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_chem.201301237 | COC(=O)C(C(F)(F)F)(NC(OCc1ccccc1)=O)C#Cc1ccccc1 | 17 | 17 | [0.14078585 0.6476563 0.31215536 0.75390633] | [0.13648898 0.63476566 0.85735296 0.87968753] | 19F NMR | 360 MHz | CDCl3 | -75.77 | null | [(-75.77, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | COC(=O)C(C(F)(F)F)(N)CCc1ccccc1 | 18 | 18 | [0.14887408 0.34394532 0.29446234 0.39394533] | [0.13446692 0.33242189 0.85836403 0.52734379] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.17 (m, 5H), 3.79 (s, 3H), 2.87-2.80 (m, 1H), 2.56-2.48 (m, 1H), 2.44-2.37 (m, 1H), 2.03-1.95 (m, 1H), 1.89 (br, 2H) | null | [('m', [], '5H', 7.31, 7.17), ('s', [], '3H', 3.79, 3.79), ('m', [], '1H', 2.87, 2.8), ('m', [], '1H', 2.56, 2.48), ('m', [], '1H', 2.44, 2.37), ('m', [], '1H', 2.03, 1.95), ('br', [], '2H', 1.89, 1.89)] | 14 | 7 | 14 |
10.1002_chem.201301237 | COC(=O)C(C(F)(F)F)(N)CCc1ccccc1 | 18 | 18 | [0.14887408 0.34394532 0.29446234 0.39394533] | [0.13446692 0.33242189 0.85836403 0.52734379] | 13C NMR | 100 MHz | CDCl3 | 169.13, 140.38, 128.50, 128.35, 126.28, 125.00 (JC-F = 285 Hz), 64.63 (JC-F = 27 Hz), 53.21, 34.51, 29.48 | null | [(169.13, None, None), (140.38, None, None), (128.5, None, None), (128.35, None, None), (126.28, None, None), (125.0, None, 285.0), (64.63, None, 27.0), (53.21, None, None), (34.51, None, None), (29.48, None, None)] | 12 | 10 | 10 |
10.1002_chem.201301237 | COC(=O)C(C(F)(F)F)(N)CCc1ccccc1 | 18 | 18 | [0.14887408 0.34394532 0.29446234 0.39394533] | [0.13446692 0.33242189 0.85836403 0.52734379] | 19F NMR | 360 MHz | CDCl3 | -78.82 | null | [(-78.82, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | c1(CC[C@](C(OCC)=O)(C(F)(F)F)N)ccccc1 | 18 | 18 | [0.14204964 0.74296878 0.28005515 0.79296883] | [0.13851103 0.73593756 0.85684743 0.85546883] | 13C NMR | 100 MHz | CDCl3 | 168.32, 140.55, 128.55, 128.43, 128.37, 126.31, 125.07 (JC-F = 285 Hz), 64.61 (JC-F = 27 Hz), 62.60, 34.60 | null | [(168.32, None, None), (140.55, None, None), (128.55, None, None), (128.43, None, None), (128.37, None, None), (126.31, None, None), (125.07, None, 285.0), (64.61, None, 27.0), (62.6, None, None), (34.6, None, None)] | 13 | 11 | 10 |
10.1002_chem.201301237 | C([C@@]1(N2C(=O)c3ccccc3C2=O)CCCNC1=O)(F)(F)F | 20 | 20 | [0.14002758 0.77500006 0.3022978 0.85000002] | [0.3189798 0.76054691 0.85583646 0.85468755] | 19F NMR | 360 MHz | CDCl3 | -68.13 | null | [(-68.13, None, None)] | 3 | 1 | 1 |
10.1002_chem.201301237 | FC(F)(F)[C@]1(N2C(=O)c3ccccc3C2=O)CCC(=O)NC1=O | 21 | 21 | [0.1405331 0.59140627 0.3106388 0.66640627] | [0.32757354 0.58437502 0.8462317 0.67812502] | 1H NMR | 400 MHz | CDCl3 | 7.91-7.88 (m, 2H), 7.87 (br, 1H), 7.85-7.82 (m, 2H), 3.73-3.67(m, 1H), 2.89-2.84 (m, 1H), 2.66-2.57 (m, 1H), 2.40-2.32 (m, 1H) | null | [('m', [], '2H', 7.91, 7.88), ('br', [], '1H', 7.87, 7.87), ('m', [], '2H', 7.85, 7.82), ('m', [], '1H', 3.73, 3.67), ('m', [], '1H', 2.89, 2.84), ('m', [], '1H', 2.66, 2.57), ('m', [], '1H', 2.4, 2.32)] | 9 | 5 | 9 |
10.1002_chem.201301237 | FC(F)(F)[C@]1(N2C(=O)c3ccccc3C2=O)CCC(=O)NC1=O | 21 | 21 | [0.1405331 0.59140627 0.3106388 0.66640627] | [0.32757354 0.58437502 0.8462317 0.67812502] | 13C NMR | 100 MHz | CDCl3 | 170.32, 166.90, 162.68, 135.23, 130.61, 124.14, 123.26 (JC-F = 285 Hz), 62.91 (JC-F = 29 Hz), 27.83, 21.86 | null | [(170.32, None, None), (166.9, None, None), (162.68, None, None), (135.23, None, None), (130.61, None, None), (124.14, None, None), (123.26, None, 285.0), (62.91, None, 29.0), (27.83, None, None), (21.86, None, None)] | 14 | 10 | 10 |
10.1002_chem.201301237 | FC(F)(F)[C@]1(N2C(=O)c3ccccc3C2=O)CCC(=O)NC1=O | 21 | 21 | [0.1405331 0.59140627 0.3106388 0.66640627] | [0.32757354 0.58437502 0.8462317 0.67812502] | 19F NMR | 360 MHz | CDCl3 | -73.82 | null | [(-73.82, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.8b02134 | C=C(OC(=O)c1ccc(Cl)cc1)N(C)S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.10328375 0.13710938 0.29963334 0.19960939] | [0.0878188 0.22734376 0.74010815 0.27031251] | 1H NMR | 400MHz | CDCl3 | 7.83 (d, J = 8.4 Hz, 2H), 7.73 (d, J = 8.0 Hz, 2H), 7.40 (d, J = 8.4 Hz, 2H), 7.28 (d, J = 8.0 Hz, 2H), 5.02 (d, J = 2.4 Hz, 1H), 4.82 (d, J = 2.4 Hz, 1H), 3.10 (s, 3H), 2.40 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.83, 7.83), ('d', ['8.0Hz'], '2H', 7.73, 7.73), ('d', ['8.4Hz'], '2H', 7.4, 7.4), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('d', ['2.4Hz'], '1H', 5.02, 5.02), ('d', ['2.4Hz'], '1H', 4.82, 4.82), ('s', [], '3H', 3.1, 3.1), ('s', [], '3H', 2.4, 2.4)] | 16 | 7 | 16 |
10.1021_acs.orglett.8b02134 | C=C(OC(=O)c1ccc(Cl)cc1)N(C)S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.10328375 0.13710938 0.29963334 0.19960939] | [0.0878188 0.22734376 0.74010815 0.27031251] | 13C NMR | 100MHz | CDCl3 | 163.3, 147.1, 144.2, 140.4, 134.1, 131.6, 129.7, 129.0, 128.1, 127.2, 101.7, 37.5, 21.7 | null | [(163.3, None, None), (147.1, None, None), (144.2, None, None), (140.4, None, None), (134.1, None, None), (131.6, None, None), (129.7, None, None), (129.0, None, None), (128.1, None, None), (127.2, None, None), (101.7, None, None), (37.5, None, None), (21.7, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)(C(=C)OC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.10300759 0.48867189 0.30211877 0.55273441] | [0.0905804 0.57968752 0.80252027 0.62343751] | 1H NMR | 400MHz | CDCl3 | 7.76 (d, J = 8.0 Hz, 2H), 7.64 (d, J = 8.0 Hz, 2H), 7.36-7.22 (m, 9H), 5.09 (d, J = 1.6 Hz, 1H), 4.86 (d, J = 1.6 Hz, 1H), 4.61 (s, 2H), 2.37 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.76, 7.76), ('d', ['8.0Hz'], '2H', 7.64, 7.64), ('m', [], '9H', 7.36, 7.22), ('d', ['1.6Hz'], '1H', 5.09, 5.09), ('d', ['1.6Hz'], '1H', 4.86, 4.86), ('s', [], '2H', 4.61, 4.61), ('s', [], '3H', 2.37, 2.37)] | 20 | 10 | 20 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)(C(=C)OC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 | 2 | 2 | [0.10300759 0.48867189 0.30211877 0.55273441] | [0.0905804 0.57968752 0.80252027 0.62343751] | 13C NMR | 100MHz | CDCl3 | 162.6, 150.9, 144.1, 143.6, 140.3, 136.3, 135.6, 131.4, 129.7, 128.9, 128.6, 128.1, 127.8, 127.2, 105.6, 53.1, 21.6 | null | [(162.6, None, None), (150.9, None, None), (144.1, None, None), (143.6, None, None), (140.3, None, None), (136.3, None, None), (135.6, None, None), (131.4, None, None), (129.7, None, None), (128.9, None, None), (128.6, None, None), (128.1, None, None), (127.8, None, None), (127.2, None, None), (105.6, None, None), (53.... | 23 | 17 | 17 |
10.1021_acs.orglett.8b02134 | C=C(OC(=O)c1ccc(C)cc1)N(Cc1ccccc1)S(=O)(=O)c1cccs1 | 3 | 3 | [0.09921039 0.39921878 0.35762689 0.46406251] | [0.0885092 0.53359376 0.62412106 0.54843752] | 1H NMR | 400MHz | CDCl3 | 7.69 (d, J = 8.0 Hz, 2H), 7.65 (d, J = 3.2 Hz, 1H), 7.57 (d, J = 4.8 Hz, 1H), 7.38-7.25 (m, 5H), 7.21 (d, J = 8.0 Hz, 2H), 7.03 (t, J = 4.4 Hz, 1H), 5.14 (d, J = 1.6 Hz, 1H), 4.93 (d, J = 2.0 Hz, 1H), 4.64 (s, 2H), 2.41 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.69, 7.69), ('d', ['3.2Hz'], '1H', 7.65, 7.65), ('d', ['4.8Hz'], '1H', 7.57, 7.57), ('m', [], '5H', 7.38, 7.25), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('t', ['4.4Hz'], '1H', 7.03, 7.03), ('d', ['1.6Hz'], '1H', 5.14, 5.14), ('d', ['2.0Hz'], '1H', 4.93, 4.93), ('s', [], '2H', 4.64, 4.64), ('s', [],... | 19 | 11 | 19 |
10.1021_acs.orglett.8b02134 | C=C(OC(=O)c1ccc(C)cc1)N(Cc1ccccc1)S(=O)(=O)c1cccs1 | 3 | 3 | [0.09921039 0.39921878 0.35762689 0.46406251] | [0.0885092 0.53359376 0.62412106 0.54843752] | 13C NMR | 100MHz | CDCl3 | 163.5, 144.9, 143.2, 139.7, 135.4, 133.4, 132.6, 130.2, 129.4, 129.0, 128.6, 128.2, 127.4, 125.9, 106.1, 52.8, 21.9 | null | [(163.5, None, None), (144.9, None, None), (143.2, None, None), (139.7, None, None), (135.4, None, None), (133.4, None, None), (132.6, None, None), (130.2, None, None), (129.4, None, None), (129.0, None, None), (128.6, None, None), (128.2, None, None), (127.4, None, None), (125.9, None, None), (106.1, None, None), (52.... | 21 | 17 | 17 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 4 | 4 | [0.10107447 0.33750002 0.26483721 0.40781252] | [0.0878188 0.45937501 0.7903692 0.47421877] | 1H NMR | 400MHz | CDCl3 | 7.74 (d, J = 8.0 Hz, 2H), 7.61-7.55 (m, 3H), 7.44 (t, J = 8.0 Hz, 2H), 7.33 (d, J = 8.0 Hz, 2H), 7.26-7.22 (m, 3H), 7.09-7.07 (m, 2H), 4.94 (s, 2H), 4.59 (s, 2H), 2.44 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.74, 7.74), ('m', [], '3H', 7.61, 7.55), ('t', ['8.0Hz'], '2H', 7.44, 7.44), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('m', [], '3H', 7.26, 7.22), ('m', [], '2H', 7.09, 7.07), ('s', [], '2H', 4.94, 4.94), ('s', [], '2H', 4.59, 4.59), ('s', [], '3H', 2.44, 2.44)] | 21 | 11 | 21 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 4 | 4 | [0.10107447 0.33750002 0.26483721 0.40781252] | [0.0878188 0.45937501 0.7903692 0.47421877] | 13C NMR | 100MHz | CDCl3 | 174.7, 164.7, 145.4, 136.3, 136.2, 134.4, 133.0, 130.0, 129.0, 128.9, 128.7, 128.5, 127.9, 127.8, 62.4, 50.6, 21.8 | null | [(174.7, None, None), (164.7, None, None), (145.4, None, None), (136.3, None, None), (136.2, None, None), (134.4, None, None), (133.0, None, None), (130.0, None, None), (129.0, None, None), (128.9, None, None), (128.7, None, None), (128.5, None, None), (127.9, None, None), (127.8, None, None), (62.4, None, None), (50.6... | 23 | 17 | 17 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 | 4 | 4 | [0.10141967 0.70859381 0.30073797 0.77734382] | [0.0878188 0.82890628 0.7925785 0.84453128] | 1H NMR | 400MHz | CDCl3 | 7.75 (d, J = 8.0 Hz, 2H), 7.56 (t, J = 8.4 Hz, 2H), 7.41 (d, J = 8.4 Hz, 2H), 7.34 (d, J = 8.4 Hz, 2H), 7.26-7.23 (m, 3H), 7.07-7.05 (m, 2H), 4.93 (s, 2H), 4.63 (s, 2H), 2.44 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.75, 7.75), ('t', ['8.4Hz'], '2H', 7.56, 7.56), ('d', ['8.4Hz'], '2H', 7.41, 7.41), ('d', ['8.4Hz'], '2H', 7.34, 7.34), ('m', [], '3H', 7.26, 7.23), ('m', [], '2H', 7.07, 7.05), ('s', [], '2H', 4.93, 4.93), ('s', [], '2H', 4.63, 4.63), ('s', [], '3H', 2.44, 2.44)] | 20 | 10 | 20 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 | 4 | 4 | [0.10141967 0.70859381 0.30073797 0.77734382] | [0.0878188 0.82890628 0.7925785 0.84453128] | 13C NMR | 100MHz | CDCl3 | 173.9, 164.4, 145.5, 139.4, 136.1, 136.0, 132.6, 130.4, 130.0, 129.2, 128.8, 128.4, 127.9, 127.7, 62.2, 50.5, 21.8 | null | [(173.9, None, None), (164.4, None, None), (145.5, None, None), (139.4, None, None), (136.1, None, None), (136.0, None, None), (132.6, None, None), (130.4, None, None), (130.0, None, None), (129.2, None, None), (128.8, None, None), (128.4, None, None), (127.9, None, None), (127.7, None, None), (62.2, None, None), (50.5... | 23 | 17 | 17 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccccc1I)S(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.10114351 0.24609377 0.26677032 0.30546878] | [0.08726648 0.36621097 0.79202616 0.38183597] | 1H NMR | 400MHz | CDCl3 | 7.89 (d, J = 8.0 Hz, 1H), 7.85 (t, J = 8.4 Hz, 2H), 7.46-7.27 (m, 6H), 7.20-7.16 (m, 2H), 7.00-6.98 (m, 2H), 4.92 (s, 2H), 4.83 (s, 2H), 2.49 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.89, 7.89), ('t', ['8.4Hz'], '2H', 7.85, 7.85), ('m', [], '6H', 7.46, 7.27), ('m', [], '2H', 7.2, 7.16), ('m', [], '2H', 7.0, 6.98), ('s', [], '2H', 4.92, 4.92), ('s', [], '2H', 4.83, 4.83), ('s', [], '3H', 2.49, 2.49)] | 20 | 12 | 20 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccccc1I)S(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.10114351 0.24609377 0.26677032 0.30546878] | [0.08726648 0.36621097 0.79202616 0.38183597] | 13C NMR | 100MHz | CDCl3 | 173.3, 165.1, 145.3, 140.1, 139.7, 136.5, 135.9, 131.9, 129.9, 128.9, 128.73, 128.65, 128.3, 127.8, 127.7, 92.4, 62.9, 49.7, 21.8 | null | [(173.3, None, None), (165.1, None, None), (145.3, None, None), (140.1, None, None), (139.7, None, None), (136.5, None, None), (135.9, None, None), (131.9, None, None), (129.9, None, None), (128.9, None, None), (128.73, None, None), (128.65, None, None), (128.3, None, None), (127.8, None, None), (127.7, None, None), (9... | 23 | 19 | 19 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.10652863 0.58203129 0.31261285 0.64140628] | [0.08837112 0.70000003 0.79202616 0.71562503] | 1H NMR | 400MHz | CDCl3 | 7.98 (d, J = 8.0 Hz, 1H), 7.90 (t, J = 9.2 Hz, 2H), 7.76 (d, J = 8.0 Hz, 2H), 7.56-7.50 (m, 3H), 7.44 (d, J = 8.0 Hz, 1H), 7.33 (d, J = 8.4 Hz, 2H), 7.16-7.12 (m, 3H), 6.96-6.94 (m, 2H), 4.88 (s, 2H), 4.79 (s, 2H), 2.45 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.98, 7.98), ('t', ['9.2Hz'], '2H', 7.9, 7.9), ('d', ['8.0Hz'], '2H', 7.76, 7.76), ('m', [], '3H', 7.56, 7.5), ('d', ['8.0Hz'], '1H', 7.44, 7.44), ('d', ['8.4Hz'], '2H', 7.33, 7.33), ('m', [], '3H', 7.16, 7.12), ('m', [], '2H', 6.96, 6.94), ('s', [], '2H', 4.88, 4.88), ('s', [], '2H', 4.79, 4.79... | 23 | 15 | 23 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1 | 5 | 5 | [0.10652863 0.58203129 0.31261285 0.64140628] | [0.08837112 0.70000003 0.79202616 0.71562503] | 13C NMR | 100MHz | CDCl3 | 174.0, 165.0, 145.4, 136.4, 133.7, 132.3, 132.2, 129.98, 129.93, 128.7, 128.6, 128.5, 128.1, 128.0, 127.7, 127.0, 126.8, 124.7, 124.5, 123.1, 63.1, 50.3, 21.8 | null | [(174.0, None, None), (165.0, None, None), (145.4, None, None), (136.4, None, None), (133.7, None, None), (132.3, None, None), (132.2, None, None), (129.98, None, None), (129.93, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.1, None, None), (128.0, None, None), (127.7, None, None), (1... | 27 | 23 | 23 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1cc2ccccc2n1C)S(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.09914135 0.09506836 0.29493861 0.16269532] | [0.09168504 0.21875002 0.81080506 0.23359376] | 1H NMR | 400MHz | CDCl3 | 7.68 (d, J = 8.0 Hz, 2H), 7.83 (d, J = 8.4 Hz, 1H), 7.42-7.16 (m, 10H), 6.87 (s, 1H), 5.07 (s, 2H), 4.45 (s, 2H), 3.82 (s, 3H), 2.43 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.68, 7.68), ('d', ['8.4Hz'], '1H', 7.83, 7.83), ('m', [], '10H', 7.42, 7.16), ('s', [], '1H', 6.87, 6.87), ('s', [], '2H', 5.07, 5.07), ('s', [], '2H', 4.45, 4.45), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 2.43, 2.43)] | 24 | 14 | 24 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1cc2ccccc2n1C)S(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.09914135 0.09506836 0.29493861 0.16269532] | [0.09168504 0.21875002 0.81080506 0.23359376] | 13C NMR | 100MHz | CDCl3 | 166.6, 164.4, 145.5, 140.3, 136.4, 135.7, 131.7, 130.0, 128.7, 128.6, 127.9, 126.4, 125.8, 123.1, 121.4, 110.8, 110.6, 63.1, 50.9, 31.4, 21.8 | null | [(166.6, None, None), (164.4, None, None), (145.5, None, None), (140.3, None, None), (136.4, None, None), (135.7, None, None), (131.7, None, None), (130.0, None, None), (128.7, None, None), (128.6, None, None), (127.9, None, None), (126.4, None, None), (125.8, None, None), (123.1, None, None), (121.4, None, None), (110... | 26 | 22 | 21 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccco1)S(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.10355991 0.43437503 0.266218 0.49843751] | [0.08795688 0.53906254 0.91022256 0.70664068] | 1H NMR | 400MHz | CDCl3 | 7.73 (d, J = 8.0 Hz, 2H), 7.60 (s, 1H), 7.36-7.27 (m, 3H), 7.25-7.18 (m, 5H), 6.56-6.55 (m, 1H), 5.09 (s, 2H), 4.57 (s, 2H), 2.43 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.73, 7.73), ('s', [], '1H', 7.6, 7.6), ('m', [], '3H', 7.36, 7.27), ('m', [], '5H', 7.25, 7.18), ('m', [], '1H', 6.56, 6.55), ('s', [], '2H', 5.09, 5.09), ('s', [], '2H', 4.57, 4.57), ('s', [], '3H', 2.43, 2.43)] | 19 | 11 | 19 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccco1)S(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.10355991 0.43437503 0.266218 0.49843751] | [0.08795688 0.53906254 0.91022256 0.70664068] | 13C NMR | 100MHz | CDCl3 | 164.5, 162.4, 146.9, 145.3, 136.3, 136.0, 129.9, 128.9, 128.7, 128.0, 127.7, 127.6, 121.3, 113.1, 62.3, 49.5, 21.8 | null | [(164.5, None, None), (162.4, None, None), (146.9, None, None), (145.3, None, None), (136.3, None, None), (136.0, None, None), (129.9, None, None), (128.9, None, None), (128.7, None, None), (128.0, None, None), (127.7, None, None), (127.6, None, None), (121.3, None, None), (113.1, None, None), (62.3, None, None), (49.5... | 21 | 17 | 17 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1cccs1)S(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.10438839 0.75937506 0.26566569 0.82031257] | [0.08837112 0.86640629 0.90911788 0.91093753] | 1H NMR | 400MHz | CDCl3 | 7.75 (d, J = 8.4 Hz, 2H), 7.69 (d, J = 4.8 Hz, 1H), 7.53 (d, J = 3.6 Hz, 1H), 7.33-7.25 (m, 5H), 7.18 (d, J = 6.8 Hz, 2H), 7.09 (d, J = 4.4 Hz, 1H), 5.07 (s, 2H), 4.58 (s, 2H), 2.43 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.75, 7.75), ('d', ['4.8Hz'], '1H', 7.69, 7.69), ('d', ['3.6Hz'], '1H', 7.53, 7.53), ('m', [], '5H', 7.33, 7.25), ('d', ['6.8Hz'], '2H', 7.18, 7.18), ('d', ['4.4Hz'], '1H', 7.09, 7.09), ('s', [], '2H', 5.07, 5.07), ('s', [], '2H', 4.58, 4.58), ('s', [], '3H', 2.43, 2.43)] | 19 | 11 | 19 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1cccs1)S(=O)(=O)c1ccc(C)cc1 | 6 | 6 | [0.10438839 0.75937506 0.26566569 0.82031257] | [0.08837112 0.86640629 0.90911788 0.91093753] | 13C NMR | 100MHz | CDCl3 | 167.6, 164.3, 145.4, 137.3, 136.1, 136.1, 134.7, 133.8, 130.0, 128.8, 128.6, 128.2, 127.8, 127.6, 62.3, 51.0, 21.8 | null | [(167.6, None, None), (164.3, None, None), (145.4, None, None), (137.3, None, None), (136.1, None, None), (136.1, None, None), (134.7, None, None), (133.8, None, None), (130.0, None, None), (128.8, None, None), (128.6, None, None), (128.2, None, None), (127.8, None, None), (127.6, None, None), (62.3, None, None), (51.0... | 21 | 17 | 17 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccc(Cl)nc1Cl)S(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.09776055 0.26289063 0.29493861 0.32617188] | [0.08837112 0.38437502 0.80362489 0.40039066] | 1H NMR | 400MHz | CDCl3 | 7.78 (d, J = 8.0 Hz, 2H), 7.51 (d, J = 8.0 Hz, 1H), 7.35 (d, J = 8.0 Hz, 2H), 7.28-7.20 (m, 4H), 7.01-7.00 (m, 2H), 4.93 (s, 2H), 4.81 (s, 2H), 2.46 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.78, 7.78), ('d', ['8.0Hz'], '1H', 7.51, 7.51), ('d', ['8.0Hz'], '2H', 7.35, 7.35), ('m', [], '4H', 7.28, 7.2), ('m', [], '2H', 7.01, 7.0), ('s', [], '2H', 4.93, 4.93), ('s', [], '2H', 4.81, 4.81), ('s', [], '3H', 2.46, 2.46)] | 18 | 10 | 18 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccc(Cl)nc1Cl)S(=O)(=O)c1ccc(C)cc1 | 7 | 7 | [0.09776055 0.26289063 0.29493861 0.32617188] | [0.08837112 0.38437502 0.80362489 0.40039066] | 13C NMR | 100MHz | CDCl3 | 169.2, 164.4, 152.0, 146.4, 145.8, 139.5, 136.2, 135.5, 130.3, 130.1, 129.1, 128.5, 128.2, 127.2, 123.0, 62.8, 49.0, 21.9 | null | [(169.2, None, None), (164.4, None, None), (152.0, None, None), (146.4, None, None), (145.8, None, None), (139.5, None, None), (136.2, None, None), (135.5, None, None), (130.3, None, None), (130.1, None, None), (129.1, None, None), (128.5, None, None), (128.2, None, None), (127.2, None, None), (123.0, None, None), (62.... | 22 | 18 | 18 |
10.1021_acs.orglett.8b02134 | C(=CC(=O)N(Cc1ccccc1)C(=O)CS(=O)(=O)c1ccc(C)cc1)c1ccccc1 | 7 | 7 | [0.10466454 0.59921877 0.28499687 0.65234375] | [0.0850572 0.72343753 0.91243182 0.91250001] | 1H NMR | 400MHz | CDCl3 | 7.79 (d, J = 8.4 Hz, 2H), 7.76 (d, J = 15.2 Hz, 1H), 7.43-7.29 (m, 10H), 7.24 (d, J = 7.6 Hz, 2H), 6.79 (d, J = 15.2 Hz, 1H), 5.06 (s, 2H), 4.88 (s, 2H), 2.38 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.79, 7.79), ('d', ['15.2Hz'], '1H', 7.76, 7.76), ('m', [], '10H', 7.43, 7.29), ('d', ['7.6Hz'], '2H', 7.24, 7.24), ('d', ['15.2Hz'], '1H', 6.79, 6.79), ('s', [], '2H', 5.06, 5.06), ('s', [], '2H', 4.88, 4.88), ('s', [], '3H', 2.38, 2.38)] | 23 | 13 | 23 |
10.1021_acs.orglett.8b02134 | C(=CC(=O)N(Cc1ccccc1)C(=O)CS(=O)(=O)c1ccc(C)cc1)c1ccccc1 | 7 | 7 | [0.10466454 0.59921877 0.28499687 0.65234375] | [0.0850572 0.72343753 0.91243182 0.91250001] | 13C NMR | 100MHz | CDCl3 | 169.6, 164.9, 147.5, 145.2, 136.4, 136.3, 134.1, 131.1, 129.8, 129.0, 128.74, 128.65, 128.5, 127.8, 126.7, 118.4, 62.7, 48.0, 21.7 | null | [(169.6, None, None), (164.9, None, None), (147.5, None, None), (145.2, None, None), (136.4, None, None), (136.3, None, None), (134.1, None, None), (131.1, None, None), (129.8, None, None), (129.0, None, None), (128.74, None, None), (128.65, None, None), (128.5, None, None), (127.8, None, None), (126.7, None, None), (1... | 25 | 19 | 19 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 | 8 | 8 | [0.09665592 0.0991211 0.30874659 0.16591798] | [0.08892344 0.21875002 0.79147388 0.23359376] | 1H NMR | 400MHz | CDCl3 | 7.73 (d, J = 8.0 Hz, 2H), 7.52 (d, J = 8.0 Hz, 2H), 7.32 (d, J = 8.4 Hz, 2H), 7.26-7.23 (m, 5H), 7.11 (d, J = 7.2 Hz, 2H), 4.94 (s, 2H), 4.53 (s, 2H), 2.44 (s, 3H), 2.42 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.73, 7.73), ('d', ['8.0Hz'], '2H', 7.52, 7.52), ('d', ['8.4Hz'], '2H', 7.32, 7.32), ('m', [], '5H', 7.26, 7.23), ('d', ['7.2Hz'], '2H', 7.11, 7.11), ('s', [], '2H', 4.94, 4.94), ('s', [], '2H', 4.53, 4.53), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.42, 2.42)] | 23 | 11 | 23 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccccc1)C(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 | 8 | 8 | [0.09665592 0.0991211 0.30874659 0.16591798] | [0.08892344 0.21875002 0.79147388 0.23359376] | 13C NMR | 100MHz | CDCl3 | 174.6, 164.6, 145.4, 144.2, 136.4, 136.1, 131.5, 130.0, 129.8, 129.3, 128.7, 128.6, 128.0, 127.8, 62.6, 50.6, 21.8 | null | [(174.6, None, None), (164.6, None, None), (145.4, None, None), (144.2, None, None), (136.4, None, None), (136.1, None, None), (131.5, None, None), (130.0, None, None), (129.8, None, None), (129.3, None, None), (128.7, None, None), (128.6, None, None), (128.0, None, None), (127.8, None, None), (62.6, None, None), (50.6... | 24 | 18 | 17 |
10.1021_acs.orglett.8b02134 | C=CCN(C(=O)CS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1 | 8 | 8 | [0.10549303 0.45156251 0.31399364 0.51718752] | [0.08892344 0.57031254 0.79147388 0.58593754] | 1H NMR | 400MHz | CDCl3 | 7.80 (d, J = 8.4 Hz, 2H), 7.58 (d, J = 8.0 Hz, 2H), 7.35 (d, J = 8.0 Hz, 2H), 7.28 (d, J = 8.0 Hz, 2H), 5.81-5.72 (m, 1H), 5.15-5.02 (m, 2H), 4.62 (s, 2H), 4.29 (d, J = 5.6 Hz, 2H), 2.45 (s, 3H), 2.43 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.8, 7.8), ('d', ['8.0Hz'], '2H', 7.58, 7.58), ('d', ['8.0Hz'], '2H', 7.35, 7.35), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('m', [], '1H', 5.81, 5.72), ('m', [], '2H', 5.15, 5.02), ('s', [], '2H', 4.62, 4.62), ('d', ['5.6Hz'], '2H', 4.29, 4.29), ('s', [], '3H', 2.45, 2.45), ('s', [], '3H', 2.43, 2.4... | 21 | 10 | 21 |
10.1021_acs.orglett.8b02134 | C=CCN(C(=O)CS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1 | 8 | 8 | [0.10549303 0.45156251 0.31399364 0.51718752] | [0.08892344 0.57031254 0.79147388 0.58593754] | 13C NMR | 100MHz | CDCl3 | 174.7, 164.6, 145.4, 144.1, 136.3, 132.0, 131.1, 130.0, 129.6, 129.2, 128.6, 118.3, 62.3, 49.7, 21.8 | null | [(174.7, None, None), (164.6, None, None), (145.4, None, None), (144.1, None, None), (136.3, None, None), (132.0, None, None), (131.1, None, None), (130.0, None, None), (129.6, None, None), (129.2, None, None), (128.6, None, None), (118.3, None, None), (62.3, None, None), (49.7, None, None), (21.8, None, None)] | 20 | 16 | 15 |
10.1021_acs.orglett.8b02134 | C=C(C)CN(C(=O)CS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1 | 8 | 8 | [0.10321471 0.79609379 0.31095588 0.87421879] | [0.13711331 0.89531253 0.66720199 0.91093753] | 1H NMR | 400MHz | CDCl3 | 7.80 (d, J = 8.4 Hz, 2H), 7.59 (d, J = 8.0 Hz, 2H), 7.34 (d, J = 8.0 Hz, 2H), 7.26 (d, J = 8.0 Hz, 2H), 4.82 (s, 1H), 4.69 (s, 1H), 4.66 (s, 2H), 4.26 (s, 2H), 2.44 (s, 3H), 2.42 (s, 3H), 1.59 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.8, 7.8), ('d', ['8.0Hz'], '2H', 7.59, 7.59), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('d', ['8.0Hz'], '2H', 7.26, 7.26), ('s', [], '1H', 4.82, 4.82), ('s', [], '1H', 4.69, 4.69), ('s', [], '2H', 4.66, 4.66), ('s', [], '2H', 4.26, 4.26), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.42, 2.42), ('s... | 23 | 10 | 23 |
10.1021_acs.orglett.8b02134 | C=C(C)CN(C(=O)CS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1 | 8 | 8 | [0.10321471 0.79609379 0.31095588 0.87421879] | [0.13711331 0.89531253 0.66720199 0.91093753] | 13C NMR | 100MHz | CDCl3 | 174.8, 164.5, 145.3, 143.9, 139.8, 136.3, 131.1, 129.9, 129.5, 129.0, 128.5, 112.3, 62.1, 52.2, 21.8, 20.4 | null | [(174.8, None, None), (164.5, None, None), (145.3, None, None), (143.9, None, None), (139.8, None, None), (136.3, None, None), (131.1, None, None), (129.9, None, None), (129.5, None, None), (129.0, None, None), (128.5, None, None), (112.3, None, None), (62.1, None, None), (52.2, None, None), (21.8, None, None), (20.4, ... | 21 | 17 | 16 |
10.1021_acs.orglett.8b02134 | Cc1ccc(C(=O)N(CCO[Si](C)(C)C(C)(C)C)C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1 | 9 | 9 | [0.10328375 0.32109378 0.31565059 0.38750003] | [0.0878188 0.41250001 0.8715602 0.46640627] | 1H NMR | 400MHz | CDCl3 | 7.79 (d, J = 7.6 Hz, 2H), 7.58 (d, J = 7.2 Hz, 2H), 7.34 (d, J = 7.6 Hz, 2H), 7.26 (d, J = 6.0 Hz, 2H), 4.61 (s, 2H), 3.90 (t, J = 4.8 Hz, 2H), 3.70 (t, J = 4.8 Hz, 2H), 2.44 (s, 3H), 2.42 (s, 3H), 0.79 (s, 9H),-0.06 (s, 6H) | null | [('d', ['7.6Hz'], '2H', 7.79, 7.79), ('d', ['7.2Hz'], '2H', 7.58, 7.58), ('d', ['7.6Hz'], '2H', 7.34, 7.34), ('d', ['6.0Hz'], '2H', 7.26, 7.26), ('s', [], '2H', 4.61, 4.61), ('t', ['4.8Hz'], '2H', 3.9, 3.9), ('t', ['4.8Hz'], '2H', 3.7, 3.7), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.42, 2.42), ('s', [], '9H', 0.79... | 35 | 11 | 35 |
10.1021_acs.orglett.8b02134 | Cc1ccc(C(=O)N(CCO[Si](C)(C)C(C)(C)C)C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1 | 9 | 9 | [0.10328375 0.32109378 0.31565059 0.38750003] | [0.0878188 0.41250001 0.8715602 0.46640627] | 13C NMR | 100MHz | CDCl3 | 174.7, 164.7, 145.3, 143.8, 136.4, 131.3, 130.0, 129.7, 129.5, 128.5, 61.9, 61.3, 50.3, 25.9, 21.8, 18.4,-5.5 | null | [(174.7, None, None), (164.7, None, None), (145.3, None, None), (143.8, None, None), (136.4, None, None), (131.3, None, None), (130.0, None, None), (129.7, None, None), (129.5, None, None), (128.5, None, None), (61.9, None, None), (61.3, None, None), (50.3, None, None), (25.9, None, None), (21.8, None, None), (18.4, No... | 25 | 18 | 17 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccco1)C(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 | 9 | 9 | [0.10355991 0.71171878 0.31067973 0.78984378] | [0.08395256 0.82031257 0.91022256 0.89218756] | 1H NMR | 400MHz | CDCl3 | 7.74 (d, J = 8.0 Hz, 2H), 7.59 (d, J = 8.0 Hz, 2H), 7.33 (d, J = 8.0 Hz, 2H), 7.29-7.26 (m, 3H), 6.27-6.26 (m, 1H), 6.18 (d, J =2.8 Hz, 1H), 4.90 (s, 2H), 4.57 (s, 2H), 2.44 (s, 3H), 2.43 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.74, 7.74), ('d', ['8.0Hz'], '2H', 7.59, 7.59), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('m', [], '3H', 7.29, 7.26), ('m', [], '1H', 6.27, 6.26), ('d', ['2.8Hz'], '1H', 6.18, 6.18), ('s', [], '2H', 4.9, 4.9), ('s', [], '2H', 4.57, 4.57), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.43, 2.43)] | 21 | 11 | 21 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(Cc1ccco1)C(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 | 9 | 9 | [0.10355991 0.71171878 0.31067973 0.78984378] | [0.08395256 0.82031257 0.91022256 0.89218756] | 13C NMR | 100MHz | CDCl3 | 174.2, 164.3, 149.6, 145.4, 144.2, 142.4, 136.1, 131.1, 130.0, 129.7, 129.3, 128.6, 110.6, 109.3, 62.2, 43.6, 21.8 | null | [(174.2, None, None), (164.3, None, None), (149.6, None, None), (145.4, None, None), (144.2, None, None), (142.4, None, None), (136.1, None, None), (131.1, None, None), (130.0, None, None), (129.7, None, None), (129.3, None, None), (128.6, None, None), (110.6, None, None), (109.3, None, None), (62.2, None, None), (43.6... | 22 | 18 | 17 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(C(=O)c1ccc(C)cc1)[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.10300759 0.26484376 0.31040356 0.33515626] | [0.0905804 0.38515626 0.78981691 0.40000002] | 1H NMR | 400MHz | CDCl3 | 7.60 (t, J = 8.8 Hz, 4H), 7.35 (d, J = 7.6 Hz, 2H), 7.30-7.21 (m, 7H), 5.56 (q, J = 6.8 Hz, 1H), 4.28 (d, J = 14.4 Hz, 1H), 4.07 (d, J = 14.0 Hz, 1H), 2.43 (s, 3H), 2.42 (s, 3H), 1.77 (d, J = 7.2 Hz, 3H) | null | [('t', ['8.8Hz'], '4H', 7.6, 7.6), ('d', ['7.6Hz'], '2H', 7.35, 7.35), ('m', [], '7H', 7.3, 7.21), ('q', ['6.8Hz'], '1H', 5.56, 5.56), ('d', ['14.4Hz'], '1H', 4.28, 4.28), ('d', ['14.0Hz'], '1H', 4.07, 4.07), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 2.42, 2.42), ('d', ['7.2Hz'], '3H', 1.77, 1.77)] | 25 | 12 | 25 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(C(=O)c1ccc(C)cc1)[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 10 | 10 | [0.10300759 0.26484376 0.31040356 0.33515626] | [0.0905804 0.38515626 0.78981691 0.40000002] | 13C NMR | 100MHz | CDCl3 | 174.6, 163.9, 145.3, 144.7, 140.0, 135.9, 132.6, 130.0, 129.9, 129.4, 128.6, 128.4, 127.6, 63.3, 57.3, 21.9, 17.5 | null | [(174.6, None, None), (163.9, None, None), (145.3, None, None), (144.7, None, None), (140.0, None, None), (135.9, None, None), (132.6, None, None), (130.0, None, None), (129.9, None, None), (129.4, None, None), (128.6, None, None), (128.4, None, None), (127.6, None, None), (63.3, None, None), (57.3, None, None), (21.9,... | 25 | 19 | 17 |
10.1021_acs.orglett.8b02134 | S(=O)(=O)(CC(=O)N(C(=O)c1ccc(C)cc1)[C@@H](C)C(=O)OC)c1ccc(C)cc1 | 10 | 10 | [0.10328375 0.61015628 0.31095588 0.69140632] | [0.08726648 0.73671876 0.78981691 0.75234376] | 1H NMR | 400MHz | CDCl3 | 7.75 (d, J = 8.0 Hz, 2H), 7.67 (d, J = 8.0 Hz, 2H), 7.34-7.29 (m, 4H), 4.68 (q, J = 7.2 Hz, 1H), 4.43 (d, J = 14.0 Hz, 1H), 4.27 (d, J =14.0 Hz, 1H), 3.69 (s, 3H), 2.43 (s, 6H), 1.53 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.75, 7.75), ('d', ['8.0Hz'], '2H', 7.67, 7.67), ('m', [], '4H', 7.34, 7.29), ('q', ['7.2Hz'], '1H', 4.68, 4.68), ('d', ['14.0Hz'], '1H', 4.43, 4.43), ('d', ['14.0Hz'], '1H', 4.27, 4.27), ('s', [], '3H', 3.69, 3.69), ('s', [], '6H', 2.43, 2.43), ('d', ['6.8Hz'], '3H', 1.53, 1.53)] | 23 | 10 | 23 |
10.1021_acs.orglett.8b02134 | S(=O)(=O)(CC(=O)N(C(=O)c1ccc(C)cc1)[C@@H](C)C(=O)OC)c1ccc(C)cc1 | 10 | 10 | [0.10328375 0.61015628 0.31095588 0.69140632] | [0.08726648 0.73671876 0.78981691 0.75234376] | 13C NMR | 100MHz | CDCl3 | 173.7, 170.4, 164.3, 145.5, 144.6, 136.0, 131.4, 130.0, 129.9, 129.2, 128.6, 62.6, 56.4, 52.7, 21.8, 14.7 | null | [(173.7, None, None), (170.4, None, None), (164.3, None, None), (145.5, None, None), (144.6, None, None), (136.0, None, None), (131.4, None, None), (130.0, None, None), (129.9, None, None), (129.2, None, None), (128.6, None, None), (62.6, None, None), (56.4, None, None), (52.7, None, None), (21.8, None, None), (14.7, N... | 21 | 17 | 16 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(C(=O)c1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)OC)S(=O)(=O)c1ccc(C)cc1 | 11 | 11 | [0.10190295 0.13359376 0.31178436 0.2203125 ] | [0.0878188 0.27343752 0.7876076 0.28906252] | 1H NMR | 400MHz | CDCl3 | 7.80 (d, J = 8.0 Hz, 2H), 7.33 (d, J = 8.0 Hz, 2H), 7.23-7.11 (m, 7H), 6.98 (d, J = 6.4 Hz, 2H), 4.86 (q, J =6.4 Hz, 1H), 4.59 (d, J = 14.4 Hz, 1H), 4.22 (d, J = 14.4 Hz, 1H), 3.80 (s, 3H), 3.47-3.42 (m, 1H), 3.30-3.24 (m, 1H), 2.43 (s, 3H), 2.38 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.8, 7.8), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('m', [], '7H', 7.23, 7.11), ('d', ['6.4Hz'], '2H', 6.98, 6.98), ('q', ['6.4Hz'], '1H', 4.86, 4.86), ('d', ['14.4Hz'], '1H', 4.59, 4.59), ('d', ['14.4Hz'], '1H', 4.22, 4.22), ('s', [], '3H', 3.8, 3.8), ('m', [], '1H', 3.47, 3.42), ('m', [], '1H', 3.... | 27 | 13 | 27 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(C(=O)c1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)OC)S(=O)(=O)c1ccc(C)cc1 | 11 | 11 | [0.10190295 0.13359376 0.31178436 0.2203125 ] | [0.0878188 0.27343752 0.7876076 0.28906252] | 13C NMR | 100MHz | CDCl3 | 173.4, 169.4, 164.7, 145.3, 144.0, 137.0, 136.5, 129.9, 129.8, 129.6, 129.0, 128.8, 128.8, 127.7, 127.2, 62.5, 62.1, 52.9, 35.4, 21.8 | null | [(173.4, None, None), (169.4, None, None), (164.7, None, None), (145.3, None, None), (144.0, None, None), (137.0, None, None), (136.5, None, None), (129.9, None, None), (129.8, None, None), (129.6, None, None), (129.0, None, None), (128.8, None, None), (128.8, None, None), (127.7, None, None), (127.2, None, None), (62.... | 27 | 21 | 20 |
10.1021_acs.orglett.8b02134 | Cc1ccc(C(=O)N(Cc2ccccc2)C(=O)CS(=O)(=O)c2ccccc2)cc1 | 11 | 11 | [0.10328375 0.50117192 0.3308394 0.56601565] | [0.08726648 0.63437506 0.90856554 0.75312504] | 1H NMR | 400MHz | CDCl3 | 7.86 (d, J = 7.6 Hz, 2H), 7.66 (d, J = 7.6 Hz, 1H), 7.56-7.51 (m, 4H), 7.26-7.23 (m, 5H), 7.12-7.10 (m, 2H), 4.94 (s, 2H), 4.55 (s, 2H), 2.42 (s, 3H) | null | [('d', ['7.6Hz'], '2H', 7.86, 7.86), ('d', ['7.6Hz'], '1H', 7.66, 7.66), ('m', [], '4H', 7.56, 7.51), ('m', [], '5H', 7.26, 7.23), ('m', [], '2H', 7.12, 7.1), ('s', [], '2H', 4.94, 4.94), ('s', [], '2H', 4.55, 4.55), ('s', [], '3H', 2.42, 2.42)] | 21 | 11 | 21 |
10.1021_acs.orglett.8b02134 | Cc1ccc(C(=O)N(Cc2ccccc2)C(=O)CS(=O)(=O)c2ccccc2)cc1 | 11 | 11 | [0.10328375 0.50117192 0.3308394 0.56601565] | [0.08726648 0.63437506 0.90856554 0.75312504] | 13C NMR | 100MHz | CDCl3 | 174.6, 164.5, 144.3, 139.1, 136.3, 134.3, 131.4, 129.8, 129.4, 129.3, 128.7, 128.6, 128.0, 127.8, 62.4, 50.7, 21.9 | null | [(174.6, None, None), (164.5, None, None), (144.3, None, None), (139.1, None, None), (136.3, None, None), (134.3, None, None), (131.4, None, None), (129.8, None, None), (129.4, None, None), (129.3, None, None), (128.7, None, None), (128.6, None, None), (128.0, None, None), (127.8, None, None), (62.4, None, None), (50.7... | 23 | 17 | 17 |
10.1021_acs.orglett.8b02134 | Cc1ccc(C(=O)N(Cc2ccccc2)C(=O)CS(=O)(=O)c2ccc3ccccc3c2)cc1 | 12 | 12 | [0.09996983 0.09272462 0.39822237 0.15917969] | [0.08726648 0.19072267 0.81080506 0.23359376] | 1H NMR | 400MHz | CDCl3 | 8.47 (s, 1H), 7.97 (d, J = 8.8 Hz, 2H), 7.92 (d, J = 8.4 Hz, 1H), 7.83 (d, J = 8.8 Hz, 1H), 7.70-7.61 (m, 2H), 7.49 (d, J = 8.0 Hz, 2H), 7.22-7.20 (m, 5H), 7.10-7.08 (m, 2H), 4.94 (s, 2H), 4.67 (s, 2H), 2.41 (s, 3H) | null | [('s', [], '1H', 8.47, 8.47), ('d', ['8.8Hz'], '2H', 7.97, 7.97), ('d', ['8.4Hz'], '1H', 7.92, 7.92), ('d', ['8.8Hz'], '1H', 7.83, 7.83), ('m', [], '2H', 7.7, 7.61), ('d', ['8.0Hz'], '2H', 7.49, 7.49), ('m', [], '5H', 7.22, 7.2), ('m', [], '2H', 7.1, 7.08), ('s', [], '2H', 4.94, 4.94), ('s', [], '2H', 4.67, 4.67), ('s'... | 23 | 15 | 23 |
10.1021_acs.orglett.8b02134 | Cc1ccc(C(=O)N(Cc2ccccc2)C(=O)CS(=O)(=O)c2ccc3ccccc3c2)cc1 | 12 | 12 | [0.09996983 0.09272462 0.39822237 0.15917969] | [0.08726648 0.19072267 0.81080506 0.23359376] | 13C NMR | 151MHz | CDCl3 | 174.5, 164.5, 144.2, 136.3, 136.0, 135.6, 132.1, 131.3, 130.5, 129.7, 129.7, 129.63, 129.59, 129.2, 128.6, 128.1, 127.9, 127.8, 127.7, 123.0, 62.3, 50.6, 21.8 | null | [(174.5, None, None), (164.5, None, None), (144.2, None, None), (136.3, None, None), (136.0, None, None), (135.6, None, None), (132.1, None, None), (131.3, None, None), (130.5, None, None), (129.7, None, None), (129.7, None, None), (129.63, None, None), (129.59, None, None), (129.2, None, None), (128.6, None, None), (1... | 27 | 23 | 23 |
10.1021_acs.orglett.8b02134 | Cc1ccc(C(=O)N(Cc2ccccc2)C(=O)CS(=O)(=O)c2cccs2)cc1 | 12 | 12 | [0.10135063 0.44531254 0.35127521 0.51093754] | [0.08671416 0.54453127 0.91132714 0.69687506] | 1H NMR | 400MHz | CDCl3 | 7.74 (d, J = 5.2 Hz, 1H), 7.66 (d, J = 3.2 Hz, 1H), 7.52 (d, J = 8.0 Hz, 2H), 7.27-7.23 (m, 5H), 7.15-7.11 (m, 3H), 4.96 (s, 2H), 4.64 (s, 2H), 2.42 (s, 3H) | null | [('d', ['5.2Hz'], '1H', 7.74, 7.74), ('d', ['3.2Hz'], '1H', 7.66, 7.66), ('d', ['8.0Hz'], '2H', 7.52, 7.52), ('m', [], '5H', 7.27, 7.23), ('m', [], '3H', 7.15, 7.11), ('s', [], '2H', 4.96, 4.96), ('s', [], '2H', 4.64, 4.64), ('s', [], '3H', 2.42, 2.42)] | 19 | 11 | 19 |
10.1021_acs.orglett.8b02134 | Cc1ccc(C(=O)N(Cc2ccccc2)C(=O)CS(=O)(=O)c2cccs2)cc1 | 12 | 12 | [0.10135063 0.44531254 0.35127521 0.51093754] | [0.08671416 0.54453127 0.91132714 0.69687506] | 13C NMR | 100MHz | CDCl3 | 174.5, 164.5, 144.4, 139.7, 136.3, 135.5, 135.0, 131.3, 129.8, 129.3, 128.7, 128.0, 127.8, 63.5, 50.7, 21.9 | null | [(174.5, None, None), (164.5, None, None), (144.4, None, None), (139.7, None, None), (136.3, None, None), (135.5, None, None), (135.0, None, None), (131.3, None, None), (129.8, None, None), (129.3, None, None), (128.7, None, None), (128.0, None, None), (127.8, None, None), (63.5, None, None), (50.7, None, None), (21.9,... | 21 | 17 | 16 |
10.1021_acs.orglett.8b02134 | c1(C)ccc(C(=O)N(Cc2ccccc2)C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | 12 | 12 | [0.09858903 0.77851567 0.39822237 0.85312506] | [0.08726648 0.87578128 0.80749112 0.89296876] | 1H NMR | 400MHz | CDCl3 | 8.30 (d, J = 9.2 Hz, 2H), 8.00 (d, J = 8.8 Hz, 2H), 7.50 (d, J = 8.4 Hz, 2H), 7.24-7.20 (m, 5H), 7.08-7.05 (m, 2H), 4.90 (s, 2H), 4.58 (s, 2H), 2.41 (s, 3H) | null | [('d', ['9.2Hz'], '2H', 8.3, 8.3), ('d', ['8.8Hz'], '2H', 8.0, 8.0), ('d', ['8.4Hz'], '2H', 7.5, 7.5), ('m', [], '5H', 7.24, 7.2), ('m', [], '2H', 7.08, 7.05), ('s', [], '2H', 4.9, 4.9), ('s', [], '2H', 4.58, 4.58), ('s', [], '3H', 2.41, 2.41)] | 20 | 10 | 20 |
10.1021_acs.orglett.8b02134 | c1(C)ccc(C(=O)N(Cc2ccccc2)C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | 12 | 12 | [0.09858903 0.77851567 0.39822237 0.85312506] | [0.08726648 0.87578128 0.80749112 0.89296876] | 13C NMR | 100MHz | CDCl3 | 174.4, 164.1, 151.0, 144.8, 144.4, 136.0, 130.9, 130.4, 129.9, 129.3, 128.8, 128.03, 127.99, 124.4, 62.2, 50.8, 21.9 | null | [(174.4, None, None), (164.1, None, None), (151.0, None, None), (144.8, None, None), (144.4, None, None), (136.0, None, None), (130.9, None, None), (130.4, None, None), (129.9, None, None), (129.3, None, None), (128.8, None, None), (128.03, None, None), (127.99, None, None), (124.4, None, None), (62.2, None, None), (50... | 23 | 17 | 17 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(C)C(=O)c1ccccc1I)S(=O)(=O)c1ccc(C)cc1 | 13 | 13 | [0.10494071 0.29843752 0.26815112 0.36250001] | [0.0878188 0.42226564 0.78926457 0.4371094 ] | 1H NMR | 600MHz | CDCl3 | 7.87 (d, J = 8.4 Hz, 3H), 7.46 (td, J = 7.8 Hz, J = 1.2 Hz, 1H), 7.38-7.35 (m, 3H), 7.18 (td, J = 7.8 Hz, J = 1.8 Hz, 1H), 4.95 (s, 2H), 3.03 (s, 3H), 2.54 (s, 3H) | null | [('d', ['8.4Hz'], '3H', 7.87, 7.87), ('td', "['7.8Hz', '1.2Hz']", '1H', 7.46, 7.46), ('m', [], '3H', 7.38, 7.35), ('td', "['7.8Hz', '1.8Hz']", '1H', 7.18, 7.18), ('s', [], '2H', 4.95, 4.95), ('s', [], '3H', 3.03, 3.03), ('s', [], '3H', 2.54, 2.54)] | 16 | 9 | 16 |
10.1021_acs.orglett.8b02134 | C(C(=O)N(C)C(=O)c1ccccc1I)S(=O)(=O)c1ccc(C)cc1 | 13 | 13 | [0.10494071 0.29843752 0.26815112 0.36250001] | [0.0878188 0.42226564 0.78926457 0.4371094 ] | 13C NMR | 151MHz | CDCl3 | 172.9, 164.9, 145.4, 141.0, 139.8, 136.6, 131.8, 130.0, 128.8, 128.7, 127.5, 91.5, 63.0, 34.1, 21.9 | null | [(172.9, None, None), (164.9, None, None), (145.4, None, None), (141.0, None, None), (139.8, None, None), (136.6, None, None), (131.8, None, None), (130.0, None, None), (128.8, None, None), (128.7, None, None), (127.5, None, None), (91.5, None, None), (63.0, None, None), (34.1, None, None), (21.9, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 | 14 | 14 | [0.09893423 0.19121095 0.30874659 0.26074221] | [0.08795688 0.28359376 0.60589451 0.30000001] | 1H NMR | 400MHz | CDCl3 | 7.85-7.80 (m, 3H), 7.65 (d, J = 8.4 Hz, 2H), 7.37-7.28 (m, 6H), 7.26-7.21 (m, 3H), 5.99 (s, 1H), 4.52 (dd, J = 15.2 Hz, J = 6.4 Hz, 1H), 4.38 (dd, J = 14.8 Hz, J = 5.6 Hz, 1H), 2.42 (s, 3H), 2.40 (s, 3H) | null | [('m', [], '3H', 7.85, 7.8), ('d', ['8.4Hz'], '2H', 7.65, 7.65), ('m', [], '6H', 7.37, 7.28), ('m', [], '3H', 7.26, 7.21), ('s', [], '1H', 5.99, 5.99), ('dd', "['15.2Hz', '6.4Hz']", '1H', 4.52, 4.52), ('dd', "['14.8Hz', '5.6Hz']", '1H', 4.38, 4.38), ('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 2.4, 2.4)] | 23 | 12 | 23 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 | 14 | 14 | [0.09893423 0.19121095 0.30874659 0.26074221] | [0.08795688 0.28359376 0.60589451 0.30000001] | 13C NMR | 100MHz | CDCl3 | 188.1, 159.5, 146.3, 146.1, 137.3, 134.3, 133.9, 130.0, 129.8, 129.6, 129.4, 128.9, 128.0, 126.6, 75.6, 44.4, 21.9, 21.9 | null | [(188.1, None, None), (159.5, None, None), (146.3, None, None), (146.1, None, None), (137.3, None, None), (134.3, None, None), (133.9, None, None), (130.0, None, None), (129.8, None, None), (129.6, None, None), (129.4, None, None), (128.9, None, None), (128.0, None, None), (126.6, None, None), (75.6, None, None), (44.4... | 24 | 18 | 18 |
10.1021_acs.orglett.8b02134 | Cc1ccc(C(=O)C([Ts])C(=O)NCc2ccco2)cc1 | 15 | 14 | [0.09713919 0.09926758 0.35403681 0.16367188] | [0.09113272 0.66328129 0.80859575 0.67734381] | 1H NMR | 400MHz | CDCl3 | 7.89 (d, J = 8.0 Hz, 1H), 7.84-7.72 (m, 2H), 7.47-7.23 (m, 10H), 7.07 (d, J = 8.0 Hz, 1H), 5.93 | null | [('d', ['8.0Hz'], '1H', 7.89, 7.89), ('m', [], '2H', 7.84, 7.72), ('m', [], '10H', 7.47, 7.23), ('d', ['8.0Hz'], '1H', 7.07, 7.07)] | 14 | 9 | 14 |
10.1021_acs.orglett.8b02134 | Cc1ccc(C(=O)C(C(=O)NCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 | 15 | 15 | [0.09803671 0.45195315 0.3766819 0.51601564] | [0.08809496 0.54296879 0.8715602 0.59609376] | 1H NMR | 400MHz | CDCl3 | 7.84 (d, J = 8.0 Hz, 2H), 7.80-7.78 (m, 3H), 7.32 (d, J = 8.0 Hz, 2H), 7.26 (d, J = 8.0 Hz, 2H), 5.92 (s, 1H), 3.67 (t, J = 5.2 Hz, 2H), 3.45-3.30 (m, 2H), 2.43 (s, 3H), 2.42 (s, 3H), 0.92 (s, 9H), 0.082 (s, 3H), 0.077 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.84, 7.84), ('m', [], '3H', 7.8, 7.78), ('d', ['8.0Hz'], '2H', 7.32, 7.32), ('d', ['8.0Hz'], '2H', 7.26, 7.26), ('s', [], '1H', 5.92, 5.92), ('t', ['5.2Hz'], '2H', 3.67, 3.67), ('m', [], '2H', 3.45, 3.3), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 2.42, 2.42), ('s', [], '9H', 0.92, 0.92), ('s... | 35 | 12 | 35 |
10.1021_acs.orglett.8b02134 | Cc1ccc(C(=O)C(C(=O)NCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 | 15 | 15 | [0.09803671 0.45195315 0.3766819 0.51601564] | [0.08809496 0.54296879 0.8715602 0.59609376] | 13C NMR | 100MHz | CDCl3 | 187.8, 159.6, 146.1, 146.1, 134.5, 133.9, 130.0, 129.8, 129.6, 129.5, 75.5, 61.2, 42.7, 26.0, 21.9, 21.9, 18.4,-5.3 | null | [(187.8, None, None), (159.6, None, None), (146.1, None, None), (146.1, None, None), (134.5, None, None), (133.9, None, None), (130.0, None, None), (129.8, None, None), (129.6, None, None), (129.5, None, None), (75.5, None, None), (61.2, None, None), (42.7, None, None), (26.0, None, None), (21.9, None, None), (21.9, No... | 25 | 18 | 18 |
10.1021_acs.orglett.8b02134 | C(CNC(=O)C(C(=O)c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C | 15 | 16 | [0.10659766 0.84062503 0.37612959 0.90625007] | [0.08837112 0.09809571 0.90138543 0.15117189] | 1H NMR | 400MHz | CDCl3 | 7.78 (d, J = 8.0 Hz, 3H), 7.54 (dd, J = 8.4 Hz, J = 1.6 Hz, 1H), 7.40 (d, J = 1.2 Hz, 1H), 7.32 (d, J = 8.0 Hz, 2H), 6.83 (d, J = 8.4 Hz, 1H), 6.06 (s, 2H),5.82 (s, 1H), 3.65 (t, J = 5.6 Hz, 2H), 3.43-3.29 (m, 2H), 2.43 (s, 3H), 0.91 (s, 9H), 0.08 (s, 6H) | null | [('d', ['8.0Hz'], '3H', 7.78, 7.78), ('dd', "['8.4Hz', '1.6Hz']", '1H', 7.54, 7.54), ('d', ['1.2Hz'], '1H', 7.4, 7.4), ('d', ['8.0Hz'], '2H', 7.32, 7.32), ('d', ['8.4Hz'], '1H', 6.83, 6.83), ('s', [], '2H', 6.06, 6.06), ('s', [], '1H', 5.82, 5.82), ('t', ['5.6Hz'], '2H', 3.65, 3.65), ('m', [], '2H', 3.43, 3.29), ('s', ... | 33 | 13 | 33 |
10.1021_acs.orglett.8b02134 | C(CNC(=O)C(C(=O)c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C | 15 | 16 | [0.10659766 0.84062503 0.37612959 0.90625007] | [0.08837112 0.09809571 0.90138543 0.15117189] | 13C NMR | 100MHz | CDCl3 | 186.1, 159.6, 153.5, 148.7, 146.0, 134.5, 131.2, 129.9, 129.5, 126.8, 108.7, 108.3, 102.5, 75.6, 61.2, 42.7, 26.0, 21.9, 18.3,-5.3 | null | [(186.1, None, None), (159.6, None, None), (153.5, None, None), (148.7, None, None), (146.0, None, None), (134.5, None, None), (131.2, None, None), (129.9, None, None), (129.5, None, None), (126.8, None, None), (108.7, None, None), (108.3, None, None), (102.5, None, None), (75.6, None, None), (61.2, None, None), (42.7,... | 25 | 20 | 20 |
10.1021_acs.orglett.8b02134 | C(CNC(=O)C(C(=O)c1ccco1)S(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C | 16 | 16 | [0.10162679 0.39140628 0.33249634 0.44687502] | [0.08726648 0.48671876 0.90690863 0.53671877] | 1H NMR | 400MHz | CDCl3 | 7.77 (d, J = 8.4 Hz, 2H), 7.69 (br, 1H), 7.61 (s, 1H), 7.34-7.30 (m, 3H), 6.58 (s, 1H), 5.77 (s, 1H), 3.66 (t, J = 5.2 Hz, 2H), 3.44-3.30 (m, 2H), 2.42 (s, 3H), 0.91 (s, 9H), 0.075 (s, 3H), 0.070 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.77, 7.77), ('br', [], '1H', 7.69, 7.69), ('s', [], '1H', 7.61, 7.61), ('m', [], '3H', 7.34, 7.3), ('s', [], '1H', 6.58, 6.58), ('s', [], '1H', 5.77, 5.77), ('t', ['5.2Hz'], '2H', 3.66, 3.66), ('m', [], '2H', 3.44, 3.3), ('s', [], '3H', 2.42, 2.42), ('s', [], '9H', 0.91, 0.91), ('s', [], '3H', ... | 31 | 12 | 31 |
10.1021_acs.orglett.8b02134 | C(CNC(=O)C(C(=O)c1ccco1)S(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C | 16 | 16 | [0.10162679 0.39140628 0.33249634 0.44687502] | [0.08726648 0.48671876 0.90690863 0.53671877] | 13C NMR | 100MHz | CDCl3 | 175.9, 159.1, 152.0, 148.7, 146.1, 134.5, 129.9, 129.5, 121.0, 113.6, 75.8, 61.2, 42.7, 26.0, 21.9, 18.3,-5.3 | null | [(175.9, None, None), (159.1, None, None), (152.0, None, None), (148.7, None, None), (146.1, None, None), (134.5, None, None), (129.9, None, None), (129.5, None, None), (121.0, None, None), (113.6, None, None), (75.8, None, None), (61.2, None, None), (42.7, None, None), (26.0, None, None), (21.9, None, None), (18.3, No... | 22 | 17 | 17 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1cccs1)S(=O)(=O)c1ccc(C)cc1 | 16 | 16 | [0.10659766 0.78593753 0.26787497 0.85156257] | [0.0878188 0.87578128 0.67659141 0.89296876] | 1H NMR | 400MHz | CDCl3 | 7.79 (d, J = 4.8 Hz, 2H), 7.75 (d, J = 4.0 Hz, 1H), 7.66 (d, J = 8.4 Hz, 2H), 7.37-7.26 (m, 5H), 7.22 (d, J = 8.0 Hz, 2H), 7.14 (t, J = 4.4 Hz, 1H), 5.74 (s, 1H), 4.52 (dd, J = 15.2 Hz, J = 6.4 Hz, 1H), 4.38 (dd, J = 15.2 Hz, J = 5.6 Hz, 1H), 2.40 (s, 3H) | null | [('d', ['4.8Hz'], '2H', 7.79, 7.79), ('d', ['4.0Hz'], '1H', 7.75, 7.75), ('d', ['8.4Hz'], '2H', 7.66, 7.66), ('m', [], '5H', 7.37, 7.26), ('d', ['8.0Hz'], '2H', 7.22, 7.22), ('t', ['4.4Hz'], '1H', 7.14, 7.14), ('s', [], '1H', 5.74, 5.74), ('dd', "['15.2Hz', '6.4Hz']", '1H', 4.52, 4.52), ('dd', "['15.2Hz', '5.6Hz']", '1... | 19 | 12 | 19 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1cccs1)S(=O)(=O)c1ccc(C)cc1 | 16 | 16 | [0.10659766 0.78593753 0.26787497 0.85156257] | [0.0878188 0.87578128 0.67659141 0.89296876] | 13C NMR | 100MHz | CDCl3 | 180.5, 159.1, 146.3, 143.4, 137.7, 137.2, 135.7, 134.0, 130.0, 129.5, 129.0, 128.9, 128.0, 127.8, 77.1, 44.5, 21.9 | null | [(180.5, None, None), (159.1, None, None), (146.3, None, None), (143.4, None, None), (137.7, None, None), (137.2, None, None), (135.7, None, None), (134.0, None, None), (130.0, None, None), (129.5, None, None), (129.0, None, None), (128.9, None, None), (128.0, None, None), (127.8, None, None), (77.1, None, None), (44.5... | 21 | 17 | 17 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 | 17 | 17 | [0.09858903 0.31777345 0.29742406 0.37871097] | [0.08837112 0.46953128 0.90801331 0.53046879] | 1H NMR | 400MHz | CDCl3 | 7.92 (d, J = 8.4 Hz, 2H), 7.83 (br, 1H), 7.68 (d, J = 8.4 Hz, 2H), 7.48 (d, J = 8.4 Hz, 2H), 7.42-7.28 (m, 7H), 5.97 (s, 1H), 4.56 (dd, J = 14.8 Hz, J = 6.4 Hz, 1H), 4.42 (dd, J = 15.2 Hz, J = 5.6 Hz, 1H), 2.45 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.92, 7.92), ('br', [], '1H', 7.83, 7.83), ('d', ['8.4Hz'], '2H', 7.68, 7.68), ('d', ['8.4Hz'], '2H', 7.48, 7.48), ('m', [], '7H', 7.42, 7.28), ('s', [], '1H', 5.97, 5.97), ('dd', "['14.8Hz', '6.4Hz']", '1H', 4.56, 4.56), ('dd', "['15.2Hz', '5.6Hz']", '1H', 4.42, 4.42), ('s', [], '3H', 2.45, 2.4... | 20 | 11 | 20 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 | 17 | 17 | [0.09858903 0.31777345 0.29742406 0.37871097] | [0.08837112 0.46953128 0.90801331 0.53046879] | 13C NMR | 100MHz | CDCl3 | 187.4, 159.2, 146.4, 141.7, 137.1, 134.7, 134.2, 130.8, 130.1, 129.5, 129.4, 128.9, 128.1, 127.9, 75.8, 44.5, 21.9 | null | [(187.4, None, None), (159.2, None, None), (146.4, None, None), (141.7, None, None), (137.1, None, None), (134.7, None, None), (134.2, None, None), (130.8, None, None), (130.1, None, None), (129.5, None, None), (129.4, None, None), (128.9, None, None), (128.1, None, None), (127.9, None, None), (75.8, None, None), (44.5... | 23 | 17 | 17 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1cc2ccccc2n1C)S(=O)(=O)c1ccc(C)cc1 | 18 | 18 | [0.09748439 0.1879883 0.29521478 0.25585939] | [0.08726648 0.31054688 0.81190969 0.32617188] | 1H NMR | 400MHz | CDCl3 | 7.88 (t, J = 5.6 Hz, 1H), 7.70-7.66 (m, 3H), 7.45-7.29 (m, 8H), 7.22 (d, J = 8.0 Hz, 2H), 7.18-7.14 (m, 1H), 5.82 (s, 1H), 4.56 (dd, J = 14.8 Hz, J = 6.4 Hz, 1H), 4.40 (dd, J = 14.8 Hz, J = 4.2 Hz, 1H), 4.03 (s, 3H), 2.36 (s, 3H) | null | [('t', ['5.6Hz'], '1H', 7.88, 7.88), ('m', [], '3H', 7.7, 7.66), ('m', [], '8H', 7.45, 7.29), ('d', ['8.0Hz'], '2H', 7.22, 7.22), ('m', [], '1H', 7.18, 7.14), ('s', [], '1H', 5.82, 5.82), ('dd', "['14.8Hz', '6.4Hz']", '1H', 4.56, 4.56), ('dd', "['14.8Hz', '4.2Hz']", '1H', 4.4, 4.4), ('s', [], '3H', 4.03, 4.03), ('s', [... | 24 | 15 | 24 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1cc2ccccc2n1C)S(=O)(=O)c1ccc(C)cc1 | 18 | 18 | [0.09748439 0.1879883 0.29521478 0.25585939] | [0.08726648 0.31054688 0.81190969 0.32617188] | 13C NMR | 100MHz | CDCl3 | 179.9, 159.6, 146.1, 141.6, 137.3, 134.5, 134.4, 130.0, 129.3, 128.9, 128.04, 128.01, 127.8, 125.8, 123.9, 121.6, 116.2, 110.7, 77.4, 44.4, 32.6, 21.8 | null | [(179.9, None, None), (159.6, None, None), (146.1, None, None), (141.6, None, None), (137.3, None, None), (134.5, None, None), (134.4, None, None), (130.0, None, None), (129.3, None, None), (128.9, None, None), (128.04, None, None), (128.01, None, None), (127.8, None, None), (125.8, None, None), (123.9, None, None), (1... | 26 | 22 | 22 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1ccc(C)cc1)S(=O)(=O)c1cccs1 | 18 | 18 | [0.10017695 0.54453127 0.31012739 0.62734376] | [0.08616185 0.65390631 0.90911788 0.89218756] | 1H NMR | 400MHz | CDCl3 | 7.87 (d, J = 8.4 Hz, 2H), 7.83 (br, 1H), 7.72 (d, J = 5.2 Hz, 1H), 7.55 (d, J = 4.0 Hz, 1H),7.37-7.27 (m, 7H), 7.04 (t, J = 4.4 Hz, 1H), 6.09 (s, 1H), 4.55 (dd, J = 14.8 Hz, J = 6.0 Hz, 1H), 4.42 (dd, J = 14.8 Hz, J = 6.0 Hz, 1H), 2.43 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.87, 7.87), ('br', [], '1H', 7.83, 7.83), ('d', ['5.2Hz'], '1H', 7.72, 7.72), ('d', ['4.0Hz'], '1H', 7.55, 7.55), ('m', [], '7H', 7.37, 7.27), ('t', ['4.4Hz'], '1H', 7.04, 7.04), ('s', [], '1H', 6.09, 6.09), ('dd', "['14.8Hz', '6.0Hz']", '1H', 4.55, 4.55), ('dd', "['14.8Hz', '6.0Hz']", '1H', 4.... | 19 | 12 | 19 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1ccc(C)cc1)S(=O)(=O)c1cccs1 | 18 | 18 | [0.10017695 0.54453127 0.31012739 0.62734376] | [0.08616185 0.65390631 0.90911788 0.89218756] | 13C NMR | 100MHz | CDCl3 | 187.6, 159.2, 146.6, 137.6, 137.1, 136.7, 136.1, 133.6, 129.9, 129.6, 128.9, 128.2, 128.0, 127.8, 76.2, 44.5, 22.0 | null | [(187.6, None, None), (159.2, None, None), (146.6, None, None), (137.6, None, None), (137.1, None, None), (136.7, None, None), (136.1, None, None), (133.6, None, None), (129.9, None, None), (129.6, None, None), (128.9, None, None), (128.2, None, None), (128.0, None, None), (127.8, None, None), (76.2, None, None), (44.5... | 21 | 17 | 17 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 | 19 | 19 | [0.09665592 0.09609376 0.305985 0.16816407] | [0.09002808 0.21875002 0.81246197 0.23359376] | 1H NMR | 400MHz | CDCl3 | 7.85-7.76 (m, 5H), 7.61 (t, J = 7.6 Hz, 1H), 7.43 (t, J = 8.0 Hz, 2H), 7.37-7.24 (m, 7H), 6.00 (s, 1H), 4.52 (dd, J = 14.8 Hz, J = 6.4 Hz, 1H), 4.38 (dd, J = 14.8 Hz, J = 5.6 Hz, 1H), 2.41 (s, 3H) | null | [('m', [], '5H', 7.85, 7.76), ('t', ['7.6Hz'], '1H', 7.61, 7.61), ('t', ['8.0Hz'], '2H', 7.43, 7.43), ('m', [], '7H', 7.37, 7.24), ('s', [], '1H', 6.0, 6.0), ('dd', "['14.8Hz', '6.4Hz']", '1H', 4.52, 4.52), ('dd', "['14.8Hz', '5.6Hz']", '1H', 4.38, 4.38), ('s', [], '3H', 2.41, 2.41)] | 21 | 12 | 21 |
10.1021_acs.orglett.8b02134 | N(Cc1ccccc1)C(=O)C(C(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 | 19 | 19 | [0.09665592 0.09609376 0.305985 0.16816407] | [0.09002808 0.21875002 0.81246197 0.23359376] | 13C NMR | 100MHz | CDCl3 | 187.9, 159.3, 146.4, 137.2, 137.2, 134.8, 133.7, 129.8, 129.6, 129.342, 129.336, 128.9, 128.0, 127.8, 75.4, 44.4, 21.9 | null | [(187.9, None, None), (159.3, None, None), (146.4, None, None), (137.2, None, None), (137.2, None, None), (134.8, None, None), (133.7, None, None), (129.8, None, None), (129.6, None, None), (129.342, None, None), (129.336, None, None), (128.9, None, None), (128.0, None, None), (127.8, None, None), (75.4, None, None), (... | 23 | 17 | 17 |
10.1021_acs.orglett.8b02134 | Cc1ccc(-c2c(C(=O)OC)c(C(=O)OC)c(S(=O)(=O)c3ccc(C)cc3)c(=O)n2Cc2ccccc2)cc1 | 19 | 19 | [0.10307663 0.46718751 0.28969158 0.56093751] | [0.08837112 0.61640629 0.84283955 0.66015625] | 1H NMR | 400MHz | CDCl3 | 8.08 (d, J = 8.0 Hz, 2H), 7.33 (d, J = 8.0 Hz, 2H), 7.16-7.08 (m, 5H), 6.84 (d, J =7.2 Hz, 2H), 6.61 (d, J =7.2 Hz, 2H), 5.03 (s, 2H), 4.03 (s, 3H), 3.58 (s, 3H), 2.44 (s, 3H), 2.37 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 8.08, 8.08), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('m', [], '5H', 7.16, 7.08), ('d', ['7.2Hz'], '2H', 6.84, 6.84), ('d', ['7.2Hz'], '2H', 6.61, 6.61), ('s', [], '2H', 5.03, 5.03), ('s', [], '3H', 4.03, 4.03), ('s', [], '3H', 3.58, 3.58), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.37, 2.37)] | 27 | 12 | 27 |
10.1021_acs.orglett.8b02134 | Cc1ccc(-c2c(C(=O)OC)c(C(=O)OC)c(S(=O)(=O)c3ccc(C)cc3)c(=O)n2Cc2ccccc2)cc1 | 19 | 19 | [0.10307663 0.46718751 0.28969158 0.56093751] | [0.08837112 0.61640629 0.84283955 0.66015625] | 13C NMR | 100MHz | CDCl3 | 165.1, 164.8, 157.5, 157.4, 145.8, 144.8, 140.7, 136.7, 135.2, 129.6, 129.4, 129.3, 129.2, 128.6, 127.9, 127.8, 127.0, 126.0, 111.3, 53.7, 52.7, 49.8, 21.9, 21.6 | null | [(165.1, None, None), (164.8, None, None), (157.5, None, None), (157.4, None, None), (145.8, None, None), (144.8, None, None), (140.7, None, None), (136.7, None, None), (135.2, None, None), (129.6, None, None), (129.4, None, None), (129.3, None, None), (129.2, None, None), (128.6, None, None), (127.9, None, None), (127... | 30 | 24 | 24 |
10.1021_acs.orglett.8b02134 | C1(S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)C(=O)c2ccccc21 | 20 | 20 | [0.09803671 0.09682618 0.23252652 0.17773439] | [0.08726648 0.23671876 0.80859575 0.25234376] | 1H NMR | 400MHz | CDCl3 | 8.11 (d, J = 3.6 Hz, 1H), 7.68 (d, J = 7.2 Hz, 1H), 7.62-7.56 (m, 2H), 7.42 (d, J = 8.0 Hz, 2H), 7.27 (d, J =8.0 Hz, 2H), 5.25 (s, 1H), 3.23 (s, 3H), 2.44 (s, 3H) | null | [('d', ['3.6Hz'], '1H', 8.11, 8.11), ('d', ['7.2Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.62, 7.56), ('d', ['8.0Hz'], '2H', 7.42, 7.42), ('d', ['8.0Hz'], '2H', 7.27, 7.27), ('s', [], '1H', 5.25, 5.25), ('s', [], '3H', 3.23, 3.23), ('s', [], '3H', 2.44, 2.44)] | 15 | 9 | 15 |
10.1021_acs.orglett.8b02134 | C1(S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)C(=O)c2ccccc21 | 20 | 20 | [0.09803671 0.09682618 0.23252652 0.17773439] | [0.08726648 0.23671876 0.80859575 0.25234376] | 13C NMR | 100MHz | CDCl3 | 164.1, 163.7, 146.5, 133.5, 131.9, 130.5, 130.4, 129.9, 129.5, 129.1, 127.2, 127.1, 72.4, 27.6, 21.9 | null | [(164.1, None, None), (163.7, None, None), (146.5, None, None), (133.5, None, None), (131.9, None, None), (130.5, None, None), (130.4, None, None), (129.9, None, None), (129.5, None, None), (129.1, None, None), (127.2, None, None), (127.1, None, None), (72.4, None, None), (27.6, None, None), (21.9, None, None)] | 17 | 15 | 15 |
10.1039_d3sc02992a | CN1C(=O)CCc2ccccc21 | 8 | 8 | [0.1208199 0.38847659 0.23238844 0.44453126] | [0.12703349 0.38925783 0.88150191 0.47343753] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.21 (m, 1H), 7.16-7.13 (m, 1H), 7.03-6.94 (m, 2H), 3.34 (s, 3H), 2.93-2.83 (m, 2H), 2.68-2.55 (m, 2H) | null | [('m', [], '1H', 7.27, 7.21), ('m', [], '1H', 7.16, 7.13), ('m', [], '2H', 7.03, 6.94), ('s', [], '3H', 3.34, 3.34), ('m', [], '2H', 2.93, 2.83), ('m', [], '2H', 2.68, 2.55)] | 11 | 7 | 11 |
10.1039_d3sc02992a | CN1C(=O)CCc2ccccc21 | 8 | 8 | [0.1208199 0.38847659 0.23238844 0.44453126] | [0.12703349 0.38925783 0.88150191 0.47343753] | 13C NMR | 101 MHz | CDCl3 | 170.6, 140.8, 127.8, 127.6, 126.4, 122.9, 114.8, 31.9, 29.7, 25.5 | null | [(170.6, None, None), (140.8, None, None), (127.8, None, None), (127.6, None, None), (126.4, None, None), (122.9, None, None), (114.8, None, None), (31.9, None, None), (29.7, None, None), (25.5, None, None)] | 10 | 10 | 10 |
10.1039_d3sc02992a | COc1ccc2c(c1)CCC(=O)N2C | 8 | 8 | [0.1228911 0.6328125 0.28251142 0.69375001] | [0.29825254 0.62656256 0.88150191 0.71093757] | 1H NMR | 400 MHz | CDCl3 | 6.90 (d, J = 8.7 Hz, 1H), 6.78 (dd, J = 8.7, 2.9 Hz, 1H), 6.73 (d, J = 2.9 Hz, 1H), 3.79 (s, 3H), 3.33 (s, 3H), 2.91-2.84 (m, 2H), 2.66-2.59 (m, 2H) | null | [('d', ['8.7Hz'], '1H', 6.9, 6.9), ('dd', ['8.7Hz', '2.9Hz'], '1H', 6.78, 6.78), ('d', ['2.9Hz'], '1H', 6.73, 6.73), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.33, 3.33), ('m', [], '2H', 2.91, 2.84), ('m', [], '2H', 2.66, 2.59)] | 13 | 7 | 13 |
10.1039_d3sc02992a | COc1ccc2c(c1)CCC(=O)N2C | 8 | 8 | [0.1228911 0.6328125 0.28251142 0.69375001] | [0.29825254 0.62656256 0.88150191 0.71093757] | 13C NMR | 101 MHz | CDCl3 | 170.2, 155.4, 134.4, 127.9, 115.7, 114.0, 112.0, 55.7, 31.9, 29.8, 25.8 | null | [(170.2, None, None), (155.4, None, None), (134.4, None, None), (127.9, None, None), (115.7, None, None), (114.0, None, None), (112.0, None, None), (55.7, None, None), (31.9, None, None), (29.8, None, None), (25.8, None, None)] | 11 | 11 | 11 |
10.1039_d3sc02992a | Cc1ccc2c(c1)CCC(=O)N2C | 9 | 9 | [0.12730965 0.12285157 0.27671208 0.18359377] | [0.29604326 0.11835938 0.88039733 0.20253908] | 1H NMR | 400 MHz | CDCl3 | 7.05 (d, J = 8.2 Hz, 1H), 6.98 (s, 1H), 6.86 (d, J = 8.2 Hz, 1H), 3.33 (s, 3H), 2.90-2.80 (m, 2H), 2.69-2.59 (m, 2H), 2.30 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 7.05, 7.05), ('s', [], '1H', 6.98, 6.98), ('d', ['8.2Hz'], '1H', 6.86, 6.86), ('s', [], '3H', 3.33, 3.33), ('m', [], '2H', 2.9, 2.8), ('m', [], '2H', 2.69, 2.59), ('s', [], '3H', 2.3, 2.3)] | 13 | 7 | 13 |
10.1039_d3sc02992a | Cc1ccc2c(c1)CCC(=O)N2C | 9 | 9 | [0.12730965 0.12285157 0.27671208 0.18359377] | [0.29604326 0.11835938 0.88039733 0.20253908] | 13C NMR | 101 MHz | CDCl3 | 170.4, 138.3, 132.3, 128.5, 127.8, 126.1, 114.6, 31.8, 29.5, 25.4, 20.6 | null | [(170.4, None, None), (138.3, None, None), (132.3, None, None), (128.5, None, None), (127.8, None, None), (126.1, None, None), (114.6, None, None), (31.8, None, None), (29.5, None, None), (25.4, None, None), (20.6, None, None)] | 11 | 11 | 11 |
10.1039_d3sc02992a | CN1C(=O)CCc2cc(F)ccc21 | 9 | 9 | [0.1201295 0.65859376 0.25765704 0.71953128] | [0.11709173 0.75937506 0.87597871 0.79687507] | 1H NMR | 400 MHz | CDCl3 | 6.96-6.85 (m, 3H), 3.34 (s, 3H), 2.84 (m, 2H), 2.68-2.56 (m, 2H) | null | [('m', [], '3H', 6.96, 6.85), ('s', [], '3H', 3.34, 3.34), ('m', [], '2H', 2.84, 2.84), ('m', [], '2H', 2.68, 2.56)] | 10 | 6 | 10 |
10.1039_d3sc02992a | CN1C(=O)CCc2cc(F)ccc21 | 9 | 9 | [0.1201295 0.65859376 0.25765704 0.71953128] | [0.11709173 0.75937506 0.87597871 0.79687507] | 13C NMR | 101 MHz | CDCl3 | 170.1, 158.6 (d, J = 242.9 Hz), 128.4 (d, J = 7.6 Hz), 115.9 (d, J = 8.1 Hz), 114.9 (d, J = 22.9 Hz), 113.8, 113.6, 31.6, 29.9, 25.6 | null | [(170.1, None, None), (158.6, 'd', 242.9), (128.4, 'd', 7.6), (115.9, 'd', 8.1), (114.9, 'd', 22.9), (113.8, None, None), (113.6, None, None), (31.6, None, None), (29.9, None, None), (25.6, None, None)] | 10 | 10 | 10 |
10.1039_d3sc02992a | CN1C(=O)CCc2cc(Cl)ccc21 | 10 | 10 | [0.12206261 0.11933594 0.266218 0.18027344] | [0.28057831 0.11816407 0.88039733 0.20273438] | 1H NMR | 400 MHz | CDCl3 | 7.21 (dd, J = 8.6, 2.4 Hz, 1H), 7.15 (s, 1H), 6.89 (d, J = 8.6 Hz, 1H), 3.33 (s, 3H), 2.91-2.83 (m, 2H), 2.70-2.58 (m, 2H) | null | [('dd', ['8.6Hz', '2.4Hz'], '1H', 7.21, 7.21), ('s', [], '1H', 7.15, 7.15), ('d', ['8.6Hz'], '1H', 6.89, 6.89), ('s', [], '3H', 3.33, 3.33), ('m', [], '2H', 2.91, 2.83), ('m', [], '2H', 2.7, 2.58)] | 10 | 6 | 10 |
10.1039_d3sc02992a | CN1C(=O)CCc2cc(Cl)ccc21 | 10 | 10 | [0.12206261 0.11933594 0.266218 0.18027344] | [0.28057831 0.11816407 0.88039733 0.20273438] | 13C NMR | 101 MHz | CDCl3 | 170.2, 139.4, 128.1, 128.0, 127.8, 127.4, 115.9, 31.5, 29.8, 25.3 | null | [(170.2, None, None), (139.4, None, None), (128.1, None, None), (128.0, None, None), (127.8, None, None), (127.4, None, None), (115.9, None, None), (31.5, None, None), (29.8, None, None), (25.3, None, None)] | 10 | 10 | 10 |
10.1039_d3sc02992a | CN1C(=O)CCc2ccc(Cl)cc21 | 10 | 10 | [0.12068181 0.63593754 0.26594183 0.69218753] | [0.11819637 0.73554692 0.88039733 0.77304693] | 1H NMR | 400 MHz | CDCl3 | 7.08 (d, J = 7.8 Hz, 1H), 7.01-6.93 (m, 2H), 3.33 (s, 3H), 2.93-2.83 (m, 2H), 2.69-2.61 (m, 2H) | null | [('d', ['7.8Hz'], '1H', 7.08, 7.08), ('m', [], '2H', 7.01, 6.93), ('s', [], '3H', 3.33, 3.33), ('m', [], '2H', 2.93, 2.83), ('m', [], '2H', 2.69, 2.61)] | 10 | 6 | 10 |
10.1039_d3sc02992a | CN1C(=O)CCc2ccc(Cl)cc21 | 10 | 10 | [0.12068181 0.63593754 0.26594183 0.69218753] | [0.11819637 0.73554692 0.88039733 0.77304693] | 13C NMR | 101 MHz | CDCl3 | 170.3, 141.9, 133.2, 128.8, 124.6, 122.6, 115.2, 31.6, 29.7, 25.0 | null | [(170.3, None, None), (141.9, None, None), (133.2, None, None), (128.8, None, None), (124.6, None, None), (122.6, None, None), (115.2, None, None), (31.6, None, None), (29.7, None, None), (25.0, None, None)] | 10 | 10 | 10 |
10.1039_d3sc02992a | COc1ccc2c(c1)N(C)C(=O)CC2 | 11 | 11 | [0.1228911 0.12187501 0.28361607 0.17734375] | [0.17453296 0.11835938 0.88150191 0.20273438] | 1H NMR | 400 MHz | CDCl3 | 7.06 (d, J = 8.3 Hz, 1H), 6.64-6.41 (m, 2H), 3.81 (s, 3H), 3.33 (s, 3H), 2.89-2.79 (m, 2H), 2.71-2.56 (m, 2H) | null | [('d', ['8.3Hz'], '1H', 7.06, 7.06), ('m', [], '2H', 6.64, 6.41), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.33, 3.33), ('m', [], '2H', 2.89, 2.79), ('m', [], '2H', 2.71, 2.56)] | 13 | 7 | 13 |
10.1039_d3sc02992a | COc1ccc2c(c1)N(C)C(=O)CC2 | 11 | 11 | [0.1228911 0.12187501 0.28361607 0.17734375] | [0.17453296 0.11835938 0.88150191 0.20273438] | 13C NMR | 101 MHz | CDCl3 | 170.8, 159.3, 141.8, 128.3, 118.6, 106.6, 102.6, 55.6, 32.2, 29.7, 24.7 | null | [(170.8, None, None), (159.3, None, None), (141.8, None, None), (128.3, None, None), (118.6, None, None), (106.6, None, None), (102.6, None, None), (55.6, None, None), (32.2, None, None), (29.7, None, None), (24.7, None, None)] | 11 | 11 | 11 |
10.1039_d3sc02992a | CCN1c2c(ccc(C)c2)CCC1=O | 11 | 11 | [0.12068181 0.3759766 0.27118888 0.43203126] | [0.11653942 0.47421877 0.88094957 0.51171879] | 1H NMR | 400 MHz | CDCl3 | 7.04 (d, J = 7.4 Hz, 1H), 6.85-6.77 (m, 2H), 3.97 (q, J = 7.1 Hz, 2H), 2.86-2.80 (m, 2H), 2.64-2.57 (m, 2H), 2.36 (s, 3H), 1.26 (t, J = 7.1 Hz, 3H) | null | [('d', ['7.4Hz'], '1H', 7.04, 7.04), ('m', [], '2H', 6.85, 6.77), ('q', ['7.1Hz'], '2H', 3.97, 3.97), ('m', [], '2H', 2.86, 2.8), ('m', [], '2H', 2.64, 2.57), ('s', [], '3H', 2.36, 2.36), ('t', ['7.1Hz'], '3H', 1.26, 1.26)] | 15 | 8 | 15 |
10.1039_d3sc02992a | CCN1c2c(ccc(C)c2)CCC1=O | 11 | 11 | [0.12068181 0.3759766 0.27118888 0.43203126] | [0.11653942 0.47421877 0.88094957 0.51171879] | 13C NMR | 101 MHz | CDCl3 | 170.2, 139.6, 137.3, 127.9, 123.6, 123.3, 115.5, 37.5, 32.2, 25.3, 21.7, 13.0 | null | [(170.2, None, None), (139.6, None, None), (137.3, None, None), (127.9, None, None), (123.6, None, None), (123.3, None, None), (115.5, None, None), (37.5, None, None), (32.2, None, None), (25.3, None, None), (21.7, None, None), (13.0, None, None)] | 12 | 12 | 12 |
10.1039_d3sc02992a | CN1C(=O)CCc2cccc(F)c21 | 12 | 12 | [0.12040566 0.12675782 0.23280267 0.18476563] | [0.24826762 0.11835938 0.88039733 0.20253908] | 1H NMR | 400 MHz | CDCl3 | 7.09-6.87 (m, 3H), 3.44 (d, J = 6.4 Hz, 3H), 2.91-2.86 (m, 2H), 2.63-2.58 (m, 2H) | null | [('m', [], '3H', 7.09, 6.87), ('d', ['6.4Hz'], '3H', 3.44, 3.44), ('m', [], '2H', 2.91, 2.86), ('m', [], '2H', 2.63, 2.58)] | 10 | 6 | 10 |
10.1039_d3sc02992a | CN1C(=O)CCc2cccc(F)c21 | 12 | 12 | [0.12040566 0.12675782 0.23280267 0.18476563] | [0.24826762 0.11835938 0.88039733 0.20253908] | 13C NMR | 101 MHz | CDCl3 | 171.3, 152.2 (d, J = 247.1 Hz), 131.3 (d, J = 2.0 Hz), 127.7 (d, J = 27.5 Hz), 124.3 (d, J = 8.4 Hz), 123.1 (d, J = 3.1 Hz), 115.9 (d, J = 22.0 Hz), 33.5 (d, J = 11.3 Hz), 32.2, 26.1 (d, J = 2.5 Hz) | null | [(171.3, None, None), (152.2, 'd', 247.1), (131.3, 'd', 2.0), (127.7, 'd', 27.5), (124.3, 'd', 8.4), (123.1, 'd', 3.1), (115.9, 'd', 22.0), (33.5, 'd', 11.3), (32.2, None, None), (26.1, 'd', 2.5)] | 10 | 10 | 10 |
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