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_ajoc.202200484 | CCOP(OCC)(NCCCCOC(C(=O)OC)c1ccccc1)=O | 20 | 20 | [0.15188787 0.36250001 0.37999581 0.41406254] | [0.1474693 0.42812501 0.84891508 0.59062503] | 1H NMR | 500 MHz | CDCl3 | 7.44-7.43 (m, 2H), 7.38-7.31 (m, 3H), 4.85 (s, 1H), 4.06-4.01 (m, 4H), 3.71 (s, 3H), 3.57-3.53 (m, 1H), 3.47-3.43 (m, 1H), 2.96-2.91 (m, 2H), 2.76 (brs, 1H), 1.73-1.66 (m, 2H), 1.63-1.58 (m, 2H), 1.31 (t, J = 7.0 Hz, 6H) | null | [('m', [], '2H', 7.44, 7.43), ('m', [], '3H', 7.38, 7.31), ('s', [], '1H', 4.85, 4.85), ('m', [], '4H', 4.06, 4.01), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.57, 3.53), ('m', [], '1H', 3.47, 3.43), ('m', [], '2H', 2.96, 2.91), ('brs', [], '1H', 2.76, 2.76), ('m', [], '2H', 1.73, 1.66), ('m', [], '2H', 1.63, 1.58)... | 28 | 12 | 28 |
10.1002_ajoc.202200484 | CCOP(OCC)(NCCCCOC(C(=O)OC)c1ccccc1)=O | 20 | 20 | [0.15188787 0.36250001 0.37999581 0.41406254] | [0.1474693 0.42812501 0.84891508 0.59062503] | 13C NMR | 125 MHz | CDCl3 | 171.3, 136.5, 128.7, 128.6, 127.1, 81.1, 69.4, 62.16 (d, J = 5.3 Hz), 52.2, 41.1, 28.51 (d, J = 6.0 Hz), 26.7, 16.21 (d, J = 7.0 Hz) | null | [(171.3, None, None), (136.5, None, None), (128.7, None, None), (128.6, None, None), (127.1, None, None), (81.1, None, None), (69.4, None, None), (62.16, 'd', 5.3), (52.2, None, None), (41.1, None, None), (28.51, 'd', 6.0), (26.7, None, None), (16.21, 'd', 7.0)] | 17 | 13 | 13 |
10.1039_d3ob00786c | CC1(C)OC(=O)C2=C1C1(COc3ccccc3N1)c1ccccc12 | 2 | 2 | [0.43191387 0.09804688 0.54403474 0.15683594] | [0.11764406 0.18779298 0.87929265 0.30664062] | 1H NMR | 500 MHz | CDCl3 | 7.45-7.48 (m, 2H),7.38-7.40 (m, 2H), 6.97 (dd, J = 7.9, 1.4 Hz, 1H), 6.85 (dd, J = 7.6, 1.5 Hz, 1H), 6.79 (dd, J = 7.7, 1.6 Hz, 1H), 6.65 (dd, J = 7.7, 1.5 Hz, 1H), 4.55 (d, J = 9.2 Hz, 1H), 4.07 (d, J = 9.6 Hz, 1H), 3.97 (s, 1H), 1.76 (s, 3H), 1.73 (s, 3H) | null | [('m', [], '2H', 7.48, 7.45), ('m', [], '2H', 7.4, 7.38), ('dd', ['7.9Hz', '1.4Hz'], '1H', 6.97, 6.97), ('dd', ['7.6Hz', '1.5Hz'], '1H', 6.85, 6.85), ('dd', ['7.7Hz', '1.6Hz'], '1H', 6.79, 6.79), ('dd', ['7.7Hz', '1.5Hz'], '1H', 6.65, 6.65), ('d', ['9.2Hz'], '1H', 4.55, 4.55), ('d', ['9.6Hz'], '1H', 4.07, 4.07), ('s', ... | 17 | 11 | 17 |
10.1039_d3ob00786c | CC1(C)OC(=O)C2=C1C1(COc3ccccc3N1)c1ccccc12 | 2 | 2 | [0.43191387 0.09804688 0.54403474 0.15683594] | [0.11764406 0.18779298 0.87929265 0.30664062] | 13C NMR | 125 MHz | CDCl3 | 178.3, 165.6, 155.0, 143.2, 135.7, 132.1, 131.5, 130.6, 129.1, 125.3, 122.2, 122.1, 119.6, 116.8, 116.3, 82.8, 68.9, 60.8, 25.8, 25.7 | null | [(178.3, None, None), (165.6, None, None), (155.0, None, None), (143.2, None, None), (135.7, None, None), (132.1, None, None), (131.5, None, None), (130.6, None, None), (129.1, None, None), (125.3, None, None), (122.2, None, None), (122.1, None, None), (119.6, None, None), (116.8, None, None), (116.3, None, None), (82.... | 20 | 19 | 20 |
10.1039_d3ob00786c | Cc1ccc2c(c1)C1=C(C(C)(C)OC1=O)C21COc2ccccc2N1 | 2 | 2 | [0.42859994 0.3746094 0.56667981 0.43867188] | [0.11819637 0.46328126 0.87929265 0.56640629] | 1H NMR | 400 MHz | CDCl3 | 7.34 (d, J = 8.3 Hz, 1H), 7.17 (d, J = 7.4 Hz, 2H), 7.00-6.92 (m, 1H), 6.84 (dd, J = 7.5, 1.3 Hz, 1H), 6.78 (dd, J = 7.6, 1.4 Hz, 1H), 6.64 (dd, J = 7.7, 1.4 Hz, 1H), 4.53 (d, J = 9.1 Hz, 1H), 4.04 (d, J = 9.5 Hz, 1H), 3.93 (s, 1H), 2.42 (s, 3H), 1.75 (s, 3H), 1.72 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 7.34, 7.34), ('d', ['7.4Hz'], '2H', 7.17, 7.17), ('m', [], '1H', 7.0, 6.92), ('dd', ['7.5Hz', '1.3Hz'], '1H', 6.84, 6.84), ('dd', ['7.6Hz', '1.4Hz'], '1H', 6.78, 6.78), ('dd', ['7.7Hz', '1.4Hz'], '1H', 6.64, 6.64), ('d', ['9.1Hz'], '1H', 4.53, 4.53), ('d', ['9.5Hz'], '1H', 4.04, 4.04), ('s', [],... | 19 | 11 | 19 |
10.1039_d3ob00786c | Cc1ccc2c(c1)C1=C(C(C)(C)OC1=O)C21COc2ccccc2N1 | 2 | 2 | [0.42859994 0.3746094 0.56667981 0.43867188] | [0.11819637 0.46328126 0.87929265 0.56640629] | 13C NMR | 100 MHz | CDCl3 | 178.3, 165.7, 152.1, 143.2, 139.2, 136.0, 132.2, 131.7, 131.1, 125.0, 122.8, 122.1, 119.6, 116.8, 116.2,82.7,69.1,60.5,25.8,25.8,21.4 | null | [(178.3, None, None), (165.7, None, None), (152.1, None, None), (143.2, None, None), (139.2, None, None), (136.0, None, None), (132.2, None, None), (131.7, None, None), (131.1, None, None), (125.0, None, None), (122.8, None, None), (122.1, None, None), (119.6, None, None), (116.8, None, None), (116.2, None, None), (82.... | 21 | 20 | 21 |
10.1039_d3ob00786c | O(C)c1ccc2c(c1)C1=C(C(C)(C)OC1=O)C21COc2ccccc2N1 | 2 | 2 | [0.42694299 0.66875003 0.57551694 0.72968754] | [0.11930102 0.75234376 0.87818797 0.85546882] | 1H NMR | 500 MHz | CDCl3 | 7.36 (d, J = 8.3 Hz, 1H), 6.96 (d, J = 7.8 Hz, 1H), 6.91-6.82 (m, 3H), 6.78 (d, J = 7.4 Hz, 1H), 6.64 (d, J = 7.5 Hz, 1H), 4.51 (d, J = 9.1 Hz, 1H), 4.06 (d, J = 9.2 Hz, 1H), 3.92 (s, 1H), 3.84 (s, 3H), 1.75 (s, 3H), 1.72 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 7.36, 7.36), ('d', ['7.8Hz'], '1H', 6.96, 6.96), ('m', [], '3H', 6.91, 6.82), ('d', ['7.4Hz'], '1H', 6.78, 6.78), ('d', ['7.5Hz'], '1H', 6.64, 6.64), ('d', ['9.1Hz'], '1H', 4.51, 4.51), ('d', ['9.2Hz'], '1H', 4.06, 4.06), ('s', [], '1H', 3.92, 3.92), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', ... | 19 | 11 | 19 |
10.1039_d3ob00786c | O(C)c1ccc2c(c1)C1=C(C(C)(C)OC1=O)C21COc2ccccc2N1 | 2 | 2 | [0.42694299 0.66875003 0.57551694 0.72968754] | [0.11930102 0.75234376 0.87818797 0.85546882] | 13C NMR | 125 MHz | CDCl3 | 177.7, 165.5, 160.5, 146.7, 143.2, 137.1, 133.4, 131.7, 125.9, 122.1, 119.6, 116.8, 116.3, 114.5, 108.9, 82.7, 69.3, 60.3, 55.8, 25.8, 25.7 | null | [(177.7, None, None), (165.5, None, None), (160.5, None, None), (146.7, None, None), (143.2, None, None), (137.1, None, None), (133.4, None, None), (131.7, None, None), (125.9, None, None), (122.1, None, None), (119.6, None, None), (116.8, None, None), (116.3, None, None), (114.5, None, None), (108.9, None, None), (82.... | 21 | 20 | 21 |
10.1039_d3ob00786c | c1([N+](=O)[O-])ccc2c(c1)C1=C(C(C)(C)OC1=O)C21COc2ccccc2N1 | 3 | 3 | [0.42473371 0.09101563 0.56833678 0.1560547 ] | [0.1187487 0.18476563 0.88039733 0.30234377] | 1H NMR | 400 MHz | CDCl3 | 8.42 (d, J = 2.0 Hz, 1H), 8.21 (dd, J = 8.3, 2.1 Hz, 1H), 7.54 (d, J = 8.3 Hz, 1H), 7.03-6.88 (m, 2H), 6.87-6.82 (m, 1H), 6.69 (dd, J = 7.7, 1.3 Hz, 1H), 4.48 (d, J =8.5 Hz, 1H), 4.25 (dd, J = 8.7, 1.6 Hz, 1H), 4.07 (s, 1H), 1.69 (s, 3H), 1.38 (s, 3H) | null | [('d', ['2.0Hz'], '1H', 8.42, 8.42), ('dd', ['8.3Hz', '2.1Hz'], '1H', 8.21, 8.21), ('d', ['8.3Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 7.03, 6.88), ('m', [], '1H', 6.87, 6.82), ('dd', ['7.7Hz', '1.3Hz'], '1H', 6.69, 6.69), ('d', ['8.5Hz'], '1H', 4.48, 4.48), ('dd', ['8.7Hz', '1.6Hz'], '1H', 4.25, 4.25), ('s', [], '1H',... | 16 | 10 | 16 |
10.1039_d3ob00786c | c1([N+](=O)[O-])ccc2c(c1)C1=C(C(C)(C)OC1=O)C21COc2ccccc2N1 | 3 | 3 | [0.42473371 0.09101563 0.56833678 0.1560547 ] | [0.1187487 0.18476563 0.88039733 0.30234377] | 13C NMR | 100 MHz | CDCl3 | 183.6, 165.0,154.7,149.2,142.1,134.4,134.3,130.8,125.0,123.4,123.0,120.6,117.2,116.5, 115.8,87.2,69.2,63.8,25.3,24.8 | null | [(183.6, None, None), (165.0, None, None), (154.7, None, None), (149.2, None, None), (142.1, None, None), (134.4, None, None), (134.3, None, None), (130.8, None, None), (125.0, None, None), (123.4, None, None), (123.0, None, None), (120.6, None, None), (117.2, None, None), (116.5, None, None), (115.8, None, None), (87.... | 20 | 19 | 20 |
10.1039_d3ob00786c | CC1(C)OC(=O)C2=C1C1(COc3ccccc3N1)c1ccc(F)cc12 | 3 | 3 | [0.42915225 0.37988285 0.56226124 0.43906252] | [0.1187487 0.46953128 0.87929265 0.60859379] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.39 (m, 1H), 7.05 (dd, J = 8.7, 5.5 Hz, 2H), 6.97 (dd, J = 7.8, 1.4 Hz, 1H), 6.86 (dd, J = 7.5, 1.6 Hz, 1H), 6.80 (dd, J = 7.6, 1.7 Hz, 1H), 6.66 (dd, J = 7.7, 1.6 Hz, 1H), 4.54 (d, J = 9.1 Hz, 1H), 4.03 (dd, J = 7.8, 1.1 Hz, 1H), 3.94 (s, 1H), 1.75 (s, 3H), 1.72 (s, 3H) | null | [('m', [], '1H', 7.45, 7.39), ('dd', ['8.7Hz', '5.5Hz'], '2H', 7.05, 7.05), ('dd', ['7.8Hz', '1.4Hz'], '1H', 6.97, 6.97), ('dd', ['7.5Hz', '1.6Hz'], '1H', 6.86, 6.86), ('dd', ['7.6Hz', '1.7Hz'], '1H', 6.8, 6.8), ('dd', ['7.7Hz', '1.6Hz'], '1H', 6.66, 6.66), ('d', ['9.1Hz'], '1H', 4.54, 4.54), ('dd', ['7.8Hz', '1.1Hz'],... | 16 | 10 | 16 |
10.1039_d3ob00786c | CC1(C)OC(=O)C2=C1C1(COc3ccccc3N1)c1ccc(F)cc12 | 3 | 3 | [0.42915225 0.37988285 0.56226124 0.43906252] | [0.1187487 0.46953128 0.87929265 0.60859379] | 19F NMR | 376 MHz | CDCl3 | -111.61 (d, J = 32.6 Hz),13 | null | [(-111.61, 'd', 32.6), (13.0, None, None)] | 1 | 1 | 2 |
10.1039_d3ob00786c | CC1(C)OC(=O)C2=C1C1(COc3ccccc3N1)c1ccc(Br)cc12 | 3 | 3 | [0.42749531 0.67226564 0.56557518 0.7371094 ] | [0.1187487 0.76328131 0.87929265 0.88515626] | 1H NMR | 500 MHz | CDCl3 | 7.80 (s, 1H), 7.46 (dd, J = 8.0, 1.7 Hz, 1H), 7.25 (d, J = 8.0 Hz, 1H), 6.94 (d, J = 7.9 Hz, 1H), 6.88 (td, J = 7.6, 1.2 Hz, 1H), 6.81 (td, J = 7.8, 1.3 Hz, 1H), 6.65 (dd, J = 7.8, 1.1 Hz, 1H), 4.44 (d, J = 6.8 Hz, 1H), 4.17 (dd, J = 8.0, 1.8 Hz, 1H), 3.98 (s, 1H), 1.66 (s, 3H), 1.31 (s, 3H) | null | [('s', [], '1H', 7.8, 7.8), ('dd', ['8.0Hz', '1.7Hz'], '1H', 7.46, 7.46), ('d', ['8.0Hz'], '1H', 7.25, 7.25), ('d', ['7.9Hz'], '1H', 6.94, 6.94), ('td', ['7.6Hz', '1.2Hz'], '1H', 6.88, 6.88), ('td', ['7.8Hz', '1.3Hz'], '1H', 6.81, 6.81), ('dd', ['7.8Hz', '1.1Hz'], '1H', 6.65, 6.65), ('d', ['6.8Hz'], '1H', 4.44, 4.44), ... | 16 | 10 | 16 |
10.1039_d3ob00786c | CC1(C)OC(=O)C2=C1C1(COc3ccccc3N1)c1ccc(Br)cc12 | 3 | 3 | [0.42749531 0.67226564 0.56557518 0.7371094 ] | [0.1187487 0.76328131 0.87929265 0.88515626] | 13C NMR | 125 MHz | CDCl3 | 183.1, 165.6, 142.0, 134.7, 134.6, 131.4, 130.7, 125.6, 124.9, 123.9, 122.8, 120.1, 117.0,115.5, 87.2, 69.5, 63.5, 25.3,24.8 | null | [(183.1, None, None), (165.6, None, None), (142.0, None, None), (134.7, None, None), (134.6, None, None), (131.4, None, None), (130.7, None, None), (125.6, None, None), (124.9, None, None), (123.9, None, None), (122.8, None, None), (120.1, None, None), (117.0, None, None), (115.5, None, None), (87.2, None, None), (69.5... | 20 | 19 | 19 |
10.1039_d3ob00786c | c1(-c2ccccc2)ccc2c(c1)C1=C(C(C)(C)OC1=O)C21COc2ccccc2N1 | 4 | 4 | [0.42749531 0.14980469 0.56557518 0.20917969] | [0.11764406 0.23945313 0.87929265 0.36054688] | 1H NMR | 500 MHz | CDCl3 | 7.51-7.44 (m, 5H), 7.40 (t, J = 7.5 Hz, 2H), 7.33 (t, J = 7.3 Hz, 1H), 6.91 (dd, J = 7.9, 1.2 Hz, 1H), 6.78 (tt, J = 9.2, 4.6 Hz, 1H), 6.73 (td, J = 7.8, 1.2 Hz, 1H), 6.59 (dd, J = 7.7, 1.1 Hz, 1H), 4.52 (d, J = 9.5 Hz, 1H), 4.02 (d, J = 10.0 Hz, 1H), 1.72 (s, 3H), 1.69 (s, 3H) | null | [('m', [], '5H', 7.51, 7.44), ('t', ['7.5Hz'], '2H', 7.4, 7.4), ('t', ['7.3Hz'], '1H', 7.33, 7.33), ('dd', ['7.9Hz', '1.2Hz'], '1H', 6.91, 6.91), ('tt', ['9.2Hz', '4.6Hz'], '1H', 6.78, 6.78), ('td', ['7.8Hz', '1.2Hz'], '1H', 6.73, 6.73), ('dd', ['7.7Hz', '1.1Hz'], '1H', 6.59, 6.59), ('d', ['9.5Hz'], '1H', 4.52, 4.52), ... | 21 | 13 | 20 |
10.1039_d3ob00786c | c1(-c2ccccc2)ccc2c(c1)C1=C(C(C)(C)OC1=O)C21COc2ccccc2N1 | 4 | 4 | [0.42749531 0.14980469 0.56557518 0.20917969] | [0.11764406 0.23945313 0.87929265 0.36054688] | 13C NMR | 125 MHz | CDCl3 | 178.1, 165.6, 153.8, 143.2, 142.8, 140.1, 136.3, 132.8, 131.5, 129.5, 129.0, 128.0, 127.3, 125.5, 122.3, 120.8, 119.7, 116.9, 116.3, 82.8, 68.9, 60.7, 25.9, 25.8 | null | [(178.1, None, None), (165.6, None, None), (153.8, None, None), (143.2, None, None), (142.8, None, None), (140.1, None, None), (136.3, None, None), (132.8, None, None), (131.5, None, None), (129.5, None, None), (129.0, None, None), (128.0, None, None), (127.3, None, None), (125.5, None, None), (122.3, None, None), (120... | 26 | 23 | 24 |
10.1039_d3ob00786c | CC1(C)OC(=O)C2=C1C1(COc3ccccc3N1)c1ccc3ccccc3c12 | 4 | 4 | [0.42473371 0.43671876 0.56447055 0.49296878] | [0.1187487 0.52265629 0.87874031 0.64453125] | 1H NMR | 400 MHz | CDCl3 | 8.10 (d, J = 8.8 Hz, 1H), 7.91 (d, J = 7.5 Hz, 1H), 7.84 (d, J = 9.0 Hz, 2H), 7.56 (dd, J = 7.0, 1.5 Hz, 2H), 7.04-6.96 (m, 1H), 6.90 (d, J = 6.5 Hz, 1H), 6.88-6.79 (m, 1H), 6.68 (d, J = 7.6 Hz, 1H), 4.57 (d, J =8.8 Hz, 1H), 4.27 (d, J = 8.6 Hz, 1H), 1.73 (d, J = 7.7 Hz, 3H), 1.36 (d, J = 7.6 Hz, 3H) | null | [('d', ['8.8Hz'], '1H', 8.1, 8.1), ('d', ['7.5Hz'], '1H', 7.91, 7.91), ('d', ['9.0Hz'], '2H', 7.84, 7.84), ('dd', ['7.0Hz', '1.5Hz'], '2H', 7.56, 7.56), ('m', [], '1H', 7.04, 6.96), ('d', ['6.5Hz'], '1H', 6.9, 6.9), ('m', [], '1H', 6.88, 6.79), ('d', ['7.6Hz'], '1H', 6.68, 6.68), ('d', ['8.8Hz'], '1H', 4.57, 4.57), ('d... | 19 | 13 | 18 |
10.1039_d3ob00786c | CC1(C)OC(=O)C2=C1C1(COc3ccccc3N1)c1ccc3ccccc3c12 | 4 | 4 | [0.42473371 0.43671876 0.56447055 0.49296878] | [0.1187487 0.52265629 0.87874031 0.64453125] | 13C NMR | 100 MHz | CDCl3 | 182.1, 166.2, 145.5, 142.2, 135.2, 134.1, 132.5, 131.8, 130.2, 128.6, 128.5, 127.1, 126.8, 124.1, 122.7, 120.6, 119.8, 117.0, 115.3, 87.1, 70.4, 63.1, 25.3, 25.0 | null | [(182.1, None, None), (166.2, None, None), (145.5, None, None), (142.2, None, None), (135.2, None, None), (134.1, None, None), (132.5, None, None), (131.8, None, None), (130.2, None, None), (128.6, None, None), (128.5, None, None), (127.1, None, None), (126.8, None, None), (124.1, None, None), (122.7, None, None), (120... | 24 | 23 | 24 |
10.1039_d3ob00786c | Cc1ccc2c(c1)OCC1(N2)C2=C(C(=O)OC2(C)C)c2ccccc21 | 4 | 4 | [0.42694299 0.72031256 0.5694414 0.77812503] | [0.1187487 0.80781254 0.87929265 0.89218756] | 1H NMR | 500 MHz | CDCl3 | 7.65 (d, J = 7.4 Hz, 1H), 7.41 (dd, J = 7.4, 1.1 Hz, 1H), 7.37 (d, J = 7.2 Hz, 1H), 7.32 (dd, J = 7.5, 0.9 Hz, 1H), 6.75 (s, 1H), 6.68 (dd, J = 7.9, 1.1 Hz, 1H), 6.53 (d, J = 7.9 Hz, 1H), 4.46 (d, J = 7.2 Hz, 1H), 4.15 (dd, J = 7.2, 1.7 Hz, 1H), 3.86 (s, 1H), 2.28 (s, 3H), 1.66 (s, 3H), 1.31 (s, 3H) | null | [('d', ['7.4Hz'], '1H', 7.65, 7.65), ('dd', ['7.4Hz', '1.1Hz'], '1H', 7.41, 7.41), ('d', ['7.2Hz'], '1H', 7.37, 7.37), ('dd', ['7.5Hz', '0.9Hz'], '1H', 7.32, 7.32), ('s', [], '1H', 6.75, 6.75), ('dd', ['7.9Hz', '1.1Hz'], '1H', 6.68, 6.68), ('d', ['7.9Hz'], '1H', 6.53, 6.53), ('d', ['7.2Hz'], '1H', 4.46, 4.46), ('dd', [... | 19 | 11 | 19 |
10.1039_d3ob00786c | Cc1ccc2c(c1)OCC1(N2)C2=C(C(=O)OC2(C)C)c2ccccc21 | 4 | 4 | [0.42694299 0.72031256 0.5694414 0.77812503] | [0.1187487 0.80781254 0.87929265 0.89218756] | 13C NMR | 125 MHz | CDCl3 | 182.1, 166.2, 148.3, 142.0, 135.4, 133.0, 129.8, 129.7, 129.1, 127.8, 124.3, 123.1, 121.6, 117.4, 115.3, 87.0, 70.0, 63.7, 25.4, 25.0, 20.7 | null | [(182.1, None, None), (166.2, None, None), (148.3, None, None), (142.0, None, None), (135.4, None, None), (133.0, None, None), (129.8, None, None), (129.7, None, None), (129.1, None, None), (127.8, None, None), (124.3, None, None), (123.1, None, None), (121.6, None, None), (117.4, None, None), (115.3, None, None), (87.... | 21 | 20 | 21 |
10.1039_d3ob00786c | O(C)c1ccc2c(c1)NC1(CO2)C2=C(C(=O)OC2(C)C)c2ccccc21 | 5 | 5 | [0.42252443 0.19111329 0.5694414 0.2496094 ] | [0.11819637 0.28359376 0.87818797 0.40429691] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 7.3 Hz, 1H), 7.37 (d, J = 7.4 Hz, 3H), 6.86 (d, J = 8.8 Hz, 1H), 6.35 (dd, J = 8.8, 2.6 Hz, 1H), 6.20 (d, J = 2.6 Hz, 1H), 4.42 (d, J = 8.2 Hz, 1H), 4.13 (d, J = 8.1 Hz, 1H), 3.95 (d, J = 9.7 Hz, 1H), 3.74 (d, J = 6.1 Hz, 3H), 1.68 (s, 3H), 1.36 (s, 3H), 13 | null | [('d', ['7.3Hz'], '1H', 7.66, 7.66), ('d', ['7.4Hz'], '3H', 7.37, 7.37), ('d', ['8.8Hz'], '1H', 6.86, 6.86), ('dd', ['8.8Hz', '2.6Hz'], '1H', 6.35, 6.35), ('d', ['2.6Hz'], '1H', 6.2, 6.2), ('d', ['8.2Hz'], '1H', 4.42, 4.42), ('d', ['8.1Hz'], '1H', 4.13, 4.13), ('d', ['9.7Hz'], '1H', 3.95, 3.95), ('d', ['6.1Hz'], '3H', ... | 19 | 11 | 19 |
10.1039_d3ob00786c | C1(C)(C)OC(=O)C2=C1C1(COc3ccc(Br)cc3N1)c1ccccc12 | 5 | 5 | [0.42528602 0.48125003 0.55894735 0.54062502] | [0.1187487 0.57421879 0.87874031 0.67890629] | 1H NMR | 500 MHz | CDCl3 | 7.45 (dd, J = 8.3, 4.1 Hz, 2H), 7.42-7.38 (m, 2H), 6.87 (dd, J = 8.5, 2.2 Hz, 1H), 6.84 (d, J = 8.5 Hz, 1H), 6.77 (d, J = 2.1 Hz, 1H), 4.49 (d, J = 8.6 Hz, 1H), 4.07 (dd, J = 9.0, 1.3 Hz, 1H), 4.03 (s, 1H), 1.76 (s, 3H), 1.73 (s, 3H) | null | [('dd', ['8.3Hz', '4.1Hz'], '2H', 7.45, 7.45), ('m', [], '2H', 7.42, 7.38), ('dd', ['8.5Hz', '2.2Hz'], '1H', 6.87, 6.87), ('d', ['8.5Hz'], '1H', 6.84, 6.84), ('d', ['2.1Hz'], '1H', 6.77, 6.77), ('d', ['8.6Hz'], '1H', 4.49, 4.49), ('dd', ['9.0Hz', '1.3Hz'], '1H', 4.07, 4.07), ('s', [], '1H', 4.03, 4.03), ('s', [], '3H',... | 16 | 10 | 16 |
10.1039_d3ob00786c | C1(C)(C)OC(=O)C2=C1C1(COc3ccc(Br)cc3N1)c1ccccc12 | 5 | 5 | [0.42528602 0.48125003 0.55894735 0.54062502] | [0.1187487 0.57421879 0.87874031 0.67890629] | 13C NMR | 125 MHz | CDCl3 | 178.5, 165.6, 154.5, 142.1, 135.5, 133.2, 132.1, 130.7, 129.3, 125.2, 122.2, 121.9, 118.3, 118.2, 114.1, 83.0, 69.0, 60.4, 25.8, 25.7 | null | [(178.5, None, None), (165.6, None, None), (154.5, None, None), (142.1, None, None), (135.5, None, None), (133.2, None, None), (132.1, None, None), (130.7, None, None), (129.3, None, None), (125.2, None, None), (122.2, None, None), (121.9, None, None), (118.3, None, None), (118.2, None, None), (114.1, None, None), (83.... | 20 | 19 | 20 |
10.1039_d3ob00786c | C1(C)(C)OC(=O)C2=C1C1(COc3cc(Cl)c(Cl)cc3N1)c1ccccc12 | 5 | 5 | [0.42473371 0.75078128 0.56060432 0.80781254] | [0.11709173 0.84375007 0.87818797 0.89375004] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.38 (m, 4H), 7.06 (s, 1H), 6.71 (s, 1H), 4.46 (d, J = 8.6 Hz, 1H), 4.11 (d, J = 6.3 Hz, 1H), 4.07 (s, 1H), 1.76 (s, 3H), 1.73 (s, 3H) | null | [('m', [], '4H', 7.49, 7.38), ('s', [], '1H', 7.06, 7.06), ('s', [], '1H', 6.71, 6.71), ('d', ['8.6Hz'], '1H', 4.46, 4.46), ('d', ['6.3Hz'], '1H', 4.11, 4.11), ('s', [], '1H', 4.07, 4.07), ('s', [], '3H', 1.76, 1.76), ('s', [], '3H', 1.73, 1.73)] | 15 | 9 | 15 |
10.1039_d3ob00786c | C1(C)(C)OC(=O)C2=C1C1(COc3cc(Cl)c(Cl)cc3N1)c1ccccc12 | 5 | 5 | [0.42473371 0.75078128 0.56060432 0.80781254] | [0.11709173 0.84375007 0.87818797 0.89375004] | 13C NMR | 100 MHz | CDCl3 | 178.5, 165.4, 153.9, 142.1, 135.6, 132.1, 131.5, 130.7, 129.5, 125.2, 124.9, 122.3, 121.7, 118.3, 116.5, 82.9, 69.2, 60.3, 25.7, 25.7 | null | [(178.5, None, None), (165.4, None, None), (153.9, None, None), (142.1, None, None), (135.6, None, None), (132.1, None, None), (131.5, None, None), (130.7, None, None), (129.5, None, None), (125.2, None, None), (124.9, None, None), (122.3, None, None), (121.7, None, None), (118.3, None, None), (116.5, None, None), (82.... | 20 | 19 | 20 |
10.1039_d3ob00786c | COc1ccc2c(c1)C1=C(C(C)(C)OC1=O)C21COc2cc(Cl)c(Cl)cc2N1 | 6 | 6 | [0.41037338 0.20039063 0.5826971 0.25898438] | [0.11930102 0.28750001 0.88039733 0.39140628] | 1H NMR | 400 MHz | CDCl3 | 7.32 (d, J = 9.0 Hz, 1H), 7.05 (s, 1H), 6.91 (s, 2H), 6.70 (s, 1H), 4.41 (d, J = 8.5 Hz, 1H), 4.08 (d, J = 8.6 Hz, 1H), 4.01 (s, 1H), 3.86 (s, 3H), 1.74 (s, 3H), 1.71 (s, 3H) | null | [('d', ['9.0Hz'], '1H', 7.32, 7.32), ('s', [], '1H', 7.05, 7.05), ('s', [], '2H', 6.91, 6.91), ('s', [], '1H', 6.7, 6.7), ('d', ['8.5Hz'], '1H', 4.41, 4.41), ('d', ['8.6Hz'], '1H', 4.08, 4.08), ('s', [], '1H', 4.01, 4.01), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 1.74, 1.74), ('s', [], '3H', 1.71, 1.71)] | 17 | 9 | 17 |
10.1039_d3ob00786c | COc1ccc2c(c1)C1=C(C(C)(C)OC1=O)C21COc2cc(Cl)c(Cl)cc2N1 | 6 | 6 | [0.41037338 0.20039063 0.5826971 0.25898438] | [0.11930102 0.28750001 0.88039733 0.39140628] | 13C NMR | 100 MHz | CDCl3 | 177.9, 165.4, 160.8, 145.4, 142.2, 137.0, 133.5, 131.7, 125.8, 124.8, 121.6, 118.3, 116.4, 114.5,109.1,82.8,69.6,59.8,55.8,25.7,25.7 | null | [(177.9, None, None), (165.4, None, None), (160.8, None, None), (145.4, None, None), (142.2, None, None), (137.0, None, None), (133.5, None, None), (131.7, None, None), (125.8, None, None), (124.8, None, None), (121.6, None, None), (118.3, None, None), (116.4, None, None), (114.5, None, None), (109.1, None, None), (82.... | 21 | 20 | 21 |
10.1039_d3ob00786c | O=C1OC2(CCC2)C2=C1c1ccccc1C21COc2ccccc2N1 | 7 | 7 | [0.14249844 0.55781254 0.25710473 0.62109375] | [0.1187487 0.64804693 0.87929265 0.78789065] | 1H NMR | 500 MHz | CDCl3 | 7.56 (d, J = 7.4 Hz, 1H), 7.32 (ddd, J = 7.6, 5.9, 2.2 Hz, 2H), 7.24 (td, J = 7.6, 1.1 Hz, 1H), 6.93 (dd, J = 8.0, 1.4 Hz, 1H), 6.84 (td, J = 7.6, 1.4 Hz, 1H), 6.76-6.72 (m, 1H), 6.61 (dd, J = 7.8, 1.5 Hz, 1H), 4.38 (d, J = 10.9 Hz, 1H), 4.21 (d, J = 9.0 Hz, 1H), 2.98-2.82 (m, 1H), 2.53 (dddd, J = 9.3, 6.6, 4.2, 1.8 Hz... | null | [('d', ['7.4Hz'], '1H', 7.56, 7.56), ('ddd', ['7.6Hz', '5.9Hz', '2.2Hz'], '2H', 7.32, 7.32), ('td', ['7.6Hz', '1.1Hz'], '1H', 7.24, 7.24), ('dd', ['8.0Hz', '1.4Hz'], '1H', 6.93, 6.93), ('td', ['7.6Hz', '1.4Hz'], '1H', 6.84, 6.84), ('m', [], '1H', 6.76, 6.72), ('dd', ['7.8Hz', '1.5Hz'], '1H', 6.61, 6.61), ('d', ['10.9Hz... | 17 | 12 | 16 |
10.1039_d3ob00786c | O=C1OC2(CCC2)C2=C1c1ccccc1C21COc2ccccc2N1 | 7 | 7 | [0.14249844 0.55781254 0.25710473 0.62109375] | [0.1187487 0.64804693 0.87929265 0.78789065] | 13C NMR | 126 MHz | CDCl3 | 177.1, 166.0, 148.7, 142.7, 135.9, 132.6, 131.7, 129.8, 127.9, 124.2, 122.8, 121.7, 119.9, 117.2, 115.4, 88.5, 69.9, 63.85, 31.8,31.6,13.5 | null | [(177.1, None, None), (166.0, None, None), (148.7, None, None), (142.7, None, None), (135.9, None, None), (132.6, None, None), (131.7, None, None), (129.8, None, None), (127.9, None, None), (124.2, None, None), (122.8, None, None), (121.7, None, None), (119.9, None, None), (117.2, None, None), (115.4, None, None), (88.... | 21 | 20 | 21 |
10.1039_d3ob00786c | O=C1OC2(CCCC2)C2=C1c1ccccc1C21COc2ccccc2N1 | 8 | 8 | [0.43798936 0.09736329 0.55397645 0.16123047] | [0.1187487 0.18789064 0.87874031 0.30859375] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.44 (m, 1H), 7.43-7.33 (m, 3H), 6.97 (dd, J = 7.8, 1.4 Hz, 1H), 6.85 (dd, J = 7.5, 1.5 Hz, 1H), 6.78 (dd, J = 7.6, 1.6 Hz, 1H), 6.65 (dd, J = 7.7, 1.6 Hz, 1H), 4.58 (d, J = 8.5 Hz, 1H), 4.06 (dd, J = 8.6, 1.1 Hz, 1H), 3.98 (s, 1H), 2.31-2.20 (m, 2H), 2.19-2.08 (m, 4H), 2.03-1.93 (m, 2H) | null | [('m', [], '1H', 7.48, 7.44), ('m', [], '3H', 7.43, 7.33), ('dd', ['7.8Hz', '1.4Hz'], '1H', 6.97, 6.97), ('dd', ['7.5Hz', '1.5Hz'], '1H', 6.85, 6.85), ('dd', ['7.6Hz', '1.6Hz'], '1H', 6.78, 6.78), ('dd', ['7.7Hz', '1.6Hz'], '1H', 6.65, 6.65), ('d', ['8.5Hz'], '1H', 4.58, 4.58), ('dd', ['8.6Hz', '1.1Hz'], '1H', 4.06, 4.... | 19 | 12 | 19 |
10.1039_d3ob00786c | O=C1OC2(CCCC2)C2=C1c1ccccc1C21COc2ccccc2N1 | 8 | 8 | [0.43798936 0.09736329 0.55397645 0.16123047] | [0.1187487 0.18789064 0.87874031 0.30859375] | 13C NMR | 100 MHz | CDCl3 | 175.8, 165.9, 155.2, 136.2, 132.2, 131.6, 130.5, 129.0, 125.3, 122.2, 121.9, 119.6, 116.8, 116.3, 92.7, 68.8, 60.8, 37.7, 37.7, 29.7, 25.2, 25.2 | null | [(175.8, None, None), (165.9, None, None), (155.2, None, None), (136.2, None, None), (132.2, None, None), (131.6, None, None), (130.5, None, None), (129.0, None, None), (125.3, None, None), (122.2, None, None), (121.9, None, None), (119.6, None, None), (116.8, None, None), (116.3, None, None), (92.7, None, None), (68.8... | 22 | 20 | 22 |
10.1039_d3ob00786c | Cc1ccc2c(c1)C1=C(C3(CCCC3)OC1=O)C21COc2ccccc2N1 | 8 | 8 | [0.42749531 0.37617188 0.56888912 0.43867188] | [0.11764406 0.46640627 0.87929265 0.58828126] | 1H NMR | 500 MHz | CDCl3 | 7.27 (d, J = 7.8 Hz, 1H), 7.12-7.06 (m, 2H), 6.89 (dd, J = 7.9, 1.5 Hz, 1H), 6.77 (td, J = 7.6, 1.5 Hz, 1H), 6.71 (td, J = 7.7, 1.5 Hz, 1H), 6.57 (dd, J = 7.7, 1.5 Hz, 1H), 4.48 (d, J = 9.5 Hz, 1H), 3.97 (d, J = 9.0 Hz, 1H), 2.34 (s, 3H), 2.17 (td, J = 9.8, 6.5 Hz, 2H), 2.09-2.01 (m, 4H), 1.93 (t, J = 10.0 Hz, 2H) | null | [('d', ['7.8Hz'], '1H', 7.27, 7.27), ('m', [], '2H', 7.12, 7.06), ('dd', ['7.9Hz', '1.5Hz'], '1H', 6.89, 6.89), ('td', ['7.6Hz', '1.5Hz'], '1H', 6.77, 6.77), ('td', ['7.7Hz', '1.5Hz'], '1H', 6.71, 6.71), ('dd', ['7.7Hz', '1.5Hz'], '1H', 6.57, 6.57), ('d', ['9.5Hz'], '1H', 4.48, 4.48), ('d', ['9.0Hz'], '1H', 3.97, 3.97)... | 21 | 12 | 20 |
10.1039_d3ob00786c | Cc1ccc2c(c1)C1=C(C3(CCCC3)OC1=O)C21COc2ccccc2N1 | 8 | 8 | [0.42749531 0.37617188 0.56888912 0.43867188] | [0.11764406 0.46640627 0.87929265 0.58828126] | 13C NMR | 100 MHz | CDCl3 | 175.8, 165.9, 152.3, 143.2, 139.1, 136.5, 132.5, 131.7, 131.1, 125.0, 122.6, 122.1, 119.5, 116.8, 116.3, 92.7, 69.0, 60.5, 37.7, 37.7, 25.2, 25.2, 21.4 | null | [(175.8, None, None), (165.9, None, None), (152.3, None, None), (143.2, None, None), (139.1, None, None), (136.5, None, None), (132.5, None, None), (131.7, None, None), (131.1, None, None), (125.0, None, None), (122.6, None, None), (122.1, None, None), (119.5, None, None), (116.8, None, None), (116.3, None, None), (92.... | 23 | 21 | 23 |
10.1039_d3ob00786c | O(C)c1ccc2c(c1)C1=C(C3(CCCC3)OC1=O)C21COc2ccccc2N1 | 8 | 8 | [0.42031514 0.65078126 0.5694414 0.72109376] | [0.1187487 0.73828132 0.87818797 0.86015628] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.33 (m, 1H), 6.96 (dd, J = 5.8, 4.3 Hz, 1H), 6.89-6.80 (m, 3H), 6.77 (dd, J = 7.6, 1.6 Hz, 1H), 6.63 (dd, J = 7.7, 1.6 Hz, 1H), 4.53 (d, J = 8.4 Hz, 1H), 4.03 (d, J = 8.6 Hz, 1H), 3.92 (d, J = 9.1 Hz, 1H), 3.83 (s, 3H), 2.26-2.18 (m, 2H), 2.18-2.07 (m, 4H), 2.02-1.94 (m, 2H) | null | [('m', [], '1H', 7.4, 7.33), ('dd', ['5.8Hz', '4.3Hz'], '1H', 6.96, 6.96), ('m', [], '3H', 6.89, 6.8), ('dd', ['7.6Hz', '1.6Hz'], '1H', 6.77, 6.77), ('dd', ['7.7Hz', '1.6Hz'], '1H', 6.63, 6.63), ('d', ['8.4Hz'], '1H', 4.53, 4.53), ('d', ['8.6Hz'], '1H', 4.03, 4.03), ('d', ['9.1Hz'], '1H', 3.92, 3.92), ('s', [], '3H', 3... | 21 | 12 | 21 |
10.1039_d3ob00786c | O(C)c1ccc2c(c1)C1=C(C3(CCCC3)OC1=O)C21COc2ccccc2N1 | 8 | 8 | [0.42031514 0.65078126 0.5694414 0.72109376] | [0.1187487 0.73828132 0.87818797 0.86015628] | 13C NMR | 100 MHz | CDCl3 | 175.3, 160.4, 146.9, 143.2, 133.6, 131.8, 125.9, 122.1, 119.5, 116.8, 116.3, 114.4, 108.8, 92.6, 69.2, 60.3, 55.8, 37.7, 37.6, 25.2, 25.2 | null | [(175.3, None, None), (160.4, None, None), (146.9, None, None), (143.2, None, None), (133.6, None, None), (131.8, None, None), (125.9, None, None), (122.1, None, None), (119.5, None, None), (116.8, None, None), (116.3, None, None), (114.4, None, None), (108.8, None, None), (92.6, None, None), (69.2, None, None), (60.3,... | 23 | 21 | 21 |
10.1039_d3ob00786c | O=C1OC2(CCCC2)C2=C1c1cc(Br)ccc1C21COc2ccccc2N1 | 9 | 9 | [0.42915225 0.10507813 0.56612752 0.16796877] | [0.11930102 0.18496095 0.87763573 0.30683594] | 1H NMR | 400 MHz | CDCl3 | 7.79 (s, 1H), 7.45 (dd, J = 8.0, 1.7 Hz, 1H), 7.25 (d, J = 5.7 Hz, 1H), 6.94-6.85 (m, 2H), 6.78 (dd, J = 7.8, 1.3 Hz, 1H), 6.63 (dd, J = 7.8, 1.2 Hz, 1H), 4.43 (d, J = 8.0 Hz, 1H), 4.19 (dd, J = 8.5, 1.6 Hz, 1H), 4.00 (s, 1H), 2.57-2.43 (m, 1H), 1.91 (dd, J = 9.1, 6.3 Hz, 2H), 1.77 (dd, J = 9.3, 10.0 Hz, 3H), 1.69-1.62... | null | [('s', [], '1H', 7.79, 7.79), ('dd', ['8.0Hz', '1.7Hz'], '1H', 7.45, 7.45), ('d', ['5.7Hz'], '1H', 7.25, 7.25), ('m', [], '2H', 6.94, 6.85), ('dd', ['7.8Hz', '1.3Hz'], '1H', 6.78, 6.78), ('dd', ['7.8Hz', '1.2Hz'], '1H', 6.63, 6.63), ('d', ['8.0Hz'], '1H', 4.43, 4.43), ('dd', ['8.5Hz', '1.6Hz'], '1H', 4.19, 4.19), ('s',... | 18 | 11 | 18 |
10.1039_d3ob00786c | O=C1OC2(CCCC2)C2=C1c1cc(Br)ccc1C21COc2ccccc2N1 | 9 | 9 | [0.42915225 0.10507813 0.56612752 0.16796877] | [0.11930102 0.18496095 0.87763573 0.30683594] | 13C NMR | 100 MHz | CDCl3 | 180.3, 147.2, 142.1, 135.5, 134.7, 131.2, 130.6, 125.6, 124.7, 123.9, 122.8, 120.1, 117.1, 115.4, 96.9, 69.6, 63.5, 36.5, 25.0, 24.8 | null | [(180.3, None, None), (147.2, None, None), (142.1, None, None), (135.5, None, None), (134.7, None, None), (131.2, None, None), (130.6, None, None), (125.6, None, None), (124.7, None, None), (123.9, None, None), (122.8, None, None), (120.1, None, None), (117.1, None, None), (115.4, None, None), (96.9, None, None), (69.6... | 22 | 20 | 20 |
10.1039_d3ob00786c | Cc1ccc2c(c1)C1=C(C3(CCCCC3)OC1=O)C21COc2ccccc2N1 | 9 | 9 | [0.42528602 0.66289065 0.56667981 0.72539065] | [0.1187487 0.75312504 0.87929265 0.87500007] | 1H NMR | 400 MHz | CDCl3 | 7.32 (d, J = 7.8 Hz, 1H), 7.22 (s, 1H), 7.15 (d, J = 7.8 Hz, 1H), 6.95 (dd, J = 7.8, 1.2 Hz, 1H), 6.83 (dd, J = 7.5, 1.5 Hz, 1H), 6.77 (dd, J = 7.6, 1.5 Hz, 1H), 6.63 (dd, J = 7.7, 1.5 Hz, 1H), 4.56 (d, J = 8.5 Hz, 1H), 3.99 (dd, J = 8.6, 0.9 Hz, 1H), 3.93 (s, 1H), 2.41 (s, 3H), 2.04-1.77 (m, 10H) | null | [('d', ['7.8Hz'], '1H', 7.32, 7.32), ('s', [], '1H', 7.22, 7.22), ('d', ['7.8Hz'], '1H', 7.15, 7.15), ('dd', ['7.8Hz', '1.2Hz'], '1H', 6.95, 6.95), ('dd', ['7.5Hz', '1.5Hz'], '1H', 6.83, 6.83), ('dd', ['7.6Hz', '1.5Hz'], '1H', 6.77, 6.77), ('dd', ['7.7Hz', '1.5Hz'], '1H', 6.63, 6.63), ('d', ['8.5Hz'], '1H', 4.56, 4.56)... | 23 | 13 | 23 |
10.1039_d3ob00786c | Cc1ccc2c(c1)C1=C(C3(CCCCC3)OC1=O)C21COc2ccccc2N1 | 9 | 9 | [0.42528602 0.66289065 0.56667981 0.72539065] | [0.1187487 0.75312504 0.87929265 0.87500007] | 13C NMR | 100 MHz | CDCl3 | 178.5, 166.1, 152.4, 143.2, 139.1, 135.6, 132.4, 131.7, 131.1, 125.0, 123.0, 122.1, 119.5, 116.8, 116.3, 69.0, 60.4, 34.8, 34.8, 24.6, 21.7, 21.7, 21.4 | null | [(178.5, None, None), (166.1, None, None), (152.4, None, None), (143.2, None, None), (139.1, None, None), (135.6, None, None), (132.4, None, None), (131.7, None, None), (131.1, None, None), (125.0, None, None), (123.0, None, None), (122.1, None, None), (119.5, None, None), (116.8, None, None), (116.3, None, None), (69.... | 24 | 22 | 23 |
10.1039_d3ob00786c | O(C)c1ccc2c(c1)C1=C(C3(CCCCC3)OC1=O)C21COc2ccccc2N1 | 10 | 10 | [0.42197211 0.14667969 0.56667981 0.20878907] | [0.11930102 0.22617188 0.87929265 0.33007812] | 1H NMR | 400 MHz | CDCl3 | 7.35 (d, J = 8.4 Hz, 1H), 6.98-6.91 (m, 2H), 6.87-6.81 (m, 2H), 6.77 (td, J = 7.6, 1.6 Hz, 1H), 6.63 (dd, J = 7.7, 1.6 Hz, 1H), 4.55 (d, J = 9.4 Hz, 1H), 4.00 (d, J = 9.0 Hz, 1H), 3.84 (s, 3H), 2.01-1.74 (m, 10H) | null | [('d', ['8.4Hz'], '1H', 7.35, 7.35), ('m', [], '2H', 6.98, 6.91), ('m', [], '2H', 6.87, 6.81), ('td', ['7.6Hz', '1.6Hz'], '1H', 6.77, 6.77), ('dd', ['7.7Hz', '1.6Hz'], '1H', 6.63, 6.63), ('d', ['9.4Hz'], '1H', 4.55, 4.55), ('d', ['9.0Hz'], '1H', 4.0, 4.0), ('s', [], '3H', 3.84, 3.84), ('m', [], '10H', 2.01, 1.74)] | 23 | 13 | 22 |
10.1039_d3ob00786c | O(C)c1ccc2c(c1)C1=C(C3(CCCCC3)OC1=O)C21COc2ccccc2N1 | 10 | 10 | [0.42197211 0.14667969 0.56667981 0.20878907] | [0.11930102 0.22617188 0.87929265 0.33007812] | 13C NMR | 100 MHz | CDCl3 | 177.9, 165.9, 160.4, 147.1, 143.2, 136.7, 133.6, 131.7, 125.9, 122.1, 119.5, 116.8, 116.3, 114.4, 109.1, 84.6, 69.2, 60.2, 55.8, 34.8, 34.7, 24.6, 21.7, 21.7 | null | [(177.9, None, None), (165.9, None, None), (160.4, None, None), (147.1, None, None), (143.2, None, None), (136.7, None, None), (133.6, None, None), (131.7, None, None), (125.9, None, None), (122.1, None, None), (119.5, None, None), (116.8, None, None), (116.3, None, None), (114.4, None, None), (109.1, None, None), (84.... | 24 | 22 | 24 |
10.1039_d3ob00786c | O=C1OC2(CCCCC2)C2=C1c1cc(Br)ccc1C21COc2ccccc2N1 | 10 | 10 | [0.43080919 0.3980469 0.57109837 0.4605469 ] | [0.11930102 0.48593752 0.87818797 0.60781255] | 1H NMR | 500 MHz | CDCl3 | 7.53 (d, J = 1.7 Hz, 1H), 7.46 (dd, J = 8.1, 1.7 Hz, 1H), 7.31 (d, J = 8.1 Hz, 1H), 6.96 (dd, J = 7.9, 1.2 Hz, 1H), 6.85 (dd, J = 7.6, 1.4 Hz, 1H), 6.79 (dd, J = 7.7, 1.5 Hz, 1H), 6.65 (dd, J = 7.8, 1.4 Hz, 1H), 4.58 (d, J = 8.5 Hz, 1H), 3.97 (d, J = 8.6 Hz, 1H), 3.95 (s, 1H), 2.05-1.89(m, 10H) | null | [('d', ['1.7Hz'], '1H', 7.53, 7.53), ('dd', ['8.1Hz', '1.7Hz'], '1H', 7.46, 7.46), ('d', ['8.1Hz'], '1H', 7.31, 7.31), ('dd', ['7.9Hz', '1.2Hz'], '1H', 6.96, 6.96), ('dd', ['7.6Hz', '1.4Hz'], '1H', 6.85, 6.85), ('dd', ['7.7Hz', '1.5Hz'], '1H', 6.79, 6.79), ('dd', ['7.8Hz', '1.4Hz'], '1H', 6.65, 6.65), ('d', ['8.5Hz'], ... | 20 | 12 | 20 |
10.1039_d3ob00786c | O=C1OC2(CCCCC2)C2=C1c1cc(Br)ccc1C21COc2ccccc2N1 | 10 | 10 | [0.43080919 0.3980469 0.57109837 0.4605469 ] | [0.11930102 0.48593752 0.87818797 0.60781255] | 13C NMR | 125 MHz | CDCl3 | 177.0, 165.5, 154.0, 142.9, 136.7, 134.0, 133.0, 131.2, 126.7, 125.3, 122.8, 122.4, 119.8, 116.9, 116.4, 84.7, 68.5, 60.6, 34.8, 34.7, 24.5, 21.7 | null | [(177.0, None, None), (165.5, None, None), (154.0, None, None), (142.9, None, None), (136.7, None, None), (134.0, None, None), (133.0, None, None), (131.2, None, None), (126.7, None, None), (125.3, None, None), (122.8, None, None), (122.4, None, None), (119.8, None, None), (116.9, None, None), (116.4, None, None), (84.... | 23 | 21 | 22 |
10.1039_d3ob00786c | Cc1cccc2c1C1(COc3ccccc3N1)C1=C2C(=O)OC12CCCCC2 | 10 | 10 | [0.4385417 0.67578132 0.55287182 0.74453126] | [0.1187487 0.77265629 0.87984499 0.89453132] | 1H NMR | 400 MHz | CDCl3 | 7.33 (d, J = 7.5 Hz, 1H), 7.23 (dd, J = 8.2, 8.1 Hz, 2H), 6.97 (d, J = 7.7 Hz, 1H), 6.85 (d, J = 7.4 Hz, 1H), 6.77 (d, J = 7.2 Hz, 1H), 6.65 (d, J = 7.5 Hz, 1H), 4.65 (d, J = 8.7 Hz, 1H), 4.07 (d, J = 8.6 Hz, 1H), 3.87 (s, 1H), 2.52 (s, 3H), 2.03-1.72 (m, 10H) | null | [('d', ['7.5Hz'], '1H', 7.33, 7.33), ('dd', ['8.2Hz', '8.1Hz'], '2H', 7.23, 7.23), ('d', ['7.7Hz'], '1H', 6.97, 6.97), ('d', ['7.4Hz'], '1H', 6.85, 6.85), ('d', ['7.2Hz'], '1H', 6.77, 6.77), ('d', ['7.5Hz'], '1H', 6.65, 6.65), ('d', ['8.7Hz'], '1H', 4.65, 4.65), ('d', ['8.6Hz'], '1H', 4.07, 4.07), ('s', [], '1H', 3.87,... | 23 | 13 | 23 |
10.1039_d3ob00786c | Cc1cccc2c1C1(COc3ccccc3N1)C1=C2C(=O)OC12CCCCC2 | 10 | 10 | [0.4385417 0.67578132 0.55287182 0.74453126] | [0.1187487 0.77265629 0.87984499 0.89453132] | 13C NMR | 100 MHz | CDCl3 | 175.7, 165.8, 148.3, 143.6, 139.4 137.4, 133.8, 132.9, 131.8, 129.4, 122.0, 120.1, 119.4, 117.0, 115.4, 83.9, 68.4, 63.4,34.7,24.6,21.7,17.8 | null | [(175.7, None, None), (139.4, None, None), (165.8, None, None), (148.3, None, None), (143.6, None, None), (137.4, None, None), (133.8, None, None), (132.9, None, None), (131.8, None, None), (129.4, None, None), (122.0, None, None), (120.1, None, None), (119.4, None, None), (117.0, None, None), (115.4, None, None), (83.... | 24 | 22 | 22 |
10.1039_d3ob00786c | O=C1OC2(CCCCC2)C2=C1c1cc(F)ccc1C21COc2ccccc2N1 | 11 | 11 | [0.12482421 0.14062501 0.2587617 0.20410158] | [0.11930102 0.23007813 0.87984499 0.3855469 ] | 1H NMR | 400 MHz | CDCl3 | 7.40 (dd, J = 8.4, 4.9 Hz, 1H), 7.11 (dd, J = 7.9, 2.3 Hz, 1H), 7.03 (dd, J = 8.9, 2.4 Hz, 1H), 6.96 (dd, J = 7.9, 1.4 Hz, 1H), 6.86 (dd, J = 7.5, 1.5 Hz, 1H), 6.79 (dd, J = 7.6, 1.6 Hz, 1H), 6.65 (dd, J = 7.7, 1.6 Hz, 1H), 4.57 (d, J = 8.5 Hz, 1H), 3.99 (d, J = 8.6 Hz, 1H), 3.94 (s, 1H), 1.97-1.78 (m, 10H) | null | [('dd', ['8.4Hz', '4.9Hz'], '1H', 7.4, 7.4), ('dd', ['7.9Hz', '2.3Hz'], '1H', 7.11, 7.11), ('dd', ['8.9Hz', '2.4Hz'], '1H', 7.03, 7.03), ('dd', ['7.9Hz', '1.4Hz'], '1H', 6.96, 6.96), ('dd', ['7.5Hz', '1.5Hz'], '1H', 6.86, 6.86), ('dd', ['7.6Hz', '1.6Hz'], '1H', 6.79, 6.79), ('dd', ['7.7Hz', '1.6Hz'], '1H', 6.65, 6.65),... | 20 | 12 | 20 |
10.1039_d3ob00786c | O=C1OC2(CCCCC2)C2=C1c1cc(F)ccc1C21COc2ccccc2N1 | 11 | 11 | [0.12482421 0.14062501 0.2587617 0.20410158] | [0.11930102 0.23007813 0.87984499 0.3855469 ] | 19F NMR | 471 MHz | CDCl3 | -111.87 (s) | null | [(-111.87, None, None)] | 1 | 1 | 1 |
10.1039_d3ob00786c | O=C1OC2(CCCCCC2)C2=C1c1cc(Br)ccc1C21COc2ccccc2N1 | 11 | 11 | [0.42528602 0.46250002 0.56557518 0.52421878] | [0.11819637 0.55078129 0.87929265 0.67265628] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 1.6 Hz, 1H), 7.47 (dd, J = 8.1, 1.7 Hz, 1H), 7.31 (d, J = 8.1 Hz, 1H), 6.96 (dd, J = 7.8, 1.4 Hz, 1H), 6.85 (dd, J = 7.5, 1.5 Hz, 1H), 6.79 (dd, J = 7.7, 1.6 Hz, 1H), 6.65-6.62 (m, 1H), 4.56 (d, J = 8.5 Hz, 1H), 3.98 (s, 1H), 3.93 (s, 1H), 2.14-1.92 (m, 6H), 1.88-1.65 (m, 6H) | null | [('d', ['1.6Hz'], '1H', 7.53, 7.53), ('dd', ['8.1Hz', '1.7Hz'], '1H', 7.47, 7.47), ('d', ['8.1Hz'], '1H', 7.31, 7.31), ('dd', ['7.8Hz', '1.4Hz'], '1H', 6.96, 6.96), ('dd', ['7.5Hz', '1.5Hz'], '1H', 6.85, 6.85), ('dd', ['7.7Hz', '1.6Hz'], '1H', 6.79, 6.79), ('m', [], '1H', 6.65, 6.62), ('d', ['8.5Hz'], '1H', 4.56, 4.56)... | 22 | 12 | 22 |
10.1039_d3ob00786c | O=C1OC2(CCCCCC2)C2=C1c1cc(Br)ccc1C21COc2ccccc2N1 | 11 | 11 | [0.42528602 0.46250002 0.56557518 0.52421878] | [0.11819637 0.55078129 0.87929265 0.67265628] | 13C NMR | 100 MHz | CDCl3 | 178.1, 165.5, 154.2, 142.9, 135.6, 134.0, 133.1, 131.2, 126.7, 125.5, 122.8, 122.4, 119.7, 116.9, 116.4, 88.7, 68.5, 60.4, 38.0, 38.0, 28.7, 23.0, 23.0 | null | [(178.1, None, None), (165.5, None, None), (154.2, None, None), (142.9, None, None), (135.6, None, None), (134.0, None, None), (133.1, None, None), (131.2, None, None), (126.7, None, None), (125.5, None, None), (122.8, None, None), (122.4, None, None), (119.7, None, None), (116.9, None, None), (116.4, None, None), (88.... | 24 | 21 | 23 |
10.1039_d3ob00786c | c1(-c2ccc3c(c2)C2=C(C4(CCCCCC4)OC2=O)C32COc3ccccc3N2)ccccc1 | 12 | 12 | [0.42528602 0.19707032 0.56667981 0.2591797 ] | [0.11819637 0.28359376 0.87818797 0.40546876] | 13C NMR | 100 MHz | CDCl3 | 182.9, 166.6, 147.4, 143.1, 142.3, 140.1, 134.6, 133.5, 131.6, 128.9, 127.8, 127.2, 126.6, 124.5, 122.7, 120.3, 119.9, 117.0, 115.5, 92.3, 69.7, 63.6, 37.5, 37.0, 27.7, 27.5, 22.6, 22.4 | null | [(182.9, None, None), (166.6, None, None), (147.4, None, None), (143.1, None, None), (142.3, None, None), (140.1, None, None), (134.6, None, None), (133.5, None, None), (131.6, None, None), (128.9, None, None), (127.8, None, None), (127.2, None, None), (126.6, None, None), (124.5, None, None), (122.7, None, None), (120... | 30 | 25 | 28 |
10.1039_d3ob00786c | O=C1OC2(CCCC2)C2=C1c1c(ccc(Cl)c1Cl)C21COc2ccccc2N1 | 12 | 12 | [0.42694299 0.47578129 0.56502284 0.53828129] | [0.1187487 0.56484376 0.87874031 0.68515631] | 1H NMR | 400 MHz | CDCl3 | 7.71 (s, 1H), 7.46 (s, 1H), 6.90 (dd, J = 8.0, 7.9 Hz, 2H), 6.80 (d, J = 7.1 Hz, 1H), 6.64 (d, J = 7.7 Hz, 1H), 4.41 (d, J = 8.0 Hz, 1H), 4.21 (dd, J = 8.1, 1.5 Hz, 1H), 4.02 (s, 1H), 2.55-2.43 (m, 1H), 1.97-1.87 (m, 2H), 1.85-1.74 (m, 3H), 1.65 (dd, J = 11.4, 7.5 Hz, 2H) | null | [('s', [], '1H', 7.71, 7.71), ('s', [], '1H', 7.46, 7.46), ('dd', ['8.0Hz', '7.9Hz'], '2H', 6.9, 6.9), ('d', ['7.1Hz'], '1H', 6.8, 6.8), ('d', ['7.7Hz'], '1H', 6.64, 6.64), ('d', ['8.0Hz'], '1H', 4.41, 4.41), ('dd', ['8.1Hz', '1.5Hz'], '1H', 4.21, 4.21), ('s', [], '1H', 4.02, 4.02), ('m', [], '1H', 2.55, 2.43), ('m', [... | 17 | 10 | 17 |
10.1039_d3ob00786c | O=C1OC2(CCCC2)C2=C1c1c(ccc(Cl)c1Cl)C21COc2ccccc2N1 | 12 | 12 | [0.42694299 0.47578129 0.56502284 0.53828129] | [0.1187487 0.56484376 0.87874031 0.68515631] | 13C NMR | 100 MHz | CDCl3 | 180.2, 165.4, 148.1, 142.1, 135.1, 134.1, 132.5, 131.9, 130.9, 126.4, 123.1, 122.9, 120.3, 117.1, 115.5, 97.0, 69.5, 63.5, 36.6, 25.0, 24.8 | null | [(180.2, None, None), (165.4, None, None), (148.1, None, None), (142.1, None, None), (135.1, None, None), (134.1, None, None), (132.5, None, None), (131.9, None, None), (130.9, None, None), (126.4, None, None), (123.1, None, None), (122.9, None, None), (120.3, None, None), (117.1, None, None), (115.5, None, None), (97.... | 22 | 20 | 21 |
10.1039_d3ob00786c | O=C1OC2(CCCCCCC2)C2=C1c1ccccc1C21COc2ccccc2N1 | 13 | 13 | [0.44406489 0.22890626 0.55784273 0.29843752] | [0.11764406 0.32070314 0.87874031 0.45820313] | 13C NMR | 100 MHz | CDCl3 | 183.4, 166.6, 148.5, 142.2, 134.9, 132.9, 131.8, 129.7, 127.8, 124.2, 122.6, 121.5, 119.8, 117.1, 115.5, 91.6, 69.8, 63.8, 33.7, 29.7, 27.6, 27.5, 21.8, 21.4, 21.1 | null | [(183.4, None, None), (166.6, None, None), (148.5, None, None), (142.2, None, None), (134.9, None, None), (132.9, None, None), (131.8, None, None), (129.7, None, None), (127.8, None, None), (124.2, None, None), (122.6, None, None), (121.5, None, None), (119.8, None, None), (117.1, None, None), (115.5, None, None), (91.... | 25 | 22 | 25 |
10.1039_d3ob00786c | c1(C#Cc2ccc3c(c2)C2=C(C4(CCCCCC4)OC2=O)C32COc3ccccc3N2)ccccc1 | 13 | 13 | [0.41147804 0.54296879 0.58490636 0.60546879] | [0.1187487 0.63359378 0.87984499 0.76953132] | 1H NMR | 500 MHz | CDCl3 | 7.58-7.53 (m, 3H), 7.50 (dd, J = 7.9, 1.4 Hz, 1H), 7.42 (d, J = 5.8 Hz, 1H), 7.40-7.35 (m, 3H), 6.98 (dd, J = 7.9, 1.4 Hz, 1H), 6.86 (d, J = 7.6, 1.5 Hz, 1H), 6.80 (d, J = 7.7, 1.6 Hz, 1H), 6.66 (dd, J = 7.8, 1.5 Hz, 1H), 4.60 (d, J = 8.5 Hz, 1H), 4.01 (d, J = 8.6 Hz, 1H), 3.96 (s, 1H), 2.22-1.94 (m, 6H), 1.89-1.67 (m,... | null | [('m', [], '3H', 7.58, 7.53), ('dd', ['7.9Hz', '1.4Hz'], '1H', 7.5, 7.5), ('d', ['5.8Hz'], '1H', 7.42, 7.42), ('m', [], '3H', 7.4, 7.35), ('dd', ['7.9Hz', '1.4Hz'], '1H', 6.98, 6.98), ('d', ['7.6Hz', '1.5Hz'], '1H', 6.86, 6.86), ('d', ['7.7Hz', '1.6Hz'], '1H', 6.8, 6.8), ('dd', ['7.8Hz', '1.5Hz'], '1H', 6.66, 6.66), ('... | 27 | 15 | 27 |
10.1039_d3ob00786c | c1(C#Cc2ccc3c(c2)C2=C(C4(CCCCCC4)OC2=O)C32COc3ccccc3N2)ccccc1 | 13 | 13 | [0.41147804 0.54296879 0.58490636 0.60546879] | [0.1187487 0.63359378 0.87984499 0.76953132] | 13C NMR | 125 MHz | CDCl3 | 178.9, 165.7, 135.0, 133.7, 132.4, 131.7, 128.8, 128.5, 125.3, 125.2, 124.3, 124.1, 122.5, 122.3, 117.0, 116.5, 88.7, 88.2, 68.6, 60.6, 38.0, 29.7, 28.7, 23.0, 20.9 | null | [(178.9, None, None), (165.7, None, None), (135.0, None, None), (133.7, None, None), (132.4, None, None), (131.7, None, None), (128.8, None, None), (128.5, None, None), (125.3, None, None), (125.2, None, None), (124.3, None, None), (124.1, None, None), (122.5, None, None), (122.3, None, None), (117.0, None, None), (116... | 32 | 27 | 25 |
10.1039_d3ob00786c | C1(C)(C)OC(=S)C2=C1C1(COc3ccccc3N1)c1ccccc12 | 14 | 14 | [0.43246616 0.09931641 0.54403474 0.15654298] | [0.11930102 0.18691408 0.87818797 0.29121094] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.35 (m, 4H), 6.99 (dd, J = 7.8, 1.5 Hz, 1H), 6.88 (dd, J = 7.5, 1.6 Hz, 1H), 6.82 (dd, J = 7.6, 1.7 Hz, 1H), 6.73 (dd, J = 7.7, 1.6 Hz, 1H), 4.83 (d, J = 9.2 Hz, 1H), 4.13 (s, 1H), 3.90 (d, J = 9.8 Hz, 1H), 1.85 (s, 3H), 1.82 (s, 3H) | null | [('m', [], '4H', 7.48, 7.35), ('dd', ['7.8Hz', '1.5Hz'], '1H', 6.99, 6.99), ('dd', ['7.5Hz', '1.6Hz'], '1H', 6.88, 6.88), ('dd', ['7.6Hz', '1.7Hz'], '1H', 6.82, 6.82), ('dd', ['7.7Hz', '1.6Hz'], '1H', 6.73, 6.73), ('d', ['9.2Hz'], '1H', 4.83, 4.83), ('s', [], '1H', 4.13, 4.13), ('d', ['9.8Hz'], '1H', 3.9, 3.9), ('s', [... | 17 | 11 | 17 |
10.1039_d3ob00786c | C1(C)(C)OC(=S)C2=C1C1(COc3ccccc3N1)c1ccccc12 | 14 | 14 | [0.43246616 0.09931641 0.54403474 0.15654298] | [0.11930102 0.18691408 0.87818797 0.29121094] | 13C NMR | 100 MHz | CDCl3 | 202.2, 175.3, 156.4, 144.6, 143.3, 131.5, 131.4, 131.1, 129.1, 125.5, 122.7, 122.3, 119.7, 117.1, 117.0, 91.9, 68.3, 60.7 | null | [(202.2, None, None), (175.3, None, None), (156.4, None, None), (144.6, None, None), (143.3, None, None), (131.5, None, None), (131.4, None, None), (131.1, None, None), (129.1, None, None), (125.5, None, None), (122.7, None, None), (122.3, None, None), (119.7, None, None), (117.1, None, None), (117.0, None, None), (91.... | 20 | 19 | 18 |
10.1039_d3ob00786c | C1(C(=O)OCC)=C(c2ccccc2)C2(COc3ccccc3N2)c2ccccc21 | 14 | 14 | [0.13145205 0.35000001 0.24909611 0.40195315] | [0.11930102 0.44101565 0.87818797 0.50976566] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.43 (m, 3H), 7.41 (ddd, J = 5.6, 4.0, 1.8 Hz, 3H), 7.32-7.27 (m, 2H), 7.22 (dt, J = 6.3, 3.6 Hz, 1H), 6.99 (dd, J = 7.9, 1.5 Hz, 1H), 6.87 (td, J = 7.5, 1.5 Hz, 1H), 6.79 (td, J = 7.7, 1.5 Hz, 1H), 6.73 (dd, J = 7.7, 1.5 Hz, 1H), 4.86 (d, J = 10.4 Hz, 1H), 4.06 (ddd, J = 13.2, 6.6, 3.1 Hz, 2H), 4.02-3.99 (m, 1H),... | null | [('m', [], '3H', 7.5, 7.43), ('ddd', ['5.6Hz', '4.0Hz', '1.8Hz'], '3H', 7.41, 7.41), ('m', [], '2H', 7.32, 7.27), ('dt', ['6.3Hz', '3.6Hz'], '1H', 7.22, 7.22), ('dd', ['7.9Hz', '1.5Hz'], '1H', 6.99, 6.99), ('td', ['7.5Hz', '1.5Hz'], '1H', 6.87, 6.87), ('td', ['7.7Hz', '1.5Hz'], '1H', 6.79, 6.79), ('dd', ['7.7Hz', '1.5H... | 21 | 15 | 20 |
10.1039_d3ob00786c | c1(C2=C(CO)C3(COc4ccccc4N3)c3ccccc32)ccccc1 | 14 | 14 | [0.13752756 0.56835941 0.24909611 0.6199219 ] | [0.11819637 0.65468751 0.88150191 0.74375006] | 1H NMR | 400 MHz | CDCl3 | 7.55 (d, J = 7.3 Hz, 1H), 7.47 (d, J = 4.7 Hz, 2H), 7.33 (s, 4H), 7.13 (dd, J = 25.0, 17.5 Hz, 2H), 6.83 (dd, J = 12.9, 7.5 Hz, 2H), 6.76-6.61 (m, 2H), 4.66 (t, J = 15.1 Hz, 1H), 4.58 (d, J = 12.0 Hz, 1H), 4.14 (t, J = 12.8 Hz, 1H), 3.96 (d, J = 10.6 Hz, 1H) | null | [('d', ['7.3Hz'], '1H', 7.55, 7.55), ('d', ['4.7Hz'], '2H', 7.47, 7.47), ('s', [], '4H', 7.33, 7.33), ('dd', ['25.0Hz', '17.5Hz'], '2H', 7.13, 7.13), ('dd', ['12.9Hz', '7.5Hz'], '2H', 6.83, 6.83), ('m', [], '2H', 6.76, 6.61), ('t', ['15.1Hz'], '1H', 4.66, 4.66), ('d', ['12.0Hz'], '1H', 4.58, 4.58), ('t', ['12.8Hz'], '1... | 19 | 15 | 17 |
10.1039_d1qo01832a | CN1Cc2c(cccc2C2CCCCC2)C1=O | 3 | 3 | [0.15133554 0.25039064 0.25848553 0.35546879] | [0.26925577 0.24804689 0.84836274 0.39414065] | 1H NMR | 400 MHz | DMSO-d6 | 7.53-7.36 (m, 3H), 4.47 (s, 2H), 3.03 (s, 3H), 2.33-2.27 (m, 1H), 2.19-2.12 (m, 1H), 1.81-1.56 (m, 5H), 1.50-1.17 (m, 4H) | null | [('m', [], '3H', 7.53, 7.36), ('s', [], '2H', 4.47, 4.47), ('s', [], '3H', 3.03, 3.03), ('m', [], '1H', 2.33, 2.27), ('m', [], '1H', 2.19, 2.12), ('m', [], '5H', 1.81, 1.56), ('m', [], '4H', 1.5, 1.17)] | 19 | 9 | 19 |
10.1039_d1qo01832a | CN1Cc2c(cccc2C2CCCCC2)C1=O | 3 | 3 | [0.15133554 0.25039064 0.25848553 0.35546879] | [0.26925577 0.24804689 0.84836274 0.39414065] | 13C NMR | 101 MHz | DMSO-d6 | 168.0, 142.7, 133.4, 132.8, 128.7, 128.6, 127.7, 52.2, 33.2, 29.3, 28.5, 26.0, 25.6 | null | [(168.0, None, None), (142.7, None, None), (133.4, None, None), (132.8, None, None), (128.7, None, None), (128.6, None, None), (127.7, None, None), (52.2, None, None), (33.2, None, None), (29.3, None, None), (28.5, None, None), (26.0, None, None), (25.6, None, None)] | 15 | 13 | 13 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1C | 4 | 4 | [0.15188787 0.14570313 0.26842729 0.23476564] | [0.16238193 0.14648438 0.84836274 0.29882814] | 1H NMR | 400 MHz | DMSO-d6 | 8.61 (d, J = 9.2 Hz, 1H), 7.71-7.66 (m, 1H), 7.66-7.60 (m, 1H), 7.58-7.51 (m, 2H), 6.33 (d, J = 9.2 Hz, 1H), 2.88 (s, 3H), 1.96 (s, 3H) | null | [('d', ['9.2Hz'], '1H', 8.61, 8.61), ('m', [], '1H', 7.71, 7.66), ('m', [], '1H', 7.66, 7.6), ('m', [], '2H', 7.58, 7.51), ('d', ['9.2Hz'], '1H', 6.33, 6.33), ('s', [], '3H', 2.88, 2.88), ('s', [], '3H', 1.96, 1.96)] | 12 | 8 | 12 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1C | 4 | 4 | [0.15188787 0.14570313 0.26842729 0.23476564] | [0.16238193 0.14648438 0.84836274 0.29882814] | 13C NMR | 126 MHz | CDCl3 | 171.3, 167.7, 142.5, 132.1, 131.7, 129.4, 23.0, 122.9, 65.1, 26.5, 23.3 | null | [(171.3, None, None), (167.7, None, None), (142.5, None, None), (132.1, None, None), (131.7, None, None), (129.4, None, None), (23.0, None, None), (122.9, None, None), (65.1, None, None), (26.5, None, None), (23.3, None, None)] | 11 | 11 | 11 |
10.1039_d1qo01832a | CCCCN1C(=O)c2ccccc2C1=O | 5 | 5 | [0.15133554 0.31289064 0.30653734 0.38632815] | [0.14857395 0.31484376 0.84781045 0.44296877] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.84 (m, 2H), 7.74-7.71 (m, 2H), 3.71 (t, J = 12.8 Hz, 2H), 1.73-1.64 (m, 2H), 1.45-1.35 (m, 2H), 0.97 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.88, 7.84), ('m', [], '2H', 7.74, 7.71), ('t', ['12.8Hz'], '2H', 3.71, 3.71), ('m', [], '2H', 1.73, 1.64), ('m', [], '2H', 1.45, 1.35), ('t', ['7.2Hz'], '3H', 0.97, 0.97)] | 13 | 6 | 13 |
10.1039_d1qo01832a | CCCCN1C(=O)c2ccccc2C1=O | 5 | 5 | [0.15133554 0.31289064 0.30653734 0.38632815] | [0.14857395 0.31484376 0.84781045 0.44296877] | 13C NMR | 101 MHz | CDCl3 | 168.5, 133.8, 132.2, 123.1, 37.8, 30.6, 20.1, 13.6 | null | [(168.5, None, None), (133.8, None, None), (132.2, None, None), (123.1, None, None), (37.8, None, None), (30.6, None, None), (20.1, None, None), (13.6, None, None)] | 12 | 8 | 8 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1CCC(C)C | 5 | 5 | [0.15133554 0.47968754 0.30681348 0.57031254] | [0.32283075 0.48203127 0.84836274 0.58046876] | 1H NMR | 400 MHz | DMSO-d6 | 8.62 (d, J = 9.3 Hz, 1H), 7.70-7.67 (m, 1H), 7.67-7.64 (m, 1H), 7.59-7.52 (m, 2H), 6.41 (d, J = 9.3 Hz, 1H), 3.70-3.60 (m, 1H), 3.13-3.04 (m, 1H), 1.95 (s, 3H), 1.57-1.42 (m, 3H), 0.89 (dd, J = 6.3, 1.7 Hz, 6H) | null | [('d', ['9.3Hz'], '1H', 8.62, 8.62), ('m', [], '1H', 7.7, 7.67), ('m', [], '1H', 7.67, 7.64), ('m', [], '2H', 7.59, 7.52), ('d', ['9.3Hz'], '1H', 6.41, 6.41), ('m', [], '1H', 3.7, 3.6), ('m', [], '1H', 3.13, 3.04), ('s', [], '3H', 1.95, 1.95), ('m', [], '3H', 1.57, 1.42), ('dd', ['6.3Hz', '1.7Hz'], '6H', 0.89, 0.89)] | 20 | 11 | 20 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1CCC(C)C | 5 | 5 | [0.15133554 0.47968754 0.30681348 0.57031254] | [0.32283075 0.48203127 0.84836274 0.58046876] | 13C NMR | 101 MHz | DMSO-d6 | 171.0, 166.7, 143.7, 132.6, 132.4, 129.7, 123.8, 122.9, 63.2, 37.8, 37.0, 25.8, 23.1, 23.0, 22.6 | null | [(171.0, None, None), (166.7, None, None), (143.7, None, None), (132.6, None, None), (132.4, None, None), (129.7, None, None), (123.8, None, None), (122.9, None, None), (63.2, None, None), (37.8, None, None), (37.0, None, None), (25.8, None, None), (23.1, None, None), (23.0, None, None), (22.6, None, None)] | 15 | 14 | 15 |
10.1039_d1qo01832a | CC(C)CCN1C(=O)c2ccccc2C1=O | 5 | 5 | [0.15133554 0.71679695 0.30653734 0.79335939] | [0.18171311 0.72187504 0.84781045 0.84843753] | 1H NMR | 400 MHz | CDCl3 | 7.93-7.83 (m, 2H), 7.78-7.68 (m, 2H), 3.79-3.67 (m, 2H), 1.71-1.52 (m, 3H), 1.06-0.93 (m, 6H) | null | [('m', [], '2H', 7.93, 7.83), ('m', [], '2H', 7.78, 7.68), ('m', [], '2H', 3.79, 3.67), ('m', [], '3H', 1.71, 1.52), ('m', [], '6H', 1.06, 0.93)] | 15 | 6 | 15 |
10.1039_d1qo01832a | CC(C)CCN1C(=O)c2ccccc2C1=O | 5 | 5 | [0.15133554 0.71679695 0.30653734 0.79335939] | [0.18171311 0.72187504 0.84781045 0.84843753] | 13C NMR | 101 MHz | CDCl3 | 168.4, 133.8, 132.2, 123.1, 37.3, 36.5, 25.9, 22.4 | null | [(168.4, None, None), (133.8, None, None), (132.2, None, None), (123.1, None, None), (37.3, None, None), (36.5, None, None), (25.9, None, None), (22.4, None, None)] | 13 | 8 | 8 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1C1CCCCC1 | 6 | 6 | [0.15105939 0.08701172 0.30543268 0.1803711 ] | [0.32476386 0.0932129 0.84836274 0.19160157] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.65 (m, 1H), 7.58-7.52 (m, 1H), 7.48-7.43 (m, 2H), 6.67 (d, J = 9.8 Hz, 1H), 6.02 (d, J = 10.3 Hz, 1H), 4.05-3.93 (m, 1H), 2.13 (s, 3H), 1.97-1.61 (m,7H), 1.47-1.32 (m, 2H), 1.29-1.13 (m, 1H) | null | [('m', [], '1H', 7.7, 7.65), ('m', [], '1H', 7.58, 7.52), ('m', [], '2H', 7.48, 7.43), ('d', ['9.8Hz'], '1H', 6.67, 6.67), ('d', ['10.3Hz'], '1H', 6.02, 6.02), ('m', [], '1H', 4.05, 3.93), ('s', [], '3H', 2.13, 2.13), ('m', [], '7H', 1.97, 1.61), ('m', [], '2H', 1.47, 1.32), ('m', [], '1H', 1.29, 1.13)] | 20 | 11 | 20 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1C1CCCCC1 | 6 | 6 | [0.15105939 0.08701172 0.30543268 0.1803711 ] | [0.32476386 0.0932129 0.84836274 0.19160157] | 13C NMR | 101 MHz | DMSO-d6 | 170.3, 166.9, 144.3, 132.5, 129.6, 123.5, 122.8, 63.0, 52.2, 31.3, 30.5, 26.2, 26.1, 25.6, 23.3 | null | [(170.3, None, None), (166.9, None, None), (144.3, None, None), (132.5, None, None), (129.6, None, None), (123.5, None, None), (122.8, None, None), (63.0, None, None), (52.2, None, None), (31.3, None, None), (30.5, None, None), (26.2, None, None), (26.1, None, None), (25.6, None, None), (23.3, None, None)] | 16 | 14 | 15 |
10.1039_d1qo01832a | O=C1c2ccccc2C(=O)N1C1CCCCC1 | 6 | 6 | [0.15133554 0.31796877 0.30543268 0.38828127] | [0.32531618 0.31562501 0.85001971 0.4136719 ] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.77 (m, 2H), 7.71-7.67 (m, 2H), 4.15-4.06 (m, 1H), 2.28-2.14 (m, 2H), 1.95-1.81 (m, 2H), 1.79-1.64 (m, 3H), 1.46-1.20 (m, 3H) | null | [('m', [], '2H', 7.83, 7.77), ('m', [], '2H', 7.71, 7.67), ('m', [], '1H', 4.15, 4.06), ('m', [], '2H', 2.28, 2.14), ('m', [], '2H', 1.95, 1.81), ('m', [], '3H', 1.79, 1.64), ('m', [], '3H', 1.46, 1.2)] | 15 | 6 | 15 |
10.1039_d1qo01832a | O=C1c2ccccc2C(=O)N1C1CCCCC1 | 6 | 6 | [0.15133554 0.31796877 0.30543268 0.38828127] | [0.32531618 0.31562501 0.85001971 0.4136719 ] | 13C NMR | 101 MHz | CDCl3 | 168.5, 133.7, 132.1, 123.0, 50.9, 29.9, 26.0, 25.1 | null | [(168.5, None, None), (133.7, None, None), (132.1, None, None), (123.0, None, None), (50.9, None, None), (29.9, None, None), (26.0, None, None), (25.1, None, None)] | 14 | 8 | 8 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1Cc1ccccc1 | 6 | 6 | [0.1516117 0.51289067 0.30543268 0.60820315] | [0.32338307 0.51015626 0.84725811 0.63515626] | 1H NMR | 400 MHz | DMSO-d6 | 8.64 (d, J = 9.2 Hz, 1H), 7.75 (d, J = 7.4 Hz, 1H), 7.69-7.63 (m, 1H), 7.61-7.56 (m, 1H), 7.53 (d, J = 7.1 Hz, 1H), 7.35-7.22 (m, 5H), 6.35 (d, J = 9.2 Hz, 1H), 4.77 (d, J = 15.3 Hz, 1H), 4.33 (d, J = 15.3 Hz, 1H), 1.84 (s, 3H) | null | [('d', ['9.2Hz'], '1H', 8.64, 8.64), ('d', ['7.4Hz'], '1H', 7.75, 7.75), ('m', [], '1H', 7.69, 7.63), ('m', [], '1H', 7.61, 7.56), ('d', ['7.1Hz'], '1H', 7.53, 7.53), ('m', [], '5H', 7.35, 7.22), ('d', ['9.2Hz'], '1H', 6.35, 6.35), ('d', ['15.3Hz'], '1H', 4.77, 4.77), ('d', ['15.3Hz'], '1H', 4.33, 4.33), ('s', [], '3H'... | 16 | 11 | 16 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1Cc1ccccc1 | 6 | 6 | [0.1516117 0.51289067 0.30543268 0.60820315] | [0.32338307 0.51015626 0.84725811 0.63515626] | 13C NMR | 126 MHz | CDCl3 | 171.0, 167.6, 142.8, 137.1, 132.3, 131.7, 129.5, 128.6, 128.4, 127.6, 123.3, 123.2, 63.6, 43.9, 23.2 | null | [(171.0, None, None), (167.6, None, None), (142.8, None, None), (137.1, None, None), (132.3, None, None), (131.7, None, None), (129.5, None, None), (128.6, None, None), (128.4, None, None), (127.6, None, None), (123.3, None, None), (123.2, None, None), (63.6, None, None), (43.9, None, None), (23.2, None, None)] | 17 | 15 | 15 |
10.1039_d1qo01832a | Cc1ccc2c(c1)C(=O)N(C)C2=O | 7 | 7 | [0.15078323 0.28554689 0.27947368 0.35976564] | [0.13531829 0.28750001 0.85112439 0.41445314] | 1H NMR | 400 MHz | CDCl3 | 7.73-7.69 (m, 1H), 7.65-7.62 (m, 1H), 7.51-7.46 (m, 1H), 3.18-3.14 (m, 3H), 2.50 (s, 3H) | null | [('m', [], '1H', 7.73, 7.69), ('m', [], '1H', 7.65, 7.62), ('m', [], '1H', 7.51, 7.46), ('m', [], '3H', 3.18, 3.14), ('s', [], '3H', 2.5, 2.5)] | 9 | 5 | 9 |
10.1039_d1qo01832a | Cc1ccc2c(c1)C(=O)N(C)C2=O | 7 | 7 | [0.15078323 0.28554689 0.27947368 0.35976564] | [0.13531829 0.28750001 0.85112439 0.41445314] | 13C NMR | 101 MHz | CDCl3 | 168.7, 168.5, 145.1, 134.4, 132.6, 129.6, 123.7, 123.1, 23.9, 22.0 | null | [(168.7, None, None), (168.5, None, None), (145.1, None, None), (134.4, None, None), (132.6, None, None), (129.6, None, None), (123.7, None, None), (123.1, None, None), (23.9, None, None), (22.0, None, None)] | 10 | 10 | 10 |
10.1039_d1qo01832a | CC(=O)NC1c2ccc(F)cc2C(=O)N1C | 7 | 7 | [0.15326867 0.45507816 0.29300549 0.54335939] | [0.30929893 0.45390628 0.84836274 0.55078129] | 1H NMR | 400 MHz | DMSO-d6 | 8.61 (d, J = 9.1 Hz, 1H), 7.62-7.57 (m, 1H), 7.52-7.44 (m, 2H), 6.32 (d, J = 9.1 Hz, 1H), 2.89 (s, 3H), 1.96 (s, 3H) | null | [('d', ['9.1Hz'], '1H', 8.61, 8.61), ('m', [], '1H', 7.62, 7.57), ('m', [], '2H', 7.52, 7.44), ('d', ['9.1Hz'], '1H', 6.32, 6.32), ('s', [], '3H', 2.89, 2.89), ('s', [], '3H', 1.96, 1.96)] | 11 | 7 | 11 |
10.1039_d1qo01832a | CC(=O)NC1c2ccc(F)cc2C(=O)N1C | 7 | 7 | [0.15326867 0.45507816 0.29300549 0.54335939] | [0.30929893 0.45390628 0.84836274 0.55078129] | 13C NMR | 126 MHz | CDCl3 | 167.6 (d, JC-F = 3.78 Hz), 163.8, 161.8, 136.3 (d, JC-F = 1.26 Hz), 134.9 (d, JC-F = 8.82 Hz), 124.0 (d, JC-F = 8.82 Hz), 118.6 (d, JC-F = 23.94 Hz), 110.3 (d, JC-F = 22.68 Hz), 51.6, 29.6 | null | [(167.6, 'd', 3.78), (163.8, None, None), (161.8, None, None), (136.3, 'd', 1.26), (134.9, 'd', 8.82), (124.0, 'd', 8.82), (118.6, 'd', 23.94), (110.3, 'd', 22.68), (51.6, None, None), (29.6, None, None)] | 11 | 11 | 10 |
10.1039_d1qo01832a | CC(=O)NC1c2ccc(F)cc2C(=O)N1C | 7 | 7 | [0.15326867 0.45507816 0.29300549 0.54335939] | [0.30929893 0.45390628 0.84836274 0.55078129] | 19F NMR | 376 MHz | DMSO-d6 | -112.16--112.17 (m) | null | [([-112.16, -112.17], 'm', None)] | 1 | 1 | 1 |
10.1039_d1qo01832a | CN1C(=O)c2ccc(Br)cc2C1=O | 8 | 8 | [0.15326867 0.28222658 0.29328166 0.3525391 ] | [0.14691699 0.28750001 0.84946742 0.41250001] | 1H NMR | 400 MHz | CDCl3 | 7.99-7.93 (m, 1H), 7.87-7.73 (m, 1H), 7.72-7.69 (m, 1H), 3.18 (s, 3H) | null | [('m', [], '1H', 7.99, 7.93), ('m', [], '1H', 7.87, 7.73), ('m', [], '1H', 7.72, 7.69), ('s', [], '3H', 3.18, 3.18)] | 6 | 4 | 6 |
10.1039_d1qo01832a | CN1C(=O)c2ccc(Br)cc2C1=O | 8 | 8 | [0.15326867 0.28222658 0.29328166 0.3525391 ] | [0.14691699 0.28750001 0.84946742 0.41250001] | 13C NMR | 101 MHz | CDCl3 | 166.8, 166.4, 138.7, 134.8, 134.4, 129.8, 122.2, 118.4, 24.2 | null | [(166.8, None, None), (166.4, None, None), (138.7, None, None), (134.8, None, None), (134.4, None, None), (129.8, None, None), (122.2, None, None), (118.4, None, None), (24.2, None, None)] | 9 | 9 | 9 |
10.1039_d1qo01832a | COc1ccc2c(c1)C(=O)N(C)C2NC(C)=O | 8 | 8 | [0.15271634 0.45390628 0.30929893 0.54375003] | [0.14912627 0.45429688 0.85278131 0.60781255] | 1H NMR | 400 MHz | DMSO-d6 | 8.54 (d, J = 9.1 Hz, 1H), 7.50-7.36 (m, 1H), 7.21-7.12 (m, 2H), 6.25 (d, J = 9.2 Hz, 1H), 3.83 (s, 3H), 2.87 (s, 3H), 1.94 (s, 3H) | null | [('d', ['9.1Hz'], '1H', 8.54, 8.54), ('m', [], '1H', 7.5, 7.36), ('m', [], '2H', 7.21, 7.12), ('d', ['9.2Hz'], '1H', 6.25, 6.25), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 2.87, 2.87), ('s', [], '3H', 1.94, 1.94)] | 14 | 8 | 14 |
10.1039_d1qo01832a | COc1ccc2c(c1)C(=O)N(C)C2NC(C)=O | 8 | 8 | [0.15271634 0.45390628 0.30929893 0.54375003] | [0.14912627 0.45429688 0.85278131 0.60781255] | 13C NMR | 101 MHz | CDCl3 | 171.4, 167.6, 160.8, 134.3, 133.2, 123.8, 119.7, 106.0, 64.7, 55.5, 26.7, 23.3 | null | [(171.4, None, None), (167.6, None, None), (160.8, None, None), (134.3, None, None), (133.2, None, None), (123.8, None, None), (119.7, None, None), (106.0, None, None), (64.7, None, None), (55.5, None, None), (26.7, None, None), (23.3, None, None)] | 12 | 12 | 12 |
10.1039_d1qo01832a | COc1ccc2c(c1)C(=O)N(C)C2=O | 8 | 8 | [0.15133554 0.64531253 0.29935717 0.71562503] | [0.14360308 0.6484375 0.84946742 0.77500006] | 1H NMR | 400 MHz | CDCl3 | 7.74-7.71 (m, 1H), 7.31-7.30 (m, 1H), 7.14-7.11 (m, 1H), 3.90 (s, 3H), 3.14 (s, 3H) | null | [('m', [], '1H', 7.74, 7.71), ('m', [], '1H', 7.31, 7.3), ('m', [], '1H', 7.14, 7.11), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 3.14, 3.14)] | 9 | 5 | 9 |
10.1039_d1qo01832a | COc1ccc2c(c1)C(=O)N(C)C2=O | 8 | 8 | [0.15133554 0.64531253 0.29935717 0.71562503] | [0.14360308 0.6484375 0.84946742 0.77500006] | 13C NMR | 101 MHz | CDCl3 | 168.3, 164.6, 134.8, 124.8, 124.1, 119.5, 108.1, 56.1, 23.9 | null | [(168.3, None, None), (164.6, None, None), (134.8, None, None), (124.8, None, None), (124.1, None, None), (119.5, None, None), (108.1, None, None), (56.1, None, None), (23.9, None, None)] | 10 | 10 | 9 |
10.1039_d1qo01832a | [N+](=O)([O-])c1ccc2c(c1)C(=O)N(C)C2NC(C)=O | 8 | 8 | [0.1516117 0.81562504 0.29714789 0.89687501] | [0.31426979 0.81562504 0.84781045 0.88750003] | 1H NMR | 400 MHz | DMSO-d6 | 8.72 (d, J = 8.9 Hz, 1H), 8.51-8.45 (m, 1H), 8.34 (d, J = 2.1 Hz, 1H), 7.83 (d, J = 8.2 Hz, 1H), 6.45 (d, J = 8.9 Hz, 1H), 2.93 (s, 3H), 1.97 (s, 3H) | null | [('d', ['8.9Hz'], '1H', 8.72, 8.72), ('m', [], '1H', 8.51, 8.45), ('d', ['2.1Hz'], '1H', 8.34, 8.34), ('d', ['8.2Hz'], '1H', 7.83, 7.83), ('d', ['8.9Hz'], '1H', 6.45, 6.45), ('s', [], '3H', 2.93, 2.93), ('s', [], '3H', 1.97, 1.97)] | 11 | 7 | 11 |
10.1039_d1qo01832a | [N+](=O)([O-])c1ccc2c(c1)C(=O)N(C)C2NC(C)=O | 8 | 8 | [0.1516117 0.81562504 0.29714789 0.89687501] | [0.31426979 0.81562504 0.84781045 0.88750003] | 13C NMR | 101 MHz | DMSO-d6 | 171.1, 164.8, 149.9, 149.1, 134.1, 127.5, 125.5, 117.7, 65.2, 27.0, 23.1 | null | [(171.1, None, None), (164.8, None, None), (149.9, None, None), (149.1, None, None), (134.1, None, None), (127.5, None, None), (125.5, None, None), (117.7, None, None), (65.2, None, None), (27.0, None, None), (23.1, None, None)] | 11 | 11 | 11 |
10.1039_d1qo01832a | CC(=O)NC1c2c(Br)cccc2C(=O)N1C | 9 | 9 | [0.15105939 0.20000001 0.26732263 0.28984376] | [0.28389222 0.2044922 0.84836274 0.30214845] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.66 (m, 1H), 7.62-7.58 (m, 1H), 7.39-7.33 (m, 1H), 6.43 (d, J = 9.8 Hz, 1H), 6.27 (d, J = 9.9 Hz, 1H), 2.99 (s, 3H), 2.19 (s, 3H) | null | [('m', [], '1H', 7.7, 7.66), ('m', [], '1H', 7.62, 7.58), ('m', [], '1H', 7.39, 7.33), ('d', ['9.8Hz'], '1H', 6.43, 6.43), ('d', ['9.9Hz'], '1H', 6.27, 6.27), ('s', [], '3H', 2.99, 2.99), ('s', [], '3H', 2.19, 2.19)] | 11 | 7 | 11 |
10.1039_d1qo01832a | CC(=O)NC1c2c(Br)cccc2C(=O)N1C | 9 | 9 | [0.15105939 0.20000001 0.26732263 0.28984376] | [0.28389222 0.2044922 0.84836274 0.30214845] | 13C NMR | 126 MHz | CDCl3 | 171.0, 166.1, 140.9, 135.6, 134.6, 131.3, 122.1, 117.9, 65.3, 26.5, 23.1 | null | [(171.0, None, None), (166.1, None, None), (140.9, None, None), (135.6, None, None), (134.6, None, None), (131.3, None, None), (122.1, None, None), (117.9, None, None), (65.3, None, None), (26.5, None, None), (23.1, None, None)] | 11 | 11 | 11 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1c1ccccc1 | 11 | 11 | [0.15105939 0.08706055 0.30515654 0.18593751] | [0.14581235 0.09296876 0.84836274 0.24765627] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 7.4 Hz, 1H), 7.75-7.69 (m, 2H), 7.69-7.65 (m, 1H), 7.62-7.56 (m, 2H), 7.48-7.41 (m, 2H), 7.31-7.22 (m, 2H), 5.81 (d, J = 10.2 Hz, 1H), 2.02 (s, 3H) | null | [('d', ['7.4Hz'], '1H', 7.9, 7.9), ('m', [], '2H', 7.75, 7.69), ('m', [], '1H', 7.69, 7.65), ('m', [], '2H', 7.62, 7.56), ('m', [], '2H', 7.48, 7.41), ('m', [], '2H', 7.31, 7.22), ('d', ['10.2Hz'], '1H', 5.81, 5.81), ('s', [], '3H', 2.02, 2.02)] | 14 | 10 | 14 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1c1ccccc1 | 11 | 11 | [0.15105939 0.08706055 0.30515654 0.18593751] | [0.14581235 0.09296876 0.84836274 0.24765627] | 13C NMR | 101 MHz | DMSO-d6 | 170.4, 166.2, 143.7, 137.1, 133.4, 132.0, 130.0, 129.1, 125.4, 123.7, 123.5, 123.0, 64.4, 23.0 | null | [(170.4, None, None), (166.2, None, None), (143.7, None, None), (137.1, None, None), (133.4, None, None), (132.0, None, None), (130.0, None, None), (129.1, None, None), (125.4, None, None), (123.7, None, None), (123.5, None, None), (123.0, None, None), (64.4, None, None), (23.0, None, None)] | 16 | 14 | 14 |
10.1039_d1qo01832a | O=C1c2ccccc2C(=O)N1c1ccccc1 | 11 | 11 | [0.15133554 0.28242188 0.30543268 0.36406253] | [0.32283075 0.28750001 0.85057205 0.41328126] | 1H NMR | 400 MHz | DMSO-d6 | 7.96-7.91 (m, 2H), 7.90-7.86 (m, 2H), 7.53-7.47 (m, 2H), 7.44-7.38 (m, 3H) | null | [('m', [], '2H', 7.96, 7.91), ('m', [], '2H', 7.9, 7.86), ('m', [], '2H', 7.53, 7.47), ('m', [], '3H', 7.44, 7.38)] | 9 | 5 | 9 |
10.1039_d1qo01832a | O=C1c2ccccc2C(=O)N1c1ccccc1 | 11 | 11 | [0.15133554 0.28242188 0.30543268 0.36406253] | [0.32283075 0.28750001 0.85057205 0.41328126] | 13C NMR | 101 MHz | CDCl3 | 167.3, 134.4, 131.8, 131.7, 129.1, 128.1, 126.6, 123.8 | null | [(167.3, None, None), (134.4, None, None), (131.8, None, None), (131.7, None, None), (129.1, None, None), (128.1, None, None), (126.6, None, None), (123.8, None, None)] | 14 | 8 | 8 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1c1ccc(C(C)C)cc1 | 11 | 11 | [0.15105939 0.44921879 0.34188579 0.54843752] | [0.35983617 0.45468752 0.85057205 0.55312501] | 1H NMR | 400 MHz | DMSO-d6 | 8.72 (d, J = 9.5 Hz, 1H), 7.80 (d, J = 7.4 Hz, 1H), 7.75-7.69 (m, 1H), 7.65-7.59 (m, 1H), 7.59-7.54 (m, 3H), 7.32-7.28 (m, 2H), 7.08 (d, J = 9.4 Hz, 1H), 2.95-2.87 (m, 1H), 1.81 (s, 3H), 1.23 (d, J = 6.9 Hz, 6H) | null | [('d', ['9.5Hz'], '1H', 8.72, 8.72), ('d', ['7.4Hz'], '1H', 7.8, 7.8), ('m', [], '1H', 7.75, 7.69), ('m', [], '1H', 7.65, 7.59), ('m', [], '3H', 7.59, 7.54), ('m', [], '2H', 7.32, 7.28), ('d', ['9.4Hz'], '1H', 7.08, 7.08), ('m', [], '1H', 2.95, 2.87), ('s', [], '3H', 1.81, 1.81), ('d', ['6.9Hz'], '6H', 1.23, 1.23)] | 20 | 11 | 20 |
10.1039_d1qo01832a | CC(=O)NC1c2ccccc2C(=O)N1c1ccc(C(C)C)cc1 | 11 | 11 | [0.15105939 0.44921879 0.34188579 0.54843752] | [0.35983617 0.45468752 0.85057205 0.55312501] | 13C NMR | 101 MHz | DMSO-d6 | 171.1, 166.5, 146.0, 143.5, 134.4, 133.5, 131.7, 130.1, 127.0, 123.6, 123.5, 123.4, 64.6, 33.4, 24.3, 24.2, 23.0 | null | [(171.1, None, None), (166.5, None, None), (146.0, None, None), (143.5, None, None), (134.4, None, None), (133.5, None, None), (131.7, None, None), (130.1, None, None), (127.0, None, None), (123.6, None, None), (123.5, None, None), (123.4, None, None), (64.6, None, None), (33.4, None, None), (24.3, None, None), (24.2, ... | 19 | 16 | 17 |
10.1039_d1qo01832a | CC(C)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 | 11 | 11 | [0.15188787 0.67968757 0.34354273 0.75000007] | [0.36011232 0.67656253 0.84836274 0.77500006] | 1H NMR | 400 MHz | CDCl3 | 8.00-7.96 (m, 2H), 7.84-7.79 (m, 2H), 7.41-7.35 (m, 4H), 3.05-2.94 (m, 1H), 1.31 (d, J = 6.8 Hz, 6H) | null | [('m', [], '2H', 8.0, 7.96), ('m', [], '2H', 7.84, 7.79), ('m', [], '4H', 7.41, 7.35), ('m', [], '1H', 3.05, 2.94), ('d', ['6.8Hz'], '6H', 1.31, 1.31)] | 15 | 6 | 15 |
10.1039_d1qo01832a | CC(C)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 | 11 | 11 | [0.15188787 0.67968757 0.34354273 0.75000007] | [0.36011232 0.67656253 0.84836274 0.77500006] | 13C NMR | 101 MHz | CDCl3 | 167.4, 148.9, 134.3, 131.8, 129.2, 127.2, 126.4, 123.7, 33.9, 23.9 | null | [(167.4, None, None), (148.9, None, None), (134.3, None, None), (131.8, None, None), (129.2, None, None), (127.2, None, None), (126.4, None, None), (123.7, None, None), (33.9, None, None), (23.9, None, None)] | 17 | 10 | 10 |
10.1039_d1qo01832a | COC(=O)c1ccc(N2C(=O)c3ccccc3C2NC(C)=O)cc1 | 12 | 12 | [0.1509213 0.58789066 0.36618783 0.68632815] | [0.3822051 0.59296879 0.84725811 0.69453129] | 1H NMR | 400 MHz | DMSO-d6 | 8.78 (d, J = 9.2 Hz, 1H), 8.02-7.97 (m, 2H), 7.88-7.81 (m, 3H), 7.77-7.71 (m, 1H), 7.66-7.56 (m, 2H), 7.21 (d, J = 9.4 Hz, 1H), 3.84 (s, 3H), 1.80 (s, 3H) | null | [('d', ['9.2Hz'], '1H', 8.78, 8.78), ('m', [], '2H', 8.02, 7.97), ('m', [], '3H', 7.88, 7.81), ('m', [], '1H', 7.77, 7.71), ('m', [], '2H', 7.66, 7.56), ('d', ['9.4Hz'], '1H', 7.21, 7.21), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 1.8, 1.8)] | 16 | 10 | 16 |
10.1039_d1qo01832a | COC(=O)c1ccc(N2C(=O)c3ccccc3C2NC(C)=O)cc1 | 12 | 12 | [0.1509213 0.58789066 0.36618783 0.68632815] | [0.3822051 0.59296879 0.84725811 0.69453129] | 13C NMR | 101 MHz | DMSO-d6 | 171.2, 166.8, 166.4, 143.3, 141.2, 134.1, 131.2, 130.4, 130.3, 125.9, 123.8, 123.7, 121.8, 64.3, 52.6, 22.9 | null | [(171.2, None, None), (166.8, None, None), (166.4, None, None), (143.3, None, None), (141.2, None, None), (134.1, None, None), (131.2, None, None), (130.4, None, None), (130.3, None, None), (125.9, None, None), (123.8, None, None), (123.7, None, None), (121.8, None, None), (64.3, None, None), (52.6, None, None), (22.9,... | 18 | 16 | 16 |
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