Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_jacs.2c11552 | c1ccc(CCc2cccc3ccccc23)cc1 | 12 | 12 | [0.12081802 0.77968752 0.28536307 0.84531256] | [0.11727941 0.85000002 0.47164523 0.86562502] | 1H NMR | 400 MHz | CDCl3 | 8.10 (d, J = 8.3 Hz, 1H), 7.87 (d, J = 7.9 Hz, 1H), 7.73 (d, J = 8.2 Hz, 1H), 7.50 (dt, J = 14.7, 7.5 Hz, 2H), 7.38 (t, J = 7.7 Hz, 1H), 7.31 (dd, J = 9.5, 6.1 Hz, 3H), 7.27-7.18 (m, 3H), 3.38 (dd, J = 10.0, 6.6 Hz, 2H), 3.06 (dd, J = 9.9, 6.7 Hz, 2H) | null | [('d', ['8.3Hz'], '1H', 8.1, 8.1), ('d', ['7.9Hz'], '1H', 7.87, 7.87), ('d', ['8.2Hz'], '1H', 7.73, 7.73), ('dt', ['14.7Hz', '7.5Hz'], '2H', 7.5, 7.5), ('t', ['7.7Hz'], '1H', 7.38, 7.38), ('dd', ['9.5Hz', '6.1Hz'], '3H', 7.31, 7.31), ('m', [], '3H', 7.27, 7.18), ('dd', ['10.0Hz', '6.6Hz'], '2H', 3.38, 3.38), ('dd', ['9... | 16 | 12 | 16 |
10.1021_jacs.2c11552 | c1ccc(CCc2cccc3ccccc23)cc1 | 12 | 12 | [0.12081802 0.77968752 0.28536307 0.84531256] | [0.11727941 0.85000002 0.47164523 0.86562502] | 13C NMR | 101 MHz | CDCl3 | 142.1, 137.9, 134.0, 131.9, 129.0, 128.6, 126.9, 126.2, 126.1, 126.0, 125.7, 125.6, 123.8, 37.3, 35.3 | null | [(142.1, None, None), (137.9, None, None), (134.0, None, None), (131.9, None, None), (129.0, None, None), (128.6, None, None), (126.9, None, None), (126.2, None, None), (126.1, None, None), (126.0, None, None), (125.7, None, None), (125.6, None, None), (123.8, None, None), (37.3, None, None), (35.3, None, None)] | 18 | 16 | 15 |
10.1021_jacs.2c11552 | N#Cc1ccc(CCc2ccccc2)cc1 | 13 | 13 | [0.11980699 0.26953127 0.31190259 0.34804689] | [0.11702666 0.35273438 0.47392009 0.36757814] | 1H NMR | 500 MHz | CDCl3 | 7.55 (d, J = 8.3 Hz, 2H), 7.30-7.18 (m, 5H), 7.12 (d, J = 6.9 Hz, 2H), 3.01-2.96 (m, 2H), 2.94-2.89 (m, 2H) | null | [('d', ['8.3Hz'], '2H', 7.55, 7.55), ('m', [], '5H', 7.3, 7.18), ('d', ['6.9Hz'], '2H', 7.12, 7.12), ('m', [], '2H', 3.01, 2.96), ('m', [], '2H', 2.94, 2.89)] | 13 | 7 | 13 |
10.1021_jacs.2c11552 | N#Cc1ccc(CCc2ccccc2)cc1 | 13 | 13 | [0.11980699 0.26953127 0.31190259 0.34804689] | [0.11702666 0.35273438 0.47392009 0.36757814] | 13C NMR | 126 MHz | CDCl3 | 147.4, 140.8, 132.3, 129.5, 128.6, 128.6, 126.4, 119.2, 110.0, 38.1, 37.4 | null | [(147.4, None, None), (140.8, None, None), (132.3, None, None), (129.5, None, None), (128.6, None, None), (128.6, None, None), (126.4, None, None), (119.2, None, None), (110.0, None, None), (38.1, None, None), (37.4, None, None)] | 15 | 11 | 11 |
10.1021_jacs.2c11552 | Cc1ccccc1CCN1CCN(C(=O)OC(C)(C)C)CC1 | 13 | 13 | [0.11879597 0.54921877 0.29547336 0.62109379] | [0.11690029 0.63085941 0.60409012 0.64570317] | 1H NMR | 500 MHz | CDCl3 | 7.16-7.09 (m, 4H), 3.48 (m, 4H), 2.83-2.78 (m, 2H), 2.58-2.52 (m, 2H), 2.49 (m, 4H), 2.32 (s, 3H), 1.47 (s, 9H) | null | [('m', [], '4H', 7.16, 7.09), ('m', [], '4H', 3.48, 3.48), ('m', [], '2H', 2.83, 2.78), ('m', [], '2H', 2.58, 2.52), ('m', [], '4H', 2.49, 2.49), ('s', [], '3H', 2.32, 2.32), ('s', [], '9H', 1.47, 1.47)] | 28 | 10 | 28 |
10.1021_jacs.2c11552 | Cc1ccccc1CCN1CCN(C(=O)OC(C)(C)C)CC1 | 13 | 13 | [0.11879597 0.54921877 0.29547336 0.62109379] | [0.11690029 0.63085941 0.60409012 0.64570317] | 13C NMR | 126 MHz | CDCl3 | 154.9, 138.4, 136.1, 130.4, 129.4, 126.4, 126.2, 79.8, 59.4, 53.2, 43.8, 30.9, 28.6, 19.5 | null | [(154.9, None, None), (138.4, None, None), (136.1, None, None), (130.4, None, None), (129.4, None, None), (126.4, None, None), (126.2, None, None), (79.8, None, None), (59.4, None, None), (53.2, None, None), (43.8, None, None), (30.9, None, None), (28.6, None, None), (19.5, None, None)] | 18 | 14 | 14 |
10.1021_jacs.2c11552 | c1(C#N)ccc(CC2CN(Cc3ccc(F)cc3)CCO2)cc1 | 14 | 14 | [0.11980699 0.09497071 0.34728862 0.19570314] | [0.11576287 0.21523439 0.88667287 0.3980469 ] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.52 (m, 2H), 7.34-7.20 (m, 4H), 7.05-6.94 (m, 2H), 3.86-3.69 (m, 2H), 3.58 (td, J = 11.3, 2.5 Hz, 1H), 3.51-3.38 (m, 2H), 2.83 (dd, J = 14.1, 8.0 Hz, 1H), 2.77-2.65 (m, 2H), 2.62 (m, 1H), 2.14 (td, J = 11.4, 3.3 Hz, 1H), 1.93 (dd, J = 11.2, 9.9 Hz, 1H) | null | [('m', [], '2H', 7.6, 7.52), ('m', [], '4H', 7.34, 7.2), ('m', [], '2H', 7.05, 6.94), ('m', [], '2H', 3.86, 3.69), ('td', ['11.3Hz', '2.5Hz'], '1H', 3.58, 3.58), ('m', [], '2H', 3.51, 3.38), ('dd', ['14.1Hz', '8.0Hz'], '1H', 2.83, 2.83), ('m', [], '2H', 2.77, 2.65), ('m', [], '1H', 2.62, 2.62), ('td', ['11.4Hz', '3.3Hz... | 19 | 10 | 19 |
10.1021_jacs.2c11552 | c1(C#N)ccc(CC2CN(Cc3ccc(F)cc3)CCO2)cc1 | 14 | 14 | [0.11980699 0.09497071 0.34728862 0.19570314] | [0.11576287 0.21523439 0.88667287 0.3980469 ] | 13C NMR | 101 MHz | CDCl3 | 162.2 (d, J = 245.4 Hz), 144.1, 133.3 (d, J = 3.1 Hz), 132.2, 130.7 (d, J = 8.0 Hz), 130.2, 119.1, 115.2 (d, J = 21.2 Hz), 110.3, 75.9, 66.9, 62.4, 58.2, 52.8, 40.2 | null | [(162.2, 'd', 245.4), (144.1, None, None), (133.3, 'd', 3.1), (132.2, None, None), (130.7, 'd', 8.0), (130.2, None, None), (119.1, None, None), (115.2, 'd', 21.2), (110.3, None, None), (75.9, None, None), (66.9, None, None), (62.4, None, None), (58.2, None, None), (52.8, None, None), (40.2, None, None)] | 19 | 15 | 15 |
10.1021_jacs.2c11552 | c1(C#N)ccc(CC2CN(Cc3ccc(F)cc3)CCO2)cc1 | 14 | 14 | [0.11980699 0.09497071 0.34728862 0.19570314] | [0.11576287 0.21523439 0.88667287 0.3980469 ] | 19F NMR | 377 MHz | CDCl3 | -115.46 | null | [(-115.46, None, None)] | 1 | 1 | 1 |
10.1021_jacs.2c11552 | CC1(C)OB(c2ccc(CCc3ccccc3)cc2)OC1(C)C | 14 | 14 | [0.12081802 0.42656253 0.30406713 0.51718752] | [0.11500461 0.52109377 0.88667287 0.71640631] | 1H NMR | 400 MHz | CDCl3 | 7.76-7.71 (m, 2H), 7.28 (dt, J = 7.5, 1.2 Hz, 2H), 7.22-7.15 (m, 5H), 2.96-2.90 (m, 4H), 1.34 (s, 12H) | null | [('m', [], '2H', 7.76, 7.71), ('dt', ['7.5Hz', '1.2Hz'], '2H', 7.28, 7.28), ('m', [], '5H', 7.22, 7.15), ('m', [], '4H', 2.96, 2.9), ('s', [], '12H', 1.34, 1.34)] | 25 | 8 | 25 |
10.1021_jacs.2c11552 | CC1(C)OB(c2ccc(CCc3ccccc3)cc2)OC1(C)C | 14 | 14 | [0.12081802 0.42656253 0.30406713 0.51718752] | [0.11500461 0.52109377 0.88667287 0.71640631] | 13C NMR | 101 MHz | CDCl3 | 145.3, 141.8, 135.0, 128.6, 128.5, 128.1, 126.1, 83.8, 38.3, 37.9, 25.0 | null | [(145.3, None, None), (141.8, None, None), (135.0, None, None), (128.6, None, None), (128.5, None, None), (128.1, None, None), (126.1, None, None), (83.8, None, None), (38.3, None, None), (37.9, None, None), (25.0, None, None)] | 20 | 12 | 11 |
10.1021_jacs.2c11552 | C(=O)(OC)c1ccc(CCc2ccccc2)cc1 | 14 | 14 | [0.11803769 0.73671877 0.33161767 0.81015631] | [0.11727941 0.81250008 0.50551476 0.82812508] | 1H NMR | 500 MHz | CDCl3 | 7.94 (d, J = 7.8 Hz, 2H), 7.41-6.95 (m, 7H), 3.89 (s, 3H), 3.07-2.81 (m, 4H) | null | [('d', ['7.8Hz'], '2H', 7.94, 7.94), ('m', [], '7H', 7.41, 6.95), ('s', [], '3H', 3.89, 3.89), ('m', [], '4H', 3.07, 2.81)] | 16 | 8 | 16 |
10.1021_jacs.2c11552 | C(=O)(OC)c1ccc(CCc2ccccc2)cc1 | 14 | 14 | [0.11803769 0.73671877 0.33161767 0.81015631] | [0.11727941 0.81250008 0.50551476 0.82812508] | 13C NMR | 126 MHz | CDCl3 | 167.2, 147.3, 141.3, 129.8, 128.7, 128.6, 128.5, 128.1, 126.2, 52.0, 38.0, 37.6 | null | [(167.2, None, None), (147.3, None, None), (141.3, None, None), (129.8, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.1, None, None), (126.2, None, None), (52.0, None, None), (38.0, None, None), (37.6, None, None)] | 16 | 12 | 12 |
10.1021_jacs.2c11552 | COc1ccccc1CCc1ccccc1 | 15 | 15 | [0.11980699 0.20078125 0.27146141 0.26328127] | [0.11829045 0.26796877 0.52573534 0.28281252] | 1H NMR | 500 MHz | CDCl3 | 7.27 (m, 2H), 7.19 (m, 4H), 7.10 (dd, J = 7.7, 1.7 Hz, 1H), 6.89-6.84 (m, 2H), 3.82 (s, 3H), 2.95-2.84 (m, 4H) | null | [('m', [], '2H', 7.27, 7.27), ('m', [], '4H', 7.19, 7.19), ('dd', ['7.7Hz', '1.7Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 6.89, 6.84), ('s', [], '3H', 3.82, 3.82), ('m', [], '4H', 2.95, 2.84)] | 16 | 10 | 16 |
10.1021_jacs.2c11552 | COc1ccccc1CCc1ccccc1 | 15 | 15 | [0.11980699 0.20078125 0.27146141 0.26328127] | [0.11829045 0.26796877 0.52573534 0.28281252] | 13C NMR | 126 MHz | CDCl3 | 157.7, 142.7, 130.4, 130.0, 128.6, 128.4, 127.3, 125.9, 120.5, 110.4, 55.4, 36.4, 32.6 | null | [(157.7, None, None), (142.7, None, None), (130.4, None, None), (130.0, None, None), (128.6, None, None), (128.4, None, None), (127.3, None, None), (125.9, None, None), (120.5, None, None), (110.4, None, None), (55.4, None, None), (36.4, None, None), (32.6, None, None)] | 15 | 13 | 13 |
10.1021_jacs.2c11552 | c1(C(F)(F)F)ccc(CCc2ccc3c(c2)OCO3)cc1 | 15 | 15 | [0.12031251 0.77617191 0.30027574 0.83281253] | [0.11942786 0.84140631 0.58639711 0.85703131] | 1H NMR | 500 MHz | CDCl3 | 7.53 (m, 2H), 7.26 (m, 2H), 6.72 (d, J = 7.8 Hz, 1H), 6.66 (d, J = 1.7 Hz, 1H), 6.59 (dd, J = 7.9, 1.7 Hz, 1H), 5.93 (s, 2H), 2.97-2.90 (m, 2H), 2.88-2.80 (m, 2H) | null | [('m', [], '2H', 7.53, 7.53), ('m', [], '2H', 7.26, 7.26), ('d', ['7.8Hz'], '1H', 6.72, 6.72), ('d', ['1.7Hz'], '1H', 6.66, 6.66), ('dd', ['7.9Hz', '1.7Hz'], '1H', 6.59, 6.59), ('s', [], '2H', 5.93, 5.93), ('m', [], '2H', 2.97, 2.9), ('m', [], '2H', 2.88, 2.8)] | 13 | 8 | 13 |
10.1021_jacs.2c11552 | c1(C(F)(F)F)ccc(CCc2ccc3c(c2)OCO3)cc1 | 15 | 15 | [0.12031251 0.77617191 0.30027574 0.83281253] | [0.11942786 0.84140631 0.58639711 0.85703131] | 13C NMR | 126 MHz | CDCl3 | 147.8, 146.0, 145.8, 135.0, 128.9, 128.5 (q, JCF = 31 Hz), 125.4 (q, JCF = 4 Hz, 2C), 124.5 (q, JCF = 272 Hz), 123.4, 109.0, 108.3, 101.0, 38.0, 37.4 | null | [(147.8, None, None), (146.0, None, None), (145.8, None, None), (135.0, None, None), (128.9, None, None), (128.5, 'q', 31.0), (125.4, 'q', 4.0), (124.5, 'q', 272.0), (123.4, None, None), (109.0, None, None), (108.3, None, None), (101.0, None, None), (38.0, None, None), (37.4, None, None)] | 16 | 14 | 14 |
10.1021_jacs.2c11552 | c1(C(F)(F)F)ccc(CCc2ccc3c(c2)OCO3)cc1 | 15 | 15 | [0.12031251 0.77617191 0.30027574 0.83281253] | [0.11942786 0.84140631 0.58639711 0.85703131] | 19F NMR | 377 MHz | CDCl3 | -62.29 | null | [(-62.29, None, None)] | 3 | 1 | 1 |
10.1021_jacs.2c11552 | C(F)(F)(F)c1ccc(CCC=C(C)C)cc1 | 16 | 16 | [0.11980699 0.26093751 0.30381436 0.30507814] | [0.11475184 0.32285159 0.8841453 0.49570315] | 1H NMR | 500 MHz | CDCl3 | 7.53 (m, 2H), 7.29 (m, 2H), 5.18-5.11 (m, 1H), 2.69 (t, J = 7.7 Hz, 2H), 2.31 (m, 2H), 1.69 (s, 3H), 1.55 (s, 3H) | null | [('m', [], '2H', 7.53, 7.53), ('m', [], '2H', 7.29, 7.29), ('m', [], '1H', 5.18, 5.11), ('t', ['7.7Hz'], '2H', 2.69, 2.69), ('m', [], '2H', 2.31, 2.31), ('s', [], '3H', 1.69, 1.69), ('s', [], '3H', 1.55, 1.55)] | 15 | 6 | 15 |
10.1021_jacs.2c11552 | C(F)(F)(F)c1ccc(CCC=C(C)C)cc1 | 16 | 16 | [0.11980699 0.26093751 0.30381436 0.30507814] | [0.11475184 0.32285159 0.8841453 0.49570315] | 13C NMR | 126 MHz | CDCl3 | 146.6, 132.9, 128.9, 128.2 (q, JCF =32.1 Hz), 125.3 (q, JCF =3.8 Hz), 124.5 (q, JCF =271.9 Hz), 36.1, 29.9, 25.8, 17.8 19 | null | [(146.6, None, None), (17.8, None, None), (132.9, None, None), (128.9, None, None), (128.2, 'q', 32.1), (125.3, 'q', 3.8), (124.5, 'q', 271.9), (36.1, None, None), (29.9, None, None), (25.8, None, None), (19.0, None, None)] | 13 | 10 | 11 |
10.1021_jacs.2c11552 | C(=O)(CCCc1ccccn1)OCC | 16 | 16 | [0.11980699 0.51562504 0.28612134 0.55859379] | [0.11778494 0.56328128 0.53079049 0.57890628] | 1H NMR | 500 MHz | CDCl3 | 8.52 (m, 1H), 7.58 (td, J = 7.7, 1.8 Hz, 1H), 7.14 (d, J = 7.7 Hz, 1H), 7.10 (m, 1H), 4.11 (q, J = 7.3 Hz, 2H), 2.82 (m, 2H), 2.35 (t, J = 7.5 Hz, 2H), 2.07 (p, J = 7.5 Hz, 2H), 1.24 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 8.52, 8.52), ('td', ['7.7Hz', '1.8Hz'], '1H', 7.58, 7.58), ('d', ['7.7Hz'], '1H', 7.14, 7.14), ('m', [], '1H', 7.1, 7.1), ('q', ['7.3Hz'], '2H', 4.11, 4.11), ('m', [], '2H', 2.82, 2.82), ('t', ['7.5Hz'], '2H', 2.35, 2.35), ('p', ['7.5Hz'], '2H', 2.07, 2.07), ('t', ['7.3Hz'], '3H', 1.24, 1.24)] | 15 | 9 | 15 |
10.1021_jacs.2c11552 | C(=O)(CCCc1ccccn1)OCC | 16 | 16 | [0.11980699 0.51562504 0.28612134 0.55859379] | [0.11778494 0.56328128 0.53079049 0.57890628] | 13C NMR | 126 MHz | CDCl3 | 173.5, 161.3, 149.4, 136.5, 123.0, 121.3, 60.4, 37.6, 33.9, 25.0, 14.4 | null | [(173.5, None, None), (161.3, None, None), (149.4, None, None), (136.5, None, None), (123.0, None, None), (121.3, None, None), (60.4, None, None), (37.6, None, None), (33.9, None, None), (25.0, None, None), (14.4, None, None)] | 11 | 11 | 11 |
10.1021_jacs.2c11552 | C(F)(F)(F)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1 | 16 | 16 | [0.11980699 0.73828133 0.29875921 0.81015631] | [0.1167739 0.81406256 0.79568018 0.82968756] | 1H NMR | 500 MHz | CDCl3 | 7.56 (m, 2H), 7.31 (m, 2H), 4.27 (br s, 2H), 2.81 (s, 2H), 2.71 (m, 1H), 1.86-1.79 (m, 2H), 1.63 (m, 2H), 1.49 (s, 9H) | null | [('m', [], '2H', 7.56, 7.56), ('m', [], '2H', 7.31, 7.31), ('brs', [], '2H', 4.27, 4.27), ('s', [], '2H', 2.81, 2.81), ('m', [], '1H', 2.71, 2.71), ('m', [], '2H', 1.86, 1.79), ('m', [], '2H', 1.63, 1.63), ('s', [], '9H', 1.49, 1.49)] | 22 | 6 | 22 |
10.1021_jacs.2c11552 | C(F)(F)(F)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1 | 16 | 16 | [0.11980699 0.73828133 0.29875921 0.81015631] | [0.1167739 0.81406256 0.79568018 0.82968756] | 13C NMR | 126 MHz | CDCl3 | 155.0, 149.9, 128.9 (q, JCF = 32.2 Hz), 127.3, 125.9 (q, JCF = 272.1 Hz), 125.6 (q, JCF = 3.8 Hz), 79.7, 44.3 (br), 42.8, 33.1, 28.6 | null | [(155.0, None, None), (149.9, None, None), (128.9, 'q', 32.2), (127.3, None, None), (125.9, 'q', 272.1), (125.6, 'q', 3.8), (79.7, None, None), (44.3, None, None), (42.8, None, None), (33.1, None, None), (28.6, None, None)] | 17 | 11 | 11 |
10.1021_jacs.2c11552 | C(F)(F)(F)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1 | 16 | 16 | [0.11980699 0.73828133 0.29875921 0.81015631] | [0.1167739 0.81406256 0.79568018 0.82968756] | 19F NMR | 377 MHz | CDCl3 | -62.36 | null | [(-62.36, None, None)] | 3 | 1 | 1 |
10.1021_jacs.2c11552 | c1(C#N)ccc(CCCN2C(=O)c3ccccc3C2=O)cc1 | 17 | 17 | [0.11955423 0.21640625 0.27196692 0.30703127] | [0.11525736 0.31015627 0.68143388 0.32500003] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.65 (m, 4H), 7.55-7.48 (m, 2H), 7.33-7.24 (m, 2H), 3.74 (t, J = 7.0 Hz, 2H), 2.74 (t, J = 7.7 Hz, 2H), 2.05 (m, 2H) | null | [('m', [], '4H', 7.88, 7.65), ('m', [], '2H', 7.55, 7.48), ('m', [], '2H', 7.33, 7.24), ('t', ['7.0Hz'], '2H', 3.74, 3.74), ('t', ['7.7Hz'], '2H', 2.74, 2.74), ('m', [], '2H', 2.05, 2.05)] | 14 | 7 | 14 |
10.1021_jacs.2c11552 | c1(C#N)ccc(CCCN2C(=O)c3ccccc3C2=O)cc1 | 17 | 17 | [0.11955423 0.21640625 0.27196692 0.30703127] | [0.11525736 0.31015627 0.68143388 0.32500003] | 13C NMR | 101 MHz | CDCl3 | 168.5, 146.8, 134.2, 134.0, 132.6, 132.3, 132.1, 129.2, 123.3, 119.1, 110.0, 37.6, 33.4, 29.3 | null | [(168.5, None, None), (146.8, None, None), (134.2, None, None), (134.0, None, None), (132.6, None, None), (132.3, None, None), (132.1, None, None), (129.2, None, None), (123.3, None, None), (119.1, None, None), (110.0, None, None), (37.6, None, None), (33.4, None, None), (29.3, None, None)] | 18 | 12 | 14 |
10.1021_jacs.2c11552 | c1(CCC)nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2CCc2ccccc2)cc1 | 17 | 17 | [0.11955423 0.50468753 0.39303771 0.60234378] | [0.11727941 0.60625003 0.75119487 0.63906255] | 1H NMR | 500 MHz | CDCl3 | 7.84-7.76 (m, 1H), 7.57-7.38 (m, 3H), 7.38-7.32 (m, 1H), 7.32-7.26 (m, 4H), 7.26-7.17 (m, 2H), 7.16-7.00 (m, 4H), 6.91-6.86 (m, 1H), 5.45 (d, J = 6.9 Hz, 2H), 3.77 (d, J = 3.1 Hz, 2H), 3.01 (s, 2H), 2.97-2.90 (m, 4H), 2.85-2.75 (m, 4H), 2.71-2.64 (m, 1H), 2.08 (s, 2H), 1.91-1.84 (m, 2H), 1.10-0.99 (m, 3H) | null | [('m', [], '1H', 7.84, 7.76), ('m', [], '3H', 7.57, 7.38), ('m', [], '1H', 7.38, 7.32), ('m', [], '4H', 7.32, 7.26), ('m', [], '2H', 7.26, 7.17), ('m', [], '4H', 7.16, 7.0), ('m', [], '1H', 6.91, 6.86), ('d', ['6.9Hz'], '2H', 5.45, 5.45), ('d', ['3.1Hz'], '2H', 3.77, 3.77), ('s', [], '2H', 3.01, 3.01), ('m', [], '4H', ... | 38 | 23 | 38 |
10.1021_jacs.2c11552 | c1(CCC)nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2CCc2ccccc2)cc1 | 17 | 17 | [0.11955423 0.50468753 0.39303771 0.60234378] | [0.11727941 0.60625003 0.75119487 0.63906255] | 13C NMR | 101 MHz | CDCl3 | 156.6, 154.8, 143.3, 143.0, 141.6, 141.2, 139.1, 136.8, 135.2, 134.6, 130.1, 129.9, 129.5, 129.5, 129.3, 128.9, 128.3, 128.3, 127.7, 127.1, 126.7, 126.1, 126.0, 125.9, 124.0, 123.9, 122.6, 122.4, 119.6, 109.6, 108.9, 47.1, 38.1, 37.6, 35.3, 31.8, 30.0, 21.9, 17.0, 14.2 | null | [(156.6, None, None), (154.8, None, None), (143.3, None, None), (143.0, None, None), (141.6, None, None), (141.2, None, None), (139.1, None, None), (136.8, None, None), (135.2, None, None), (134.6, None, None), (130.1, None, None), (129.9, None, None), (129.5, None, None), (129.5, None, None), (129.3, None, None), (128... | 40 | 36 | 40 |
10.1021_jacs.2c11552 | C(Oc1ccc(-c2nc(C)c(CCc3ccccc3)s2)cc1C#N)C(C)C | 18 | 18 | [0.12031251 0.11191407 0.37660848 0.18925782] | [0.11765855 0.19775393 0.62835484 0.21328127] | 1H NMR | 400 MHz | CDCl3 | 8.05 (d, J = 2.3 Hz, 1H), 7.99 (dd, J = 8.8, 2.3 Hz, 1H), 7.33-7.13 (m, 5H), 6.97 (d, J = 9.0 Hz, 1H), 3.87 (d, J = 6.5 Hz, 2H), 3.06 (t, J = 7.5 Hz, 2H), 2.93 (t, J = 7.6 Hz, 2H), 2.23 (s, 3H), 2.22-2.13 (m, 1H), 1.08 (d, J = 6.7 Hz, 6H) | null | [('d', ['2.3Hz'], '1H', 8.05, 8.05), ('dd', ['8.8Hz', '2.3Hz'], '1H', 7.99, 7.99), ('m', [], '5H', 7.33, 7.13), ('d', ['9.0Hz'], '1H', 6.97, 6.97), ('d', ['6.5Hz'], '2H', 3.87, 3.87), ('t', ['7.5Hz'], '2H', 3.06, 3.06), ('t', ['7.6Hz'], '2H', 2.93, 2.93), ('s', [], '3H', 2.23, 2.23), ('m', [], '1H', 2.22, 2.13), ('d', ... | 24 | 12 | 24 |
10.1021_jacs.2c11552 | C(Oc1ccc(-c2nc(C)c(CCc3ccccc3)s2)cc1C#N)C(C)C | 18 | 18 | [0.12031251 0.11191407 0.37660848 0.18925782] | [0.11765855 0.19775393 0.62835484 0.21328127] | 13C NMR | 101 MHz | CDCl3 | 161.6, 161.3, 149.6, 140.5, 131.9, 131.7, 131.4, 128.6, 128.6, 127.3, 126.5, 115.9, 113.6, 112.6, 102.7, 75.7, 37.8, 28.7, 28.3, 19.2 (2C), 17.3, 14.9 | null | [(161.6, None, None), (161.3, None, None), (149.6, None, None), (140.5, None, None), (131.9, None, None), (131.7, None, None), (131.4, None, None), (128.6, None, None), (128.6, None, None), (127.3, None, None), (126.5, None, None), (115.9, None, None), (113.6, None, None), (112.6, None, None), (102.7, None, None), (75.... | 23 | 20 | 22 |
10.1021_jacs.2c11552 | N(CCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C | 20 | 20 | [0.12107077 0.28535157 0.35512411 0.39707034] | [0.11727941 0.40000002 0.8856618 0.51953129] | 1H NMR | 500 MHz | CDCl3 | 7.95 (s, 1H), 7.73 (d, J = 7.3 Hz, 1H), 7.64 (t, J = 7.7 Hz, 1H), 7.53 (d, J = 7.7 Hz, 1H), 4.97 (dd, J = 12.3, 5.4 Hz, 1H), 4.64 (s, 1H), 3.18 (m, 2H), 3.09 (dd, J = 9.1, 6.4 Hz, 2H), 2.96-2.69 (m, 3H), 2.20-2.12 (m, 1H), 1.69 (p, J = 7.6 Hz, 2H), 1.62-1.54 (m, 2H), 1.44 (s, 9H) | null | [('s', [], '1H', 7.95, 7.95), ('d', ['7.3Hz'], '1H', 7.73, 7.73), ('t', ['7.7Hz'], '1H', 7.64, 7.64), ('d', ['7.7Hz'], '1H', 7.53, 7.53), ('dd', ['12.3Hz', '5.4Hz'], '1H', 4.97, 4.97), ('s', [], '1H', 4.64, 4.64), ('m', [], '2H', 3.18, 3.18), ('dd', ['9.1Hz', '6.4Hz'], '2H', 3.09, 3.09), ('m', [], '3H', 2.96, 2.69), ('... | 27 | 13 | 27 |
10.1021_jacs.2c11552 | C(=O)(CCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OCC | 20 | 20 | [0.11980699 0.66289066 0.33060665 0.77382814] | [0.11601563 0.77773439 0.88465084 0.89687502] | 1H NMR | 500 MHz | CDCl3 | 7.95 (s, 1H), 7.80-7.69 (dd, J = 7.6, 1.1 Hz, 1H), 7.65 (t, J = 7.6 Hz, 1H), 7.58-7.53 (d, J = 7.6 Hz, 1H), 4.97 (dd, J = 12.4, 5.4 Hz, 1H), 4.13 (q, J = 7.1, 2H), 3.13 (td, J = 7.3, 2.1 Hz, 2H), 2.96-2.66 (m, 3H), 2.39 (t, J = 7.4 Hz, 2H), 2.20-2.09 (m, 1H), 2.03-1.97 (m, 2H), 1.26 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 7.95, 7.95), ('dd', ['7.6Hz', '1.1Hz'], '1H', 7.8, 7.69), ('t', ['7.6Hz'], '1H', 7.65, 7.65), ('d', ['7.6Hz'], '1H', 7.58, 7.53), ('dd', ['12.4Hz', '5.4Hz'], '1H', 4.97, 4.97), ('q', "['7.1Hz']", '2H', 4.13, 4.13), ('td', ['7.3Hz', '2.1Hz'], '2H', 3.13, 3.13), ('m', [], '3H', 2.96, 2.66), ('t', ['7.4Hz... | 20 | 12 | 20 |
10.1021_jacs.2c11552 | C(=O)(CCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OCC | 20 | 20 | [0.11980699 0.66289066 0.33060665 0.77382814] | [0.11601563 0.77773439 0.88465084 0.89687502] | 13C NMR | 126 MHz | CDCl3 | 173.1, 170.6, 167.9, 167.7, 167.2, 142.4, 136.0, 134.3, 132.3, 128.2, 121.9, 60.4, 49.2, 33.7, 31.4, 30.5, 30.0, 25.8, 22.7 | null | [(173.1, None, None), (170.6, None, None), (167.9, None, None), (167.7, None, None), (167.2, None, None), (142.4, None, None), (136.0, None, None), (134.3, None, None), (132.3, None, None), (128.2, None, None), (121.9, None, None), (60.4, None, None), (49.2, None, None), (33.7, None, None), (31.4, None, None), (30.5, N... | 19 | 19 | 19 |
10.1021_jacs.2c11552 | C(COCCOCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OCc1ccccc1 | 21 | 21 | [0.12043888 0.25156252 0.41351106 0.36484377] | [0.11626839 0.36933595 0.88363977 0.45390628] | 1H NMR | 500 MHz | CDCl3 | 7.98 (s, 1H), 7.73 (dd, J = 7.0, 1.3 Hz, 1H), 7.66-7.56 (m, 2H), 7.33 7.36-7.31 (m, 4H), 7.30-7.25 (m, 1H), 4.96 (dd, J = 12.3, 5.4 Hz, 1H), 4.56 (s, 2H), 3.78 (t, J = 6.5 Hz, 2H), 3.67-3.58 (m, 8H), 3.37 (t, J = 6.5 Hz, 2H), 2.90 (dt, J = 16.5, 3.5 Hz, 1H), 2.87-2.67 (m, 2H), 2.19-2.09 (m, 1H) | null | [('s', [], '1H', 7.98, 7.98), ('dd', ['7.0Hz', '1.3Hz'], '1H', 7.73, 7.73), ('m', [], '2H', 7.66, 7.56), ('m', [], '4H', 7.36, 7.31), ('m', [], '1H', 7.3, 7.25), ('dd', ['12.3Hz', '5.4Hz'], '1H', 4.96, 4.96), ('s', [], '2H', 4.56, 4.56), ('t', ['6.5Hz'], '2H', 3.78, 3.78), ('m', [], '8H', 3.67, 3.58), ('t', ['6.5Hz'], ... | 28 | 17 | 28 |
10.1021_jacs.2c11552 | C(COCCOCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OCc1ccccc1 | 21 | 21 | [0.12043888 0.25156252 0.41351106 0.36484377] | [0.11626839 0.36933595 0.88363977 0.45390628] | 13C NMR | 126 MHz | CDCl3 | 170.7, 167.9, 167.8, 167.2, 140.0, 138.3, 136.9, 134.0, 132.2, 128.4, 128.4, 127.8, 127.6, 122.0, 73.3, 70.7, 70.6, 70.2, 69.5, 49.1, 31.5, 31.4, 22.7 | null | [(170.7, None, None), (167.9, None, None), (167.8, None, None), (167.2, None, None), (140.0, None, None), (138.3, None, None), (136.9, None, None), (134.0, None, None), (132.2, None, None), (128.4, None, None), (128.4, None, None), (127.8, None, None), (127.6, None, None), (122.0, None, None), (73.3, None, None), (70.7... | 26 | 24 | 23 |
10.1021_jacs.2c11552 | N1(C(=O)OC(C)(C)C)CCC(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 | 21 | 21 | [0.11980699 0.61328129 0.30735295 0.72656258] | [0.11424633 0.73046883 0.88465084 0.90234383] | 1H NMR | 500 MHz | CDCl3 | 8.00 (s, 1H), 7.75 (d, J = 7.7 Hz, 1H), 7.70 (t, J = 7.7 Hz, 1H), 7.61 (d, J = 7.7 Hz, 1H), 4.98 (dd, J = 12.3, 5.4 Hz, 1H), 4.28 (br, 2H), 3.86 (tt, J = 12.1, 3.4 Hz, 1H), 2.95-2.67 (m, 4H), 2.20-2.12 (m, 1H), 1.88-1.82 (m, 2H), 1.69-1.63 (m, 3H), 1.49 (s, 9H) | null | [('s', [], '1H', 8.0, 8.0), ('d', ['7.7Hz'], '1H', 7.75, 7.75), ('t', ['7.7Hz'], '1H', 7.7, 7.7), ('d', ['7.7Hz'], '1H', 7.61, 7.61), ('dd', ['12.3Hz', '5.4Hz'], '1H', 4.98, 4.98), ('br', [], '2H', 4.28, 4.28), ('tt', ['12.1Hz', '3.4Hz'], '1H', 3.86, 3.86), ('m', [], '4H', 2.95, 2.67), ('m', [], '1H', 2.2, 2.12), ('m',... | 27 | 11 | 27 |
10.1021_jacs.2c11552 | N1(C(=O)OC(C)(C)C)CCC(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 | 21 | 21 | [0.11980699 0.61328129 0.30735295 0.72656258] | [0.11424633 0.73046883 0.88465084 0.90234383] | 13C NMR | 126 MHz | CDCl3 | 170.6, 167.9, 167.9, 167.0, 154.8, 146.6, 134.7, 132.3, 132.3, 127.4, 121.9, 79.6, 49.2, 36.6, 32.1, 31.4, 29.7, 28.5, 22.7 | null | [(170.6, None, None), (167.9, None, None), (167.9, None, None), (167.0, None, None), (154.8, None, None), (146.6, None, None), (134.7, None, None), (132.3, None, None), (132.3, None, None), (127.4, None, None), (121.9, None, None), (79.6, None, None), (49.2, None, None), (36.6, None, None), (32.1, None, None), (31.4, N... | 23 | 19 | 19 |
10.1021_jacs.2c11552 | N(CCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C | 22 | 22 | [0.11980699 0.12988282 0.35916821 0.24902346] | [0.11626839 0.25312501 0.88465084 0.35468751] | 1H NMR | 500 MHz | CDCl3 | 7.98 (s, 1H), 7.79 (d, J = 7.7 Hz, 1H), 7.69 (s, 1H), 7.56 (d, J = 7.7 Hz, 1H), 4.97 (dd, J = 12.4, 5.3 Hz, 1H), 4.54 (br, 1H), 3.16 (q, J = 6.7 Hz, 2H), 2.95-2.89 (m, 1H), 2.89-2.66 (m, 4H), 2.19-2.11 (m, 1H), 1.81-1.64 (m, 2H), 1.53-1.48 (m, 2H), 1.44 (s, 9H) | null | [('s', [], '1H', 7.98, 7.98), ('d', ['7.7Hz'], '1H', 7.79, 7.79), ('s', [], '1H', 7.69, 7.69), ('d', ['7.7Hz'], '1H', 7.56, 7.56), ('dd', ['12.4Hz', '5.3Hz'], '1H', 4.97, 4.97), ('br', [], '1H', 4.54, 4.54), ('q', ['6.7Hz'], '2H', 3.16, 3.16), ('m', [], '1H', 2.95, 2.89), ('m', [], '4H', 2.89, 2.66), ('m', [], '1H', 2.... | 27 | 13 | 27 |
10.1021_jacs.2c11552 | N(CCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C | 22 | 22 | [0.11980699 0.12988282 0.35916821 0.24902346] | [0.11626839 0.25312501 0.88465084 0.35468751] | 13C NMR | 126 MHz | CDCl3 | 170.7, 167.9, 167.4, 167.2, 156.0, 150.3, 134.6, 132.2, 129.5, 123.9, 123.7, 49.3, 40.1, 35.8, 31.4, 29.6, 28.4, 28.2, 22.7 | null | [(170.7, None, None), (167.9, None, None), (167.4, None, None), (167.2, None, None), (156.0, None, None), (150.3, None, None), (134.6, None, None), (132.2, None, None), (129.5, None, None), (123.9, None, None), (123.7, None, None), (49.3, None, None), (40.1, None, None), (35.8, None, None), (31.4, None, None), (29.6, N... | 22 | 20 | 19 |
10.1021_jacs.2c11552 | C(=O)(CCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)OCC | 22 | 22 | [0.12031251 0.51640628 0.33818937 0.6273438 ] | [0.11601563 0.63046877 0.88465084 0.73203131] | 1H NMR | 500 MHz | CDCl3 | 8.13 (s, 1H), 7.79 (d, J = 7.7 Hz, 1H), 7.71 (s, 1H), 7.57 (dd, J = 7.7, 1.5 Hz, 1H), 4.98 (dd, J = 12.3, 5.4 Hz, 1H), 4.18-4.08 (m, 2H), 2.96-2.68 (m, 4H), 2.47 (t, J = 7.2 Hz, 1H), 2.37-2.28 (m, 2H), 2.20-2.10 (m, 1H), 2.06-1.95 (m, 1H), 1.89 (p, J = 7.3 Hz, 1H), 1.25 (q, J = 7.1 Hz, 3H) | mixture of rotamers | [('s', [], '1H', 8.13, 8.13), ('d', ['7.7Hz'], '1H', 7.79, 7.79), ('s', [], '1H', 7.71, 7.71), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.57, 7.57), ('dd', ['12.3Hz', '5.4Hz'], '1H', 4.98, 4.98), ('m', [], '2H', 4.18, 4.08), ('m', [], '4H', 2.96, 2.68), ('t', ['7.2Hz'], '1H', 2.47, 2.47), ('m', [], '2H', 2.37, 2.28), ('m', [],... | 20 | 12 | 20 |
10.1021_jacs.2c11552 | C(=O)(CCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)OCC | 22 | 22 | [0.12031251 0.51640628 0.33818937 0.6273438 ] | [0.11601563 0.63046877 0.88465084 0.73203131] | 13C NMR | 126 MHz | CDCl3 | 172.9, 170.8, 168.0, 167.4, 167.2, 149.5, 134.6, 132.2, 129.7, 123.9, 123.8, 60.5, 49.3, 41.6, 35.4, 33.3, 31.4, 26.2, 22.7, 18.9, 14.2 | mixture of rotamers | [(172.9, None, None), (170.8, None, None), (168.0, None, None), (167.4, None, None), (167.2, None, None), (149.5, None, None), (134.6, None, None), (132.2, None, None), (129.7, None, None), (123.9, None, None), (123.8, None, None), (60.5, None, None), (49.3, None, None), (41.6, None, None), (35.4, None, None), (33.3, N... | 19 | 19 | 21 |
10.1021_jacs.2c11552 | C(COCCOCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)OCc1ccccc1 | 23 | 23 | [0.12031251 0.09550781 0.41502759 0.20800783] | [0.11576287 0.21093752 0.8841453 0.29609376] | 1H NMR | 500 MHz | CDCl3 | 8.09 (s, 1H), 7.79-7.73 (m, 2H), 7.61 (dd, J = 7.7, 1.5 Hz, 1H), 7.35-7.30 (m, 4H), 7.29-7.26 (m, 1H), 4.96 (dd, J = 12.4, 5.4 Hz, 1H), 4.56 (s, 2H), 3.74 (t, J = 6.5 Hz, 2H), 3.70-3.50 (m, 7H), 3.03 (t, J = 6.5 Hz, 2H), 2.96-2.68 (m, 4H), 2.17-2.09 (m, 1H) | null | [('s', [], '1H', 8.09, 8.09), ('m', [], '2H', 7.79, 7.73), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.61, 7.61), ('m', [], '4H', 7.35, 7.3), ('m', [], '1H', 7.29, 7.26), ('dd', ['12.4Hz', '5.4Hz'], '1H', 4.96, 4.96), ('s', [], '2H', 4.56, 4.56), ('t', ['6.5Hz'], '2H', 3.74, 3.74), ('m', [], '7H', 3.7, 3.5), ('t', ['6.5Hz'], '2... | 28 | 17 | 28 |
10.1021_jacs.2c11552 | C(COCCOCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)OCc1ccccc1 | 23 | 23 | [0.12031251 0.09550781 0.41502759 0.20800783] | [0.11576287 0.21093752 0.8841453 0.29609376] | 13C NMR | 126 MHz | CDCl3 | 170.8, 167.9, 167.4, 167.3, 147.4, 138.3, 135.2, 132.0, 129.7, 128.4, 127.7, 127.6, 124.3, 123.7, 73.3, 71.1, 70.7, 70.6, 70.5, 69.5, 49.3, 36.5, 31.4, 29.7, 22.7 | null | [(170.8, None, None), (167.9, None, None), (167.4, None, None), (167.3, None, None), (147.4, None, None), (138.3, None, None), (135.2, None, None), (132.0, None, None), (129.7, None, None), (128.4, None, None), (127.7, None, None), (127.6, None, None), (124.3, None, None), (123.7, None, None), (73.3, None, None), (71.1... | 26 | 24 | 25 |
10.1021_jacs.2c11552 | N1(C(=O)OC(C)(C)C)CCC(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 | 23 | 23 | [0.12056526 0.43828128 0.31518844 0.57343755] | [0.11626839 0.57812504 0.8826287 0.64531253] | 1H NMR | 500 MHz | CDCl3 | 8.09 (s, 1H), 7.82 (d, J = 7.7 Hz, 1H), 7.74 (s, 1H), 7.59 (dd, J = 7.8, 1.6 Hz, 1H), 4.98 (dd, J = 12.3, 5.4 Hz, 1H), 4.29 (br, 2H), 2.95-2.69 (m, 6H), 2.18-2.10 (m, 1H), 1.85 (d, J = 13.1 Hz, 2H), 1.72-1.60 (m, 2H), 1.49 (s, 9H) | null | [('s', [], '1H', 8.09, 8.09), ('d', ['7.7Hz'], '1H', 7.82, 7.82), ('s', [], '1H', 7.74, 7.74), ('dd', ['7.8Hz', '1.6Hz'], '1H', 7.59, 7.59), ('dd', ['12.3Hz', '5.4Hz'], '1H', 4.98, 4.98), ('br', [], '2H', 4.29, 4.29), ('m', [], '6H', 2.95, 2.69), ('m', [], '1H', 2.18, 2.1), ('d', ['13.1Hz'], '2H', 1.85, 1.85), ('m', []... | 27 | 11 | 27 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)N2C(c3ccccc3)(c3ccccc3)C2)cc1 | 14 | 14 | [0.47539396 0.61171876 0.52514448 0.64453125] | [0.114979 0.64687501 0.88334828 0.70937501] | 1H NMR | 300 MHz | CDCl3 | 7.70 (d, J = 8.3 Hz, 2H), 7.43-7.34 (m, 4H), 7.34-7.23 (m, 8H), 3.08 (s, 2H), 2.43 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.7, 7.7), ('m', [], '4H', 7.43, 7.34), ('m', [], '8H', 7.34, 7.23), ('s', [], '2H', 3.08, 3.08), ('s', [], '3H', 2.43, 2.43)] | 19 | 7 | 19 |
10.1021_jacs.5b02503 | CC(C)(C)OC(=O)NS(C)(=O)=O | 17 | 17 | [0.46931332 0.15820312 0.53122507 0.18046876] | [0.11608456 0.18251955 0.88555939 0.35273438] | 1H NMR | 500 MHz | CDCl3 | 6.96 (brs, 1H), 3.28 (s, 3H), 1.52 (s, 9H) | null | [('brs', [], '1H', 6.96, 6.96), ('s', [], '3H', 3.28, 3.28), ('s', [], '9H', 1.52, 1.52)] | 13 | 3 | 13 |
10.1021_jacs.5b02503 | O=C(/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F | 20 | 20 | [0.41182382 0.15859376 0.5887146 0.20195314] | [0.11442621 0.32832032 0.85460354 0.39042972] | 1H NMR | 300 MHz | CDCl3 | 7.14 (s, 2H), 5.85 (hept, J = 5.9 Hz, 2H) | null | [('s', [], '2H', 7.14, 7.14), ('hept', ['5.9Hz'], '2H', 5.85, 5.85)] | 4 | 2 | 4 |
10.1021_jacs.5b02503 | O=C(/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F | 20 | 20 | [0.41182382 0.15859376 0.5887146 0.20195314] | [0.11442621 0.32832032 0.85460354 0.39042972] | 13C NMR | 126 MHz | CDCl3 | 160.89 , 133.68 , 125.21-115.43 (m), 67.48 (hept, J = 35.3 Hz) | null | [(160.89, None, None), (133.68, None, None), ([125.21, 115.43], 'm', None), (67.48, 'hept', 35.3)] | 10 | 4 | 4 |
10.1021_jacs.5b02503 | O=C(/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F | 20 | 20 | [0.41182382 0.15859376 0.5887146 0.20195314] | [0.11442621 0.32832032 0.85460354 0.39042972] | 19F NMR | 282 MHz | CDCl3 | -73.11 (d, J = 5.9 Hz) | null | [(-73.11, 'd', 5.9)] | 12 | 1 | 1 |
10.1021_jacs.5b02503 | CCCCN(S(=O)(=O)c1ccccc1)C(=O)/C=C/C(=O)N(CCCC)S(=O)(=O)c1ccccc1 | 20 | 20 | [0.41016546 0.40781252 0.58982016 0.44765626] | [0.11608456 0.45039063 0.88445378 0.57460939] | 1H NMR | 500 MHz | CDCl3 | 7.94-7.86 (m, 4H), 7.64 (t, J = 7.5 Hz, 2H), 7.54 (t, J = 7.8 Hz, 4H), 7.52 (s, 2H), 3.83-3.74 (m, 4H), 1.68 (p, J = 7.7 Hz, 4H), 1.36 (h, J = 7.4 Hz, 4H), 0.94 (t, J = 7.4 Hz, 6H) | null | [('m', [], '4H', 7.94, 7.86), ('t', ['7.5Hz'], '2H', 7.64, 7.64), ('t', ['7.8Hz'], '4H', 7.54, 7.54), ('s', [], '2H', 7.52, 7.52), ('m', [], '4H', 3.83, 3.74), ('p', ['7.7Hz'], '4H', 1.68, 1.68), ('hept', ['7.4Hz'], '4H', 1.36, 1.36), ('t', ['7.4Hz'], '6H', 0.94, 0.94)] | 30 | 8 | 30 |
10.1021_jacs.5b02503 | CCCCN(S(=O)(=O)c1ccccc1)C(=O)/C=C/C(=O)N(CCCC)S(=O)(=O)c1ccccc1 | 20 | 20 | [0.41016546 0.40781252 0.58982016 0.44765626] | [0.11608456 0.45039063 0.88445378 0.57460939] | 13C NMR | 126 MHz | CDCl3 | 164.33, 139.36, 134.15, 133.88, 129.50, 127.81, 47.07, 31.98, 20.15, 13.78 | null | [(164.33, None, None), (139.36, None, None), (134.15, None, None), (133.88, None, None), (129.5, None, None), (127.81, None, None), (47.07, None, None), (31.98, None, None), (20.15, None, None), (13.78, None, None)] | 24 | 10 | 10 |
10.1021_jacs.5b02503 | O=S1(=O)CCCN1 | 21 | 21 | [0.47705227 0.20546876 0.52348612 0.24140626] | [0.11608456 0.24414064 0.88445378 0.36835938] | 1H NMR | 300 MHz | CDCl3 | 3.43 (t, J = 6.6 Hz, 2H), 3.09 (t, J = 7.7 Hz, 2H), 2.54-2.39 (m, 2H) | null | [('t', ['6.6Hz'], '2H', 3.43, 3.43), ('t', ['7.7Hz'], '2H', 3.09, 3.09), ('m', [], '2H', 2.54, 2.39)] | 7 | 4 | 6 |
10.1021_jacs.5b02503 | O=C(C=CC(=O)N1CCCS1(=O)=O)N1CCCS1(=O)=O | 21 | 21 | [0.42840733 0.41562502 0.57323665 0.45625001] | [0.114979 0.46015626 0.88445378 0.56796877] | 1H NMR | 300 MHz | CDCl3 | 7.65 (s, 2H), 3.95 (t, J = 6.8 Hz, 4H), 3.43 (t, J = 7.2 Hz, 4H), 2.47 (p, J = 7.0 Hz, 4H) | null | [('s', [], '2H', 7.65, 7.65), ('t', ['6.8Hz'], '4H', 3.95, 3.95), ('t', ['7.2Hz'], '4H', 3.43, 3.43), ('p', ['7.0Hz'], '4H', 2.47, 2.47)] | 14 | 4 | 14 |
10.1021_jacs.5b02503 | O=C(C=CC(=O)N1CCCS1(=O)=O)N1CCCS1(=O)=O | 21 | 21 | [0.42840733 0.41562502 0.57323665 0.45625001] | [0.114979 0.46015626 0.88445378 0.56796877] | 13C NMR | 126 MHz | CDCl3 | 161.48, 132.48, 50.03, 44.83, 18.40 | null | [(161.48, None, None), (132.48, None, None), (50.03, None, None), (44.83, None, None), (18.4, None, None)] | 10 | 5 | 5 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 | 26 | 26 | [0.44609642 0.31445312 0.55444197 0.35664063] | [0.11442621 0.36054688 0.88500659 0.40507815] | 1H NMR | 500 MHz | CDCl3 | 7.62 (d, J = 8.3 Hz, 2H), 7.31-7.26 (m, 4H), 7.21 (t, J = 7.3 Hz, 1H), 7.18-7.13 (m, 2H), 3.92 (dd, J = 7.6, 5.2 Hz, 1H), 3.09-2.98 (m, 2H), 2.43 (s, 3H), 1.65 (td, J = 13.2, 4.2 Hz, 1H), 1.47 (td, J = 12.9, 4.4 Hz, 1H), 1.32 (s, 3H), 1.25-1.05 (m, 3H), 0.87 (s, 1H), 0.79 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.3Hz'], '2H', 7.62, 7.62), ('m', [], '4H', 7.31, 7.26), ('t', ['7.3Hz'], '1H', 7.21, 7.21), ('m', [], '2H', 7.18, 7.13), ('dd', ['7.6Hz', '5.2Hz'], '1H', 3.92, 3.92), ('m', [], '2H', 3.09, 2.98), ('s', [], '3H', 2.43, 2.43), ('td', ['13.2Hz', '4.2Hz'], '1H', 1.65, 1.65), ('td', ['12.9Hz', '4.4Hz'], '1H', 1.47... | 27 | 13 | 27 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 | 26 | 26 | [0.44609642 0.31445312 0.55444197 0.35664063] | [0.11442621 0.36054688 0.88500659 0.40507815] | 13C NMR | 126 MHz | CDCl3 | 144.08, 143.44, 136.80, 129.79, 128.82, 127.21, 126.63, 126.45, 54.18, 41.60, 40.18, 26.05, 23.36, 22.28, 21.69, 14.08 | null | [(144.08, None, None), (143.44, None, None), (136.8, None, None), (129.79, None, None), (128.82, None, None), (127.21, None, None), (126.63, None, None), (126.45, None, None), (54.18, None, None), (41.6, None, None), (40.18, None, None), (26.05, None, None), (23.36, None, None), (22.28, None, None), (21.69, None, None)... | 20 | 16 | 16 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1 | 26 | 26 | [0.43393514 0.54687504 0.56660326 0.59218751] | [0.11774292 0.59609376 0.8872177 0.63984379] | 1H NMR | 500 MHz | CDCl3 | 7.61 (d, J = 8.3 Hz, 2H), 7.28 (d, J = 8.0 Hz, 2H), 7.24 (d, J = 8.6 Hz, 2H), 7.08 (d, J = 8.7 Hz, 2H), 3.96-3.88 (m, 1H), 3.07-2.98 (m, 2H), 2.44 (s, 3H), 1.61 (td, J = 12.6, 4.1 Hz, 1H), 1.46 (td, J = 13.2, 4.5 Hz, 1H), 1.29 (s, 3H), 1.25-1.03 (m, 3H), 0.91-0.82 (m, 1H), 0.79 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.3Hz'], '2H', 7.61, 7.61), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('d', ['8.6Hz'], '2H', 7.24, 7.24), ('d', ['8.7Hz'], '2H', 7.08, 7.08), ('m', [], '1H', 3.96, 3.88), ('m', [], '2H', 3.07, 2.98), ('s', [], '3H', 2.44, 2.44), ('td', ['12.6Hz', '4.1Hz'], '1H', 1.61, 1.61), ('td', ['13.2Hz', '4.5Hz'], '1H', 1.46, 1... | 26 | 12 | 26 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1 | 26 | 26 | [0.43393514 0.54687504 0.56660326 0.59218751] | [0.11774292 0.59609376 0.8872177 0.63984379] | 13C NMR | 126 MHz | CDCl3 | 143.57, 142.71, 136.77, 132.50, 129.82, 128.85, 127.95, 127.16, 54.14, 41.50, 40.01, 26.00, 23.31, 22.22, 21.70, 14.06 | null | [(143.57, None, None), (142.71, None, None), (136.77, None, None), (132.5, None, None), (129.82, None, None), (128.85, None, None), (127.95, None, None), (127.16, None, None), (54.14, None, None), (41.5, None, None), (40.01, None, None), (26.0, None, None), (23.31, None, None), (22.22, None, None), (21.7, None, None), ... | 20 | 16 | 16 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 | 27 | 27 | [0.43669905 0.12744142 0.56383934 0.17197266] | [0.11663735 0.17597657 0.88555939 0.22070314] | 1H NMR | 500 MHz | CDCl3 | 7.62 (d, J = 8.2 Hz, 2H), 7.28 (d, J = 8.0 Hz, 2H), 7.14-7.09 (m, 2H), 6.96 (t, J = 8.6 Hz, 2H), 4.02-3.87 (m, 1H), 3.06-2.98 (m, 2H), 2.43 (s, 3H), 1.61 (td, J = 12.9, 4.1 Hz, 1H), 1.46 (td, J = 13.1, 4.4 Hz, 1H), 1.30 (s, 3H), 1.23-1.04 (m, 3H), 0.90-0.80 (m, 1H), 0.79 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.62, 7.62), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('m', [], '2H', 7.14, 7.09), ('t', ['8.6Hz'], '2H', 6.96, 6.96), ('m', [], '1H', 4.02, 3.87), ('m', [], '2H', 3.06, 2.98), ('s', [], '3H', 2.43, 2.43), ('td', ['12.9Hz', '4.1Hz'], '1H', 1.61, 1.61), ('td', ['13.1Hz', '4.4Hz'], '1H', 1.46, 1.46), (... | 26 | 12 | 26 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 | 27 | 27 | [0.43669905 0.12744142 0.56383934 0.17197266] | [0.11663735 0.17597657 0.88555939 0.22070314] | 13C NMR | 126 MHz | CDCl3 | 161.47 (d, J = 245.7 Hz), 143.53, 139.80 (d, J = 3.1 Hz), 136.79, 129.81, 128.09 (d, J = 7.8 Hz), 127.17, 115.51 (d, J = 20.9 Hz), 54.24, 41.32, 40.19, 26.00, 23.32, 22.42, 21.68, 14.07 | null | [(161.47, 'd', 245.7), (143.53, None, None), (139.8, 'd', 3.1), (136.79, None, None), (129.81, None, None), (128.09, 'd', 7.8), (127.17, None, None), (115.51, 'd', 20.9), (54.24, None, None), (41.32, None, None), (40.19, None, None), (26.0, None, None), (23.32, None, None), (22.42, None, None), (21.68, None, None), (14... | 20 | 16 | 16 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 | 27 | 27 | [0.43669905 0.12744142 0.56383934 0.17197266] | [0.11663735 0.17597657 0.88555939 0.22070314] | 19F NMR | 282 MHz | CDCl3 | -116.59 (m) | null | [(-116.59, None, None)] | 1 | 1 | 1 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(=O)N2CCOCC2)cc1 | 27 | 27 | [0.41403496 0.38671879 0.58705624 0.44375001] | [0.11608456 0.44765626 0.88555939 0.50703129] | 1H NMR | 500 MHz | CDCl3 | 7.65 (d, J = 8.2 Hz, 2H), 7.35 (d, J = 8.3 Hz, 2H), 7.30 (d, J = 8.0 Hz, 2H), 7.23 (d, J = 8.4 Hz, 2H), 3.98 (dd, J = 8.0, 5.2 Hz, 1H), 3.90-3.37 (m, 8H), 3.08 (dd, J = 12.3, 5.2 Hz, 1H), 3.02 (dd, J = 12.2, 8.3 Hz, 1H), 2.43 (s, 3H), 1.65 (td, J = 13.0, 4.1 Hz, 1H), 1.48 (td, J = 13.0, 4.4 Hz, 1H), 1.32 (s, 3H), 1.23-... | null | [('d', ['8.2Hz'], '2H', 7.65, 7.65), ('d', ['8.3Hz'], '2H', 7.35, 7.35), ('d', ['8.0Hz'], '2H', 7.3, 7.3), ('d', ['8.4Hz'], '2H', 7.23, 7.23), ('dd', ['8.0Hz', '5.2Hz'], '1H', 3.98, 3.98), ('m', [], '8H', 3.9, 3.37), ('dd', ['12.3Hz', '5.2Hz'], '1H', 3.08, 3.08), ('dd', ['12.2Hz', '8.3Hz'], '1H', 3.02, 3.02), ('s', [],... | 34 | 14 | 34 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(=O)N2CCOCC2)cc1 | 27 | 27 | [0.41403496 0.38671879 0.58705624 0.44375001] | [0.11608456 0.44765626 0.88555939 0.50703129] | 13C NMR | 126 MHz | CDCl3 | 170.25, 146.49, 143.62, 136.83, 133.55, 129.87, 127.71, 127.17, 126.78, 67.08, 54.00, 41.89, 40.05, 29.72, 26.01, 23.33, 22.26, 21.70, 14.06 | null | [(170.25, None, None), (146.49, None, None), (143.62, None, None), (136.83, None, None), (133.55, None, None), (129.87, None, None), (127.71, None, None), (127.17, None, None), (126.78, None, None), (67.08, None, None), (54.0, None, None), (41.89, None, None), (40.05, None, None), (29.72, None, None), (26.01, None, Non... | 25 | 19 | 19 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(F)(F)F)cc1 | 27 | 27 | [0.43227683 0.65000006 0.56936717 0.69687506] | [0.114979 0.70078131 0.88445378 0.83828126] | 1H NMR | 500 MHz | CDCl3 | 7.61 (d, J = 8.3 Hz, 2H), 7.52 (d, J = 8.3 Hz, 2H), 7.31-7.26 (m, 4H), 3.95 (brs, 1H), 3.12-3.03 (m, 2H), 2.43 (s, 3H), 1.67 (td, J = 12.9, 4.1 Hz, 1H), 1.50 (td, J = 13.0, 4.5 Hz, 1H), 1.34 (s, 3H), 1.27-1.04 (m, 3H), 0.89-0.81 (m, 1H), 0.80 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.3Hz'], '2H', 7.61, 7.61), ('d', ['8.3Hz'], '2H', 7.52, 7.52), ('m', [], '4H', 7.31, 7.26), ('brs', [], '1H', 3.95, 3.95), ('m', [], '2H', 3.12, 3.03), ('s', [], '3H', 2.43, 2.43), ('td', ['12.9Hz', '4.1Hz'], '1H', 1.67, 1.67), ('td', ['13.0Hz', '4.5Hz'], '1H', 1.5, 1.5), ('s', [], '3H', 1.34, 1.34), ('m', []... | 26 | 12 | 26 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(F)(F)F)cc1 | 27 | 27 | [0.43227683 0.65000006 0.56936717 0.69687506] | [0.114979 0.70078131 0.88445378 0.83828126] | 13C NMR | 126 MHz | CDCl3 | 148.57, 143.62, 136.73, 129.83, 128.81 (q, J = 32.5 Hz), 127.12, 126.90, 125.59 (q, J = 3.7 Hz), 124.22 (q, J = 271.9 Hz), 54.02, 42.00, 39.91, 25.98, 23.28, 22.21, 21.65, 14.02 | null | [(148.57, None, None), (143.62, None, None), (136.73, None, None), (129.83, None, None), (128.81, 'q', 32.5), (127.12, None, None), (126.9, None, None), (125.59, 'q', 3.7), (124.22, 'q', 271.9), (54.02, None, None), (42.0, None, None), (39.91, None, None), (25.98, None, None), (23.28, None, None), (22.21, None, None), ... | 21 | 17 | 17 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(F)(F)F)nc1 | 28 | 28 | [0.43227683 0.16660157 0.56881437 0.21308594] | [0.11553178 0.21699219 0.88334828 0.26152345] | 1H NMR | 500 MHz | CDCl3 | 8.58-8.53 (d, J = 1.7 Hz, 1H), 7.69 (dd, J = 8.2, 1.7 Hz, 1H), 7.61 (d, J = 8.2 Hz, 2H), 7.56 (d, J = 8.2 Hz, 1H), 7.29-7.26 (m, 2H), 4.37 (t, J = 7.0 Hz, 1H), 3.15 (dd, J = 12.9, 6.5 Hz, 1H), 3.06 (dd, J = 12.9, 7.6 Hz, 1H), 2.42 (s, 3H), 1.72 (td, J = 13.3, 4.1 Hz, 1H), 1.58-1.51 (m, 1H), 1.38 (s, 3H), 1.28-1.05 (m, ... | null | [('d', ['1.7Hz'], '1H', 8.58, 8.53), ('dd', ['8.2Hz', '1.7Hz'], '1H', 7.69, 7.69), ('d', ['8.2Hz'], '2H', 7.61, 7.61), ('d', ['8.2Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.29, 7.26), ('t', ['7.0Hz'], '1H', 4.37, 4.37), ('dd', ['12.9Hz', '6.5Hz'], '1H', 3.15, 3.15), ('dd', ['12.9Hz', '7.6Hz'], '1H', 3.06, 3.06), ('s', ... | 25 | 13 | 25 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(F)(F)F)nc1 | 28 | 28 | [0.43227683 0.16660157 0.56881437 0.21308594] | [0.11553178 0.21699219 0.88334828 0.26152345] | 13C NMR | 126 MHz | CDCl3 | 148.69, 146.29 (q, J = 34.8 Hz), 143.86, 143.42, 136.67, 135.81, 129.93, 127.06, 121.64 (q, J = 273.9 Hz), 120.20 (q, J = 2.5 Hz), 53.73, 41.21, 39.40, 25.97, 23.21, 22.02, 21.65, 13.98 | null | [(148.69, None, None), (146.29, 'q', 34.8), (143.86, None, None), (143.42, None, None), (136.67, None, None), (135.81, None, None), (129.93, None, None), (127.06, None, None), (121.64, 'q', 273.9), (120.2, 'q', 2.5), (53.73, None, None), (41.21, None, None), (39.4, None, None), (25.97, None, None), (23.21, None, None),... | 20 | 18 | 18 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1cccc(-c2ccccc2)c1 | 28 | 28 | [0.44664917 0.44375001 0.55388922 0.50078128] | [0.11442621 0.50429689 0.88555939 0.67343756] | 1H NMR | 500 MHz | CDCl3 | 7.60 (d, J = 8.2 Hz, 2H), 7.50 (d, J = 7.1 Hz, 2H), 7.45 (t, J = 7.6 Hz, 3H), 7.37 (t, J = 7.8 Hz, 2H), 7.32 (s, 1H), 7.21 (d, J = 8.0 Hz, 2H), 7.16 (d, J = 7.8 Hz, 1H), 4.03-3.95 (m, 1H), 3.14-3.04 (m, 2H), 2.39 (s, 3H), 1.69 (td, J = 13.3, 4.3 Hz, 1H), 1.52 (td, J = 13.0, 4.1 Hz, 1H), 1.38 (s, 3H), 1.24-1.09 (m, 3H),... | null | [('d', ['8.2Hz'], '2H', 7.6, 7.6), ('d', ['7.1Hz'], '2H', 7.5, 7.5), ('t', ['7.6Hz'], '3H', 7.45, 7.45), ('t', ['7.8Hz'], '2H', 7.37, 7.37), ('s', [], '1H', 7.32, 7.32), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('d', ['7.8Hz'], '1H', 7.16, 7.16), ('m', [], '1H', 4.03, 3.95), ('m', [], '2H', 3.14, 3.04), ('s', [], '3H', 2.39... | 31 | 17 | 31 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1cccc(-c2ccccc2)c1 | 28 | 28 | [0.44664917 0.44375001 0.55388922 0.50078128] | [0.11442621 0.50429689 0.88555939 0.67343756] | 13C NMR | 126 MHz | CDCl3 | 144.65, 143.44, 141.77, 141.32, 136.64, 129.78, 129.22, 128.91, 127.54, 127.39, 127.17, 125.60, 125.48, 125.30, 54.18, 41.75, 40.34, 26.09, 23.37, 22.37, 21.66, 14.09 | null | [(144.65, None, None), (143.44, None, None), (141.77, None, None), (141.32, None, None), (136.64, None, None), (129.78, None, None), (129.22, None, None), (128.91, None, None), (127.54, None, None), (127.39, None, None), (127.17, None, None), (125.6, None, None), (125.48, None, None), (125.3, None, None), (54.18, None,... | 26 | 22 | 22 |
10.1021_jacs.5b02503 | CCCCC(CC)(c1ccccc1)CNS(=O)(=O)c1ccc(C)cc1 | 29 | 29 | [0.45659929 0.29101564 0.5433863 0.31796877] | [0.11553178 0.32109378 0.88445378 0.36601565] | 1H NMR | 500 MHz | CDCl3 | 7.66 (d, J = 8.3 Hz, 2H), 7.34-7.29 (m, 4H), 7.26-7.21 (m, 1H), 7.20-7.16 (m, 2H), 3.87 (t, J = 6.3 Hz, 1H), 3.15-3.04 (m, 2H), 2.46 (s, 3H), 1.80-1.58 (m, 4H), 1.25-1.18 (m, 2H), 1.08-0.87 (m, 2H), 0.83 (t, J = 7.3 Hz, 3H), 0.69 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.3Hz'], '2H', 7.66, 7.66), ('m', [], '4H', 7.34, 7.29), ('m', [], '1H', 7.26, 7.21), ('m', [], '2H', 7.2, 7.16), ('t', ['6.3Hz'], '1H', 3.87, 3.87), ('m', [], '2H', 3.15, 3.04), ('s', [], '3H', 2.46, 2.46), ('m', [], '4H', 1.8, 1.58), ('m', [], '2H', 1.25, 1.18), ('m', [], '2H', 1.08, 0.87), ('t', ['7.3Hz'], ... | 29 | 14 | 29 |
10.1021_jacs.5b02503 | CCCCC(CC)(c1ccccc1)CNS(=O)(=O)c1ccc(C)cc1 | 29 | 29 | [0.45659929 0.29101564 0.5433863 0.31796877] | [0.11553178 0.32109378 0.88445378 0.36601565] | 13C NMR | 126 MHz | CDCl3 | 143.82, 143.48, 136.59, 129.78, 128.77, 127.28, 126.57 (2C), 49.40, 44.04, 34.02, 27.17, 25.39, 23.42, 21.69, 14.13, 7.77 | null | [(143.82, None, None), (143.48, None, None), (136.59, None, None), (129.78, None, None), (128.77, None, None), (127.28, None, None), (126.57, None, None), (49.4, None, None), (44.04, None, None), (34.02, None, None), (27.17, None, None), (25.39, None, None), (23.42, None, None), (21.69, None, None), (14.13, None, None)... | 21 | 17 | 16 |
10.1021_jacs.5b02503 | CCCCC(CC(C)C)(c1ccccc1)CNS(=O)(=O)c1ccc(C)cc1 | 29 | 29 | [0.45659929 0.50820314 0.54393911 0.5339844 ] | [0.11608456 0.53789065 0.88445378 0.58242189] | 1H NMR | 300 MHz | CDCl3 | 7.64 (d, J = 8.2 Hz, 2H), 7.33-7.23 (m, 4H), 7.22-7.13 (m, 3H), 3.81 (dd, J = 7.5, 5.2 Hz, 1H), 3.14 (dd, J = 11.8, 7.9 Hz, 1H), 3.03 (dd, J = 11.7, 4.9 Hz, 1H), 2.44 (s, 3H), 1.84-1.34 (m, 5H), 1.31-1.15 (m, 2H), 1.09-0.92 (m, 2H), 0.84 (t, J = 7.3 Hz, 3H), 0.73 (d, J = 6.3 Hz, 3H), 0.52 (d, J = 6.2 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.64, 7.64), ('m', [], '4H', 7.33, 7.23), ('m', [], '3H', 7.22, 7.13), ('dd', ['7.5Hz', '5.2Hz'], '1H', 3.81, 3.81), ('dd', ['11.8Hz', '7.9Hz'], '1H', 3.14, 3.14), ('dd', ['11.7Hz', '4.9Hz'], '1H', 3.03, 3.03), ('s', [], '3H', 2.44, 2.44), ('m', [], '5H', 1.84, 1.34), ('m', [], '2H', 1.31, 1.15)... | 33 | 15 | 33 |
10.1021_jacs.5b02503 | CCCCC(CC(C)C)(c1ccccc1)CNS(=O)(=O)c1ccc(C)cc1 | 29 | 29 | [0.45659929 0.50820314 0.54393911 0.5339844 ] | [0.11608456 0.53789065 0.88445378 0.58242189] | 13C NMR | 126 MHz | CDCl3 | 144.35, 143.52, 136.45, 129.78, 128.66, 127.32, 126.57, 126.54, 49.72, 45.18, 43.85, 33.77, 25.51, 25.04, 24.49, 24.11, 23.47, 21.70, 14.21 | null | [(144.35, None, None), (143.52, None, None), (136.45, None, None), (129.78, None, None), (128.66, None, None), (127.32, None, None), (126.57, None, None), (126.54, None, None), (49.72, None, None), (45.18, None, None), (43.85, None, None), (33.77, None, None), (25.51, None, None), (25.04, None, None), (24.49, None, Non... | 23 | 18 | 19 |
10.1021_jacs.5b02503 | CCCCC(c1ccccc1)(CCCCO[Si](C)(C)C(C)(C)C)CNS(=O)(=O)c1ccc(C)cc1 | 29 | 29 | [0.41679888 0.73359379 0.58429232 0.75859378] | [0.11332064 0.76132818 0.88445378 0.87031254] | 1H NMR | 500 MHz | CDCl3 | 7.63 (d, J = 8.2 Hz, 2H), 7.31-7.26 (m, 4H), 7.22-7.17 (m, 1H), 7.17-7.14 (m, 2H), 3.86 (t, J = 6.4 Hz, 1H), 3.57-3.46 (m, 2H), 3.07 (d, J = 6.4 Hz, 2H), 2.43 (s, 3H), 1.69-1.56 (m, 4H), 1.45-1.34 (m, 2H), 1.23-1.15 (m, 2H), 1.12-0.87 (m, 4H), 0.85 (s, 9H), 0.81 (t, J = 7.3 Hz, 3H),-0.00 (s, 6H) | null | [('d', ['8.2Hz'], '2H', 7.63, 7.63), ('m', [], '4H', 7.31, 7.26), ('m', [], '1H', 7.22, 7.17), ('m', [], '2H', 7.17, 7.14), ('t', ['6.4Hz'], '1H', 3.86, 3.86), ('m', [], '2H', 3.57, 3.46), ('d', ['6.4Hz'], '2H', 3.07, 3.07), ('s', [], '3H', 2.43, 2.43), ('m', [], '4H', 1.69, 1.56), ('m', [], '2H', 1.45, 1.34), ('m', []... | 47 | 18 | 47 |
10.1021_jacs.5b02503 | CCCCC(c1ccccc1)(CCCCO[Si](C)(C)C(C)(C)C)CNS(=O)(=O)c1ccc(C)cc1 | 29 | 29 | [0.41679888 0.73359379 0.58429232 0.75859378] | [0.11332064 0.76132818 0.88445378 0.87031254] | 13C NMR | 126 MHz | CDCl3 | 143.80, 143.34, 136.49, 129.64, 128.65, 127.16, 126.45, 126.32, 62.83, 49.70, 43.73, 34.69, 34.27, 33.33, 25.93, 25.31, 23.30, 21.55, 19.50, 18.28, 13.99,-5.27 | null | [(143.8, None, None), (143.34, None, None), (136.49, None, None), (129.64, None, None), (128.65, None, None), (127.16, None, None), (126.45, None, None), (126.32, None, None), (62.83, None, None), (49.7, None, None), (43.73, None, None), (34.69, None, None), (34.27, None, None), (33.33, None, None), (25.93, None, None)... | 29 | 22 | 22 |
10.1021_jacs.5b02503 | CCCCC(C)(c1ccccc1)CNS(c1c(C)cc2c(c1)S(=O)(=O)CCC2)(=O)=O | 30 | 30 | [0.42232671 0.43750004 0.57821168 0.48437504] | [0.11608456 0.48828129 0.88445378 0.53281252] | 1H NMR | 500 MHz | CDCl3 | 8.43 (s, 1H), 7.31 (t, J = 7.6 Hz, 2H), 7.24-7.17 (m, 3H), 7.11 (s, 1H), 4.05 (dd, J = 7.8, 4.6 Hz, 1H), 3.42-3.36 (m, 2H), 3.13 (dd, J = 12.1, 4.6 Hz, 1H), 3.09-3.05 (m, 1H), 3.05-3.00 (m, 2H), 2.58-2.49 (m, 2H), 2.35 (s, 3H), 1.66 (td, J = 13.2, 4.1 Hz, 1H), 1.46 (td, J = 13.1, 4.3 Hz, 1H), 1.32 (s, 3H), 1.23-1.04 (m... | null | [('s', [], '1H', 8.43, 8.43), ('t', ['7.6Hz'], '2H', 7.31, 7.31), ('m', [], '3H', 7.24, 7.17), ('s', [], '1H', 7.11, 7.11), ('dd', ['7.8Hz', '4.6Hz'], '1H', 4.05, 4.05), ('m', [], '2H', 3.42, 3.36), ('dd', ['12.1Hz', '4.6Hz'], '1H', 3.13, 3.13), ('m', [], '1H', 3.09, 3.05), ('m', [], '2H', 3.05, 3.0), ('m', [], '2H', 2... | 31 | 16 | 31 |
10.1021_jacs.5b02503 | CCCCC(C)(c1ccccc1)CNS(c1c(C)cc2c(c1)S(=O)(=O)CCC2)(=O)=O | 30 | 30 | [0.42232671 0.43750004 0.57821168 0.48437504] | [0.11608456 0.48828129 0.88445378 0.53281252] | 13C NMR | 126 MHz | CDCl3 | 143.87, 141.37, 140.93, 138.00, 137.15, 133.66, 128.96, 126.76, 126.40, 125.44, 54.48, 50.76, 41.68, 40.16, 28.36, 26.02, 23.33, 22.10, 20.86, 20.11, 14.06 | null | [(143.87, None, None), (141.37, None, None), (140.93, None, None), (138.0, None, None), (137.15, None, None), (133.66, None, None), (128.96, None, None), (126.76, None, None), (126.4, None, None), (125.44, None, None), (54.48, None, None), (50.76, None, None), (41.68, None, None), (40.16, None, None), (28.36, None, Non... | 23 | 21 | 21 |
10.1021_jacs.5b02503 | CCCCC(C)(c1ccccc1)CNS(c1c2cccc(N(C)C)c2ccc1)(=O)=O | 30 | 30 | [0.42453783 0.69140632 0.57600057 0.75546881] | [0.114979 0.75937506 0.88445378 0.80468757] | 1H NMR | 500 MHz | CDCl3 | 8.54 (d, J = 8.5 Hz, 1H), 8.20 (dd, J = 7.3, 1.1 Hz, 1H), 8.00 (d, J = 8.6 Hz, 1H), 7.52 (dd, J = 8.4, 7.4 Hz, 1H), 7.47-7.41 (m, 1H), 7.22-7.10 (m, 4H), 7.03 (d, J = 6.9 Hz, 2H), 4.18 (t, J = 6.3 Hz, 1H), 2.98 (dd, J = 6.3, 2.7 Hz, 2H), 2.90 (s, 6H), 1.51 (td, J = 13.1, 4.1 Hz, 1H), 1.34 (td, J = 12.9, 4.4 Hz, 1H), 1.... | null | [('d', ['8.5Hz'], '1H', 8.54, 8.54), ('dd', ['7.3Hz', '1.1Hz'], '1H', 8.2, 8.2), ('d', ['8.6Hz'], '1H', 8.0, 8.0), ('dd', ['8.4Hz', '7.4Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 7.47, 7.41), ('m', [], '4H', 7.22, 7.1), ('d', ['6.9Hz'], '2H', 7.03, 7.03), ('t', ['6.3Hz'], '1H', 4.18, 4.18), ('dd', ['6.3Hz', '2.7Hz'], '2H... | 32 | 17 | 32 |
10.1021_jacs.5b02503 | CCCCC(C)(c1ccccc1)CNS(c1c2cccc(N(C)C)c2ccc1)(=O)=O | 30 | 30 | [0.42453783 0.69140632 0.57600057 0.75546881] | [0.114979 0.75937506 0.88445378 0.80468757] | 13C NMR | 126 MHz | CDCl3 | 152.09 (2C), 143.96, 134.31, 130.56, 129.95, 129.66, 128.69, 128.46, 126.54, 126.29, 123.25, 118.69, 115.26, 54.16, 45.60, 41.48, 39.98, 25.96, 23.25, 22.36, 14.02 | null | [(152.09, None, None), (143.96, None, None), (134.31, None, None), (130.56, None, None), (129.95, None, None), (129.66, None, None), (128.69, None, None), (128.46, None, None), (126.54, None, None), (126.29, None, None), (123.25, None, None), (118.69, None, None), (115.26, None, None), (54.16, None, None), (45.6, None,... | 25 | 22 | 21 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)CCCc2ccccc2)cc1 | 31 | 31 | [0.43393514 0.23632814 0.56770881 0.25898438] | [0.11553178 0.26328127 0.88445378 0.30781251] | 1H NMR | 500 MHz | CDCl3 | 7.61 (d, J = 8.3 Hz, 2H), 7.30-7.08 (m, 10H), 7.07-7.03 (m, 2H), 3.98-3.86 (brs, 1H), 3.07-2.95 (m, 2H), 2.56-2.44 (m, 2H), 2.42 (s, 3H), 1.74-1.67 (m, 1H), 1.57-1.43 (m, 2H), 1.31 (s, 3H), 1.28-1.18 (m, 1H) | null | [('d', ['8.3Hz'], '2H', 7.61, 7.61), ('m', [], '10H', 7.3, 7.08), ('m', [], '2H', 7.07, 7.03), ('brs', [], '1H', 3.98, 3.86), ('m', [], '2H', 3.07, 2.95), ('m', [], '2H', 2.56, 2.44), ('s', [], '3H', 2.42, 2.42), ('m', [], '1H', 1.74, 1.67), ('m', [], '2H', 1.57, 1.43), ('s', [], '3H', 1.31, 1.31), ('m', [], '1H', 1.28... | 29 | 15 | 29 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)CCCc2ccccc2)cc1 | 31 | 31 | [0.43393514 0.23632814 0.56770881 0.25898438] | [0.11553178 0.26328127 0.88445378 0.30781251] | 13C NMR | 125 MHz | CDCl3 | 143.75, 143.45, 142.11, 136.79, 129.79, 128.85, 128.45, 128.39, 127.18, 126.70, 126.42, 125.90, 54.16, 41.62, 39.80, 36.32, 25.61, 22.23, 21.68 | null | [(143.75, None, None), (143.45, None, None), (142.11, None, None), (136.79, None, None), (129.79, None, None), (128.85, None, None), (128.45, None, None), (128.39, None, None), (127.18, None, None), (126.7, None, None), (126.42, None, None), (125.9, None, None), (54.16, None, None), (41.62, None, None), (39.8, None, No... | 25 | 19 | 19 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)CCC2OCCO2)cc1 | 31 | 31 | [0.43227683 0.44296877 0.56826156 0.48203127] | [0.11387343 0.48515628 0.88445378 0.53046879] | 1H NMR | 500 MHz | CDCl3 | 7.62 (d, J = 8.2 Hz, 2H), 7.31-7.25 (m, 4H), 7.23-7.18 (m, 1H), 7.18-7.14 (m, 2H), 4.73 (t, J = 4.5 Hz, 1H), 4.04-3.99 (m, 1H), 3.94-3.85 (m, 2H), 3.83-3.76 (m, 2H), 3.10-3.00 (m, 2H), 2.43 (s, 3H), 1.81 (td, J = 13.1, 4.1 Hz, 1H), 1.61 (td, J = 13.0, 4.7 Hz, 1H), 1.54-1.46 (m, 1H), 1.33 (s, 3H), 1.32-1.23 (m, 1H) | null | [('d', ['8.2Hz'], '2H', 7.62, 7.62), ('m', [], '4H', 7.31, 7.25), ('m', [], '1H', 7.23, 7.18), ('m', [], '2H', 7.18, 7.14), ('t', ['4.5Hz'], '1H', 4.73, 4.73), ('m', [], '1H', 4.04, 3.99), ('m', [], '2H', 3.94, 3.85), ('m', [], '2H', 3.83, 3.76), ('m', [], '2H', 3.1, 3.0), ('s', [], '3H', 2.43, 2.43), ('td', ['13.1Hz',... | 27 | 13 | 27 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)CCC2OCCO2)cc1 | 31 | 31 | [0.43227683 0.44296877 0.56826156 0.48203127] | [0.11387343 0.48515628 0.88445378 0.53046879] | 13C NMR | 126 MHz | CDCl3 | 143.49, 143.35, 136.72, 129.81, 128.94, 127.22, 126.83, 126.46, 104.45, 65.03, 64.99, 54.06, 41.25, 33.85, 28.41, 22.32, 21.69 | null | [(143.49, None, None), (143.35, None, None), (136.72, None, None), (129.81, None, None), (128.94, None, None), (127.22, None, None), (126.83, None, None), (126.46, None, None), (104.45, None, None), (65.03, None, None), (64.99, None, None), (54.06, None, None), (41.25, None, None), (33.85, None, None), (28.41, None, No... | 21 | 16 | 17 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)CCCCCCCl)cc1 | 31 | 31 | [0.41071824 0.68046878 0.58982016 0.70625004] | [0.11442621 0.71015629 0.88555939 0.81640632] | 1H NMR | 500 MHz | CDCl3 | 7.62 (d, J = 8.2 Hz, 2H), 7.32-7.26 (m, 4H), 7.29-7.23 (m, 1H), 7.18-7.13 (m, 2H), 3.99-3.89 (brs, 1H), 3.47 (t, J = 6.7 Hz, 2H), 3.08-2.98 (m, 2H), 2.43 (s, 3H), 1.71-1.61 (m, 3H), 1.48 (td, J = 13.2, 3.9 Hz, 1H), 1.31 (s, 3H), 1.35-1.18 (m, 5H), 0.96-0.85 (m, 1H) | null | [('d', ['8.2Hz'], '2H', 7.62, 7.62), ('m', [], '4H', 7.32, 7.26), ('m', [], '1H', 7.29, 7.23), ('m', [], '2H', 7.18, 7.13), ('brs', [], '1H', 3.99, 3.89), ('t', ['6.7Hz'], '2H', 3.47, 3.47), ('m', [], '2H', 3.08, 2.98), ('s', [], '3H', 2.43, 2.43), ('m', [], '3H', 1.71, 1.61), ('td', ['13.2Hz', '3.9Hz'], '1H', 1.48, 1.... | 30 | 15 | 30 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)CCCCCCCl)cc1 | 31 | 31 | [0.41071824 0.68046878 0.58982016 0.70625004] | [0.11442621 0.71015629 0.88555939 0.81640632] | 13C NMR | 126 MHz | CDCl3 | 143.92, 143.47, 136.80, 129.80, 128.86, 127.19, 126.70, 126.41, 54.16, 45.22, 41.62, 40.21, 32.62, 29.51, 26.77, 23.70, 22.27, 21.69 | null | [(143.92, None, None), (143.47, None, None), (136.8, None, None), (129.8, None, None), (128.86, None, None), (127.19, None, None), (126.7, None, None), (126.41, None, None), (54.16, None, None), (45.22, None, None), (41.62, None, None), (40.21, None, None), (32.62, None, None), (29.51, None, None), (26.77, None, None),... | 22 | 18 | 18 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)CC2CCCCC2)cc1 | 32 | 32 | [0.43835742 0.17500001 0.56218098 0.20214846] | [0.11608456 0.20546876 0.88555939 0.25078126] | 1H NMR | 500 MHz | CDCl3 | 7.61 (d, J = 8.2 Hz, 2H), 7.30-7.26 (m, 4H), 7.22-7.14 (m, 3H), 3.85 (t, J = 6.3 Hz, 1H), 2.99 (d, J = 7.1 Hz, 2H), 2.43 (s, 3H), 1.59-1.32 (m, 6H), 1.36 (s, 3H), 1.18-0.83 (m, 6H), 0.66-0.56 (m, 1H) | null | [('d', ['8.2Hz'], '2H', 7.61, 7.61), ('m', [], '4H', 7.3, 7.26), ('m', [], '3H', 7.22, 7.14), ('t', ['6.3Hz'], '1H', 3.85, 3.85), ('d', ['7.1Hz'], '2H', 2.99, 2.99), ('s', [], '3H', 2.43, 2.43), ('m', [], '6H', 1.59, 1.32), ('s', [], '3H', 1.36, 1.36), ('m', [], '6H', 1.18, 0.83), ('m', [], '1H', 0.66, 0.56)] | 31 | 14 | 31 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)CC2CCCCC2)cc1 | 32 | 32 | [0.43835742 0.17500001 0.56218098 0.20214846] | [0.11608456 0.20546876 0.88555939 0.25078126] | 13C NMR | 126 MHz | CDCl3 | 144.24, 143.43, 136.80, 129.78, 128.72, 127.20, 126.64, 126.58, 54.88, 48.08, 41.86, 35.74, 34.98, 33.91, 26.48, 26.40, 26.25, 22.19, 21.69 | null | [(144.24, None, None), (143.43, None, None), (136.8, None, None), (129.78, None, None), (128.72, None, None), (127.2, None, None), (126.64, None, None), (126.58, None, None), (54.88, None, None), (48.08, None, None), (41.86, None, None), (35.74, None, None), (34.98, None, None), (33.91, None, None), (26.48, None, None)... | 23 | 17 | 19 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)Cc2ccccc2)cc1 | 32 | 32 | [0.44830753 0.37695316 0.55167806 0.40000002] | [0.11719013 0.40390627 0.88445378 0.46328126] | 1H NMR | 500 MHz | CDCl3 | 7.64 (d, J = 8.0 Hz, 2H), 7.32-7.21 (m, 5H), 7.16-7.08 (m, 5H), 6.75 (d, J = 7.2 Hz, 2H), 3.96 (dd, J = 8.1, 4.3 Hz, 1H), 3.26 (dd, J = 11.9, 4.4 Hz, 1H), 3.08 (dd, J = 11.9, 8.4 Hz, 1H), 2.92 (d, J = 13.2 Hz, 1H), 2.82 (d, J = 13.2 Hz, 1H), 2.45 (s, 3H), 1.25 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.64, 7.64), ('m', [], '5H', 7.32, 7.21), ('m', [], '5H', 7.16, 7.08), ('d', ['7.2Hz'], '2H', 6.75, 6.75), ('dd', ['8.1Hz', '4.3Hz'], '1H', 3.96, 3.96), ('dd', ['11.9Hz', '4.4Hz'], '1H', 3.26, 3.26), ('dd', ['11.9Hz', '8.4Hz'], '1H', 3.08, 3.08), ('d', ['13.2Hz'], '1H', 2.92, 2.92), ('d', ['13.2... | 25 | 13 | 25 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)Cc2ccccc2)cc1 | 32 | 32 | [0.44830753 0.37695316 0.55167806 0.40000002] | [0.11719013 0.40390627 0.88445378 0.46328126] | 13C NMR | 126 MHz | CDCl3 | 143.57, 143.36, 136.97, 136.60, 130.52, 129.83, 128.85, 127.87, 127.27, 126.99, 126.75, 126.50, 52.95, 46.98, 42.65, 22.36, 21.72 | null | [(143.57, None, None), (143.36, None, None), (136.97, None, None), (136.6, None, None), (130.52, None, None), (129.83, None, None), (128.85, None, None), (127.87, None, None), (127.27, None, None), (126.99, None, None), (126.75, None, None), (126.5, None, None), (52.95, None, None), (46.98, None, None), (42.65, None, N... | 23 | 17 | 17 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)Cc2ccc(OC(F)(F)F)cc2)cc1 | 32 | 32 | [0.41624607 0.59882817 0.58208116 0.62929689] | [0.114979 0.63242193 0.88390108 0.74062501] | 1H NMR | 300 MHz | CDCl3 | 7.64 (d, J = 8.1 Hz, 2H), 7.35-7.20 (m, 5H), 7.09 (d, J = 7.8 Hz, 2H), 6.94 (d, J = 8.4 Hz, 2H), 6.74 (d, J = 8.5 Hz, 2H), 4.00-3.92 (m, 1H), 3.23 (dd, J = 11.9, 4.5 Hz, 1H), 3.08 (dd, J = 12.0, 8.3 Hz, 1H), 2.93 (d, J = 13.2 Hz, 1H), 2.82 (d, J = 13.2 Hz, 1H), 2.45 (s, 3H), 1.24 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.64, 7.64), ('m', [], '5H', 7.35, 7.2), ('d', ['7.8Hz'], '2H', 7.09, 7.09), ('d', ['8.4Hz'], '2H', 6.94, 6.94), ('d', ['8.5Hz'], '2H', 6.74, 6.74), ('m', [], '1H', 4.0, 3.92), ('dd', ['11.9Hz', '4.5Hz'], '1H', 3.23, 3.23), ('dd', ['12.0Hz', '8.3Hz'], '1H', 3.08, 3.08), ('d', ['13.2Hz'], '1H', 2... | 24 | 12 | 24 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)Cc2ccc(OC(F)(F)F)cc2)cc1 | 32 | 32 | [0.41624607 0.59882817 0.58208116 0.62929689] | [0.114979 0.63242193 0.88390108 0.74062501] | 13C NMR | 126 MHz | CDCl3 | 143.69, 142.85, 136.52, 135.71, 131.68, 129.87, 129.84, 128.97, 127.26, 127.19, 126.70, 120.54 (q, J = 256.9 Hz), 115.36, 52.89, 45.95, 42.62, 22.35, 21.71 | null | [(143.69, None, None), (142.85, None, None), (136.52, None, None), (135.71, None, None), (131.68, None, None), (129.87, None, None), (129.84, None, None), (128.97, None, None), (127.26, None, None), (127.19, None, None), (126.7, None, None), (120.54, 'q', 256.9), (115.36, None, None), (52.89, None, None), (45.95, None,... | 24 | 18 | 18 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)Cc2ccc(OC(F)(F)F)cc2)cc1 | 32 | 32 | [0.41624607 0.59882817 0.58208116 0.62929689] | [0.114979 0.63242193 0.88390108 0.74062501] | 19F NMR | 282 MHz | CDCl3 | -57.89 (s) | null | [(-57.89, None, None)] | 3 | 1 | 1 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1 | 33 | 33 | [0.42177391 0.12714844 0.57765893 0.17363282] | [0.1182957 0.17675783 0.88555939 0.22187501] | 1H NMR | 500 MHz | CDCl3 | 7.64 (d, J = 8.2 Hz, 2H), 7.30 (d, J = 8.0 Hz, 3H), 7.25-7.19 (m, 2H), 7.16 (t, J = 1.6 Hz, 1H), 7.06 (d, J = 7.2 Hz, 2H), 6.52 (d, J = 1.7 Hz, 2H), 3.98 (dd, J = 8.9, 3.7 Hz, 1H), 3.27 (dd, J = 11.9, 3.8 Hz, 1H), 3.09 (dd, J = 11.9, 9.0 Hz, 1H), 2.88 (d, J = 13.1 Hz, 1H), 2.76 (d, J = 13.1 Hz, 1H), 2.45 (s, 3H), 1.28 ... | null | [('d', ['8.2Hz'], '2H', 7.64, 7.64), ('d', ['8.0Hz'], '3H', 7.3, 7.3), ('m', [], '2H', 7.25, 7.19), ('t', ['1.6Hz'], '1H', 7.16, 7.16), ('d', ['7.2Hz'], '2H', 7.06, 7.06), ('d', ['1.7Hz'], '2H', 6.52, 6.52), ('dd', ['8.9Hz', '3.7Hz'], '1H', 3.98, 3.98), ('dd', ['11.9Hz', '3.8Hz'], '1H', 3.27, 3.27), ('dd', ['11.9Hz', '... | 41 | 13 | 41 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1 | 33 | 33 | [0.42177391 0.12714844 0.57765893 0.17363282] | [0.1182957 0.17675783 0.88555939 0.22187501] | 13C NMR | 126 MHz | CDCl3 | 149.94, 143.51, 143.42, 136.60, 135.71, 129.83, 128.77, 127.28, 126.90, 126.82, 124.80, 120.14, 53.01, 48.22, 42.75, 34.66, 31.47, 22.33, 21.71 | null | [(149.94, None, None), (143.51, None, None), (143.42, None, None), (136.6, None, None), (135.71, None, None), (129.83, None, None), (128.77, None, None), (127.28, None, None), (126.9, None, None), (126.82, None, None), (124.8, None, None), (120.14, None, None), (53.01, None, None), (48.22, None, None), (42.75, None, No... | 31 | 19 | 19 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)c2ccccc2)cc1 | 33 | 33 | [0.44664917 0.38007813 0.55388922 0.42226564] | [0.11719013 0.42578129 0.88555939 0.47031252] | 1H NMR | 500 MHz | CDCl3 | 7.63 (d, J = 8.3 Hz, 2H), 7.31-7.24 (m, 6H), 7.23-7.19 (m, 2H), 7.10-7.05 (m, 4H), 3.98 (t, J = 6.3 Hz, 1H), 3.53 (d, J = 6.4 Hz, 2H), 2.43 (s, 3H), 1.68 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.63, 7.63), ('m', [], '6H', 7.31, 7.24), ('m', [], '2H', 7.23, 7.19), ('m', [], '4H', 7.1, 7.05), ('t', ['6.3Hz'], '1H', 3.98, 3.98), ('d', ['6.4Hz'], '2H', 3.53, 3.53), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 1.68, 1.68)] | 23 | 9 | 23 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)c2ccccc2)cc1 | 33 | 33 | [0.44664917 0.38007813 0.55388922 0.42226564] | [0.11719013 0.42578129 0.88555939 0.47031252] | 13C NMR | 126 MHz | CDCl3 | 145.92, 143.59, 136.54, 129.87, 128.69, 127.32, 127.23, 126.83, 52.68, 46.74, 26.68, 21.70 | null | [(145.92, None, None), (143.59, None, None), (136.54, None, None), (129.87, None, None), (128.69, None, None), (127.32, None, None), (127.23, None, None), (126.83, None, None), (52.68, None, None), (46.74, None, None), (26.68, None, None), (21.7, None, None)] | 22 | 12 | 12 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1 | 33 | 33 | [0.43227683 0.58984379 0.56826156 0.63671875] | [0.11608456 0.63945315 0.88445378 0.70000003] | 1H NMR | 500 MHz | CDCl3 | 7.63 (d, J = 8.3 Hz, 2H), 7.50 (d, J = 8.3 Hz, 2H), 7.32-7.23 (m, 5H), 7.20 (d, J = 8.2 Hz, 2H), 7.08-7.04 (m, 2H), 3.99 (t, J = 6.3 Hz, 1H), 3.55 (d, J = 6.6 Hz, 2H), 2.43 (s, 3H), 1.69 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.63, 7.63), ('d', ['8.3Hz'], '2H', 7.5, 7.5), ('m', [], '5H', 7.32, 7.23), ('d', ['8.2Hz'], '2H', 7.2, 7.2), ('m', [], '2H', 7.08, 7.04), ('t', ['6.3Hz'], '1H', 3.99, 3.99), ('d', ['6.6Hz'], '2H', 3.55, 3.55), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 1.69, 1.69)] | 22 | 11 | 22 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1 | 33 | 33 | [0.43227683 0.58984379 0.56826156 0.63671875] | [0.11608456 0.63945315 0.88445378 0.70000003] | 13C NMR | 126 MHz | CDCl3 | 150.39, 144.82, 143.77, 136.46, 129.92, 129.26 (d, J = 32.6 Hz), 128.94, 127.74, 127.30, 127.24, 127.17, 125.51 (q, J = 3.7 Hz), 124.14 (q, J = 272.0 Hz), 52.48, 46.97, 26.62, 21.68 | null | [(150.39, None, None), (144.82, None, None), (143.77, None, None), (136.46, None, None), (129.92, None, None), (129.26, 'd', 32.6), (128.94, None, None), (127.74, None, None), (127.3, None, None), (127.24, None, None), (127.17, None, None), (125.51, 'q', 3.7), (124.14, 'q', 272.0), (52.48, None, None), (46.97, None, No... | 23 | 17 | 17 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)c2ccc3ccccc3c2)cc1 | 34 | 34 | [0.43061847 0.12714844 0.57047273 0.16933595] | [0.11719013 0.17285158 0.88555939 0.23261719] | 1H NMR | 500 MHz | CDCl3 | 7.80-7.75 (m, 2H), 7.69-7.64 (m, 2H), 7.61 (d, J = 8.3 Hz, 2H), 7.52-7.45 (m, 2H), 7.28-7.20 (m, 5H), 7.13-7.08 (m, 2H), 7.03 (dd, J = 8.6, 2.0 Hz, 1H), 4.06-3.99 (m, 1H), 3.71-3.60 (m, 2H), 2.42 (s, 3H), 1.77 (s, 3H) | null | [('m', [], '2H', 7.8, 7.75), ('m', [], '2H', 7.69, 7.64), ('d', ['8.3Hz'], '2H', 7.61, 7.61), ('m', [], '2H', 7.52, 7.45), ('m', [], '5H', 7.28, 7.2), ('m', [], '2H', 7.13, 7.08), ('dd', ['8.6Hz', '2.0Hz'], '1H', 7.03, 7.03), ('m', [], '1H', 4.06, 3.99), ('m', [], '2H', 3.71, 3.6), ('s', [], '3H', 2.42, 2.42), ('s', []... | 25 | 16 | 25 |
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