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.202200440 | CC(=O)c1cccc(NCCC#N)c1 | 5 | 5 | [0.11702666 0.48984377 0.31114431 0.5539063 ] | [0.32858458 0.48437504 0.8826287 0.58046877] | 13C NMR | 100 MHz | CDCl3 | 197.5, 145.6, 137.5, 128.8, 118.3, 118.2, 117.3, 110.2, 38.7, 25.9, 17.3 | null | [(197.5, None, None), (145.6, None, None), (137.5, None, None), (128.8, None, None), (118.3, None, None), (118.2, None, None), (117.3, None, None), (110.2, None, None), (38.7, None, None), (25.9, None, None), (17.3, None, None)] | 11 | 11 | 11 |
10.1002_ajoc.202200440 | C(CCNc1ccccc1C(=O)OC)#N | 5 | 5 | [0.11753218 0.74296878 0.2603401 0.82031258] | [0.27196692 0.72968755 0.8826287 0.82578131] | 1H NMR | 400 MHz | CDCl3 | 7.94 (dd, J = 6.6 Hz, 1.4 Hz, 1H), 7.39 (td, J = 7.8 Hz, 1.5 Hz, 1H), 6.65-6.70 (m, 2H), 3.86 (s, 3H), 3.62 (t, J = 7.0 Hz, 2H), 2.67 (t, J = 7.0 Hz, 2H) | null | [('dd', ['6.6Hz', '1.4Hz'], '1H', 7.94, 7.94), ('td', ['7.8Hz', '1.5Hz'], '1H', 7.39, 7.39), ('m', [], '2H', 6.7, 6.65), ('s', [], '3H', 3.86, 3.86), ('t', ['7.0Hz'], '2H', 3.62, 3.62), ('t', ['7.0Hz'], '2H', 2.67, 2.67)] | 12 | 8 | 11 |
10.1002_ajoc.202200440 | C(CCNc1ccccc1C(=O)OC)#N | 5 | 5 | [0.11753218 0.74296878 0.2603401 0.82031258] | [0.27196692 0.72968755 0.8826287 0.82578131] | 13C NMR | 100 MHz | CDCl3 | 169.0, 149.6, 134.9, 132.1, 117.9, 116.1, 111.2, 110.7, 51.8, 38.9, 18.1 | null | [(169.0, None, None), (149.6, None, None), (134.9, None, None), (132.1, None, None), (117.9, None, None), (116.1, None, None), (111.2, None, None), (110.7, None, None), (51.8, None, None), (38.9, None, None), (18.1, None, None)] | 11 | 11 | 11 |
10.1002_ajoc.202200440 | C(#N)CCN(C1C=CC=CC=1)C | 6 | 6 | [0.11601563 0.53671877 0.25882354 0.5929688 ] | [0.27424175 0.53515629 0.8826287 0.61328129] | 1H NMR | 400 MHz | CDCl3 | 7.31 (t, J = 7.4 Hz, 2H), 6.82 (t, J = 7.3 Hz, 1H), 6.75 (d, J = 8.1 Hz, 2H), 3.72 (t, J = 6.9 Hz, 2H), 3.04 (s, 3H), 2.57 (t, J = 6.9 Hz, 2H) | null | [('t', ['7.4Hz'], '2H', 7.31, 7.31), ('t', ['7.3Hz'], '1H', 6.82, 6.82), ('d', ['8.1Hz'], '2H', 6.75, 6.75), ('t', ['6.9Hz'], '2H', 3.72, 3.72), ('s', [], '3H', 3.04, 3.04), ('t', ['6.9Hz'], '2H', 2.57, 2.57)] | 12 | 6 | 12 |
10.1002_ajoc.202200440 | C(#N)CCN(C1C=CC=CC=1)C | 6 | 6 | [0.11601563 0.53671877 0.25882354 0.5929688 ] | [0.27424175 0.53515629 0.8826287 0.61328129] | 13C NMR | 100 MHz | CDCl3 | 147.7, 129.5, 118.5, 117.7, 112.6, 48.9, 38.6, 15.2 | null | [(147.7, None, None), (129.5, None, None), (118.5, None, None), (117.7, None, None), (112.6, None, None), (48.9, None, None), (38.6, None, None), (15.2, None, None)] | 10 | 8 | 8 |
10.1002_ajoc.202200440 | S(CCNc1ccccc1C)(c1ccccc1)(=O)=O | 6 | 6 | [0.1167739 0.82968756 0.29800093 0.89843758] | [0.31316638 0.86406253 0.88363977 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 7.5 Hz, 2H ), 7.69 (t, J = 7.4 Hz, 1H), 7.58 (t, J = 7.8 Hz, 2H), 7.10 (m, 2H), 6.71 (t, J = 7.4 Hz, 1H), 6.49 (d, J = 8.0 Hz, 1H), 4.20 (br s,1H), 3.63 (t, J = 5.9 Hz, 1H), 3.43 (t, J = 6.4 Hz, 2H), 2.12 (s, 3H) | null | [('d', ['7.5Hz'], '2H', 7.94, 7.94), ('t', ['7.4Hz'], '1H', 7.69, 7.69), ('t', ['7.8Hz'], '2H', 7.58, 7.58), ('m', [], '2H', 7.1, 7.1), ('t', ['7.4Hz'], '1H', 6.71, 6.71), ('d', ['8.0Hz'], '1H', 6.49, 6.49), ('brs', [], '1H', 4.2, 4.2), ('t', ['5.9Hz'], '1H', 3.63, 3.63), ('t', ['6.4Hz'], '2H', 3.43, 3.43), ('s', [], '... | 17 | 11 | 16 |
10.1002_ajoc.202200440 | S(CCNc1ccccc1C)(c1ccccc1)(=O)=O | 6 | 6 | [0.1167739 0.82968756 0.29800093 0.89843758] | [0.31316638 0.86406253 0.88363977 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 144.7, 139.0, 134.1, 130.4, 129.5, 128.0, 127.1, 122.9, 117.9, 109.4, 54.9, 37.6, 17.4 | null | [(144.7, None, None), (139.0, None, None), (134.1, None, None), (130.4, None, None), (129.5, None, None), (128.0, None, None), (127.1, None, None), (122.9, None, None), (117.9, None, None), (109.4, None, None), (54.9, None, None), (37.6, None, None), (17.4, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202200440 | S(CCNc1cc(C)cc(C)c1)(c1ccccc1)(=O)=O | 7 | 7 | [0.12663144 0.22539064 0.32706803 0.30273439] | [0.34172796 0.21875002 0.88363977 0.31484377] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 7.5 Hz, 2H), 7.69 (t, J = 7.4 Hz, 1H), 7.59 (t, J = 7.5 Hz, 2H), 6.41 (s, 1H), 6.15 (s, 2H), 4.05 (s, 1H), 3.57 (t, J = 6.2 Hz, 2H), 3.37 (t, J = 6.3 Hz, 2H), 2.21 (s, 6H) | null | [('d', ['7.5Hz'], '2H', 7.93, 7.93), ('t', ['7.4Hz'], '1H', 7.69, 7.69), ('t', ['7.5Hz'], '2H', 7.59, 7.59), ('s', [], '1H', 6.41, 6.41), ('s', [], '2H', 6.15, 6.15), ('s', [], '1H', 4.05, 4.05), ('t', ['6.2Hz'], '2H', 3.57, 3.57), ('t', ['6.3Hz'], '2H', 3.37, 3.37), ('s', [], '6H', 2.21, 2.21)] | 19 | 9 | 19 |
10.1002_ajoc.202200440 | S(CCNc1cc(C)cc(C)c1)(c1ccccc1)(=O)=O | 7 | 7 | [0.12663144 0.22539064 0.32706803 0.30273439] | [0.34172796 0.21875002 0.88363977 0.31484377] | 13C NMR | 100 MHz | CDCl3 | 146.6, 139.2, 139.1, 134.0, 129.6, 128.1, 120.5, 111.2, 54.9, 37.8, 21.5 | null | [(146.6, None, None), (139.2, None, None), (139.1, None, None), (134.0, None, None), (129.6, None, None), (128.1, None, None), (120.5, None, None), (111.2, None, None), (54.9, None, None), (37.8, None, None), (21.5, None, None)] | 16 | 11 | 11 |
10.1002_ajoc.202200440 | S(CCNc1ccc(F)cc1)(c1ccccc1)(=O)=O | 7 | 7 | [0.12840074 0.79804692 0.3313649 0.85781252] | [0.34728862 0.79492195 0.88212326 0.87031255] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 7.3 Hz, 2H), 7.67 (t, J = 7.4 Hz, 1H), 7.57 (t, J = 7.9 Hz, 2H), 6.86 (t, J = 8.7 Hz, 2H), 6.46-6.49 (m, 2H), 3.54 (t, J = 5.9 Hz, 2H), 3.35 (t, J = 6.4 Hz, 2H) | null | [('d', ['7.3Hz'], '2H', 7.9, 7.9), ('t', ['7.4Hz'], '1H', 7.67, 7.67), ('t', ['7.9Hz'], '2H', 7.57, 7.57), ('t', ['8.7Hz'], '2H', 6.86, 6.86), ('m', [], '2H', 6.49, 6.46), ('t', ['5.9Hz'], '2H', 3.54, 3.54), ('t', ['6.4Hz'], '2H', 3.35, 3.35)] | 14 | 8 | 13 |
10.1002_ajoc.202200440 | S(CCNc1ccc(Br)cc1)(c1ccccc1)(=O)=O | 8 | 8 | [0.12435663 0.18125 0.33818937 0.24335938] | [0.35057447 0.17871096 0.8826287 0.25449221] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 7.5 Hz, 2H), 7.68 (t, J = 7.5 Hz, 1H), 7.58 (t, J = 7.5 Hz, 2H), 7.57 (d, J = 7.5 Hz, 2H), 6.40 (d, J = 8.7 Hz, 2H), 4.26 (s, 1H), 3.55 (q, J = 6.2 Hz, 2H), 3.34 (t, J = 6.0 Hz, 2H) | null | [('d', ['7.5Hz'], '2H', 7.9, 7.9), ('t', ['7.5Hz'], '1H', 7.68, 7.68), ('t', ['7.5Hz'], '2H', 7.58, 7.58), ('d', ['7.5Hz'], '2H', 7.57, 7.57), ('d', ['8.7Hz'], '2H', 6.4, 6.4), ('s', [], '1H', 4.26, 4.26), ('q', ['6.2Hz'], '2H', 3.55, 3.55), ('t', ['6.0Hz'], '2H', 3.34, 3.34)] | 14 | 8 | 14 |
10.1002_ajoc.202200440 | S(CCNc1ccc(Br)cc1)(c1ccccc1)(=O)=O | 8 | 8 | [0.12435663 0.18125 0.33818937 0.24335938] | [0.35057447 0.17871096 0.8826287 0.25449221] | 13C NMR | 100 MHz | CDCl3 | 145.7, 139.0, 134.2, 132.2, 129.6, 128.0, 114.7, 110.1, 54.6, 37.8 | null | [(145.7, None, None), (139.0, None, None), (134.2, None, None), (132.2, None, None), (129.6, None, None), (128.0, None, None), (114.7, None, None), (110.1, None, None), (54.6, None, None), (37.8, None, None)] | 14 | 10 | 10 |
10.1002_ajoc.202200440 | S(CCNc1cccc(Cl)c1)(c1ccccc1)(=O)=O | 8 | 8 | [0.11879597 0.3433594 0.33060665 0.40117191] | [0.11525736 0.56406252 0.58538604 0.58125005] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 7.7 Hz, 2H), 7.66 (t, J = 7.4 Hz, 1H), 7.57 (t, J = 7.6 Hz, 2H), 7.22 (t, J = 8.2 Hz, 1H), 6.94 (d, J = 7.6 Hz, 1H), 6.67 (s, 2H), 4.53 (t, J = 5.8 Hz, 1H), 3.58 (t, J = 6.2 Hz, 2H), 3.38 (t, J = 6.0 Hz, 2H) | null | [('d', ['7.7Hz'], '2H', 7.9, 7.9), ('t', ['7.4Hz'], '1H', 7.66, 7.66), ('t', ['7.6Hz'], '2H', 7.57, 7.57), ('t', ['8.2Hz'], '1H', 7.22, 7.22), ('d', ['7.6Hz'], '1H', 6.94, 6.94), ('s', [], '2H', 6.67, 6.67), ('t', ['5.8Hz'], '1H', 4.53, 4.53), ('t', ['6.2Hz'], '2H', 3.58, 3.58), ('t', ['6.0Hz'], '2H', 3.38, 3.38)] | 14 | 10 | 14 |
10.1002_ajoc.202200440 | S(CCNc1cccc(Cl)c1)(c1ccccc1)(=O)=O | 8 | 8 | [0.11879597 0.3433594 0.33060665 0.40117191] | [0.11525736 0.56406252 0.58538604 0.58125005] | 13C NMR | 100 MHz | CDCl3 | 146.9, 138.8, 134.2, 131.6 (q, JC-F = 31.7 Hz), 129.9, 129.6, 127.9, 124.2 (q, JC-F = 270.6 Hz), 116.0, 114.6 (q, JC-F = 3.7 Hz), 109.0 (q, JC-F = 3.9 Hz), 54.5, 37.5 | null | [(146.9, None, None), (138.8, None, None), (134.2, None, None), (131.6, 'q', 31.7), (129.9, None, None), (129.6, None, None), (127.9, None, None), (124.2, 'q', 270.6), (116.0, None, None), (114.6, 'q', 3.7), (109.0, 'q', 3.9), (54.5, None, None), (37.5, None, None)] | 14 | 12 | 13 |
10.1002_ajoc.202200440 | S(CCNc1cccc([N+](=O)[O-])c1)(c1ccccc1)(=O)=O | 9 | 9 | [0.1185432 0.09267579 0.34248624 0.14951172] | [0.35790442 0.09277345 0.88060666 0.16914063] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 7.4 Hz, 2H), 7.71 (t, J = 7.5 Hz, 1H), 7.60 (t, J = 7.5 Hz, 2H), 7.54 (dd, J = 8.1 Hz, 1.4 Hz, 1H), 7.28-7.30 (m, 2H), 6.85 (dd, J = 8.2 Hz, 1.9 Hz, 1H), 4.80 (t, J = 5.9 Hz, 1H), 3.65 (q, J = 6.3 Hz, 2H), 3.43 (t, J = 5.8 Hz, 2H) | null | [('d', ['7.4Hz'], '2H', 7.94, 7.94), ('t', ['7.5Hz'], '1H', 7.71, 7.71), ('t', ['7.5Hz'], '2H', 7.6, 7.6), ('dd', ['8.1Hz', '1.4Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 7.3, 7.28), ('dd', ['8.2Hz', '1.9Hz'], '1H', 6.85, 6.85), ('t', ['5.9Hz'], '1H', 4.8, 4.8), ('q', ['6.3Hz'], '2H', 3.65, 3.65), ('t', ['5.8Hz'], '2H', ... | 14 | 10 | 14 |
10.1002_ajoc.202200440 | S(CCNc1cccc([N+](=O)[O-])c1)(c1ccccc1)(=O)=O | 9 | 9 | [0.1185432 0.09267579 0.34248624 0.14951172] | [0.35790442 0.09277345 0.88060666 0.16914063] | 13C NMR | 100 MHz | CDCl3 | 149.4, 147.7, 138.8, 134.3, 130.0, 129.7, 128.0, 119.2, 112.8, 106.4, 54.5, 37.6 | null | [(149.4, None, None), (147.7, None, None), (138.8, None, None), (134.3, None, None), (130.0, None, None), (129.7, None, None), (128.0, None, None), (119.2, None, None), (112.8, None, None), (106.4, None, None), (54.5, None, None), (37.6, None, None)] | 14 | 12 | 12 |
10.1002_ajoc.202200440 | COC(=O)CC(C(=O)OC)Nc1ccc(F)cc1 | 10 | 10 | [0.12663144 0.54882816 0.34046417 0.61132816] | [0.3445083 0.54921877 0.88060666 0.62578128] | 13C NMR | 100 MHz | CDCl3 | 172.9, 171.0, 156.6 (d, JC-F = 235.2 Hz), 142.7, 115.8 (d, JC-F = 22.3 Hz), 115.1 (d, JC-F = 7.5 Hz), 54.4, 52.6, 52.0, 37.3 | null | [(172.9, None, None), (171.0, None, None), (156.6, 'd', 235.2), (142.7, None, None), (115.8, 'd', 22.3), (115.1, 'd', 7.5), (54.4, None, None), (52.6, None, None), (52.0, None, None), (37.3, None, None)] | 12 | 10 | 10 |
10.1002_ajoc.202200440 | [N+](c1cccc(NC(CC(OC)=O)C(OC)=O)c1)(=O)[O-] | 11 | 11 | [0.12031251 0.24296876 0.35487134 0.30703127] | [0.36599268 0.23867189 0.88161773 0.31445314] | 1H NMR | 400 MHz | CDCl3 | 7.57 (dd, J = 8.1 Hz, 1.4 Hz, 1H), 7.45 (t, J = 2.1 Hz, 1H), 7.29 (t, J = 8.1 Hz, 1H), 6.94 (dd, J = 6.1 Hz, 1.9 Hz, 1H), 4.93 (d, J = 8.1 Hz, 1H), 4.49 (q, J = 6.2 Hz, 1H), 3.77 (s, 3H), 3.71 (s, 3H), 2.93 (t, J = 4.9 Hz, 2H) | null | [('dd', ['8.1Hz', '1.4Hz'], '1H', 7.57, 7.57), ('t', ['2.1Hz'], '1H', 7.45, 7.45), ('t', ['8.1Hz'], '1H', 7.29, 7.29), ('dd', ['6.1Hz', '1.9Hz'], '1H', 6.94, 6.94), ('d', ['8.1Hz'], '1H', 4.93, 4.93), ('q', ['6.2Hz'], '1H', 4.49, 4.49), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 3.71, 3.71), ('t', ['4.9Hz'], '2H', 2.... | 14 | 9 | 14 |
10.1002_ajoc.202200440 | [N+](c1cccc(NC(CC(OC)=O)C(OC)=O)c1)(=O)[O-] | 11 | 11 | [0.12031251 0.24296876 0.35487134 0.30703127] | [0.36599268 0.23867189 0.88161773 0.31445314] | 13C NMR | 100 MHz | CDCl3 | 172.1, 170.9, 149.5, 147.4, 10.1, 119.7, 113.4, 107.4, 53.0, 53.0, 52.3, 36.9 | null | [(172.1, None, None), (170.9, None, None), (149.5, None, None), (147.4, None, None), (10.1, None, None), (119.7, None, None), (113.4, None, None), (107.4, None, None), (53.0, None, None), (53.0, None, None), (52.3, None, None), (36.9, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.4c02295 | CN1c2ccccc2N(C)C1c1ccccc1 | 2 | 2 | [0.10915214 0.45078127 0.22230859 0.49765627] | [0.20932909 0.43593751 0.92182129 0.51328127] | 1H NMR | 400 MHz | DMSO-d6 | 7.52-7.58 (m, 2H), 7.41-7.48 (m, 3H), 6.59-6.65 (m, 2H), 6.43-6.48 (m, 2H), 4.87 (s, 1H), 2.48 (s, 6H) | null | [('m', [], '2H', 7.58, 7.52), ('m', [], '3H', 7.48, 7.41), ('m', [], '2H', 6.65, 6.59), ('m', [], '2H', 6.48, 6.43), ('s', [], '1H', 4.87, 4.87), ('s', [], '6H', 2.48, 2.48)] | 16 | 7 | 16 |
10.1021_acs.orglett.4c02295 | CN1c2ccccc2N(C)C1c1ccccc1 | 2 | 2 | [0.10915214 0.45078127 0.22230859 0.49765627] | [0.20932909 0.43593751 0.92182129 0.51328127] | 13C NMR | 100 MHz | DMSO-d6 | 141.8, 138.7, 129.2, 128.5, 128.3, 118.9, 105.6, 93.1, 32.9 | null | [(141.8, None, None), (138.7, None, None), (129.2, None, None), (128.5, None, None), (128.3, None, None), (118.9, None, None), (105.6, None, None), (93.1, None, None), (32.9, None, None)] | 15 | 9 | 9 |
10.1021_acs.orglett.4c02295 | Cc1ccc(C2N(C)c3ccccc3N2C)cc1 | 2 | 2 | [0.09389432 0.57890628 0.2374974 0.62578128] | [0.26566569 0.56406252 0.9190597 0.64218756] | 1H NMR | 400 MHz | DMSO-d6 | 7.40-7.46 (m, 2H), 7.22-7.28 (m, 2H), 6.58-6.64 (m, 2H), 6.41-6.47 (m, 2H), 4.82 (s, 1H), 2.46 (s, 6H), 2.35 (s, 3H) | null | [('m', [], '2H', 7.46, 7.4), ('m', [], '2H', 7.28, 7.22), ('m', [], '2H', 6.64, 6.58), ('m', [], '2H', 6.47, 6.41), ('s', [], '1H', 4.82, 4.82), ('s', [], '6H', 2.46, 2.46), ('s', [], '3H', 2.35, 2.35)] | 18 | 7 | 18 |
10.1021_acs.orglett.4c02295 | Cc1ccc(C2N(C)c3ccccc3N2C)cc1 | 2 | 2 | [0.09389432 0.57890628 0.2374974 0.62578128] | [0.26566569 0.56406252 0.9190597 0.64218756] | 13C NMR | 100 MHz | DMSO-d6 | 141.8, 138.5, 135.7, 128.9, 128.4, 118.8, 105.6, 92.9, 32.9, 20.7 | null | [(141.8, None, None), (138.5, None, None), (135.7, None, None), (128.9, None, None), (128.4, None, None), (118.8, None, None), (105.6, None, None), (92.9, None, None), (32.9, None, None), (20.7, None, None)] | 16 | 10 | 10 |
10.1021_acs.orglett.4c02295 | Cc1cccc(C2N(C)c3ccccc3N2C)c1 | 2 | 2 | [0.10204103 0.70703132 0.23017915 0.75546881] | [0.07587489 0.69296881 0.92126895 0.79140626] | 1H NMR | 400 MHz | DMSO-d6 | 7.35-7.39 (m, 1H), 7.30-7.34 (m, 2H), 7.22-7.27 (m, 1H), 6.58-6.64 (m, 2H), 6.41-6.47 (m, 2H), 4.83 (s, 1H), 2.47 (s, 6H), 2.35 (s, 3H) | null | [('m', [], '1H', 7.39, 7.35), ('m', [], '2H', 7.34, 7.3), ('m', [], '1H', 7.27, 7.22), ('m', [], '2H', 6.64, 6.58), ('m', [], '2H', 6.47, 6.41), ('s', [], '1H', 4.83, 4.83), ('s', [], '6H', 2.47, 2.47), ('s', [], '3H', 2.35, 2.35)] | 18 | 9 | 18 |
10.1021_acs.orglett.4c02295 | Cc1cccc(C2N(C)c3ccccc3N2C)c1 | 2 | 2 | [0.10204103 0.70703132 0.23017915 0.75546881] | [0.07587489 0.69296881 0.92126895 0.79140626] | 13C NMR | 100 MHz | DMSO-d6 | 141.8, 138.7, 137.6, 129.8, 128.9, 128.2, 125.7, 118.9, 105.6, 93.1, 33.0, 20.9 | null | [(141.8, None, None), (138.7, None, None), (137.6, None, None), (129.8, None, None), (128.9, None, None), (128.2, None, None), (125.7, None, None), (118.9, None, None), (105.6, None, None), (93.1, None, None), (33.0, None, None), (20.9, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.4c02295 | Cc1ccccc1C1N(C)c2ccccc2N1C | 2 | 2 | [0.10963542 0.85312506 0.22313707 0.90312503] | [0.26980809 0.84296879 0.92126895 0.91953131] | 1H NMR | 400 MHz | DMSO-d6 | 7.47-7.54 (m, 1H), 7.20-7.33 (m, 3H), 6.57-6.63 (m, 2H), 6.40-6.46 (m, 2H), 5.18 (s, 1H), 2.47 (s, 6H), 2.40 (s, 3H) | null | [('m', [], '1H', 7.54, 7.47), ('m', [], '3H', 7.33, 7.2), ('m', [], '2H', 6.63, 6.57), ('m', [], '2H', 6.46, 6.4), ('s', [], '1H', 5.18, 5.18), ('s', [], '6H', 2.47, 2.47), ('s', [], '3H', 2.4, 2.4)] | 18 | 9 | 18 |
10.1021_acs.orglett.4c02295 | Cc1ccccc1C1N(C)c2ccccc2N1C | 2 | 2 | [0.10963542 0.85312506 0.22313707 0.90312503] | [0.26980809 0.84296879 0.92126895 0.91953131] | 13C NMR | 100 MHz | DMSO-d6 | 141.9, 138.0, 135.7, 130.9, 129.7, 128.6, 125.7, 118.8, 105.5, 32.9, 18.6 | null | [(141.9, None, None), (138.0, None, None), (135.7, None, None), (130.9, None, None), (129.7, None, None), (128.6, None, None), (125.7, None, None), (118.8, None, None), (105.5, None, None), (32.9, None, None), (18.6, None, None)] | 16 | 12 | 11 |
10.1021_acs.orglett.4c02295 | COc1ccc(C2N(C)c3ccccc3N2C)cc1 | 3 | 3 | [0.08961384 0.10820313 0.243711 0.15585938] | [0.26953192 0.09453125 0.92016427 0.17128908] | 1H NMR | 400 MHz | DMSO-d6 | 7.44-7.49 (m, 2H), 6.97-7.02 (m, 2H), 6.57-6.63 (m, 2H), 6.40-6.46 (m, 2H), 4.80 (s, 1H), 3.79 (s, 3H), 2.46 (s, 6H) | null | [('m', [], '2H', 7.49, 7.44), ('m', [], '2H', 7.02, 6.97), ('m', [], '2H', 6.63, 6.57), ('m', [], '2H', 6.46, 6.4), ('s', [], '1H', 4.8, 4.8), ('s', [], '3H', 3.79, 3.79), ('s', [], '6H', 2.46, 2.46)] | 18 | 7 | 18 |
10.1021_acs.orglett.4c02295 | COc1ccc(C2N(C)c3ccccc3N2C)cc1 | 3 | 3 | [0.08961384 0.10820313 0.243711 0.15585938] | [0.26953192 0.09453125 0.92016427 0.17128908] | 13C NMR | 100 MHz | DMSO-d6 | 159.9, 141.8, 130.4, 129.7, 118.8, 113.7, 105.6, 92.7, 55.0, 32.8 | null | [(159.9, None, None), (141.8, None, None), (130.4, None, None), (129.7, None, None), (118.8, None, None), (113.7, None, None), (105.6, None, None), (92.7, None, None), (55.0, None, None), (32.8, None, None)] | 16 | 10 | 10 |
10.1021_acs.orglett.4c02295 | C(F)(F)(F)c1ccc(C2N(C)c3ccccc3N2C)cc1 | 3 | 3 | [0.091616 0.23691408 0.240259 0.28378908] | [0.26870343 0.22207033 0.92126895 0.30039065] | 1H NMR | 400 MHz | DMSO-d6 | 7.76-7.85 (m, 4H), 6.61-6.67 (m, 2H), 6.45-6.51 (m, 2H), 5.02 (s, 1H), 2.50 (s, 6H) | null | [('m', [], '4H', 7.85, 7.76), ('m', [], '2H', 6.67, 6.61), ('m', [], '2H', 6.51, 6.45), ('s', [], '1H', 5.02, 5.02), ('s', [], '6H', 2.5, 2.5)] | 15 | 6 | 15 |
10.1021_acs.orglett.4c02295 | C(F)(F)(F)c1ccc(C2N(C)c3ccccc3N2C)cc1 | 3 | 3 | [0.091616 0.23691408 0.240259 0.28378908] | [0.26870343 0.22207033 0.92126895 0.30039065] | 13C NMR | 100 MHz | DMSO-d6 | 143.6, 141.7, 129.6 (q, J = 31.6 Hz), 129.4, 125.3 (q, J = 2.9 Hz), 124.1 (q, J = 270.2 Hz), 119.1, 105.8, 92.2, 33.1 | null | [(143.6, None, None), (141.7, None, None), (129.6, 'q', 31.6), (129.4, None, None), (125.3, 'q', 2.9), (124.1, 'q', 270.2), (119.1, None, None), (105.8, None, None), (92.2, None, None), (33.1, None, None)] | 16 | 10 | 10 |
10.1021_acs.orglett.4c02295 | c1(-c2ccc(C3N(C)c4ccccc4N3C)cc2)ccccc1 | 3 | 3 | [0.09444664 0.36562501 0.23694506 0.41171877] | [0.26953192 0.35078126 0.92237353 0.44570314] | 1H NMR | 400 MHz | DMSO-d6 | 7.69-7.77 (m, 4H), 7.61-7.66 (m, 2H), 7.46-7.52 (m, 2H), 7.36-7.42 (m, 1H), 6.60-6.66 (m, 2H), 6.44-6.50 (m, 2H), 4.94 (s, 1H), 2.52 (s, 6H) | null | [('m', [], '4H', 7.77, 7.69), ('m', [], '2H', 7.66, 7.61), ('m', [], '2H', 7.52, 7.46), ('m', [], '1H', 7.42, 7.36), ('m', [], '2H', 6.66, 6.6), ('m', [], '2H', 6.5, 6.44), ('s', [], '1H', 4.94, 4.94), ('s', [], '6H', 2.52, 2.52)] | 20 | 9 | 20 |
10.1021_acs.orglett.4c02295 | CC(=O)Nc1ccc(C2N(C)c3ccccc3N2C)cc1 | 3 | 3 | [0.07987921 0.51093754 0.25213385 0.56406252] | [0.1811608 0.50039064 0.92126895 0.57812504] | 1H NMR | 400 MHz | DMSO-d6 | 10.0 (brs, 1H), 7.61-7.67 (m, 2H), 7.43-7.48 (m, 2H), 6.58-6.64 (m, 2H), 6.41-6.47 (m, 2H), 4.80 (s, 1H), 2.46 (s, 6H), 2.06 (s, 3H) | null | [('brs', [], '1H', 10.0, 10.0), ('m', [], '2H', 7.67, 7.61), ('m', [], '2H', 7.48, 7.43), ('m', [], '2H', 6.64, 6.58), ('m', [], '2H', 6.47, 6.41), ('s', [], '1H', 4.8, 4.8), ('s', [], '6H', 2.46, 2.46), ('s', [], '3H', 2.06, 2.06)] | 19 | 8 | 19 |
10.1021_acs.orglett.4c02295 | CC(=O)Nc1ccc(C2N(C)c3ccccc3N2C)cc1 | 3 | 3 | [0.07987921 0.51093754 0.25213385 0.56406252] | [0.1811608 0.50039064 0.92126895 0.57812504] | 13C NMR | 100 MHz | DMSO-d6 | 168.3, 141.8, 140.1, 132.9, 128.9, 118.9, 118.7, 105.6, 92.8, 32.9, 23.9 | null | [(168.3, None, None), (141.8, None, None), (140.1, None, None), (132.9, None, None), (128.9, None, None), (118.9, None, None), (118.7, None, None), (105.6, None, None), (92.8, None, None), (32.9, None, None), (23.9, None, None)] | 17 | 11 | 11 |
10.1021_acs.orglett.4c02295 | CN1c2ccccc2N(C)C1c1ccc(Cl)cc1 | 4 | 4 | [0.09568935 0.39140628 0.23625466 0.43828128] | [0.26980809 0.37656252 0.92347821 0.45429688] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.56 (m, 2H), 7.36-7.43 (m, 2H), 6.70-6.76 (m, 2H), 6.41-6.48 (m, 2H), 4.86 (s, 1H), 2.55 (s, 6H) | null | [('m', [], '2H', 7.56, 7.49), ('m', [], '2H', 7.43, 7.36), ('m', [], '2H', 6.76, 6.7), ('m', [], '2H', 6.48, 6.41), ('s', [], '1H', 4.86, 4.86), ('s', [], '6H', 2.55, 2.55)] | 15 | 6 | 15 |
10.1021_acs.orglett.4c02295 | CN1c2ccccc2N(C)C1c1ccc(Cl)cc1 | 4 | 4 | [0.09568935 0.39140628 0.23625466 0.43828128] | [0.26980809 0.37656252 0.92347821 0.45429688] | 13C NMR | 100 MHz | CDCl3 | 142.0, 137.9, 135.2, 130.3, 128.8, 119.6, 106.0, 93.5, 33.3 | null | [(142.0, None, None), (137.9, None, None), (135.2, None, None), (130.3, None, None), (128.8, None, None), (119.6, None, None), (106.0, None, None), (93.5, None, None), (33.3, None, None)] | 15 | 9 | 9 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccccc1)c1ccccc1 | 10 | 10 | [0.11184469 0.1491211 0.23666892 0.1975586 ] | [0.07573681 0.11562501 0.35514144 0.12812501] | 1H NMR | 400 MHz | CDCl3 | 7.94-7.98 (m, 2H), 7.56 (t, J = 7.2 Hz, 1H), 7.45 (t, J = 7.2 Hz, 2H), 7.27-7.40 (m, 5H), 4.31 (dd, J = 10.0, 4.4 Hz, 1H), 3.91 (dd, J = 18.0, 10.0 Hz, 1H), 3.29 (dd, J = 18.0, 4.4 Hz, 1H) | null | [('m', [], '2H', 7.98, 7.94), ('t', ['7.2Hz'], '1H', 7.56, 7.56), ('t', ['7.2Hz'], '2H', 7.45, 7.45), ('m', [], '5H', 7.4, 7.27), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.31, 4.31), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.91, 3.91), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.29, 3.29)] | 14 | 9 | 13 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccccc1)c1ccccc1 | 10 | 10 | [0.11184469 0.1491211 0.23666892 0.1975586 ] | [0.07573681 0.11562501 0.35514144 0.12812501] | 13C NMR | 100 MHz | CDCl3 | 197.6, 178.0, 137.9, 136.4, 133.5, 129.1, 128.8, 128.2, 128.1, 127.9, 46.3, 42.5 | null | [(197.6, None, None), (178.0, None, None), (137.9, None, None), (136.4, None, None), (133.5, None, None), (129.1, None, None), (128.8, None, None), (128.2, None, None), (128.1, None, None), (127.9, None, None), (46.3, None, None), (42.5, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.4c02295 | Cc1ccc(C(CC(=O)c2ccccc2)C(=O)O)cc1 | 10 | 10 | [0.09665592 0.33984379 0.24881994 0.39218752] | [0.28389222 0.32851564 0.92347821 0.40664064] | 1H NMR | 400 MHz | CDCl3 | 7.90-8.01 (m, 2H), 7.52-7.60 (m, 1H), 7.38-7.51 (m, 2H), 7.22-7.30 (m, 2H), 7.12-7.19 (m, 2H), 4.28 (dd, J = 10.0, 4.4 Hz, 1H), 3.89 (dd, J = 18.0, 10.0 Hz, 1H), 3.27 (dd, J = 18.0, 4.4 Hz, 1H), 2.34 (s, 3H) | null | [('m', [], '2H', 8.01, 7.9), ('m', [], '1H', 7.6, 7.52), ('m', [], '2H', 7.51, 7.38), ('m', [], '2H', 7.3, 7.22), ('m', [], '2H', 7.19, 7.12), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.28, 4.28), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.89, 3.89), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.27, 3.27), ('s', [], '3H', 2.34, 2.34)] | 16 | 9 | 15 |
10.1021_acs.orglett.4c02295 | Cc1ccc(C(CC(=O)c2ccccc2)C(=O)O)cc1 | 10 | 10 | [0.09665592 0.33984379 0.24881994 0.39218752] | [0.28389222 0.32851564 0.92347821 0.40664064] | 13C NMR | 100 MHz | CDCl3 | 197.6, 178.2, 137.7, 136.4, 134.8, 133.5, 129.8, 128.8, 128.2, 128.0, 45.8, 42.5, 21.2 | null | [(197.6, None, None), (178.2, None, None), (137.7, None, None), (136.4, None, None), (134.8, None, None), (133.5, None, None), (129.8, None, None), (128.8, None, None), (128.2, None, None), (128.0, None, None), (45.8, None, None), (42.5, None, None), (21.2, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.4c02295 | Cc1cccc(C(CC(=O)c2ccccc2)C(=O)O)c1 | 10 | 10 | [0.09748439 0.55546878 0.24909611 0.6039063 ] | [0.27947368 0.54296879 0.92016427 0.62031254] | 1H NMR | 400 MHz | CDCl3 | 7.90-8.01 (m, 2H), 7.51-7.59 (m, 1H), 7.39-7.43 (m, 2H), 7.20-7.24 (m, 1H), 7.06-7.19 (m, 3H), 4.27 (dd, J = 10.4, 4.4 Hz, 1H), 3.90 (dd, J = 18.0, 10.4 Hz, 1H), 3.26 (dd, J = 18.0, 4.4 Hz, 1H), 2.34 (s, 3H) | null | [('m', [], '2H', 8.01, 7.9), ('m', [], '1H', 7.59, 7.51), ('m', [], '2H', 7.43, 7.39), ('m', [], '1H', 7.24, 7.2), ('m', [], '3H', 7.19, 7.06), ('dd', ['10.4Hz', '4.4Hz'], '1H', 4.27, 4.27), ('dd', ['18.0Hz', '10.4Hz'], '1H', 3.9, 3.9), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.26, 3.26), ('s', [], '3H', 2.34, 2.34)] | 16 | 11 | 15 |
10.1021_acs.orglett.4c02295 | Cc1cccc(C(CC(=O)c2ccccc2)C(=O)O)c1 | 10 | 10 | [0.09748439 0.55546878 0.24909611 0.6039063 ] | [0.27947368 0.54296879 0.92016427 0.62031254] | 13C NMR | 100 MHz | CDCl3 | 197.6, 178.9, 138.8, 137.8, 136.4, 133.5, 129.0, 128.8, 128.7, 128.7, 128.2, 125.2, 46.3, 42.5, 21.6 | null | [(197.6, None, None), (178.9, None, None), (138.8, None, None), (137.8, None, None), (136.4, None, None), (133.5, None, None), (129.0, None, None), (128.8, None, None), (128.7, None, None), (128.7, None, None), (128.2, None, None), (125.2, None, None), (46.3, None, None), (42.5, None, None), (21.6, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.4c02295 | Cc1ccccc1C(CC(=O)c1ccccc1)C(=O)O | 11 | 11 | [0.11212086 0.10419923 0.23639275 0.15654298] | [0.2847207 0.09433594 0.9190597 0.17109376] | 1H NMR | 400 MHz | CDCl3 | 7.91-7.99 (m, 2H), 7.50-7.59 (m, 1H), 7.39-7.48 (m, 2H), 7.27-7.32 (m, 1H), 7.14-7.22 (m, 3H), 4.61 (dd, J = 9.6, 4.0 Hz, 1H), 3.89 (dd, J = 18.4, 10.0 Hz, 1H), 3.20 (dd, J = 18.4, 4.0 Hz, 1H), 2.45 (s, 3H) | null | [('m', [], '2H', 7.99, 7.91), ('m', [], '1H', 7.59, 7.5), ('m', [], '2H', 7.48, 7.39), ('m', [], '1H', 7.32, 7.27), ('m', [], '3H', 7.22, 7.14), ('dd', ['9.6Hz', '4.0Hz'], '1H', 4.61, 4.61), ('dd', ['18.4Hz', '10.0Hz'], '1H', 3.89, 3.89), ('dd', ['18.4Hz', '4.0Hz'], '1H', 3.2, 3.2), ('s', [], '3H', 2.45, 2.45)] | 16 | 11 | 15 |
10.1021_acs.orglett.4c02295 | Cc1ccccc1C(CC(=O)c1ccccc1)C(=O)O | 11 | 11 | [0.11212086 0.10419923 0.23639275 0.15654298] | [0.2847207 0.09433594 0.9190597 0.17109376] | 13C NMR | 100 MHz | CDCl3 | 197.7, 179.2, 136.6, 136.5, 136.4, 133.5, 131.0, 128.8, 128.2, 127.7, 127.0, 126.7, 41.9, 41.8, 20.0 | null | [(197.7, None, None), (179.2, None, None), (136.6, None, None), (136.5, None, None), (136.4, None, None), (133.5, None, None), (131.0, None, None), (128.8, None, None), (128.2, None, None), (127.7, None, None), (127.0, None, None), (126.7, None, None), (41.9, None, None), (41.8, None, None), (20.0, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.4c02295 | C(C)(C)(C)c1ccc(C(CC(=O)c2ccccc2)C(=O)O)cc1 | 11 | 11 | [0.09803671 0.29687502 0.24799145 0.34921877] | [0.07622009 0.28554689 0.92292587 0.42851565] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.91 (m, 2H), 7.41-7.52 (m, 1H), 7.32-7.41 (m, 2H), 7.26-7.31 (m, 2H), 7.20-7.24 (m, 2H), 4.20 (dd, J = 10.0, 3.6 Hz, 1H), 3.82 (dd, J = 18.0, 10.0 Hz, 1H), 3.19 (dd, J = 18.0, 3.6 Hz, 1H), 1.23 (s, 9H) | null | [('m', [], '2H', 7.91, 7.84), ('m', [], '1H', 7.52, 7.41), ('m', [], '2H', 7.41, 7.32), ('m', [], '2H', 7.31, 7.26), ('m', [], '2H', 7.24, 7.2), ('dd', ['10.0Hz', '3.6Hz'], '1H', 4.2, 4.2), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.82, 3.82), ('dd', ['18.0Hz', '3.6Hz'], '1H', 3.19, 3.19), ('s', [], '9H', 1.23, 1.23)] | 22 | 9 | 21 |
10.1021_acs.orglett.4c02295 | C(C)(C)(C)c1ccc(C(CC(=O)c2ccccc2)C(=O)O)cc1 | 11 | 11 | [0.09803671 0.29687502 0.24799145 0.34921877] | [0.07622009 0.28554689 0.92292587 0.42851565] | 13C NMR | 100 MHz | CDCl3 | 197.7, 179.2, 150.7, 136.4, 134.8, 133.5, 128.6, 128.2, 127.8, 126.0, 45.9, 42.5, 34.6, 31.4 | null | [(197.7, None, None), (179.2, None, None), (150.7, None, None), (136.4, None, None), (134.8, None, None), (133.5, None, None), (128.6, None, None), (128.2, None, None), (127.8, None, None), (126.0, None, None), (45.9, None, None), (42.5, None, None), (34.6, None, None), (31.4, None, None)] | 20 | 14 | 14 |
10.1021_acs.orglett.4c02295 | COc1ccc(C(CC(=O)c2ccccc2)C(=O)O)cc1 | 11 | 11 | [0.0919612 0.48906253 0.25489544 0.54140626] | [0.07649625 0.45742189 0.48107029 0.47070316] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.93 (m, 2H), 7.44-7.52 (m, 1H), 7.32-7.42 (m, 2H), 7.19-7.26 (m, 2H), 6.74-6.84 (m, 2H), 4.17 (dd, J = 10.0, 4.4 Hz, 1H), 3.79 (dd, J = 18.0, 10.0 Hz, 1H), 3.71 (s, 3H), 3.19 (dd, J = 18.0, 4.4 Hz, 1H) | null | [('m', [], '2H', 7.93, 7.84), ('m', [], '1H', 7.52, 7.44), ('m', [], '2H', 7.42, 7.32), ('m', [], '2H', 7.26, 7.19), ('m', [], '2H', 6.84, 6.74), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.17, 4.17), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.79, 3.79), ('s', [], '3H', 3.71, 3.71), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.19, 3.19)] | 16 | 9 | 15 |
10.1021_acs.orglett.4c02295 | COc1ccc(C(CC(=O)c2ccccc2)C(=O)O)cc1 | 11 | 11 | [0.0919612 0.48906253 0.25489544 0.54140626] | [0.07649625 0.45742189 0.48107029 0.47070316] | 13C NMR | 100 MHz | CDCl3 | 197.6, 178.8, 159.3, 136.4, 133.5, 129.8, 129.2, 128.8, 128.2, 114.5, 55.4, 45.5, 42.5 | null | [(197.6, None, None), (178.8, None, None), (159.3, None, None), (136.4, None, None), (133.5, None, None), (129.8, None, None), (129.2, None, None), (128.8, None, None), (128.2, None, None), (114.5, None, None), (55.4, None, None), (45.5, None, None), (42.5, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccc(F)cc1)c1ccccc1 | 11 | 11 | [0.10162679 0.70390628 0.24550602 0.75546881] | [0.07622009 0.69140632 0.92126895 0.83437501] | 1H NMR | 400 MHz | CDCl3 | 7.90-8.01 (m, 2H), 7.53-7.61 (m, 1H), 7.41-7.50 (m, 2H), 7.28-7.42 (m, 2H), 6.99-7.08 (m, 2H), 4.30 (dd, J = 10.0, 4.4 Hz, 1H), 3.87 (dd, J = 18.0, 10.0 Hz, 1H), 3.29 (dd, J = 18.0, 4.4 Hz, 1H) | null | [('m', [], '2H', 8.01, 7.9), ('m', [], '1H', 7.61, 7.53), ('m', [], '2H', 7.5, 7.41), ('m', [], '2H', 7.42, 7.28), ('m', [], '2H', 7.08, 6.99), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.3, 4.3), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.87, 3.87), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.29, 3.29)] | 13 | 8 | 12 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccc(F)cc1)c1ccccc1 | 11 | 11 | [0.10162679 0.70390628 0.24550602 0.75546881] | [0.07622009 0.69140632 0.92126895 0.83437501] | 13C NMR | 100 MHz | CDCl3 | 197.7, 178.9, 162.8 (d, J = 246.3 Hz), 136.6, 134.0, 133.8 (d, J = 2.9 Hz), 130.1 (d, J = 8.6 Hz), 129.1, 128.5, 116.3 (d, J = 22.1 Hz), 45.9, 42.8 | null | [(197.7, None, None), (178.9, None, None), (162.8, 'd', 246.3), (136.6, None, None), (134.0, None, None), (133.8, 'd', 2.9), (130.1, 'd', 8.6), (129.1, None, None), (128.5, None, None), (116.3, 'd', 22.1), (45.9, None, None), (42.8, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccccc1 | 12 | 12 | [0.09990079 0.10410157 0.24633451 0.15644532] | [0.07511545 0.09462891 0.92182129 0.23593752] | 1H NMR | 400 MHz | CDCl3 | 7.95-8.00 (m, 2H), 7.53-7.59 (m, 1H), 7.40-7.47 (m, 2H), 7.31-7.37 (m, 4H), 4.28 (dd, J = 10.0, 4.4 Hz, 1H), 3.86 (dd, J = 18.0, 10.0 Hz, 1H), 3.29 (dd, J = 18.0, 4.4 Hz, 1H) | null | [('m', [], '2H', 8.0, 7.95), ('m', [], '1H', 7.59, 7.53), ('m', [], '2H', 7.47, 7.4), ('m', [], '4H', 7.37, 7.31), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.28, 4.28), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.86, 3.86), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.29, 3.29)] | 13 | 8 | 12 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccccc1 | 12 | 12 | [0.09990079 0.10410157 0.24633451 0.15644532] | [0.07511545 0.09462891 0.92182129 0.23593752] | 13C NMR | 100 MHz | CDCl3 | 197.3, 178.1, 136.3, 136.2, 133.8, 133.7, 129.5, 129.2, 128.8, 128.2, 45.8, 42.3 | null | [(197.3, None, None), (178.1, None, None), (136.3, None, None), (136.2, None, None), (133.8, None, None), (133.7, None, None), (129.5, None, None), (129.2, None, None), (128.8, None, None), (128.2, None, None), (45.8, None, None), (42.3, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1cccc(Cl)c1)c1ccccc1 | 12 | 12 | [0.09810575 0.29843752 0.24550602 0.34765629] | [0.07511545 0.28437501 0.92126895 0.42695313] | 1H NMR | 400 MHz | CDCl3 | 7.90-7.99 (m, 2H), 7.53-7.60 (m, 1H), 7.41-7.49 (m, 2H), 7.23-7.38 (m, 4H), 4.23-4.34 (m, 1H), 3.88 (dd, J = 18.0, 10.0 Hz, 1H), 3.29 (dd, J = 18.0, 4.0 Hz, 1H) | null | [('m', [], '2H', 7.99, 7.9), ('m', [], '1H', 7.6, 7.53), ('m', [], '2H', 7.49, 7.41), ('m', [], '4H', 7.38, 7.23), ('m', [], '1H', 4.34, 4.23), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.88, 3.88), ('dd', ['18.0Hz', '4.0Hz'], '1H', 3.29, 3.29)] | 13 | 10 | 12 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1cccc(Cl)c1)c1ccccc1 | 12 | 12 | [0.09810575 0.29843752 0.24550602 0.34765629] | [0.07511545 0.28437501 0.92126895 0.42695313] | 13C NMR | 100 MHz | CDCl3 | 197.2, 178.3, 139.6, 136.2, 134.8, 133.7, 130.3, 128.8, 128.3, 128.2, 128.2, 126.5, 46.2, 42.2 | null | [(197.2, None, None), (178.3, None, None), (139.6, None, None), (136.2, None, None), (134.8, None, None), (133.7, None, None), (130.3, None, None), (128.8, None, None), (128.3, None, None), (128.2, None, None), (128.2, None, None), (126.5, None, None), (46.2, None, None), (42.2, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccccc1Cl)c1ccccc1 | 12 | 12 | [0.11156854 0.48828129 0.23639275 0.54140626] | [0.07401082 0.47773442 0.92347821 0.64257812] | 1H NMR | 400 MHz | CDCl3 | 7.89-8.00 (m, 2H), 7.51-7.60 (m, 1H), 7.34-7.48 (m, 4H), 7.19-7.30 (m, 2H), 4.87 (dd, J = 9.6, 4.0 Hz, 1H), 3.85 (dd, J = 18.4, 9.6 Hz, 1H), 3.29 (dd, J = 18.4, 4.0 Hz, 1H) | null | [('m', [], '2H', 8.0, 7.89), ('m', [], '1H', 7.6, 7.51), ('m', [], '4H', 7.48, 7.34), ('m', [], '2H', 7.3, 7.19), ('dd', ['9.6Hz', '4.0Hz'], '1H', 4.87, 4.87), ('dd', ['18.4Hz', '9.6Hz'], '1H', 3.85, 3.85), ('dd', ['18.4Hz', '4.0Hz'], '1H', 3.29, 3.29)] | 13 | 10 | 12 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccccc1Cl)c1ccccc1 | 12 | 12 | [0.11156854 0.48828129 0.23639275 0.54140626] | [0.07401082 0.47773442 0.92347821 0.64257812] | 13C NMR | 100 MHz | CDCl3 | 197.2, 178.3, 136.3, 135.9, 133.9, 133.5, 130.2, 129.3, 129.0, 128.8, 128.2, 127.5, 43.4, 41.3 | null | [(197.2, None, None), (178.3, None, None), (136.3, None, None), (135.9, None, None), (133.9, None, None), (133.5, None, None), (130.2, None, None), (129.3, None, None), (129.0, None, None), (128.8, None, None), (128.2, None, None), (127.5, None, None), (43.4, None, None), (41.3, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1cccc(Br)c1)c1ccccc1 | 12 | 12 | [0.09831287 0.70468756 0.24771531 0.75390632] | [0.07566777 0.69296881 0.92182129 0.83437501] | 1H NMR | 400 MHz | CDCl3 | 7.90-8.01 (m, 2H), 7.50-7.61 (m, 2H), 7.40-7.49 (m, 3H), 7.29-7.33 (m, 1H), 7.18-7.24 (m, 1H), 4.27 (dd, J = 10.0, 4.4 Hz, 1H), 3.88 (dd, J = 18.0, 10.0 Hz, 1H), 3.29 (dd, J = 18.0, 4.4 Hz, 1H) | null | [('m', [], '2H', 8.01, 7.9), ('m', [], '2H', 7.61, 7.5), ('m', [], '3H', 7.49, 7.4), ('m', [], '1H', 7.33, 7.29), ('m', [], '1H', 7.24, 7.18), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.27, 4.27), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.88, 3.88), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.29, 3.29)] | 13 | 10 | 12 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1cccc(Br)c1)c1ccccc1 | 12 | 12 | [0.09831287 0.70468756 0.24771531 0.75390632] | [0.07566777 0.69296881 0.92182129 0.83437501] | 13C NMR | 100 MHz | CDCl3 | 197.2, 177.7, 140.0, 136.2, 133.7, 131.2, 131.1, 128.9, 128.8, 128.3, 127.0, 123.0, 46.0, 42.3 | null | [(197.2, None, None), (177.7, None, None), (140.0, None, None), (136.2, None, None), (133.7, None, None), (131.2, None, None), (131.1, None, None), (128.9, None, None), (128.8, None, None), (128.3, None, None), (127.0, None, None), (123.0, None, None), (46.0, None, None), (42.3, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 13 | 13 | [0.09499895 0.10351563 0.25213385 0.15703126] | [0.28499687 0.09482422 0.9190597 0.1716797 ] | 1H NMR | 400 MHz | CDCl3 | 7.89-8.00 (m, 2H), 7.54-7.66 (m, 3H), 7.42-7.52 (m, 4H), 4.39 (dd, J = 9.6, 4.8 Hz, 1H), 3.91 (dd, J = 17.6, 9.6 Hz, 1H), 3.32 (dd, J = 17.6, 4.8 Hz, 1H) | null | [('m', [], '2H', 8.0, 7.89), ('m', [], '3H', 7.66, 7.54), ('m', [], '4H', 7.52, 7.42), ('dd', ['9.6Hz', '4.8Hz'], '1H', 4.39, 4.39), ('dd', ['17.6Hz', '9.6Hz'], '1H', 3.91, 3.91), ('dd', ['17.6Hz', '4.8Hz'], '1H', 3.32, 3.32)] | 13 | 8 | 12 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 13 | 13 | [0.09499895 0.10351563 0.25213385 0.15703126] | [0.28499687 0.09482422 0.9190597 0.1716797 ] | 13C NMR | 100 MHz | CDCl3 | 197.0, 178.1, 141.7, 136.1, 133.8, 130.3 (d, J = 31.6 Hz), 128.9, 128.6, 128.2, 126.0 (q, J = 3.8 Hz), 124.1 (d, J = 270.0 Hz), 46.2, 42.2 | null | [(197.0, None, None), (178.1, None, None), (141.7, None, None), (136.1, None, None), (133.8, None, None), (130.3, 'd', 31.6), (128.9, None, None), (128.6, None, None), (128.2, None, None), (126.0, 'q', 3.8), (124.1, 'd', 270.0), (46.2, None, None), (42.2, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.4c02295 | COC(=O)c1ccc(C(CC(=O)c2ccccc2)C(=O)O)cc1 | 13 | 13 | [0.08450488 0.50390629 0.26373258 0.56953129] | [0.28113062 0.50000004 0.92292587 0.57812504] | 1H NMR | 400 MHz | CDCl3 | 7.90-8.08 (m, 4H), 7.53-7.62 (m, 1H), 7.40-7.52 (m, 4H), 4.33-4.45 (m, 1H), 3.87-3.96 (m, 4H), 3.25-3.39 (m, 1H) | null | [('m', [], '4H', 8.08, 7.9), ('m', [], '1H', 7.62, 7.53), ('m', [], '4H', 7.52, 7.4), ('m', [], '1H', 4.45, 4.33), ('m', [], '4H', 3.96, 3.87), ('m', [], '1H', 3.39, 3.25)] | 16 | 9 | 15 |
10.1021_acs.orglett.4c02295 | COC(=O)c1ccc(C(CC(=O)c2ccccc2)C(=O)O)cc1 | 13 | 13 | [0.08450488 0.50390629 0.26373258 0.56953129] | [0.28113062 0.50000004 0.92292587 0.57812504] | 13C NMR | 100 MHz | CDCl3 | 197.1, 178.2, 166.8, 142.8, 136.2, 133.7, 130.4, 129.8, 128.8, 128.3, 128.2, 52.4, 46.4, 42.1 | null | [(197.1, None, None), (178.2, None, None), (166.8, None, None), (142.8, None, None), (136.2, None, None), (133.7, None, None), (130.4, None, None), (129.8, None, None), (128.8, None, None), (128.3, None, None), (128.2, None, None), (52.4, None, None), (46.4, None, None), (42.1, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.4c02295 | c1(-c2ccc(C(CC(=O)c3ccccc3)C(=O)O)cc2)ccccc1 | 13 | 13 | [0.09803671 0.78828129 0.24854379 0.84140631] | [0.2861015 0.77851567 0.92347821 0.85625003] | 1H NMR | 400 MHz | CDCl3 | 7.95-8.00 (m, 2H), 7.53-7.59 (m, 5H), 7.40-7.47 (m, 6H), 7.31-7.37 (m, 1H), 4.36 (dd, J = 10.0, 4.4 Hz, 1H), 3.94 (dd, J = 18.0, 10.0 Hz, 1H), 3.33 (dd, J = 18.0, 4.4 Hz, 1H) | null | [('m', [], '2H', 8.0, 7.95), ('m', [], '5H', 7.59, 7.53), ('m', [], '6H', 7.47, 7.4), ('m', [], '1H', 7.37, 7.31), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.36, 4.36), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.94, 3.94), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.33, 3.33)] | 18 | 11 | 17 |
10.1021_acs.orglett.4c02295 | c1(-c2ccc(C(CC(=O)c3ccccc3)C(=O)O)cc2)ccccc1 | 13 | 13 | [0.09803671 0.78828129 0.24854379 0.84140631] | [0.2861015 0.77851567 0.92347821 0.85625003] | 13C NMR | 100 MHz | CDCl3 | 197.5, 178.8, 140.9, 140.7, 136.8, 136.4, 133.6, 128.9, 128.8, 128.6, 128.3, 127.8, 127.5, 127.2, 46.1, 42.4 | null | [(197.5, None, None), (178.8, None, None), (140.9, None, None), (140.7, None, None), (136.8, None, None), (136.4, None, None), (133.6, None, None), (128.9, None, None), (128.8, None, None), (128.6, None, None), (128.3, None, None), (127.8, None, None), (127.5, None, None), (127.2, None, None), (46.1, None, None), (42.4... | 22 | 16 | 16 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccc2ccccc2c1)c1ccccc1 | 14 | 14 | [0.09644879 0.10595704 0.25213385 0.1551758 ] | [0.07622009 0.0944336 0.92126895 0.25703126] | 1H NMR | 400 MHz | CDCl3 | 7.91-7.99 (m, 2H), 7.75-7.86 (m, 4H), 7.50-7.58 (m, 1H), 7.37-7.50 (m, 5H), 4.48 (dd, J = 10.0, 4.0 Hz, 1H), 3.99 (dd, J = 18.0, 10.0 Hz, 1H), 3.36 (dd, J = 18.0, 4.0 Hz, 1H) | null | [('m', [], '2H', 7.99, 7.91), ('m', [], '4H', 7.86, 7.75), ('m', [], '1H', 7.58, 7.5), ('m', [], '5H', 7.5, 7.37), ('dd', ['10.0Hz', '4.0Hz'], '1H', 4.48, 4.48), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.99, 3.99), ('dd', ['18.0Hz', '4.0Hz'], '1H', 3.36, 3.36)] | 16 | 13 | 15 |
10.1021_acs.orglett.4c02295 | c1([Si](C)(C)C)ccc(C(CC(=O)c2ccccc2)C(=O)O)cc1 | 14 | 14 | [0.0919612 0.31796877 0.25489544 0.37031251] | [0.07622009 0.30703126 0.92182129 0.42890626] | 1H NMR | 400 MHz | CDCl3 | 7.93-7.98 (m, 2H), 7.41-7.58 (m, 5H), 7.35 (d, J = 8.4, 2H), 4.30 (dd, J = 10.0, 4.0 Hz, 1H), 3.91 (dd, J = 17.6, 10.0 Hz, 1H), 3.28 (dd, J = 17.6, 4.0 Hz, 1H), 0.26 (s, 9H) | null | [('m', [], '2H', 7.98, 7.93), ('m', [], '5H', 7.58, 7.41), ('d', "['8.4Hz']", '2H', 7.35, 7.35), ('dd', ['10.0Hz', '4.0Hz'], '1H', 4.3, 4.3), ('dd', ['17.6Hz', '10.0Hz'], '1H', 3.91, 3.91), ('dd', ['17.6Hz', '4.0Hz'], '1H', 3.28, 3.28), ('s', [], '9H', 0.26, 0.26)] | 22 | 9 | 21 |
10.1021_acs.orglett.4c02295 | c1([Si](C)(C)C)ccc(C(CC(=O)c2ccccc2)C(=O)O)cc1 | 14 | 14 | [0.0919612 0.31796877 0.25489544 0.37031251] | [0.07622009 0.30703126 0.92182129 0.42890626] | 13C NMR | 100 MHz | CDCl3 | 197.6, 178.6, 140.2, 138.3, 136.4, 134.1, 133.5, 128.8, 128.2, 127.5, 46.3, 42.4,-1.0 | null | [(197.6, None, None), (178.6, None, None), (140.2, None, None), (138.3, None, None), (136.4, None, None), (134.1, None, None), (133.5, None, None), (128.8, None, None), (128.2, None, None), (127.5, None, None), (46.3, None, None), (42.4, None, None), (-1.0, None, None)] | 19 | 13 | 13 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccc(P(c2ccccc2)c2ccccc2)cc1)c1ccccc1 | 14 | 14 | [0.08947576 0.48828129 0.2560001 0.54296879] | [0.25793321 0.47812502 0.92292587 0.55625002] | 1H NMR | 400 MHz | CDCl3 | 7.89-8.00 (m, 2H), 7.60-7.68 (m, 4H), 7.49-7.57 (m, 5H), 7.39-7.47 (m, 8H), 4.39 (dd, J = 8.8, 5.6 Hz, 1H), 3.89 (dd, J = 18.0, 8.8 Hz, 1H), 3.32 (dd, J = 18.0, 5.6 Hz, 1H) | null | [('m', [], '2H', 8.0, 7.89), ('m', [], '4H', 7.68, 7.6), ('m', [], '5H', 7.57, 7.49), ('m', [], '8H', 7.47, 7.39), ('dd', ['8.8Hz', '5.6Hz'], '1H', 4.39, 4.39), ('dd', ['18.0Hz', '8.8Hz'], '1H', 3.89, 3.89), ('dd', ['18.0Hz', '5.6Hz'], '1H', 3.32, 3.32)] | 23 | 11 | 22 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccc(P(c2ccccc2)c2ccccc2)cc1)c1ccccc1 | 14 | 14 | [0.08947576 0.48828129 0.2560001 0.54296879] | [0.25793321 0.47812502 0.92292587 0.55625002] | 13C NMR | 100 MHz | CDCl3 | 197.3, 174.5, 143.8 (d, J = 2.8 Hz), 136.6, 133.4, 132.7 (d, J = 10.6 Hz), 132.4, 132.3 (d, J = 2.9 Hz), 132.2, 131.9 (d, J = 18.2 Hz), 131.0 (d, J = 3.9 Hz), 130.3 (d, J = 83.4 Hz), 128.7 (m), 128.4 (d, J = 12.5 Hz), 128.2, 46.6, 42.4 | null | [(197.3, None, None), (174.5, None, None), (143.8, 'd', 2.8), (136.6, None, None), (133.4, None, None), (132.7, 'd', 10.6), (132.4, None, None), (132.3, 'd', 2.9), (132.2, None, None), (131.9, 'd', 18.2), (131.0, 'd', 3.9), (130.3, 'd', 83.4), (128.7, None, None), (128.4, 'd', 12.5), (128.2, None, None), (46.6, None, N... | 28 | 16 | 17 |
10.1021_acs.orglett.4c02295 | CC(CC(=O)c1ccccc1)(C(=O)O)c1ccccc1 | 14 | 14 | [0.11212086 0.70390628 0.23666892 0.75390632] | [0.28499687 0.69140632 0.92016427 0.76953132] | 1H NMR | 400 MHz | CDCl3 | 7.91-8.02 (m, 2H), 7.53-7.59 (m, 1H), 7.43-7.52 (m, 4H), 7.34-7.42 (m, 2H), 7.28-7.32 (m, 1H), 3.94 (d, J = 18.0 Hz, 1H), 3.56 (d, J = 18.0Hz, 1H), 1.77 (s, 3H) | null | [('m', [], '2H', 8.02, 7.91), ('m', [], '1H', 7.59, 7.53), ('m', [], '4H', 7.52, 7.43), ('m', [], '2H', 7.42, 7.34), ('m', [], '1H', 7.32, 7.28), ('d', ['18.0Hz'], '1H', 3.94, 3.94), ('d', ['18.0Hz'], '1H', 3.56, 3.56), ('s', [], '3H', 1.77, 1.77)] | 16 | 9 | 15 |
10.1021_acs.orglett.4c02295 | CC(CC(=O)c1ccccc1)(C(=O)O)c1ccccc1 | 14 | 14 | [0.11212086 0.70390628 0.23666892 0.75390632] | [0.28499687 0.69140632 0.92016427 0.76953132] | 13C NMR | 100 MHz | CDCl3 | 197.2, 180.3, 142.7, 136.9, 133.5, 128.9, 128.8, 128.1, 127.5, 126.0, 48.1, 48.0, 23.6 | null | [(197.2, None, None), (180.3, None, None), (142.7, None, None), (136.9, None, None), (133.5, None, None), (128.9, None, None), (128.8, None, None), (128.1, None, None), (127.5, None, None), (126.0, None, None), (48.1, None, None), (48.0, None, None), (23.6, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.4c02295 | COC(=O)C(CC(=O)c1ccccc1)C(=O)N(C)C | 15 | 15 | [0.10466454 0.10605469 0.24191594 0.15488282] | [0.28665381 0.09375001 0.92071661 0.17207032] | 1H NMR | 400 MHz | CDCl3 | 7.96-8.05 (m, 2H), 7.53-7.61 (m, 1H), 7.42-7.51 (m, 2H), 4.42 (dd, J = 8.4, 5.2 Hz, 1H), 3.80 (dd, J = 18.4, 8.4 Hz, 1H), 3.75 (s, 3H), 3.63 (dd, J = 18.4, 5.2 Hz, 1H), 3.27 (s, 3H), 3.02 (s, 3H) | null | [('m', [], '2H', 8.05, 7.96), ('m', [], '1H', 7.61, 7.53), ('m', [], '2H', 7.51, 7.42), ('dd', ['8.4Hz', '5.2Hz'], '1H', 4.42, 4.42), ('dd', ['18.4Hz', '8.4Hz'], '1H', 3.8, 3.8), ('s', [], '3H', 3.75, 3.75), ('dd', ['18.4Hz', '5.2Hz'], '1H', 3.63, 3.63), ('s', [], '3H', 3.27, 3.27), ('s', [], '3H', 3.02, 3.02)] | 17 | 7 | 17 |
10.1021_acs.orglett.4c02295 | COC(=O)C(CC(=O)c1ccccc1)C(=O)N(C)C | 15 | 15 | [0.10466454 0.10605469 0.24191594 0.15488282] | [0.28665381 0.09375001 0.92071661 0.17207032] | 13C NMR | 100 MHz | CDCl3 | 197.7, 170.1, 168.3, 136.3, 133.6, 128.7, 128.3, 52.9, 43.8, 38.6, 38.0, 36.3 | null | [(197.7, None, None), (170.1, None, None), (168.3, None, None), (136.3, None, None), (133.6, None, None), (128.7, None, None), (128.3, None, None), (52.9, None, None), (43.8, None, None), (38.6, None, None), (38.0, None, None), (36.3, None, None)] | 14 | 11 | 12 |
10.1021_acs.orglett.4c02295 | Cc1ccc(C(=O)CC(C(=O)O)c2ccc(C(F)(F)F)cc2)cc1 | 15 | 15 | [0.09858903 0.33828126 0.28389222 0.39257816] | [0.31868836 0.32890628 0.91961193 0.40664064] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.87 (m, 2H), 7.58-7.63 (m, 2H), 7.46-7.53 (m, 2H), 7.22-7.28 (m, 2H), 4.39 (dd, J = 9.6, 4.8 Hz, 1H), 3.87 (dd, J = 18.0, 9.6 Hz, 1H), 3.30 (dd, J = 18.0, 4.8 Hz, 1H), 2.40 (s, 3H) | null | [('m', [], '2H', 7.87, 7.82), ('m', [], '2H', 7.63, 7.58), ('m', [], '2H', 7.53, 7.46), ('m', [], '2H', 7.28, 7.22), ('dd', ['9.6Hz', '4.8Hz'], '1H', 4.39, 4.39), ('dd', ['18.0Hz', '9.6Hz'], '1H', 3.87, 3.87), ('dd', ['18.0Hz', '4.8Hz'], '1H', 3.3, 3.3), ('s', [], '3H', 2.4, 2.4)] | 15 | 8 | 14 |
10.1021_acs.orglett.4c02295 | Cc1ccc(C(=O)CC(C(=O)O)c2ccc(C(F)(F)F)cc2)cc1 | 15 | 15 | [0.09858903 0.33828126 0.28389222 0.39257816] | [0.31868836 0.32890628 0.91961193 0.40664064] | 13C NMR | 100 MHz | CDCl3 | 196.4, 178.1, 144.6, 141.6, 133.5, 130.0 (q, J = 32.6 Hz), 129.4, 128.5, 128.2, 125.9 (q, J = 3.8 Hz), 124.0 (d, J = 271.2 Hz), 46.1, 41.9, 21.7 | null | [(196.4, None, None), (178.1, None, None), (144.6, None, None), (141.6, None, None), (133.5, None, None), (130.0, 'q', 32.6), (129.4, None, None), (128.5, None, None), (128.2, None, None), (125.9, 'q', 3.8), (124.0, 'd', 271.2), (46.1, None, None), (41.9, None, None), (21.7, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.4c02295 | C(F)(F)(F)c1ccc(C(CC(=O)c2cccc(C)c2)C(=O)O)cc1 | 15 | 15 | [0.09886519 0.53125004 0.28306376 0.58515629] | [0.31703139 0.52148441 0.91795502 0.59882817] | 1H NMR | 400 MHz | CDCl3 | 7.71-7.77 (m, 2H), 7.58-7.65 (m, 2H), 7.47-7.54 (m, 2H), 7.31-7.43 (m, 2H), 4.39 (dd, J = 10.0, 4.4 Hz, 1H), 3.89 (dd, J = 18.0, 10.0 Hz, 1H), 3.32 (dd, J = 18.0, 4.4 Hz, 1H), 2.40 (s, 3H) | null | [('m', [], '2H', 7.77, 7.71), ('m', [], '2H', 7.65, 7.58), ('m', [], '2H', 7.54, 7.47), ('m', [], '2H', 7.43, 7.31), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.39, 4.39), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.89, 3.89), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.32, 3.32), ('s', [], '3H', 2.4, 2.4)] | 15 | 10 | 14 |
10.1021_acs.orglett.4c02295 | C(F)(F)(F)c1ccc(C(CC(=O)c2cccc(C)c2)C(=O)O)cc1 | 15 | 15 | [0.09886519 0.53125004 0.28306376 0.58515629] | [0.31703139 0.52148441 0.91795502 0.59882817] | 13C NMR | 100 MHz | CDCl3 | 197.1, 178.0, 141.7, 138.7, 136.1, 134.5, 130.2 (d, J = 31.6 Hz), 128.8, 128.7, 128.6, 126.1 (d, J = 3.8 Hz), 125.4, 122.7, 46.2, 42.2, 21.5 | null | [(197.1, None, None), (178.0, None, None), (141.7, None, None), (138.7, None, None), (136.1, None, None), (134.5, None, None), (130.2, 'd', 31.6), (128.8, None, None), (128.7, None, None), (128.6, None, None), (126.1, 'd', 3.8), (125.4, None, None), (122.7, None, None), (46.2, None, None), (42.2, None, None), (21.5, No... | 18 | 16 | 16 |
10.1021_acs.orglett.4c02295 | C(F)(F)(F)c1ccc(C(CC(=O)c2ccccc2C)C(=O)O)cc1 | 15 | 15 | [0.11212086 0.72382817 0.26842729 0.77773439] | [0.3004618 0.71328126 0.92016427 0.79140626] | 1H NMR | 400 MHz | CDCl3 | 7.64-7.72 (m, 1H), 7.56-7.63 (m, 2H), 7.45-7.52 (m, 2H), 7.35-7.43 (m, 1H), 7.21-7.28 (m, 2H), 4.37 (dd, J = 10.0, 4.4 Hz, 1H), 3.84 (dd, J = 18.0, 10.0 Hz, 1H), 3.24 (dd, J = 18.0, 4.4 Hz, 1H), 2.45 (s, 3H) | null | [('m', [], '1H', 7.72, 7.64), ('m', [], '2H', 7.63, 7.56), ('m', [], '2H', 7.52, 7.45), ('m', [], '1H', 7.43, 7.35), ('m', [], '2H', 7.28, 7.21), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.37, 4.37), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.84, 3.84), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.24, 3.24), ('s', [], '3H', 2.45, 2.45)] | 15 | 10 | 14 |
10.1021_acs.orglett.4c02295 | C(F)(F)(F)c1ccc(C(CC(=O)c2ccccc2C)C(=O)O)cc1 | 15 | 15 | [0.11212086 0.72382817 0.26842729 0.77773439] | [0.3004618 0.71328126 0.92016427 0.79140626] | 13C NMR | 100 MHz | CDCl3 | 200.6, 178.0, 141.6, 138.9, 136.7, 132.3, 132.1, 130.2 (q, J = 32.6 Hz), 128.8, 128.6, 126.0 (d, J = 3.8 Hz), 125.9, 124.1 (d, J = 271.2 Hz), 46.5, 44.7, 21.6 | null | [(200.6, None, None), (178.0, None, None), (141.6, None, None), (138.9, None, None), (136.7, None, None), (132.3, None, None), (132.1, None, None), (130.2, 'q', 32.6), (128.8, None, None), (128.6, None, None), (126.0, 'd', 3.8), (125.9, None, None), (124.1, 'd', 271.2), (46.5, None, None), (44.7, None, None), (21.6, No... | 18 | 16 | 16 |
10.1021_acs.orglett.4c02295 | CN(C)c1ccc(C(=O)CC(C(=O)O)c2ccc(C(F)(F)F)cc2)cc1 | 16 | 16 | [0.09120176 0.29609376 0.29107238 0.35078126] | [0.31150819 0.28632813 0.92126895 0.36367189] | 1H NMR | 400 MHz | CDCl3 | 7.81-7.87 (m, 2H), 7.55-7.62 (m, 2H), 7.46-7.53 (m, 2H), 6.58-6.65 (m, 2H), 4.37 (dd, J = 9.6, 4.4 Hz, 1H), 3.79 (dd, J = 17.6, 9.6 Hz, 1H), 3.27 (dd, J = 17.6, 4.4 Hz, 1H), 3.05 (s, 6H) | null | [('m', [], '2H', 7.87, 7.81), ('m', [], '2H', 7.62, 7.55), ('m', [], '2H', 7.53, 7.46), ('m', [], '2H', 6.65, 6.58), ('dd', ['9.6Hz', '4.4Hz'], '1H', 4.37, 4.37), ('dd', ['17.6Hz', '9.6Hz'], '1H', 3.79, 3.79), ('dd', ['17.6Hz', '4.4Hz'], '1H', 3.27, 3.27), ('s', [], '6H', 3.05, 3.05)] | 18 | 8 | 17 |
10.1021_acs.orglett.4c02295 | CN(C)c1ccc(C(=O)CC(C(=O)O)c2ccc(C(F)(F)F)cc2)cc1 | 16 | 16 | [0.09120176 0.29609376 0.29107238 0.35078126] | [0.31150819 0.28632813 0.92126895 0.36367189] | 13C NMR | 100 MHz | CDCl3 | 194.9, 178.3, 153.8, 142.3, 130.5, 130.0 (q, J = 32.5 Hz), 128.7, 125.9 (q, J = 3.8 Hz), 124.2 (d, J = 270.2 Hz), 124.0, 110.7, 46.5, 41.4, 40.1 | null | [(194.9, None, None), (178.3, None, None), (153.8, None, None), (142.3, None, None), (130.5, None, None), (130.0, 'q', 32.5), (128.7, None, None), (125.9, 'q', 3.8), (124.2, 'd', 270.2), (124.0, None, None), (110.7, None, None), (46.5, None, None), (41.4, None, None), (40.1, None, None)] | 19 | 14 | 14 |
10.1021_acs.orglett.4c02295 | C(F)(F)(F)c1ccc(C(CC(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)O)cc1 | 16 | 16 | [0.09251352 0.50937502 0.29107238 0.56484376] | [0.31868836 0.50078128 0.91961193 0.57734379] | 1H NMR | 400 MHz | CDCl3 | 7.73-7.81 (m, 2H), 7.55-7.62 (m, 2H), 7.44-7.52 (m, 2H), 7.28-7.36 (m, 4H), 7.08-7.18 (m, 6H), 6.92-6.98 (m, 2H), 4.38 (dd, J = 9.6, 4.8 Hz, 1H), 3.80 (dd, J = 18.0, 9.6 Hz, 1H), 3.25 (dd, J = 18.0, 4.8 Hz, 1H) | null | [('m', [], '2H', 7.81, 7.73), ('m', [], '2H', 7.62, 7.55), ('m', [], '2H', 7.52, 7.44), ('m', [], '4H', 7.36, 7.28), ('m', [], '6H', 7.18, 7.08), ('m', [], '2H', 6.98, 6.92), ('dd', ['9.6Hz', '4.8Hz'], '1H', 4.38, 4.38), ('dd', ['18.0Hz', '9.6Hz'], '1H', 3.8, 3.8), ('dd', ['18.0Hz', '4.8Hz'], '1H', 3.25, 3.25)] | 22 | 10 | 21 |
10.1021_acs.orglett.4c02295 | C(F)(F)(F)c1ccc(C(CC(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)O)cc1 | 16 | 16 | [0.09251352 0.50937502 0.29107238 0.56484376] | [0.31868836 0.50078128 0.91961193 0.57734379] | 13C NMR | 100 MHz | CDCl3 | 195.1, 178.3, 152.7, 146.4, 142.0, 130.1 (q, J = 32.6 Hz), 129.8, 129.8, 128.7, 128.4, 126.2, 126.0 (q, J = 3.8 Hz), 125.0, 124.1 (d, J = 271.2 Hz), 119.6, 46.4, 41.7 | null | [(195.1, None, None), (178.3, None, None), (152.7, None, None), (146.4, None, None), (142.0, None, None), (130.1, 'q', 32.6), (129.8, None, None), (129.8, None, None), (128.7, None, None), (128.4, None, None), (126.2, None, None), (126.0, 'q', 3.8), (125.0, None, None), (124.1, 'd', 271.2), (119.6, None, None), (46.4, ... | 29 | 17 | 17 |
10.1021_acs.orglett.4c02295 | COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 | 17 | 17 | [0.09969367 0.10332031 0.28113062 0.15722656] | [0.31813604 0.09350587 0.92016427 0.17128908] | 1H NMR | 400 MHz | CDCl3 | 7.87-7.94 (m, 2H), 7.56-7.66 (m, 2H), 7.41-7.50 (m, 4H), 4.37 (dd, J = 10.0, 4.4 Hz, 1H), 3.92 (dd, J = 18.0, 10.0 Hz, 1H), 3.71 (s, 3H), 3.25 (dd, J = 18.0, 4.4 Hz, 1H) | null | [('m', [], '2H', 7.94, 7.87), ('m', [], '2H', 7.66, 7.56), ('m', [], '4H', 7.5, 7.41), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.37, 4.37), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.92, 3.92), ('s', [], '3H', 3.71, 3.71), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.25, 3.25)] | 14 | 7 | 14 |
10.1021_acs.orglett.4c02295 | COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 | 17 | 17 | [0.09969367 0.10332031 0.28113062 0.15722656] | [0.31813604 0.09350587 0.92016427 0.17128908] | 13C NMR | 100 MHz | CDCl3 | 196.0, 173.2, 142.2, 140.2, 134.6, 130.1 (d, J = 32.6 Hz), 129.6, 129.2, 128.4, 126.1 (q, J = 3.8 Hz), 124.1 (d, J = 270.2 Hz), 52.8, 46.2, 42.5 | null | [(196.0, None, None), (173.2, None, None), (142.2, None, None), (140.2, None, None), (134.6, None, None), (130.1, 'd', 32.6), (129.6, None, None), (129.2, None, None), (128.4, None, None), (126.1, 'q', 3.8), (124.1, 'd', 270.2), (52.8, None, None), (46.2, None, None), (42.5, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.4c02295 | O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 | 17 | 17 | [0.09748439 0.38144533 0.28499687 0.43593751] | [0.07566777 0.37187503 0.92237353 0.53554689] | 1H NMR | 400 MHz | CDCl3 | 8.00-8.12 (m, 2H), 7.69-7.79 (m, 2H), 7.58-7.67 (m, 2H), 7.45-7.56 (m, 2H), 4.41 (dd, J = 10.0, 4.4 Hz, 1H), 3.93 (dd, J = 18.0, 10.0 Hz, 1H), 3.32 (dd, J = 18.0, 4.4 Hz, 1H) | null | [('m', [], '2H', 8.12, 8.0), ('m', [], '2H', 7.79, 7.69), ('m', [], '2H', 7.67, 7.58), ('m', [], '2H', 7.56, 7.45), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.41, 4.41), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.93, 3.93), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.32, 3.32)] | 12 | 7 | 11 |
10.1021_acs.orglett.4c02295 | c1(-c2ccc(C(=O)CC(C(=O)O)c3ccc(C(F)(F)F)cc3)cc2)ccccc1 | 17 | 17 | [0.09886519 0.59531252 0.28278759 0.65000006] | [0.31261285 0.58515629 0.92126895 0.66328129] | 1H NMR | 400 MHz | CDCl3 | 8.00-8.06 (m, 2H), 7.65-7.71 (m, 2H), 7.61-7.72 (m, 4H), 7.38-7.55 (m, 5H), 4.42 (dd, J = 10.0, 4.4 Hz, 1H), 3.94 (dd, J = 18.0, 10.0 Hz, 1H), 3.36 (dd, J = 18.0, 4.4 Hz, 1H) | null | [('m', [], '2H', 8.06, 8.0), ('m', [], '2H', 7.71, 7.65), ('m', [], '4H', 7.72, 7.61), ('m', [], '5H', 7.55, 7.38), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.42, 4.42), ('dd', ['18.0Hz', '10.0Hz'], '1H', 3.94, 3.94), ('dd', ['18.0Hz', '4.4Hz'], '1H', 3.36, 3.36)] | 17 | 10 | 16 |
10.1021_acs.orglett.4c02295 | c1(-c2ccc(C(=O)CC(C(=O)O)c3ccc(C(F)(F)F)cc3)cc2)ccccc1 | 17 | 17 | [0.09886519 0.59531252 0.28278759 0.65000006] | [0.31261285 0.58515629 0.92126895 0.66328129] | 13C NMR | 100 MHz | CDCl3 | 196.6, 177.8, 146.5, 141.7, 139.8, 134.8, 130.3 (d, J = 33.6 Hz), 129.1, 128.8, 128.6, 128.5, 127.5, 127.4, 126.1 (q, J = 3.8 Hz), 124.1 (d, J = 271.2 Hz), 46.2, 42.2 | null | [(196.6, None, None), (177.8, None, None), (146.5, None, None), (141.7, None, None), (139.8, None, None), (134.8, None, None), (130.3, 'd', 33.6), (129.1, None, None), (128.8, None, None), (128.6, None, None), (128.5, None, None), (127.5, None, None), (127.4, None, None), (126.1, 'q', 3.8), (124.1, 'd', 271.2), (46.2, ... | 23 | 17 | 17 |
10.1021_acs.orglett.4c02295 | COC(=O)c1ccc(C(CC(=O)c2ccc(OC)cc2)C(=O)O)cc1 | 18 | 18 | [0.08229561 0.54687504 0.29963334 0.61250004] | [0.31785987 0.54218754 0.9190597 0.62031254] | 1H NMR | 400 MHz | CDCl3 | 7.88-8.07 (m, 4H), 7.40-7.51 (m, 2H), 6.86-6.97 (m, 2H), 4.38 (dd, J = 10.0, 4.8 Hz, 1H), 3.80-3.98 (m, 7H), 3.28 (dd, J = 18.0, 4.8 Hz, 1H) | null | [('m', [], '4H', 8.07, 7.88), ('m', [], '2H', 7.51, 7.4), ('m', [], '2H', 6.97, 6.86), ('dd', ['10.0Hz', '4.8Hz'], '1H', 4.38, 4.38), ('m', [], '7H', 3.98, 3.8), ('dd', ['18.0Hz', '4.8Hz'], '1H', 3.28, 3.28)] | 18 | 9 | 17 |
10.1021_acs.orglett.4c02295 | COC(=O)c1ccc(C(CC(=O)c2ccc(OC)cc2)C(=O)O)cc1 | 18 | 18 | [0.08229561 0.54687504 0.29963334 0.61250004] | [0.31785987 0.54218754 0.9190597 0.62031254] | 13C NMR | 100 MHz | CD3COCD3 | 196.2, 174.1, 166.9, 164.5, 145.6, 131.1, 130.5, 130.5, 130.0, 129.1, 114.5, 55.9, 52.3, 47.2, 42.5 | null | [(196.2, None, None), (174.1, None, None), (166.9, None, None), (164.5, None, None), (145.6, None, None), (131.1, None, None), (130.5, None, None), (130.5, None, None), (130.0, None, None), (129.1, None, None), (114.5, None, None), (55.9, None, None), (52.3, None, None), (47.2, None, None), (42.5, None, None)] | 19 | 15 | 15 |
10.1021_acs.orglett.4c02295 | N(C)(C)c1ccc(C(=O)CC(C(=O)OC)c2ccc(C(=O)OC)cc2)cc1 | 19 | 19 | [0.08112193 0.09794922 0.30101414 0.16376954] | [0.31868836 0.09389649 0.91961193 0.1716797 ] | 1H NMR | 400 MHz | CDCl3 | 7.97-8.04 (m, 2H), 7.83-7.90 (m, 2H), 7.40-7.47 (m, 2H), 6.59-6.66 (m, 2H), 4.36 (dd, J = 10.0, 4.4 Hz, 1H), 3.91 (s, 3H), 3.84 (dd, J = 17.6, 10.0 Hz, 1H), 3.70 (s, 3H), 3.24 (dd, J = 17.6, 4.4 Hz, 1H), 3.06 (s, 6H) | null | [('m', [], '2H', 8.04, 7.97), ('m', [], '2H', 7.9, 7.83), ('m', [], '2H', 7.47, 7.4), ('m', [], '2H', 6.66, 6.59), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.36, 4.36), ('s', [], '3H', 3.91, 3.91), ('dd', ['17.6Hz', '10.0Hz'], '1H', 3.84, 3.84), ('s', [], '3H', 3.7, 3.7), ('dd', ['17.6Hz', '4.4Hz'], '1H', 3.24, 3.24), ('s', [... | 23 | 9 | 23 |
10.1021_acs.orglett.4c02295 | N(C)(C)c1ccc(C(=O)CC(C(=O)OC)c2ccc(C(=O)OC)cc2)cc1 | 19 | 19 | [0.08112193 0.09794922 0.30101414 0.16376954] | [0.31868836 0.09389649 0.91961193 0.1716797 ] | 13C NMR | 100 MHz | CDCl3 | 195.1, 173.7, 166.9, 153.7, 144.1, 130.4, 130.2, 128.2, 124.3, 110.7, 52.6, 52.3, 46.7, 41.8, 40.2 | null | [(195.1, None, None), (173.7, None, None), (166.9, None, None), (153.7, None, None), (144.1, None, None), (130.4, None, None), (130.2, None, None), (128.2, None, None), (124.3, None, None), (110.7, None, None), (52.6, None, None), (52.3, None, None), (46.7, None, None), (41.8, None, None), (40.2, None, None)] | 21 | 16 | 15 |
10.1021_acs.orglett.4c02295 | COC(=O)c1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)OC)cc1 | 19 | 19 | [0.08995904 0.35468751 0.29217701 0.41953127] | [0.31730756 0.35039065 0.92016427 0.42851565] | 1H NMR | 400 MHz | CDCl3 | 7.99-8.05 (m, 2H), 7.88-7.94 (m, 2H), 7.37-7.49 (m, 4H), 4.36 (dd, J = 10.0, 4.0 Hz, 1H), 3.87-3.96 (m, 4H), 3.71 (s, 3H), 3.25 (dd, J = 18.0, 4.0 Hz, 1H) | null | [('m', [], '2H', 8.05, 7.99), ('m', [], '2H', 7.94, 7.88), ('m', [], '4H', 7.49, 7.37), ('dd', ['10.0Hz', '4.0Hz'], '1H', 4.36, 4.36), ('m', [], '4H', 3.96, 3.87), ('s', [], '3H', 3.71, 3.71), ('dd', ['18.0Hz', '4.0Hz'], '1H', 3.25, 3.25)] | 17 | 8 | 17 |
10.1021_acs.orglett.4c02295 | COC(=O)c1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)OC)cc1 | 19 | 19 | [0.08995904 0.35468751 0.29217701 0.41953127] | [0.31730756 0.35039065 0.92016427 0.42851565] | 13C NMR | 100 MHz | CDCl3 | 196.2, 173.3, 166.8, 143.3, 140.1, 134.6, 130.4, 129.7, 129.6, 129.1 128.1, 52.7, 52.4, 46.4, 42.5 | null | [(196.2, None, None), (129.1, None, None), (173.3, None, None), (166.8, None, None), (143.3, None, None), (140.1, None, None), (134.6, None, None), (130.4, None, None), (129.7, None, None), (129.6, None, None), (128.1, None, None), (52.7, None, None), (52.4, None, None), (46.4, None, None), (42.5, None, None)] | 19 | 15 | 15 |
10.1021_acs.orglett.4c02295 | C(CC1(c2ccccc2)N(C)c2ccccc2N1C)(C(=O)O)c1ccc(C(F)(F)F)cc1 | 22 | 22 | [0.09686304 0.50078128 0.24992459 0.57265626] | [0.2847207 0.48671876 0.9190597 0.58515629] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.62 (m, 2H), 7.45-7.51 (m, 2H), 7.26-7.31 (m, 3H), 7.18-7.22 (m, 2H), 6.51-6.63 (m, 2H), 6.05-6.18 (m, 2H), 4.20 (dd, J = 8.8, 3.2 Hz, 1H), 3.35 (dd, J = 14.4, 8.8 Hz, 1H), 2.46 (dd, J = 14.4, 3.2 Hz, 1H), 2.28 (s, 3H), 2.22 (s, 3H) | null | [('m', [], '2H', 7.62, 7.55), ('m', [], '2H', 7.51, 7.45), ('m', [], '3H', 7.31, 7.26), ('m', [], '2H', 7.22, 7.18), ('m', [], '2H', 6.63, 6.51), ('m', [], '2H', 6.18, 6.05), ('dd', ['8.8Hz', '3.2Hz'], '1H', 4.2, 4.2), ('dd', ['14.4Hz', '8.8Hz'], '1H', 3.35, 3.35), ('dd', ['14.4Hz', '3.2Hz'], '1H', 2.46, 2.46), ('s', [... | 23 | 11 | 22 |
10.1021_acs.orglett.4c02295 | C(CC1(c2ccccc2)N(C)c2ccccc2N1C)(C(=O)O)c1ccc(C(F)(F)F)cc1 | 22 | 22 | [0.09686304 0.50078128 0.24992459 0.57265626] | [0.2847207 0.48671876 0.9190597 0.58515629] | 13C NMR | 100 MHz | CDCl3 | 178.7, 143.8, 142.0, 141.7, 137.8, 129.7 (q, J = 31.6 Hz), 129.0, 128.8, 128.7, 125.9, 125.7 (q, J = 3.8 Hz), 124.2 (d, J = 270.3 Hz), 118.5, 117.7, 103.3, 102.0, 90.4, 46.7, 37.8, 30.4, 29.2 | null | [(178.7, None, None), (143.8, None, None), (142.0, None, None), (141.7, None, None), (137.8, None, None), (129.7, 'q', 31.6), (129.0, None, None), (128.8, None, None), (128.7, None, None), (125.9, None, None), (125.7, 'q', 3.8), (124.2, 'd', 270.3), (118.5, None, None), (117.7, None, None), (103.3, None, None), (102.0,... | 25 | 17 | 21 |
10.1021_jacs.2c09235 | O=[Mo]1(Cl)(O[Mo]2(Cl)(Cl)=NCCN2)=NCCN1 | 14 | 0 | [0.67031252 0.54140627 0.87656258 0.62109379] | [0.11525736 0.14804688 0.88465084 0.23378908] | 1H NMR | 300 MHz | CDCl3 | 2.18 (s, 6H), 7.69 (m, 2H), 8.09 (m, 2H) | null | [('s', [], '6H', 2.18, 2.18), ('m', [], '2H', 7.69, 7.69), ('m', [], '2H', 8.09, 8.09)] | 10 | 6 | 10 |
10.1039_c8cc09188a | Cc1c(C)c2c(c3c1OC(C)(C)CC3)CCC(C)(C)O2 | 0 | 0 | [0.11551012 0.36718754 0.21560203 0.40820316] | [0.11525736 0.33261721 0.87959569 0.3654297 ] | 1H NMR | 300 MHz | CDCl3 | 1.29 (s, 12H), 1.78 (t, 4H, J = 6.9 Hz), 2.10 (s, 6H), 2.54 (t, 4H, J = 6.8 Hz) | null | [('s', [], '12H', 1.29, 1.29), ('t', ['6.9Hz'], '4H', 1.78, 1.78), ('s', [], '6H', 2.1, 2.1), ('t', ['6.8Hz'], '4H', 2.54, 2.54)] | 26 | 4 | 26 |
10.1002_anie.201409827 | COC(=O)C1c2c(CCNC(=O)OC(C)(C)C)c3c(n2C(=O)CC1)cccc3 | 4 | 4 | [0.15105939 0.12382814 0.32365924 0.21679689] | [0.33801954 0.09765626 0.84836274 0.22382813] | 1H NMR | 400 MHz | CDCl3 | 8.49 (d, J = 7.9 Hz, 1 H), 7.54 (d, J = 7.4 Hz, 1 H), 7.35 (t, J = 7.7 Hz, 1 H), 7.29 (t, J = 7.4 Hz, 1 H), 4.70 (s, 1 H), 4.19-4.15 (m, 1 H), 3.74 (s, 3 H), 3.50-3.41 (m, 1 H), 3.36 (dt, J = 19.8, 6.8 Hz, 1 H), 3.08-2.93 (m, 2 H), 2.90-2.70 (m, 2 H), 2.53 (d, J = 13.4 Hz, 1 H), 2.25 (ddd, J = 13.8, 9.3, 5.0 Hz, 1 H), ... | null | [('d', ['7.9Hz'], '1H', 8.49, 8.49), ('d', ['7.4Hz'], '1H', 7.54, 7.54), ('t', ['7.7Hz'], '1H', 7.35, 7.35), ('t', ['7.4Hz'], '1H', 7.29, 7.29), ('s', [], '1H', 4.7, 4.7), ('m', [], '1H', 4.19, 4.15), ('s', [], '3H', 3.74, 3.74), ('m', [], '1H', 3.5, 3.41), ('dt', ['19.8Hz', '6.8Hz'], '1H', 3.36, 3.36), ('m', [], '2H',... | 26 | 12 | 26 |
10.1002_anie.201409827 | COC(=O)C1c2c(CCNC(=O)OC(C)(C)C)c3c(n2C(=O)CC1)cccc3 | 4 | 4 | [0.15105939 0.12382814 0.32365924 0.21679689] | [0.33801954 0.09765626 0.84836274 0.22382813] | 13C NMR | 100 MHz | CDCl3 | 171.6, 168.3, 155.8, 134.9, 130.7, 129.6, 125.2 (2C), 124.0, 118.6, 116.7, 79.3, 52.8, 39.9, 37.3, 30.9, 28.4 (3C), 24.8, 24.2 | null | [(171.6, None, None), (168.3, None, None), (155.8, None, None), (134.9, None, None), (130.7, None, None), (129.6, None, None), (125.2, None, None), (124.0, None, None), (118.6, None, None), (116.7, None, None), (79.3, None, None), (52.8, None, None), (39.9, None, None), (37.3, None, None), (30.9, None, None), (28.4, No... | 21 | 19 | 18 |
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