.6Hz'], '1H', 6.54, 6.54)] | 17 | 8 | 17 |
10.1039_c6cc03227c | S(N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C=CC=CC=1)(=O)(=O)C1C=CC=CC=1 | 10 | 10 | [0.0947228 0.71484382 0.26649417 0.77265629] | [0.09168504 0.78906257 0.90525171 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 139.5, 139.0, 133.9, 133.7, 129.3, 129.0, 128.8, 128.1, 127.2, 119.4 | null | [(139.5, None, None), (139.0, None, None), (133.9, None, None), (133.7, None, None), (129.3, None, None), (129.0, None, None), (128.8, None, None), (128.1, None, None), (127.2, None, None), (119.4, None, None)] | 20 | 10 | 10 |
10.1039_c6cc03227c | COC1C=C(/C=C/N(S(=O)(=O)C2C=CC=CC=2)S(=O)(=O)C2C=CC=CC=2)C(OC)=CC=1 | 11 | 11 | [0.09451567 0.11601563 0.266218 0.20273438] | [0.09168504 0.21484377 0.90469937 0.3386719 ] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 8.0 Hz, 4H), 7.68 (t, J = 7.6 Hz, 2H), 7.57 (t, J = 7.6 Hz, 4H), 6.89-6.79 (m, 4H), 6.63 (d, J = 13.6 Hz, 1H), 3.77 (s, 6H) | null | [('d', ['8.0Hz'], '4H', 8.01, 8.01), ('t', ['7.6Hz'], '2H', 7.68, 7.68), ('t', ['7.6Hz'], '4H', 7.57, 7.57), ('m', [], '4H', 6.89, 6.79), ('d', ['13.6Hz'], '1H', 6.63, 6.63), ('s', [], '6H', 3.77, 3.77)] | 21 | 10 | 21 |
10.1039_c6cc03227c | COC1C=C(/C=C/N(S(=O)(=O)C2C=CC=CC=2)S(=O)(=O)C2C=CC=CC=2)C(OC)=CC=1 | 11 | 11 | [0.09451567 0.11601563 0.266218 0.20273438] | [0.09168504 0.21484377 0.90469937 0.3386719 ] | 13C NMR | 100 MHz | CDCl3 | 153.4, 152.0, 139.6, 135.2, 133.8, 129.0, 128.2, 123.3, 120.4, 115.5, 113.7, 112.3, 56.0, 55.8 | null | [(153.4, None, None), (152.0, None, None), (139.6, None, None), (135.2, None, None), (133.8, None, None), (129.0, None, None), (128.2, None, None), (123.3, None, None), (120.4, None, None), (115.5, None, None), (113.7, None, None), (112.3, None, None), (56.0, None, None), (55.8, None, None)] | 22 | 14 | 14 |
10.1039_c6cc03227c | S(N(S(C1=CC=CC=C1)(=O)=O)/C=C/C1=CC=C(Cl)C=C1Cl)(C1=CC=CC=C1)(=O)=O | 11 | 11 | [0.09527512 0.38027345 0.30073797 0.43984376] | [0.09168504 0.45546876 0.90469937 0.57968752] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 7.6 Hz, 4H), 7.71 (t, J = 7.6 Hz, 2H), 7.60 (t, J = 8.0 Hz, 4H), 7.42-7.38 (m, 2H), 7.24 (dd, J = 1.2, 8.4 Hz, 1H), 7.00 (d, J = 13.6 Hz, 1H), 6.55 (d, J = 13.6 Hz, 1H) | null | [('d', ['7.6Hz'], '4H', 8.02, 8.02), ('t', ['7.6Hz'], '2H', 7.71, 7.71), ('t', ['8.0Hz'], '4H', 7.6, 7.6), ('m', [], '2H', 7.42, 7.38), ('dd', ['1.2Hz', '8.4Hz'], '1H', 7.24, 7.24), ('d', ['13.6Hz'], '1H', 7.0, 7.0), ('d', ['13.6Hz'], '1H', 6.55, 6.55)] | 15 | 8 | 15 |
10.1039_c6cc03227c | S(N(S(C1=CC=CC=C1)(=O)=O)/C=C/C1=CC=C(Cl)C=C1Cl)(C1=CC=CC=C1)(=O)=O | 11 | 11 | [0.09527512 0.38027345 0.30073797 0.43984376] | [0.09168504 0.45546876 0.90469937 0.57968752] | 13C NMR | 100 MHz | CDCl3 | 139.3, 135.4, 134.4, 134.1, 133.2, 130.8, 129.7, 129.1, 128.2, 128.1, 127.4, 122.4 | null | [(139.3, None, None), (135.4, None, None), (134.4, None, None), (134.1, None, None), (133.2, None, None), (130.8, None, None), (129.7, None, None), (129.1, None, None), (128.2, None, None), (128.1, None, None), (127.4, None, None), (122.4, None, None)] | 20 | 12 | 12 |
10.1039_c6cc03227c | S(N(S(C1=CC=CC=C1)(=O)=O)/C=C/C1=CC=C(Br)C=C1F)(C1=CC=CC=C1)(=O)=O | 11 | 11 | [0.09610359 0.62109375 0.30129029 0.68203126] | [0.09168504 0.69687506 0.90580395 0.84843753] | 1H NMR | 500 MHz | CDCl3 | 8.06-8.00 (m, 4H), 7.70 (t, J = 7.5 Hz, 2H), 7.59 (t, J = 8.0 Hz, 4H), 7.46 (dd, J = 6.0, 9.0 Hz, 1H), 7.34 (dd, J = 2.5, 8.0 Hz, 1H), 7.05 (td, J = 2.5, 8.0 Hz, 1H), 6.97 (d, J = 13.5 Hz, 1H), 6.45 (d, J = 13.5 Hz, 1H) | null | [('m', [], '4H', 8.06, 8.0), ('t', ['7.5Hz'], '2H', 7.7, 7.7), ('t', ['8.0Hz'], '4H', 7.59, 7.59), ('dd', ['6.0Hz', '9.0Hz'], '1H', 7.46, 7.46), ('dd', ['2.5Hz', '8.0Hz'], '1H', 7.34, 7.34), ('td', ['2.5Hz', '8.0Hz'], '1H', 7.05, 7.05), ('d', ['13.5Hz'], '1H', 6.97, 6.97), ('d', ['13.5Hz'], '1H', 6.45, 6.45)] | 15 | 8 | 15 |
10.1039_c6cc03227c | S(N(S(C1=CC=CC=C1)(=O)=O)/C=C/C1=CC=C(Br)C=C1F)(C1=CC=CC=C1)(=O)=O | 11 | 11 | [0.09610359 0.62109375 0.30129029 0.68203126] | [0.09168504 0.69687506 0.90580395 0.84843753] | 13C NMR | 125 MHz | CDCl3 | 163.6 (d, J = 252.5 Hz), 139.4, 136.1, 134.1, 130.4 (d, J = 3.6 Hz), 129.1, 128.7 (d, J = 8.5 Hz), 128.2, 124.3 (d, J =9.5 Hz), 121.9, 120.5 (d, J = 24.3 Hz), 115.2 (d, J = 21.1 Hz) | null | [(163.6, 'd', 252.5), (139.4, None, None), (136.1, None, None), (134.1, None, None), (130.4, 'd', 3.6), (129.1, None, None), (128.7, 'd', 8.5), (128.2, None, None), (124.3, 'd', 9.5), (121.9, None, None), (120.5, 'd', 24.3), (115.2, 'd', 21.1)] | 20 | 12 | 12 |
10.1039_c6cc03227c | S(N(S(C1=CC=CC=C1)(=O)=O)/C=C/C1=CC=CS1)(C1=CC=CC=C1)(=O)=O | 12 | 12 | [0.09527512 0.09462891 0.26179944 0.13310548] | [0.09113272 0.15 0.90525171 0.27421876] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 7.6 Hz, 4H), 7.62 (t, J = 7.6 Hz, 2H), 7.51 (t, J = 7.6 Hz, 4H), 7.23 (d, J = 4.8 Hz, 1H), 7.00 (d, J = 3.2 Hz, 1H), 6.96-6.93 (m, 1H), 6.78-6.72 (m, 1H), 6.32 (d, J = 13.6 Hz, 1H) | null | [('d', ['7.6Hz'], '4H', 7.93, 7.93), ('t', ['7.6Hz'], '2H', 7.62, 7.62), ('t', ['7.6Hz'], '4H', 7.51, 7.51), ('d', ['4.8Hz'], '1H', 7.23, 7.23), ('d', ['3.2Hz'], '1H', 7.0, 7.0), ('m', [], '1H', 6.96, 6.93), ('m', [], '1H', 6.78, 6.72), ('d', ['13.6Hz'], '1H', 6.32, 6.32)] | 15 | 8 | 15 |
10.1039_c6cc03227c | S(N(S(C1=CC=CC=C1)(=O)=O)/C=C/C1=CC=CS1)(C1=CC=CC=C1)(=O)=O | 12 | 12 | [0.09527512 0.09462891 0.26179944 0.13310548] | [0.09113272 0.15 0.90525171 0.27421876] | 13C NMR | 100 MHz | CDCl3 | 139.4, 137.3, 134.0, 132.3, 129.1, 128.8, 128.2, 127.7, 126.8, 117.9 | null | [(139.4, None, None), (137.3, None, None), (134.0, None, None), (132.3, None, None), (129.1, None, None), (128.8, None, None), (128.2, None, None), (127.7, None, None), (126.8, None, None), (117.9, None, None)] | 18 | 10 | 10 |
10.1039_c6cc03227c | S(=O)(=O)(C1C=CC=CC=1)N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C2C(=CC=CC=2)C=CC=1 | 12 | 12 | [0.09637975 0.31367188 0.28831078 0.37539064] | [0.09223736 0.39062504 0.90414703 0.51484379] | 1H NMR | 400 MHz | CDCl3 | 8.06 (d, J = 8.0 Hz, 4H), 7.89-7.82 (m, 3H), 7.70 (t, J = 7.6 Hz, 2H), 7.59 (t, J = 7.6 Hz, 5H), 7.54-7.50 (m, 2H), 7.48-7.42 (m, 2H), 6.53 (d, J = 13.2 Hz, 1H) | null | [('d', ['8.0Hz'], '4H', 8.06, 8.06), ('m', [], '3H', 7.89, 7.82), ('t', ['7.6Hz'], '2H', 7.7, 7.7), ('t', ['7.6Hz'], '5H', 7.59, 7.59), ('m', [], '2H', 7.54, 7.5), ('m', [], '2H', 7.48, 7.42), ('d', ['13.2Hz'], '1H', 6.53, 6.53)] | 19 | 12 | 19 |
10.1039_c6cc03227c | S(=O)(=O)(C1C=CC=CC=1)N(S(=O)(=O)C1C=CC=CC=1)/C=C/C1C2C(=CC=CC=2)C=CC=1 | 12 | 12 | [0.09637975 0.31367188 0.28831078 0.37539064] | [0.09223736 0.39062504 0.90414703 0.51484379] | 13C NMR | 100 MHz | CDCl3 | 139.5, 137.3, 134.0, 133.4, 131.2, 131.1, 129.6, 129.1, 128.5, 128.2, 126.7, 126.2, 125.4, 124.8, 123.7, 121.6 | null | [(139.5, None, None), (137.3, None, None), (134.0, None, None), (133.4, None, None), (131.2, None, None), (131.1, None, None), (129.6, None, None), (129.1, None, None), (128.5, None, None), (128.2, None, None), (126.7, None, None), (126.2, None, None), (125.4, None, None), (124.8, None, None), (123.7, None, None), (121... | 24 | 16 | 16 |
10.1039_c6cc03227c | S(N(S(C1=CC=CC=C1)(=O)=O)CC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1)(=O)(=O)C1C=CC=CC=1 | 12 | 12 | [0.095068 0.55117189 0.28941541 0.63867188] | [0.09223736 0.65000006 0.90193777 0.77265629] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 7.6 Hz, 4H), 7.55 (t, J = 7.6 Hz, 2H), 7.42 (t, J = 8.0 Hz, 4H), 7.18 (s, 2H), 5.20 (s, 1H), 4.89 (s, 2H), 1.35 (s, 18H) | null | [('d', ['7.6Hz'], '4H', 7.79, 7.79), ('t', ['7.6Hz'], '2H', 7.55, 7.55), ('t', ['8.0Hz'], '4H', 7.42, 7.42), ('s', [], '2H', 7.18, 7.18), ('s', [], '1H', 5.2, 5.2), ('s', [], '2H', 4.89, 4.89), ('s', [], '18H', 1.35, 1.35)] | 33 | 7 | 33 |
10.1039_c6cc03227c | S(N(S(C1=CC=CC=C1)(=O)=O)CC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1)(=O)(=O)C1C=CC=CC=1 | 12 | 12 | [0.095068 0.55117189 0.28941541 0.63867188] | [0.09223736 0.65000006 0.90193777 0.77265629] | 13C NMR | 100 MHz | CDCl3 | 153.5, 140.3, 135.7, 133.3, 128.6, 127.8, 126.2, 124.7, 53.1, 34.1, 30.1 | null | [(153.5, None, None), (140.3, None, None), (135.7, None, None), (133.3, None, None), (128.6, None, None), (127.8, None, None), (126.2, None, None), (124.7, None, None), (53.1, None, None), (34.1, None, None), (30.1, None, None)] | 27 | 11 | 11 |
10.1039_d1qo00040c | O(c1ccc(-n2cccc2)c(N)c1)S(=O)(=O)c1ccc(C)cc1 | 1 | 1 | [0.58214476 0.41171877 0.6484231 0.48359379] | [0.14802163 0.48906253 0.84946742 0.66875003] | 1H NMR | 400 MHz | CDCl3 | 7.83 (d, J = 8.3 Hz, 2H), 7.39 (d, J = 8.2 Hz, 2H), 7.05 (d, J = 8.5 Hz, 1H), 6.84-6.77 (m, 2H), 6.58 (d, J = 2.5 Hz, 1H), 6.39-6.32 (m, 3H), 3.84 (s, 2H), 2.51 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.83, 7.83), ('d', ['8.2Hz'], '2H', 7.39, 7.39), ('d', ['8.5Hz'], '1H', 7.05, 7.05), ('m', [], '2H', 6.84, 6.77), ('d', ['2.5Hz'], '1H', 6.58, 6.58), ('m', [], '3H', 6.39, 6.32), ('s', [], '2H', 3.84, 3.84), ('s', [], '3H', 2.51, 2.51)] | 16 | 9 | 16 |
10.1039_d1qo00040c | O(c1ccc(-n2cccc2)c(N)c1)S(=O)(=O)c1ccc(C)cc1 | 1 | 1 | [0.58214476 0.41171877 0.6484231 0.48359379] | [0.14802163 0.48906253 0.84946742 0.66875003] | 13C NMR | 100 MHz | CDCl3 | 149.5, 145.4, 143.3, 132.7, 129.8, 128.5, 127.9, 126.1, 121.6, 111.5, 109.8, 109.6, 21.7 | null | [(149.5, None, None), (145.4, None, None), (143.3, None, None), (132.7, None, None), (129.8, None, None), (128.5, None, None), (127.9, None, None), (126.1, None, None), (121.6, None, None), (111.5, None, None), (109.8, None, None), (109.6, None, None), (21.7, None, None)] | 17 | 13 | 13 |
10.1039_d1qo00040c | c1(-c2cn(-c3ccccc3N)c3ccccc23)ccccc1 | 1 | 1 | [0.70365505 0.69140632 0.79644473 0.75781257] | [0.14802163 0.76640628 0.85057205 0.91015632] | 1H NMR | 400 MHz | CDCl3 | 8.07 (q, J = 4.6, 3.8 Hz, 1H), 7.78 (d, J = 7.5 Hz, 2H), 7.53 (t, J = 7.7 Hz, 2H), 7.47 (s, 1H), 7.40-7.34 (m, 1H), 7.34-7.28 (m, 4H), 7.26 (dt, J = 5.9, 3.0 Hz, 1H), 6.94 (dd, J = 12.2, 7.7 Hz, 2H), 3.70 (s, 2H) | null | [('q', ['4.6Hz', '3.8Hz'], '1H', 8.07, 8.07), ('d', ['7.5Hz'], '2H', 7.78, 7.78), ('t', ['7.7Hz'], '2H', 7.53, 7.53), ('s', [], '1H', 7.47, 7.47), ('m', [], '1H', 7.4, 7.34), ('m', [], '4H', 7.34, 7.28), ('dt', ['5.9Hz', '3.0Hz'], '1H', 7.26, 7.26), ('dd', ['12.2Hz', '7.7Hz'], '2H', 6.94, 6.94), ('s', [], '2H', 3.7, 3.... | 16 | 13 | 16 |
10.1039_d1qo00040c | c1(-c2cn(-c3ccccc3N)c3ccccc23)ccccc1 | 1 | 1 | [0.70365505 0.69140632 0.79644473 0.75781257] | [0.14802163 0.76640628 0.85057205 0.91015632] | 13C NMR | 100 MHz | CDCl3 | 143.2, 137.3, 135.2, 129.4, 128.9, 128.7, 127.5, 126.4, 126.2, 126.2, 124.6, 122.7, 120.7, 120.1, 118.8, 118.6, 116.4, 111.2 | null | [(143.2, None, None), (137.3, None, None), (135.2, None, None), (129.4, None, None), (128.9, None, None), (128.7, None, None), (127.5, None, None), (126.4, None, None), (126.2, None, None), (126.2, None, None), (124.6, None, None), (122.7, None, None), (120.7, None, None), (120.1, None, None), (118.8, None, None), (118... | 20 | 18 | 18 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2cccc12 | 2 | 2 | [0.45897751 0.46953128 0.53740686 0.52578126] | [0.14857395 0.57421879 0.84891508 0.66171881] | 1H NMR | 400 MHz | CDCl3 | 7.98-7.91 (m, 2H), 7.85 (d, J = 8.0 Hz, 1H), 7.49 (dt, J = 19.3, 7.1 Hz, 2H), 6.98-6.84 (m, 2H), 2.78 (s, 3H) | null | [('m', [], '2H', 7.98, 7.91), ('d', ['8.0Hz'], '1H', 7.85, 7.85), ('dt', ['19.3Hz', '7.1Hz'], '2H', 7.49, 7.49), ('m', [], '2H', 6.98, 6.84), ('s', [], '3H', 2.78, 2.78)] | 10 | 8 | 10 |
10.1039_d1qo00040c | Cc1nc2ccccc2n2cccc12 | 2 | 2 | [0.45897751 0.46953128 0.53740686 0.52578126] | [0.14857395 0.57421879 0.84891508 0.66171881] | 13C NMR | 100 MHz | CDCl3 | 153.6, 135.9, 129.3, 127.3, 126.9, 126.3, 125.1, 114.2, 113.6, 113.5, 106.5, 22.0 | null | [(153.6, None, None), (135.9, None, None), (129.3, None, None), (127.3, None, None), (126.9, None, None), (126.3, None, None), (125.1, None, None), (114.2, None, None), (113.6, None, None), (113.5, None, None), (106.5, None, None), (22.0, None, None)] | 12 | 12 | 12 |
10.1039_d1qo00040c | Cc1nc2ccc(C)cc2n2cccc12 | 2 | 2 | [0.44572186 0.69140632 0.55066256 0.76250003] | [0.14857395 0.79609379 0.84891508 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 7.86 (s, 1H), 7.81 (d, J = 8.2 Hz, 1H), 7.61 (s, 1H), 7.28-7.22 (m, 1H), 6.90-6.82 (m, 2H), 2.74 (s, 3H), 2.55 (s, 3H) | null | [('s', [], '1H', 7.86, 7.86), ('d', ['8.2Hz'], '1H', 7.81, 7.81), ('s', [], '1H', 7.61, 7.61), ('m', [], '1H', 7.28, 7.22), ('m', [], '2H', 6.9, 6.82), ('s', [], '3H', 2.74, 2.74), ('s', [], '3H', 2.55, 2.55)] | 12 | 8 | 12 |
10.1039_d1qo00040c | Cc1nc2ccc(C)cc2n2cccc12 | 2 | 2 | [0.44572186 0.69140632 0.55066256 0.76250003] | [0.14857395 0.79609379 0.84891508 0.90078126] | 13C NMR | 100 MHz | CDCl3 | 152.5, 137.2, 133.9, 129.0, 127.0, 126.4, 126.3, 113.9, 113.7, 113.3, 106.1, 21.9, 21.7 | null | [(152.5, None, None), (137.2, None, None), (133.9, None, None), (129.0, None, None), (127.0, None, None), (126.4, None, None), (126.3, None, None), (113.9, None, None), (113.7, None, None), (113.3, None, None), (106.1, None, None), (21.9, None, None), (21.7, None, None)] | 13 | 13 | 13 |
10.1039_d1qo00040c | O(C)c1ccc2nc(C)c3cccn3c2c1 | 3 | 3 | [0.44130329 0.09462891 0.55563342 0.16669923] | [0.14802163 0.20117189 0.84836274 0.30585938] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 8.9 Hz, 1H), 7.81 (s, 1H), 7.24 (d, J = 2.5 Hz, 1H), 7.03 (dd, J = 8.9, 2.6 Hz, 1H), 6.86 (s, 2H), 3.96 (s, 3H), 2.72 (s, 3H) | null | [('d', ['8.9Hz'], '1H', 7.85, 7.85), ('s', [], '1H', 7.81, 7.81), ('d', ['2.5Hz'], '1H', 7.24, 7.24), ('dd', ['8.9Hz', '2.6Hz'], '1H', 7.03, 7.03), ('s', [], '2H', 6.86, 6.86), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 2.72, 2.72)] | 12 | 8 | 12 |
10.1039_d1qo00040c | O(C)c1ccc2nc(C)c3cccn3c2c1 | 3 | 3 | [0.44130329 0.09462891 0.55563342 0.16669923] | [0.14802163 0.20117189 0.84836274 0.30585938] | 13C NMR | 100 MHz | CDCl3 | 158.6, 150.9, 130.4, 128.9, 126.3, 113.8, 113.5, 112.5, 106.0, 97.7, 55.7, 21.7 | null | [(158.6, None, None), (150.9, None, None), (130.4, None, None), (128.9, None, None), (126.3, None, None), (113.8, None, None), (113.5, None, None), (112.5, None, None), (106.0, None, None), (97.7, None, None), (55.7, None, None), (21.7, None, None)] | 13 | 13 | 12 |
10.1039_d1qo00040c | Cc1nc2ccc(F)cc2n2cccc12 | 3 | 3 | [0.44903575 0.32636719 0.546244 0.38808595] | [0.1474693 0.4324219 0.85001971 0.55664066] | 1H NMR | 400 MHz | CDCl3 | 7.96 (dd, J = 8.9, 5.8 Hz, 1H), 7.84 (s, 1H), 7.54 (dd, J = 9.2, 2.6 Hz, 1H), 7.20 (td, J = 8.6, 2.6 Hz, 1H), 6.99-6.89 (m, 2H), 2.78 (s, 3H) | null | [('dd', ['8.9Hz', '5.8Hz'], '1H', 7.96, 7.96), ('s', [], '1H', 7.84, 7.84), ('dd', ['9.2Hz', '2.6Hz'], '1H', 7.54, 7.54), ('td', ['8.6Hz', '2.6Hz'], '1H', 7.2, 7.2), ('m', [], '2H', 6.99, 6.89), ('s', [], '3H', 2.78, 2.78)] | 9 | 7 | 9 |
10.1039_d1qo00040c | Cc1nc2ccc(F)cc2n2cccc12 | 3 | 3 | [0.44903575 0.32636719 0.546244 0.38808595] | [0.1474693 0.4324219 0.85001971 0.55664066] | 13C NMR | 100 MHz | CDCl3 | 161.0 (d, J = 245.6 Hz), 152.8, 132.5, 131.0 (d, J = 9.6 Hz), 127.9 (d, J = 11.2 Hz), 126.0, 114.4, 114.0, 112.9 (d, J = 22.9 Hz), 106.7, 100.4 (d, J = 26.7 Hz), 21.8 | null | [(161.0, 'd', 245.6), (152.8, None, None), (132.5, None, None), (131.0, 'd', 9.6), (127.9, 'd', 11.2), (126.0, None, None), (114.4, None, None), (114.0, None, None), (112.9, 'd', 22.9), (106.7, None, None), (100.4, 'd', 26.7), (21.8, None, None)] | 12 | 12 | 12 |
10.1039_d1qo00040c | Cc1nc2ccc(F)cc2n2cccc12 | 3 | 3 | [0.44903575 0.32636719 0.546244 0.38808595] | [0.1474693 0.4324219 0.85001971 0.55664066] | 19F NMR | 376 MHz | CDCl3 | -111.62 | null | [(-111.62, None, None)] | 1 | 1 | 1 |
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