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.4c01474 | CC(C)(C)OC(=O)c1cccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1 | 85 | 85 | [0.11500461 0.36132816 0.31645223 0.43046878] | [0.11272979 0.45000003 0.8841453 0.81718753] | 13C NMR | 126 MHz | CDCl3 | 166.0, 155.0, 146.0, 132.3, 131.0, 128.5, 127.9, 127.6, 81.2, 79.7, 44.4, 42.7, 33.2, 28.6, 28.3 | null | [(166.0, None, None), (155.0, None, None), (146.0, None, None), (132.3, None, None), (131.0, None, None), (128.5, None, None), (127.9, None, None), (127.6, None, None), (81.2, None, None), (79.7, None, None), (44.4, None, None), (42.7, None, None), (33.2, None, None), (28.6, None, None), (28.3, None, None)] | 21 | 15 | 15 |
10.1021_jacs.4c01474 | Cc1ccccc1C1CCN(C(OC(C)(C)C)=O)CC1 | 85 | 86 | [0.11576287 0.83359381 0.26008733 0.90703128] | [0.11272979 0.0734375 0.88465084 0.37578128] | 13C NMR | 126 MHz | CDCl3 | 155.0, 143.8, 135.2, 130.6, 126.5, 126.2, 125.5, 79.6, 44.9 (br), 38.5, 32.5, 28.6, 19.5 | null | [(155.0, None, None), (143.8, None, None), (135.2, None, None), (130.6, None, None), (126.5, None, None), (126.2, None, None), (125.5, None, None), (79.6, None, None), (44.9, None, None), (38.5, None, None), (32.5, None, None), (28.6, None, None), (19.5, None, None)] | 17 | 13 | 13 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccccc2F)CC1 | 86 | 86 | [0.11551012 0.39316409 0.25932905 0.46640627] | [0.11272979 0.48593752 0.88313423 0.82031258] | 1H NMR | 300 MHz | CDCl3 | 7.21 (d, J = 6.8 Hz, 1H), 7.17 (dd, J = 4.4, 2.4 Hz, 1H), 7.09 (ddd, J = 8.7, 6.6, 1.4 Hz, 1H), 7.01 (ddd, J = 9.9, 8.5, 1.6 Hz, 1H), 4.25 (br d, J = 13.4 Hz, 2H), 3.01 (tt, J = 12.0, 3.6 Hz, 1H), 2.83 (td, J = 12.9, 2.7 Hz, 2H), 1.80 (br d, J = 13.8 Hz, 2H), 1.64 (qd, J = 12.3, 4.3 Hz, 2H), 1.48 (s, 9H) | null | [('d', ['6.8Hz'], '1H', 7.21, 7.21), ('dd', ['4.4Hz', '2.4Hz'], '1H', 7.17, 7.17), ('ddd', ['8.7Hz', '6.6Hz', '1.4Hz'], '1H', 7.09, 7.09), ('ddd', ['9.9Hz', '8.5Hz', '1.6Hz'], '1H', 7.01, 7.01), ('brd', ['13.4Hz'], '2H', 4.25, 4.25), ('tt', ['12.0Hz', '3.6Hz'], '1H', 3.01, 3.01), ('td', ['12.9Hz', '2.7Hz'], '2H', 2.83,... | 22 | 8 | 22 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2cccc3ccccc23)CC1 | 86 | 87 | [0.11601563 0.83750006 0.27980241 0.90625008] | [0.11272979 0.07314454 0.88363977 0.40664064] | 13C NMR | 126 MHz | CDCl3 | 155.1, 141.6, 134.1, 131.3, 129.3, 126.9, 126.0, 125.8, 125.6, 122.9, 122.6, 79.7, 44.8, 37.7, 33.0, 28.7 | null | [(155.1, None, None), (141.6, None, None), (134.1, None, None), (131.3, None, None), (129.3, None, None), (126.9, None, None), (126.0, None, None), (125.8, None, None), (125.6, None, None), (122.9, None, None), (122.6, None, None), (79.7, None, None), (44.8, None, None), (37.7, None, None), (33.0, None, None), (28.7, N... | 20 | 16 | 16 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2cccnc2)CC1 | 87 | 87 | [0.11601563 0.42460941 0.25907631 0.49804691] | [0.11272979 0.51718752 0.88363977 0.84843753] | 1H NMR | 400 MHz | CDCl3 | 8.56-8.39 (m, 2H), 7.50 (app dt, J = 7.9, 2.0 Hz, 1H), 7.23 (dd, J = 8.1, 5.2 Hz, 1H), 4.26 (br s, 2H), 2.81 (br t, J = 12.7 Hz, 2H), 2.68 (tt, J = 12.1, 3.7 Hz, 1H), 1.83 (d, J = 12.2 Hz, 2H), 1.64 (td, J = 12.8, 4.3 Hz, 2H), 1.48 (s, 9H) | null | [('m', [], '2H', 8.56, 8.39), ('app dt', ['7.9Hz', '2.0Hz'], '1H', 7.5, 7.5), ('dd', ['8.1Hz', '5.2Hz'], '1H', 7.23, 7.23), ('brs', [], '2H', 4.26, 4.26), ('brt', ['12.7Hz'], '2H', 2.81, 2.81), ('tt', ['12.1Hz', '3.7Hz'], '1H', 2.68, 2.68), ('d', ['12.2Hz'], '2H', 1.83, 1.83), ('td', ['12.8Hz', '4.3Hz'], '2H', 1.64, 1.... | 22 | 8 | 22 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2cccnc2)CC1 | 87 | 87 | [0.11601563 0.42460941 0.25907631 0.49804691] | [0.11272979 0.51718752 0.88363977 0.84843753] | 13C NMR | 126 MHz | CDCl3 | 154.9, 149.0, 148.1, 141.0, 134.2, 123.7, 79.8, 44.3 (br), 40.4, 33.0, 28.6 | null | [(154.9, None, None), (149.0, None, None), (148.1, None, None), (141.0, None, None), (134.2, None, None), (123.7, None, None), (79.8, None, None), (44.3, None, None), (40.4, None, None), (33.0, None, None), (28.6, None, None)] | 15 | 11 | 11 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(N3CCCC3)nc2)CC1 | 88 | 88 | [0.11576287 0.07231446 0.31695774 0.16484376] | [0.11272979 0.18505861 0.88363977 0.55000005] | 1H NMR | 500 MHz | CDCl3 | 8.00 (d, J = 2.5 Hz, 1H), 7.28 (dd, J = 8.9, 2.2 Hz, 1H), 6.33 (d, J = 8.7 Hz, 1H), 4.21 (br s, 2H), 3.43 (br t, J = 6.1 Hz, 4H), 2.78 (t, J = 13.2 Hz, 2H), 2.52 (tt, J = 12.4, 3.6 Hz, 1H), 1.99 (tt, J = 5.8, 3.4 Hz, 4H), 1.75 (br d, J = 13.4 Hz, 2H), 1.55 (qd, J = 12.8, 4.1 Hz, 2H), 1.47 (s, 9H) | null | [('d', ['2.5Hz'], '1H', 8.0, 8.0), ('dd', ['8.9Hz', '2.2Hz'], '1H', 7.28, 7.28), ('d', ['8.7Hz'], '1H', 6.33, 6.33), ('brs', [], '2H', 4.21, 4.21), ('brt', ['6.1Hz'], '4H', 3.43, 3.43), ('t', ['13.2Hz'], '2H', 2.78, 2.78), ('tt', ['12.4Hz', '3.6Hz'], '1H', 2.52, 2.52), ('tt', ['5.8Hz', '3.4Hz'], '4H', 1.99, 1.99), ('br... | 29 | 9 | 29 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(N3CCCC3)nc2)CC1 | 88 | 88 | [0.11576287 0.07231446 0.31695774 0.16484376] | [0.11272979 0.18505861 0.88363977 0.55000005] | 13C NMR | 126 MHz | CDCl3 | 156.5, 155.0, 146.5, 135.6, 128.0, 106.5, 79.6, 46.9, 44.6 (br), 39.4, 33.4, 28.6, 25.7 | null | [(156.5, None, None), (155.0, None, None), (146.5, None, None), (135.6, None, None), (128.0, None, None), (106.5, None, None), (79.6, None, None), (46.9, None, None), (44.6, None, None), (39.4, None, None), (33.4, None, None), (28.6, None, None), (25.7, None, None)] | 19 | 13 | 13 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2cncnc2)CC1 | 88 | 88 | [0.11551012 0.56796877 0.26337318 0.64140628] | [0.11272979 0.66015625 0.88363977 0.89921878] | 1H NMR | 500 MHz | CDCl3 | 9.11 (s, 1H), 8.61 (s, 2H), 4.29 (br s, 2H), 2.83 (br t, J = 12.8 Hz, 2H), 2.71 (td, J = 15.7, 7.6 Hz, 1H), 1.86 (br d, J = 13.1 Hz, 2H), 1.71-1.60 (m, 2H), 1.48 (s, 9H) | null | [('s', [], '1H', 9.11, 9.11), ('s', [], '2H', 8.61, 8.61), ('brs', [], '2H', 4.29, 4.29), ('brt', ['12.8Hz'], '2H', 2.83, 2.83), ('td', ['15.7Hz', '7.6Hz'], '1H', 2.71, 2.71), ('brd', ['13.1Hz'], '2H', 1.86, 1.86), ('m', [], '2H', 1.71, 1.6), ('s', [], '9H', 1.48, 1.48)] | 21 | 6 | 21 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2cncnc2)CC1 | 88 | 88 | [0.11551012 0.56796877 0.26337318 0.64140628] | [0.11272979 0.66015625 0.88363977 0.89921878] | 13C NMR | 126 MHz | CDCl3 | 157.3, 155.7, 154.8, 138.4, 80.0, 44.1 (br), 38.3, 32.6, 28.6 | null | [(157.3, None, None), (155.7, None, None), (154.8, None, None), (138.4, None, None), (80.0, None, None), (44.1, None, None), (38.3, None, None), (32.6, None, None), (28.6, None, None)] | 14 | 9 | 9 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccoc2)CC1 | 89 | 89 | [0.11551012 0.13691407 0.25654874 0.20410158] | [0.11222427 0.22421875 0.88363977 0.52734379] | 1H NMR | 400 MHz | CDCl3 | 7.36 (t, J = 1.7 Hz, 1H), 7.21 (dt, J = 1.7, 1.0 Hz, 1H), 6.29 (dd, J = 1.9, 0.9 Hz, 1H), 4.15 (br d, J = 13.4 Hz, 2H), 2.82 (td, J = 14.4, 3.2 Hz, 2H), 2.58 (tt, J = 11.9, 3.7 Hz, 1H), 1.86 (br d, J = 16.2 Hz, 2H), 1.58-1.49 (m, 2H), 1.46 (s, 9H) | null | [('t', ['1.7Hz'], '1H', 7.36, 7.36), ('dt', ['1.7Hz', '1.0Hz'], '1H', 7.21, 7.21), ('dd', ['1.9Hz', '0.9Hz'], '1H', 6.29, 6.29), ('brd', ['13.4Hz'], '2H', 4.15, 4.15), ('td', ['14.4Hz', '3.2Hz'], '2H', 2.82, 2.82), ('tt', ['11.9Hz', '3.7Hz'], '1H', 2.58, 2.58), ('brd', ['16.2Hz'], '2H', 1.86, 1.86), ('m', [], '2H', 1.5... | 21 | 7 | 21 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)CC1 | 89 | 89 | [0.11551012 0.54296879 0.32858458 0.62968753] | [0.11222427 0.64921878 0.88465084 0.91953131] | 1H NMR | 500 MHz | CDCl3 | 8.11 (d, J = 7.8 Hz, 1H), 7.97 (s, 1H), 7.63-7.52 (m, 4H), 7.45 (dd, J = 7.5, 7.5 Hz, 1H), 7.42-7.32 (m, 3H), 7.30-7.24 (m, 2H), 4.29 (br s, 2H), 2.96-2.77 (m, 3H), 1.94 (d, J = 13.0 Hz, 2H), 1.76 (d, J = 13.0 Hz, 2H), 1.50 (s, 9H) | null | [('d', ['7.8Hz'], '1H', 8.11, 8.11), ('s', [], '1H', 7.97, 7.97), ('m', [], '4H', 7.63, 7.52), ('dd', ['7.5Hz', '7.5Hz'], '1H', 7.45, 7.45), ('m', [], '3H', 7.42, 7.32), ('m', [], '2H', 7.3, 7.24), ('brs', [], '2H', 4.29, 4.29), ('m', [], '3H', 2.96, 2.77), ('d', ['13.0Hz'], '2H', 1.94, 1.94), ('d', ['13.0Hz'], '2H', 1... | 30 | 14 | 30 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)CC1 | 89 | 89 | [0.11551012 0.54296879 0.32858458 0.62968753] | [0.11222427 0.64921878 0.88465084 0.91953131] | 13C NMR | 126 MHz | CDCl3 | 155.1, 141.3, 139.8, 137.9, 137.8, 130.0, 127.5, 127.2, 126.0, 125.2, 123.6, 123.4, 120.3, 120.0, 118.1, 109.9, 109.9, 79.6, 43.0, 34.1, 28.7 | null | [(155.1, None, None), (141.3, None, None), (139.8, None, None), (137.9, None, None), (137.8, None, None), (130.0, None, None), (127.5, None, None), (127.2, None, None), (126.0, None, None), (125.2, None, None), (123.6, None, None), (123.4, None, None), (120.3, None, None), (120.0, None, None), (118.1, None, None), (109... | 28 | 22 | 21 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc3occc3c2)CC1 | 90 | 90 | [0.11601563 0.13691407 0.29522059 0.20566407] | [0.11272979 0.22617188 0.88363977 0.56054691] | 1H NMR | 500 MHz | CDCl3 | 7.60 (d, J = 2.2 Hz, 1H), 7.46-7.38 (m, 2H), 7.14 (dd, J = 8.5, 1.9 Hz, 1H), 6.72 (d, J = 2.2 Hz, 1H), 4.26 (br s, 2H), 2.82 (br t, J = 12.6 Hz, 2H), 2.73 (tt, J = 120.1, 5.9 Hz, 1H), 1.85 (br d, J = 13.1 Hz, 2H), 1.66 (qd, J = 12.8, 4.3 Hz, 2H), 1.49 (s, 9H) | null | [('d', ['2.2Hz'], '1H', 7.6, 7.6), ('m', [], '2H', 7.46, 7.38), ('dd', ['8.5Hz', '1.9Hz'], '1H', 7.14, 7.14), ('d', ['2.2Hz'], '1H', 6.72, 6.72), ('brs', [], '2H', 4.26, 4.26), ('brt', ['12.6Hz'], '2H', 2.82, 2.82), ('tt', ['120.1Hz', '5.9Hz'], '1H', 2.73, 2.73), ('brd', ['13.1Hz'], '2H', 1.85, 1.85), ('qd', ['12.8Hz',... | 23 | 9 | 23 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc3occc3c2)CC1 | 90 | 90 | [0.11601563 0.13691407 0.29522059 0.20566407] | [0.11272979 0.22617188 0.88363977 0.56054691] | 13C NMR | 126 MHz | CDCl3 | 155.0, 153.9, 145.4, 140.6, 127.7, 123.6, 118.9, 111.3, 106.6, 79.6, 44.7, 42.9, 33.9, 28.6 | null | [(155.0, None, None), (153.9, None, None), (145.4, None, None), (140.6, None, None), (127.7, None, None), (123.6, None, None), (118.9, None, None), (111.3, None, None), (106.6, None, None), (79.6, None, None), (44.7, None, None), (42.9, None, None), (33.9, None, None), (28.6, None, None)] | 18 | 14 | 14 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1 | 90 | 90 | [0.11626839 0.5777344 0.32403495 0.66445314] | [0.11272979 0.68398439 0.88465084 0.92187508] | 1H NMR | 500 MHz | CDCl3 | 7.95-7.83 (m, 3H), 7.56-7.50 (m, 2H), 7.47-7.40 (m, 2H), 7.34 (d, J = 6.7 Hz, 1H), 7.15 (app t, J = 8.0 Hz, 1H), 6.61 (dd, J = 8.7, 4.1 Hz, 1H), 4.23 (br s, 2H), 2.79 (br t, J = 18.3 Hz, 2H), 2.69 (tt, J = 13.0, 4.0 Hz, 1H), 1.81 (br d, J = 13.5 Hz, 2H), 1.67-1.55 (m, 2H), 1.48 (s, 9H) | null | [('m', [], '3H', 7.95, 7.83), ('m', [], '2H', 7.56, 7.5), ('m', [], '2H', 7.47, 7.4), ('d', ['6.7Hz'], '1H', 7.34, 7.34), ('app t', ['8.0Hz'], '1H', 7.15, 7.15), ('dd', ['8.7Hz', '4.1Hz'], '1H', 6.61, 6.61), ('brs', [], '2H', 4.23, 4.23), ('brt', ['18.3Hz'], '2H', 2.79, 2.79), ('tt', ['13.0Hz', '4.0Hz'], '1H', 2.69, 2.... | 28 | 12 | 28 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1 | 90 | 90 | [0.11626839 0.5777344 0.32403495 0.66445314] | [0.11272979 0.68398439 0.88465084 0.92187508] | 13C NMR | 126 MHz | CDCl3 | 155.0, 141.3, 138.5, 133.9, 133.7, 131.1, 129.4, 126.9, 126.6, 124.1, 119.2, 113.6, 109.3, 79.6, 44.7, 42.7, 33.7, 28.6 | null | [(155.0, None, None), (141.3, None, None), (138.5, None, None), (133.9, None, None), (133.7, None, None), (131.1, None, None), (129.4, None, None), (126.9, None, None), (126.6, None, None), (124.1, None, None), (119.2, None, None), (113.6, None, None), (109.3, None, None), (79.6, None, None), (44.7, None, None), (42.7,... | 24 | 18 | 18 |
10.1021_jacs.4c01474 | c1ccc(-c2ccc(C3CCOCC3)cc2)cc1 | 91 | 91 | [0.11525736 0.23183595 0.25579046 0.30175783] | [0.11222427 0.32246096 0.8841453 0.65390631] | 1H NMR | 500 MHz | CDCl3 | 7.61-7.53 (m, 4H), 7.43 (dd, J = 9.1, 9.1 Hz, 2H), 7.37-7.28 (m, 3H), 4.11 (ddd, J = 14.0, 5.2, 2.6 Hz, 2H), 3.56 (td, J = 11.5, 2.9 Hz, 2H), 2.81 (tt, J = 11.4, 4.5 Hz, 1H), 1.87 (qd, J = 11.6, 4.4 Hz, 2H), 1.81 (br d, J = 12.2 Hz, 2H) | null | [('m', [], '4H', 7.61, 7.53), ('dd', ['9.1Hz', '9.1Hz'], '2H', 7.43, 7.43), ('m', [], '3H', 7.37, 7.28), ('ddd', ['14.0Hz', '5.2Hz', '2.6Hz'], '2H', 4.11, 4.11), ('td', ['11.5Hz', '2.9Hz'], '2H', 3.56, 3.56), ('tt', ['11.4Hz', '4.5Hz'], '1H', 2.81, 2.81), ('qd', ['11.6Hz', '4.4Hz'], '2H', 1.87, 1.87), ('brd', ['12.2Hz'... | 18 | 8 | 18 |
10.1021_jacs.4c01474 | c1ccc(-c2ccc(C3CCOCC3)cc2)cc1 | 91 | 91 | [0.11525736 0.23183595 0.25579046 0.30175783] | [0.11222427 0.32246096 0.8841453 0.65390631] | 13C NMR | 126 MHz | CDCl3 | 145.1, 141.1, 139.5, 128.9, 127.4, 127.3, 127.3, 127.2, 68.6, 41.4, 34.1 | null | [(145.1, None, None), (141.1, None, None), (139.5, None, None), (128.9, None, None), (127.4, None, None), (127.3, None, None), (127.3, None, None), (127.2, None, None), (68.6, None, None), (41.4, None, None), (34.1, None, None)] | 17 | 11 | 11 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccccc3)cc2)C1 | 91 | 91 | [0.11525736 0.67265628 0.26387869 0.7570313 ] | [0.11374082 0.77656255 0.88465084 0.92031252] | 1H NMR | 500 MHz | CDCl3 | 7.60-7.54 (m, 4H), 7.44 (app t, J = 7.6 Hz, 2H), 7.36-7.30 (m, 3H), 3.85 (t, J = 9.5 Hz, 1H), 3.63 (br t, J = 9.6 Hz, 1H), 3.46-3.30 (m, 3H), 2.29 (dtd, J = 12.7, 6.4, 2.6 Hz, 1H), 2.03 (dtd, J = 12.2, 9.8, 8.2 Hz, 1H), 1.49 (s, 9H) | null | [('m', [], '4H', 7.6, 7.54), ('app t', ['7.6Hz'], '2H', 7.44, 7.44), ('m', [], '3H', 7.36, 7.3), ('t', ['9.5Hz'], '1H', 3.85, 3.85), ('brt', ['9.6Hz'], '1H', 3.63, 3.63), ('m', [], '3H', 3.46, 3.3), ('dtd', ['12.7Hz', '6.4Hz', '2.6Hz'], '1H', 2.29, 2.29), ('dtd', ['12.2Hz', '9.8Hz', '8.2Hz'], '1H', 2.03, 2.03), ('s', [... | 25 | 10 | 25 |
10.1021_jacs.4c01474 | c1(-c2ccc(C3COC3)cc2)ccccc1 | 92 | 92 | [0.11601563 0.67031252 0.24416361 0.72968755] | [0.11374082 0.74960944 0.88515627 0.92500005] | 1H NMR | 500 MHz | CDCl3 | 7.64-7.57 (m, 4H), 7.48 (d, J = 7.9 Hz, 2H), 7.45 (t, J = 7.6 Hz, 2H), 7.36 (t, J = 7.4 Hz, 1H), 5.11 (dd, J = 8.4, 6.0 Hz, 2H), 4.83 (t, J = 6.4 Hz, 2H), 4.29 (tt, J = 8.4, 6.8 Hz, 1H) | null | [('m', [], '4H', 7.64, 7.57), ('d', ['7.9Hz'], '2H', 7.48, 7.48), ('t', ['7.6Hz'], '2H', 7.45, 7.45), ('t', ['7.4Hz'], '1H', 7.36, 7.36), ('dd', ['8.4Hz', '6.0Hz'], '2H', 5.11, 5.11), ('t', ['6.4Hz'], '2H', 4.83, 4.83), ('tt', ['8.4Hz', '6.8Hz'], '1H', 4.29, 4.29)] | 14 | 7 | 14 |
10.1021_jacs.4c01474 | c1(-c2ccc(C3COC3)cc2)ccccc1 | 92 | 92 | [0.11601563 0.67031252 0.24416361 0.72968755] | [0.11374082 0.74960944 0.88515627 0.92500005] | 13C NMR | 126 MHz | CDCl3 | 140.9, 140.7, 140.2, 128.9, 127.6, 127.5, 127.4, 127.2, 79.1, 40.2 | null | [(140.9, None, None), (140.7, None, None), (140.2, None, None), (128.9, None, None), (127.6, None, None), (127.5, None, None), (127.4, None, None), (127.2, None, None), (79.1, None, None), (40.2, None, None)] | 15 | 10 | 10 |
10.1021_jacs.4c01474 | CCC(C)c1ccc(-c2ccccc2)cc1 | 93 | 93 | [0.11601563 0.59726565 0.26564799 0.66210938] | [0.11272979 0.68203127 0.88363977 0.91953131] | 13C NMR | 126 MHz | CDCl3 | 147.0, 141.3, 138.8, 128.8, 127.6, 127.1, 127.1, 127.1, 41.5, 31.3, 22.0, 12.4 | null | [(147.0, None, None), (141.3, None, None), (138.8, None, None), (128.8, None, None), (127.6, None, None), (127.1, None, None), (127.1, None, None), (127.1, None, None), (41.5, None, None), (31.3, None, None), (22.0, None, None), (12.4, None, None)] | 16 | 12 | 12 |
10.1021_jacs.4c01474 | [Si](C)(C)(C)CC1C=CC(C2C=CC=CC=2)=CC=1 | 96 | 96 | [0.11475184 0.44609378 0.26337318 0.48828129] | [0.11272979 0.5070313 0.88363977 0.80781255] | 1H NMR | 500 MHz | CDCl3 | 7.59 (d, J = 7.7 Hz, 2H), 7.47 (d, J = 7.9 Hz, 2H), 7.42 (t, J = 7.6 Hz, 2H), 7.31 (t, J = 7.4 Hz, 1H), 7.08 (d, J = 7.8 Hz, 2H), 2.13 (s, 2H), 0.03 (s, 9H) | null | [('d', ['7.7Hz'], '2H', 7.59, 7.59), ('d', ['7.9Hz'], '2H', 7.47, 7.47), ('t', ['7.6Hz'], '2H', 7.42, 7.42), ('t', ['7.4Hz'], '1H', 7.31, 7.31), ('d', ['7.8Hz'], '2H', 7.08, 7.08), ('s', [], '2H', 2.13, 2.13), ('s', [], '9H', 0.03, 0.03)] | 20 | 7 | 20 |
10.1021_jacs.4c01474 | [Si](C)(C)(C)CC1C=CC(C2C=CC=CC=2)=CC=1 | 96 | 96 | [0.11475184 0.44609378 0.26337318 0.48828129] | [0.11272979 0.5070313 0.88363977 0.80781255] | 13C NMR | 126 MHz | CDCl3 | 141.4, 139.9, 136.9, 128.8, 128.6, 127.0, 126.9, 126.9, 26.9 | null | [(141.4, None, None), (139.9, None, None), (136.9, None, None), (128.8, None, None), (128.6, None, None), (127.0, None, None), (126.9, None, None), (126.9, None, None), (26.9, None, None)] | 16 | 10 | 9 |
10.1021_jacs.4c01474 | c1ccc(COCCc2ccc(-c3ccccc3)cc2)cc1 | 97 | 97 | [0.11551012 0.07275391 0.27171418 0.11806641] | [0.11272979 0.13828125 0.88465084 0.43945316] | 1H NMR | 500 MHz | CDCl3 | 7.61-7.57 (m, 2H), 7.55-7.51 (m, 2H), 7.44 (app t, J = 7.7 Hz, 2H), 7.38-7.27 (m, 8H), 4.56 (s, 2H), 3.74 (t, J = 7.1 Hz, 2H), 2.99 (t, J = 7.1 Hz, 2H) | null | [('m', [], '2H', 7.61, 7.57), ('m', [], '2H', 7.55, 7.51), ('app t', ['7.7Hz'], '2H', 7.44, 7.44), ('m', [], '8H', 7.38, 7.27), ('s', [], '2H', 4.56, 4.56), ('t', ['7.1Hz'], '2H', 3.74, 3.74), ('t', ['7.1Hz'], '2H', 2.99, 2.99)] | 20 | 11 | 20 |
10.1021_jacs.4c01474 | c1ccc(COCCc2ccc(-c3ccccc3)cc2)cc1 | 97 | 97 | [0.11551012 0.07275391 0.27171418 0.11806641] | [0.11272979 0.13828125 0.88465084 0.43945316] | 13C NMR | 126 MHz | CDCl3 | 141.2, 139.3, 138.5, 138.3, 129.5, 128.9, 128.5, 127.8, 127.7, 127.2, 127.2, 127.2, 73.1, 71.3, 36.1 | null | [(141.2, None, None), (139.3, None, None), (138.5, None, None), (138.3, None, None), (129.5, None, None), (128.9, None, None), (128.5, None, None), (127.8, None, None), (127.7, None, None), (127.2, None, None), (127.2, None, None), (127.2, None, None), (73.1, None, None), (71.3, None, None), (36.1, None, None)] | 21 | 15 | 15 |
10.1021_jacs.4c01474 | CC(C)(C)OC(=O)NCCCc1ccc(-c2ccccc2)cc1 | 97 | 97 | [0.11551012 0.45703129 0.30760572 0.4992188 ] | [0.11272979 0.51796877 0.8841453 0.85234378] | 13C NMR | 126 MHz | CDCl3 | 156.1, 141.2, 140.8, 139.1, 128.9, 128.9, 127.3, 127.1, 79.3, 40.4, 32.9, 31.9, 28.6 | null | [(156.1, None, None), (141.2, None, None), (140.8, None, None), (139.1, None, None), (128.9, None, None), (128.9, None, None), (127.3, None, None), (127.1, None, None), (79.3, None, None), (40.4, None, None), (32.9, None, None), (31.9, None, None), (28.6, None, None)] | 20 | 14 | 13 |
10.1021_jacs.4c01474 | ClCCCCCCc1ccc(-c2ccccc2)cc1 | 98 | 98 | [0.11551012 0.45390628 0.34476104 0.4992188 ] | [0.11222427 0.51875005 0.88465084 0.88281258] | 1H NMR | 500 MHz | CDCl3 | 7.59 (app d, J = 7.5 Hz, 2H), 7.53 (app d, J = 8.1 Hz, 2H), 7.43 (dd, J = 8.4, 6.9 Hz, 2H), 7.36-7.30 (m, 1H), 7.26 (app d, J = 8.0 Hz, 2H), 3.54 (t, J = 6.7 Hz, 2H), 2.67 (t, J = 7.7 Hz, 2H), 1.80 (pent, J = 6.8 Hz, 2H), 1.69 (pent, J = 7.6 Hz, 2H), 1.49 (tt, J = 9.0, 3.3 Hz, 2H), 1.41 (tt, J = 7.7, 2.1 Hz, 2H) | null | [('app d', ['7.5Hz'], '2H', 7.59, 7.59), ('app d', ['8.1Hz'], '2H', 7.53, 7.53), ('dd', ['8.4Hz', '6.9Hz'], '2H', 7.43, 7.43), ('m', [], '1H', 7.36, 7.3), ('app d', ['8.0Hz'], '2H', 7.26, 7.26), ('t', ['6.7Hz'], '2H', 3.54, 3.54), ('t', ['7.7Hz'], '2H', 2.67, 2.67), ('p', ['6.8Hz'], '2H', 1.8, 1.8), ('p', ['7.6Hz'], '2... | 21 | 11 | 21 |
10.1021_jacs.4c01474 | OCCCCCCc1ccc(-c2ccccc2)cc1 | 99 | 99 | [0.11525736 0.07265626 0.3462776 0.11933595] | [0.1132353 0.13828125 0.88465084 0.47304689] | 13C NMR | 126 MHz | CDCl3 | 142.0, 141.3, 138.7, 129.0, 128.8, 127.1, 127.1, 127.1, 63.2, 35.6, 32.9, 31.6, 29.2, 25.8 | null | [(142.0, None, None), (141.3, None, None), (138.7, None, None), (129.0, None, None), (128.8, None, None), (127.1, None, None), (127.1, None, None), (127.1, None, None), (63.2, None, None), (35.6, None, None), (32.9, None, None), (31.6, None, None), (29.2, None, None), (25.8, None, None)] | 18 | 14 | 14 |
10.1021_jacs.4c01474 | c1(-c2ccc(CC3CCCCO3)cc2)ccccc1 | 100 | 100 | [0.11551012 0.07246094 0.27348348 0.11796876] | [0.11272979 0.13789063 0.88465084 0.56757817] | 13C NMR | 126 MHz | CDCl3 | 141.2, 139.2, 138.1, 129.9, 128.8, 127.2, 127.1, 127.1, 78.9, 68.8, 43.0, 31.7, 26.2, 23.7 | null | [(141.2, None, None), (139.2, None, None), (138.1, None, None), (129.9, None, None), (128.8, None, None), (127.2, None, None), (127.1, None, None), (127.1, None, None), (78.9, None, None), (68.8, None, None), (43.0, None, None), (31.7, None, None), (26.2, None, None), (23.7, None, None)] | 18 | 14 | 14 |
10.1021_jacs.4c01474 | C=CCCc1ccc(-c2ccccc2)cc1 | 100 | 100 | [0.28384651 0.58437502 0.4405561 0.62656252] | [0.11222427 0.64687502 0.88363977 0.91718755] | 1H NMR | 500 MHz | CDCl3 | 7.64-7.60 (m, 2H), 7.57-7.54 (m, 2H), 7.46 (dd, J = 8.4, 7.0 Hz, 2H), 7.38-7.34 (m, 1H), 7.30 (app d, J = 8.1 Hz, 2H), 5.93 (ddt, J = 16.9, 10.3, 6.6 Hz, 1H), 5.11 (dq, J = 17.1, 1.7 Hz, 1H), 5.04 (dq, J = 10.2, 1.4 Hz, 1H), 2.79 (dd, J = 9.0, 6.8 Hz, 2H), 2.48-2.42 (m, 2H) | null | [('m', [], '2H', 7.64, 7.6), ('m', [], '2H', 7.57, 7.54), ('dd', ['8.4Hz', '7.0Hz'], '2H', 7.46, 7.46), ('m', [], '1H', 7.38, 7.34), ('app d', ['8.1Hz'], '2H', 7.3, 7.3), ('ddt', ['16.9Hz', '10.3Hz', '6.6Hz'], '1H', 5.93, 5.93), ('dq', ['17.1Hz', '1.7Hz'], '1H', 5.11, 5.11), ('dq', ['10.2Hz', '1.4Hz'], '1H', 5.04, 5.04... | 16 | 9 | 16 |
10.1021_jacs.4c01474 | C=CCCc1ccc(-c2ccccc2)cc1 | 100 | 100 | [0.28384651 0.58437502 0.4405561 0.62656252] | [0.11222427 0.64687502 0.88363977 0.91718755] | 13C NMR | 126 MHz | CDCl3 | 141.2, 141.1, 138.9, 138.2, 129.0, 128.9, 127.2, 127.2, 127.1, 115.2, 35.6, 35.1 | null | [(141.2, None, None), (141.1, None, None), (138.9, None, None), (138.2, None, None), (129.0, None, None), (128.9, None, None), (127.2, None, None), (127.2, None, None), (127.1, None, None), (115.2, None, None), (35.6, None, None), (35.1, None, None)] | 16 | 12 | 12 |
10.1021_jacs.4c01474 | C=CCCc1ccc(F)cc1C | 101 | 101 | [0.27247243 0.13691407 0.42058828 0.1794922 ] | [0.11222427 0.19853517 0.88363977 0.59531252] | 13C NMR | 126 MHz | CDCl3 | 161.2 (d, J = 243.7 Hz), 138.1, 138.1, 135.7, 130.1 (d, J = 8.1 Hz), 116.8 (d, J = 21.1 Hz), 115.2, 112.5 (d, J = 21.2 Hz), 34.5, 32.1, 19.6 | null | [(161.2, 'd', 243.7), (138.1, None, None), (138.1, None, None), (135.7, None, None), (130.1, 'd', 8.1), (116.8, 'd', 21.1), (115.2, None, None), (112.5, 'd', 21.2), (34.5, None, None), (32.1, None, None), (19.6, None, None)] | 11 | 11 | 11 |
10.1021_jacs.4c01474 | CC(C)[O][K] | 122 | 122 | [0.58134196 0.12246094 0.651103 0.15859376] | [0.1132353 0.17851564 0.88363977 0.41796879] | 1H NMR | 300 MHz | DMSO-d6 | 3.78 (hept, J = 6.0 Hz, 1H), 0.98 (d, J = 6.1 Hz, 6H) | null | [('hept', ['6.0Hz'], '1H', 3.78, 3.78), ('d', ['6.1Hz'], '6H', 0.98, 0.98)] | 7 | 2 | 7 |
10.1021_jacs.4c01474 | CC(C)OB(OC(C)C)c1ccc(F)cc1 | 127 | 127 | [0.63189343 0.11533204 0.75928313 0.17919924] | [0.11171876 0.23515626 0.88465084 0.5695313 ] | 1H NMR | 300 MHz | C6D6 | 7.55 (dd, J = 8.2, 6.1 Hz, 2H), 6.90 (t, J = 8.7 Hz, 2H), 4.59 (hept, J = 6.2 Hz, 2H), 1.14 (d, J = 6.1 Hz, 12H) | null | [('dd', ['8.2Hz', '6.1Hz'], '2H', 7.55, 7.55), ('t', ['8.7Hz'], '2H', 6.9, 6.9), ('hept', ['6.2Hz'], '2H', 4.59, 4.59), ('d', ['6.1Hz'], '12H', 1.14, 1.14)] | 18 | 4 | 18 |
10.1002_ejoc.201600318 | Cc1cc(-c2ccc3c(c2)Cc2ccccc2-3)nc2ccccc12 | 2 | 2 | [0.12703349 0.80937503 0.36287391 0.91250001] | [0.38524286 0.80781254 0.89365298 0.89843757] | 13C NMR | 101 MHz | CDCl3 | 157.37, 148.22, 145.01, 144.12, 144.05, 142.99, 141.45, 138.37, 130.26, 129.55, 127.38, 127.22, 127.00, 126.62, 126.10, 125.29, 124.35, 123.78, 120.45, 120.23, 120.04, 37.20, 19.20 | null | [(157.37, None, None), (148.22, None, None), (145.01, None, None), (144.12, None, None), (144.05, None, None), (142.99, None, None), (141.45, None, None), (138.37, None, None), (130.26, None, None), (129.55, None, None), (127.38, None, None), (127.22, None, None), (127.0, None, None), (126.62, None, None), (126.1, None... | 23 | 23 | 23 |
10.1002_ejoc.201600318 | c1ccc(-c2cc(-c3ccc4c(c3)Cc3ccccc3-4)nc3ccccc23)cc1 | 3 | 3 | [0.12758581 0.2046875 0.36425471 0.30859375] | [0.38551901 0.2046875 0.88260659 0.31328128] | 1H NMR | 400 MHz | CDCl3 | 8.46 (s, 1H), 8.27 (d, J = 7.6 Hz, 1H), 8.22 (d, J = 8.0 Hz, 1H), 7.92 (m, 2H), 7.90 (s, 1H), 7.86 (d, J = 7.4 Hz, 1H), 7.75 (t, J = 7.6 Hz, 1H), 7.61-7.50 (m, 6H), 7.48 (dd, J = 7.2 Hz, J = 7.2 Hz, 1H), 7.42 (dd, J = 7.6 Hz, J = 7.2 Hz, 1H), 7.35 (dd, J = 7.6 Hz, J = 7.2 Hz, 1H), 4.03 (s, 2H) | null | [('s', [], '1H', 8.46, 8.46), ('d', ['7.6Hz'], '1H', 8.27, 8.27), ('d', ['8.0Hz'], '1H', 8.22, 8.22), ('m', [], '2H', 7.92, 7.92), ('s', [], '1H', 7.9, 7.9), ('d', ['7.4Hz'], '1H', 7.86, 7.86), ('t', ['7.6Hz'], '1H', 7.75, 7.75), ('m', [], '6H', 7.61, 7.5), ('dd', "['7.2Hz', '7.2Hz']", '1H', 7.48, 7.48), ('dd', "['7.6H... | 19 | 16 | 19 |
10.1002_ejoc.201600318 | c1ccc(-c2cc(-c3ccc4c(c3)Cc3ccccc3-4)nc3ccccc23)cc1 | 3 | 3 | [0.12758581 0.2046875 0.36425471 0.30859375] | [0.38551901 0.2046875 0.88260659 0.31328128] | 13C NMR | 101 MHz | CDCl3 | 157.17, 149.47, 148.85, 144.14, 144.11, 143.19, 141.40, 138.60, 138.13, 130.06, 129.78, 129.74, 128.77, 128.59, 127.29, 127.03, 126.72, 126.42, 125.92, 125.84, 125.31, 124.42, 120.49, 120.31, 119.66, 37.21 | null | [(157.17, None, None), (149.47, None, None), (148.85, None, None), (144.14, None, None), (144.11, None, None), (143.19, None, None), (141.4, None, None), (138.6, None, None), (138.13, None, None), (130.06, None, None), (129.78, None, None), (129.74, None, None), (128.77, None, None), (128.59, None, None), (127.29, None... | 28 | 26 | 26 |
10.1002_ejoc.201600318 | O=[N+]([O-])c1ccc2nc(-c3ccc4c(c3)Cc3ccccc3-4)cc(-c3ccccc3)c2c1 | 3 | 4 | [0.12924276 0.78046879 0.39987933 0.88203129] | [0.11598709 0.08437501 0.88150191 0.26972657] | 1H NMR | 400 MHz | DMSO-d6 | 8.77-8.61 (m, 2H), 8.52 (m, 2H), 8.37 (m, 2H), 8.10 (d, J = 8.0 Hz, 1H), 8.02 (d, J = 7.4 Hz, 1H), 7.77 (m, 2H), 7.73-7.53 (m, 4H), 7.45 (dd, J = 7.2 Hz, J = 7.2 Hz, 1H), 7.39 (dd, J = 7.2 Hz, J = 7.2 Hz, 1H), 4.08 (s, 2H) | null | [('m', [], '2H', 8.77, 8.61), ('m', [], '2H', 8.52, 8.52), ('m', [], '2H', 8.37, 8.37), ('d', ['8.0Hz'], '1H', 8.1, 8.1), ('d', ['7.4Hz'], '1H', 8.02, 8.02), ('m', [], '2H', 7.77, 7.77), ('m', [], '4H', 7.73, 7.53), ('dd', "['7.2Hz', '7.2Hz']", '1H', 7.45, 7.45), ('dd', "['7.2Hz', '7.2Hz']", '1H', 7.39, 7.39), ('s', []... | 18 | 15 | 18 |
10.1002_ejoc.201600318 | O=[N+]([O-])c1ccc2nc(-c3ccc4c(c3)Cc3ccccc3-4)cc(-c3ccccc3)c2c1 | 3 | 4 | [0.12924276 0.78046879 0.39987933 0.88203129] | [0.11598709 0.08437501 0.88150191 0.26972657] | 13C NMR | 101 MHz | CDCl3 | 160.29, 151.44, 151.16, 145.45, 144.33, 144.25, 141.07, 137.10, 136.89, 131.65, 129.63, 129.50, 129.31, 127.71, 127.17, 127.09, 125.38, 124.92, 124.67, 123.33, 123.09, 121.00, 120.71, 120.49, 37.21 | null | [(160.29, None, None), (151.44, None, None), (151.16, None, None), (145.45, None, None), (144.33, None, None), (144.25, None, None), (141.07, None, None), (137.1, None, None), (136.89, None, None), (131.65, None, None), (129.63, None, None), (129.5, None, None), (129.31, None, None), (127.71, None, None), (127.17, None... | 28 | 26 | 25 |
10.1002_ejoc.201600318 | O=[N+]([O-])c1ccc2nc(-c3ccc4c(c3)Cc3ccccc3-4)cc(-c3ccccc3)c2c1 | 3 | 4 | [0.12924276 0.78046879 0.39987933 0.88203129] | [0.11598709 0.08437501 0.88150191 0.26972657] | 13C NMR | 101 MHz | DMSO-d6 | 159.32, 150.61, 150.44, 144.87, 144.00, 143.79, 143.57, 140.36, 140.30, 136.39, 136.09, 131.44, 129.81, 129.31, 129.02, 127.56, 126.93, 125.30, 124.59, 124.08, 123.22, 122.37, 120.75, 120.53, 120.42, 30.65 | null | [(159.32, None, None), (150.61, None, None), (150.44, None, None), (144.87, None, None), (144.0, None, None), (143.79, None, None), (143.57, None, None), (140.36, None, None), (140.3, None, None), (136.39, None, None), (136.09, None, None), (131.44, None, None), (129.81, None, None), (129.31, None, None), (129.02, None... | 28 | 26 | 26 |
10.1002_anie.202202046 | COc1ccc([C@@]2(C)C=CC(=O)O2)cc1 | 9 | 9 | [0.46698613 0.45429688 0.52829361 0.54101566] | [0.14802163 0.56640629 0.84836274 0.66484378] | 1H NMR | 400 MHz | CDCl3 | 7.62 (d, J = 5.6 Hz, 1H), 7.31-7.24 (m, 2H), 6.96-6.82 (m, 2H), 6.03 (d, J = 5.6 Hz, 1H), 3.79 (s, 3H), 1.80 (s, 3H) | null | [('d', ['5.6Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.31, 7.24), ('m', [], '2H', 6.96, 6.82), ('d', ['5.6Hz'], '1H', 6.03, 6.03), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 1.8, 1.8)] | 12 | 6 | 12 |
10.1002_anie.202202046 | COc1ccc([C@@]2(C)C=CC(=O)O2)cc1 | 9 | 9 | [0.46698613 0.45429688 0.52829361 0.54101566] | [0.14802163 0.56640629 0.84836274 0.66484378] | 13C NMR | 101 MHz | CDCl3 | 172.4, 160.6, 159.4, 130.9, 126.1, 118.9, 114.0, 88.7, 55.2, 25.9 | null | [(172.4, None, None), (160.6, None, None), (159.4, None, None), (130.9, None, None), (126.1, None, None), (118.9, None, None), (114.0, None, None), (88.7, None, None), (55.2, None, None), (25.9, None, None)] | 12 | 10 | 10 |
10.1002_anie.202202046 | O(c1ccc([C@@]2(C)C=CC(=O)O2)cc1)c1ccccc1 | 13 | 13 | [0.46781464 0.45390628 0.52525585 0.55078129] | [0.14802163 0.56640629 0.84836274 0.66484378] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 5.6 Hz, 1H), 7.39-7.31 (m, 4H), 7.18-7.11 (m, 1H), 7.05-6.96 (m, 4H), 6.07 (d, J = 5.6 Hz, 1H), 1.84 (s, 3H) | null | [('d', ['5.6Hz'], '1H', 7.65, 7.65), ('m', [], '4H', 7.39, 7.31), ('m', [], '1H', 7.18, 7.11), ('m', [], '4H', 7.05, 6.96), ('d', ['5.6Hz'], '1H', 6.07, 6.07), ('s', [], '3H', 1.84, 1.84)] | 14 | 8 | 14 |
10.1002_anie.202202046 | O(c1ccc([C@@]2(C)C=CC(=O)O2)cc1)c1ccccc1 | 13 | 13 | [0.46781464 0.45390628 0.52525585 0.55078129] | [0.14802163 0.56640629 0.84836274 0.66484378] | 13C NMR | 101 MHz | CDCl3 | 172.2, 160.4, 157.4, 156.5, 133.6, 129.7, 126.3, 123.6, 119.2, 119.1, 118.6, 88.5, 26.1 | null | [(172.2, None, None), (160.4, None, None), (157.4, None, None), (156.5, None, None), (133.6, None, None), (129.7, None, None), (126.3, None, None), (123.6, None, None), (119.2, None, None), (119.1, None, None), (118.6, None, None), (88.5, None, None), (26.1, None, None)] | 17 | 13 | 13 |
10.1002_anie.202202046 | C(F)(F)(F)C1C=CC([C@@]2(C)OC(=O)C=C2)=CC=1 | 15 | 15 | [0.46891927 0.45390628 0.52636047 0.54921876] | [0.14802163 0.56640629 0.84946742 0.66171881] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.61 (m, 3H), 7.53 (d, J = 8.1 Hz, 2H), 6.10 (dd, J = 5.6, 1.4 Hz, 1H), 1.85 (s, 3H) | null | [('m', [], '3H', 7.7, 7.61), ('d', ['8.1Hz'], '2H', 7.53, 7.53), ('dd', ['5.6Hz', '1.4Hz'], '1H', 6.1, 6.1), ('s', [], '3H', 1.85, 1.85)] | 9 | 5 | 9 |
10.1002_anie.202202046 | C(F)(F)(F)C1C=CC([C@@]2(C)OC(=O)C=C2)=CC=1 | 15 | 15 | [0.46891927 0.45390628 0.52636047 0.54921876] | [0.14802163 0.56640629 0.84946742 0.66171881] | 19F NMR | 376 MHz | CDCl3 | -62.8 | null | [(-62.8, None, None)] | 3 | 1 | 1 |
10.1002_anie.202202046 | C(F)(F)(F)C1C=CC([C@@]2(C)OC(=O)C=C2)=CC=1 | 15 | 15 | [0.46891927 0.45390628 0.52636047 0.54921876] | [0.14802163 0.56640629 0.84946742 0.66171881] | 13C NMR | 101 MHz | CDCl3 | 171.8, 159.7, 143.4, 130.6 (q, 2JC-F = 33.1 Hz), 125.9 (q, 3JC-F = 3.7 Hz), 123.8 (q, 1JC-F = 272.1 Hz), 125.2, 122.5, 119.8, 88.3, 26.4 | null | [(171.8, None, None), (159.7, None, None), (143.4, None, None), (130.6, 'q', 33.1), (125.9, 'q', 3.7), (123.8, 'q', 272.1), (125.2, None, None), (122.5, None, None), (119.8, None, None), (88.3, None, None), (26.4, None, None)] | 12 | 10 | 11 |
10.1002_anie.202202046 | CCC(=O)c1ccc([C@@]2(C)C=CC(=O)O2)cc1 | 17 | 17 | [0.46560533 0.47265629 0.53188367 0.56015627] | [0.1474693 0.58515629 0.84836274 0.68046878] | 1H NMR | 400 MHz | CDCl3 | 7.97-7.91 (m, 2H), 7.69 (d, J = 5.6 Hz, 1H), 7.49-7.43 (m, 2H), 6.06 (d, J = 5.6 Hz, 1H), 2.96 (q, J = 7.2 Hz, 2H), 1.82 (s, 3H), 1.18 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.97, 7.91), ('d', ['5.6Hz'], '1H', 7.69, 7.69), ('m', [], '2H', 7.49, 7.43), ('d', ['5.6Hz'], '1H', 6.06, 6.06), ('q', ['7.2Hz'], '2H', 2.96, 2.96), ('s', [], '3H', 1.82, 1.82), ('t', ['7.2Hz'], '3H', 1.18, 1.18)] | 14 | 7 | 14 |
10.1002_anie.202202046 | CCC(=O)c1ccc([C@@]2(C)C=CC(=O)O2)cc1 | 17 | 17 | [0.46560533 0.47265629 0.53188367 0.56015627] | [0.1474693 0.58515629 0.84836274 0.68046878] | 13C NMR | 101 MHz | CDCl3 | 199.9, 171.8, 159.8, 143.9, 136.5, 128.4, 124.9, 119.5, 88.4, 31.7, 26.2, 8.0 | null | [(199.9, None, None), (171.8, None, None), (159.8, None, None), (143.9, None, None), (136.5, None, None), (128.4, None, None), (124.9, None, None), (119.5, None, None), (88.4, None, None), (31.7, None, None), (26.2, None, None), (8.0, None, None)] | 14 | 12 | 12 |
10.1002_anie.202202046 | C(c1ccc([C@@]2(C)C=CC(=O)O2)cc1)(OC)=O | 19 | 19 | [0.46063448 0.45390628 0.53574995 0.54921876] | [0.1474693 0.56640629 0.84891508 0.66484378] | 1H NMR | 400 MHz | CDCl3 | 8.05-8.00 (m, 2H), 7.67 (d, J = 5.6 Hz, 1H), 7.48-7.44 (m, 2H), 6.07 (d, J = 5.6 Hz, 1H), 3.90 (s, 3H), 1.83 (s, 3H) | null | [('m', [], '2H', 8.05, 8.0), ('d', ['5.6Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.48, 7.44), ('d', ['5.6Hz'], '1H', 6.07, 6.07), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 1.83, 1.83)] | 12 | 6 | 12 |
10.1002_anie.202202046 | C[C@]1(c2ccc([N+](=O)[O-])cc2)C=CC(=O)O1 | 21 | 21 | [0.4672623 0.45390628 0.52912207 0.54921876] | [0.14802163 0.56640629 0.84836274 0.66484378] | 1H NMR | 400 MHz | CDCl3 | 8.25-8.17 (m, 2H), 7.71 (d, J = 5.6 Hz, 1H), 7.63-7.55 (m, 2H), 6.13 (d, J = 5.6 Hz, 1H), 1.86 (s, 3H) | null | [('m', [], '2H', 8.25, 8.17), ('d', ['5.6Hz'], '1H', 7.71, 7.71), ('m', [], '2H', 7.63, 7.55), ('d', ['5.6Hz'], '1H', 6.13, 6.13), ('s', [], '3H', 1.86, 1.86)] | 9 | 5 | 9 |
10.1002_anie.202202046 | C[C@]1(c2ccc([N+](=O)[O-])cc2)C=CC(=O)O1 | 21 | 21 | [0.4672623 0.45390628 0.52912207 0.54921876] | [0.14802163 0.56640629 0.84836274 0.66484378] | 13C NMR | 101 MHz | CDCl3 | 171.4, 159.1, 147.6, 146.3, 125.8, 124.0, 120.1, 88.0, 26.4 | null | [(171.4, None, None), (159.1, None, None), (147.6, None, None), (146.3, None, None), (125.8, None, None), (124.0, None, None), (120.1, None, None), (88.0, None, None), (26.4, None, None)] | 11 | 9 | 9 |
10.1002_anie.202202046 | C[C@@]1(c2ccc(C(=O)C3CC3)cc2)C=CC(=O)O1 | 23 | 23 | [0.4672623 0.45703129 0.52801744 0.55859379] | [0.1474693 0.58515629 0.84836274 0.68046878] | 1H NMR | 400 MHz | CDCl3 | 8.05-7.94 (m, 2H), 7.69 (d, J = 5.6 Hz, 1H), 7.53-7.44 (m, 2H), 6.07 (d, J = 5.6 Hz, 1H), 2.67-2.61 (m, 1H), 1.83 (s, 3H), 1.24-1.15 (m, 2H), 1.06-1.02 (m, 2H) | null | [('m', [], '2H', 8.05, 7.94), ('d', ['5.6Hz'], '1H', 7.69, 7.69), ('m', [], '2H', 7.53, 7.44), ('d', ['5.6Hz'], '1H', 6.07, 6.07), ('m', [], '1H', 2.67, 2.61), ('s', [], '3H', 1.83, 1.83), ('m', [], '2H', 1.24, 1.15), ('m', [], '2H', 1.06, 1.02)] | 14 | 7 | 14 |
10.1002_anie.202202046 | C[C@@]1(c2ccc(C(=O)C3CC3)cc2)C=CC(=O)O1 | 23 | 23 | [0.4672623 0.45703129 0.52801744 0.55859379] | [0.1474693 0.58515629 0.84836274 0.68046878] | 13C NMR | 101 MHz | CDCl3 | 199.8, 171.8, 159.8, 143.8, 137.6, 128.4, 124.8, 119.5, 88.5, 26.3, 17.1, 11.7 | null | [(199.8, None, None), (171.8, None, None), (159.8, None, None), (143.8, None, None), (137.6, None, None), (128.4, None, None), (124.8, None, None), (119.5, None, None), (88.5, None, None), (26.3, None, None), (17.1, None, None), (11.7, None, None)] | 15 | 12 | 12 |
10.1002_anie.202202046 | COc1cccc([C@@]2(C)C=CC(=O)O2)c1 | 25 | 25 | [0.45455894 0.45078127 0.54182543 0.52109377] | [0.14802163 0.54804692 0.84891508 0.6433594 ] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 5.6 Hz, 1H), 7.34-7.26 (m, 1H), 6.98-6.92 (m, 2H), 6.88-6.85 (m, 1H), 6.04 (d, J = 5.6 Hz, 1H), 3.81 (s, 3H), 1.82 (s, 3H) | null | [('d', ['5.6Hz'], '1H', 7.65, 7.65), ('m', [], '1H', 7.34, 7.26), ('m', [], '2H', 6.98, 6.92), ('m', [], '1H', 6.88, 6.85), ('d', ['5.6Hz'], '1H', 6.04, 6.04), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 1.82, 1.82)] | 12 | 8 | 12 |
10.1002_anie.202202046 | COc1cccc([C@@]2(C)C=CC(=O)O2)c1 | 25 | 25 | [0.45455894 0.45078127 0.54182543 0.52109377] | [0.14802163 0.54804692 0.84891508 0.6433594 ] | 13C NMR | 101 MHz | CDCl3 | 172.2, 160.3, 159.8, 140.8, 129.8, 119.1, 116.9, 113.4, 110.7, 88.7, 55.2, 26.3 | null | [(172.2, None, None), (160.3, None, None), (159.8, None, None), (140.8, None, None), (129.8, None, None), (119.1, None, None), (116.9, None, None), (113.4, None, None), (110.7, None, None), (88.7, None, None), (55.2, None, None), (26.3, None, None)] | 12 | 12 | 12 |
10.1002_anie.202202046 | C(c1cccc([C@@]2(C)C=CC(=O)O2)c1)(OC)=O | 27 | 27 | [0.45234968 0.45117191 0.5434824 0.52148441] | [0.14636467 0.54843752 0.84781045 0.64375004] | 1H NMR | 400 MHz | CDCl3 | 7.95 (q, J = 1.7 Hz, 1H), 7.89-7.86 (m, 1H), 7.71 (d, J = 5.6 Hz, 1H), 7.61-7.58 (m, 1H), 7.49-7.42 (m, 1H), 6.07 (d, J = 5.6 Hz, 1H), 2.58 (s, 3H), 1.82 (s, 3H) | null | [('q', ['1.7Hz'], '1H', 7.95, 7.95), ('m', [], '1H', 7.89, 7.86), ('d', ['5.6Hz'], '1H', 7.71, 7.71), ('m', [], '1H', 7.61, 7.58), ('m', [], '1H', 7.49, 7.42), ('d', ['5.6Hz'], '1H', 6.07, 6.07), ('s', [], '3H', 2.58, 2.58), ('s', [], '3H', 1.82, 1.82)] | 12 | 8 | 12 |
10.1002_anie.202202046 | C(c1cccc([C@@]2(C)C=CC(=O)O2)c1)(OC)=O | 27 | 27 | [0.45234968 0.45117191 0.5434824 0.52148441] | [0.14636467 0.54843752 0.84781045 0.64375004] | 13C NMR | 101 MHz | CDCl3 | 197.4, 171.8, 159.9, 140.0, 137.4, 129.2, 129.1, 128.3, 124.2, 119.5, 88.4, 26.5, 26.4 | null | [(197.4, None, None), (171.8, None, None), (159.9, None, None), (140.0, None, None), (137.4, None, None), (129.2, None, None), (129.1, None, None), (128.3, None, None), (124.2, None, None), (119.5, None, None), (88.4, None, None), (26.5, None, None), (26.4, None, None)] | 13 | 13 | 13 |
10.1002_anie.202202046 | Cc1ccccc1[C@@]1(C)C=CC(=O)O1 | 29 | 29 | [0.46394836 0.45078127 0.53243601 0.53359376] | [0.1474693 0.54804692 0.84781045 0.6433594 ] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 5.7 Hz, 1H), 7.36 (dd, J = 7.7, 1.6 Hz, 1H), 7.27-7.15 (m, 3H), 6.11 (d, J = 5.7 Hz, 1H), 2.55 (s, 3H), 1.85 (s, 3H) | null | [('d', ['5.7Hz'], '1H', 7.94, 7.94), ('dd', ['7.7Hz', '1.6Hz'], '1H', 7.36, 7.36), ('m', [], '3H', 7.27, 7.15), ('d', ['5.7Hz'], '1H', 6.11, 6.11), ('s', [], '3H', 2.55, 2.55), ('s', [], '3H', 1.85, 1.85)] | 12 | 8 | 12 |
10.1002_anie.202202046 | Cc1ccccc1[C@@]1(C)C=CC(=O)O1 | 29 | 29 | [0.46394836 0.45078127 0.53243601 0.53359376] | [0.1474693 0.54804692 0.84781045 0.6433594 ] | 13C NMR | 101 MHz | CDCl3 | 171.8, 159.4, 137.5, 135.2, 132.6, 128.3, 126.1, 125.8, 119.8, 90.0, 26.4, 21.4 | null | [(171.8, None, None), (159.4, None, None), (137.5, None, None), (135.2, None, None), (132.6, None, None), (128.3, None, None), (126.1, None, None), (125.8, None, None), (119.8, None, None), (90.0, None, None), (26.4, None, None), (21.4, None, None)] | 12 | 12 | 12 |
10.1002_anie.202202046 | CC1(C)CCC(C)(C)c2cc([C@@]3(C)C=CC(=O)O3)ccc21 | 37 | 37 | [0.45400665 0.48203127 0.54127314 0.56875001] | [0.1474693 0.59453128 0.84891508 0.68984376] | 1H NMR | 400 MHz | CDCl3 | 7.68 (d, J = 5.6 Hz, 1H), 7.34-7.32 (m, 2H), 7.15-7.12 (m, 1H), 6.05 (d, J = 5.6 Hz, 1H), 1.83 (s, 3H), 1.70 (s, 4H), 1.32-1.25 (m, 12H) | null | [('d', ['5.6Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.34, 7.32), ('m', [], '1H', 7.15, 7.12), ('d', ['5.6Hz'], '1H', 6.05, 6.05), ('s', [], '3H', 1.83, 1.83), ('s', [], '4H', 1.7, 1.7), ('m', [], '12H', 1.32, 1.25)] | 24 | 10 | 24 |
10.1002_anie.202202046 | CC1(C)CCC(C)(C)c2cc([C@@]3(C)C=CC(=O)O3)ccc21 | 37 | 37 | [0.45400665 0.48203127 0.54127314 0.56875001] | [0.1474693 0.59453128 0.84891508 0.68984376] | 13C NMR | 101 MHz | CDCl3 | 172.6, 160.8, 145.6, 145.2, 136.2, 127.0, 122.7, 122.2, 119.1, 89.2, 35.0, 34.9, 34.5, 34.2, 31.9, 31.8, 26.4 | null | [(172.6, None, None), (160.8, None, None), (145.6, None, None), (145.2, None, None), (136.2, None, None), (127.0, None, None), (122.7, None, None), (122.2, None, None), (119.1, None, None), (89.2, None, None), (35.0, None, None), (34.9, None, None), (34.5, None, None), (34.2, None, None), (31.9, None, None), (31.8, Non... | 19 | 17 | 17 |
10.1002_anie.202202046 | C[C@@]1(c2ccc3ccccc3c2)C=CC(=O)O1 | 39 | 39 | [0.46339607 0.45390628 0.53298835 0.55078129] | [0.14802163 0.56640629 0.84836274 0.6640625 ] | 1H NMR | 400 MHz | CDCl3 | 7.94-7.80 (m, 4H), 7.74 (d, J = 5.6 Hz, 1H), 7.58-7.49 (m, 2H), 7.46 (dd, J = 8.7, 2.0 Hz, 1H), 6.10 (d, J = 5.6 Hz, 1H), 1.93 (s, 3H) | null | [('m', [], '4H', 7.94, 7.8), ('d', ['5.6Hz'], '1H', 7.74, 7.74), ('m', [], '2H', 7.58, 7.49), ('dd', ['8.7Hz', '2.0Hz'], '1H', 7.46, 7.46), ('d', ['5.6Hz'], '1H', 6.1, 6.1), ('s', [], '3H', 1.93, 1.93)] | 12 | 10 | 12 |
10.1002_anie.202202046 | C[C@@]1(c2ccc3ccccc3c2)C=CC(=O)O1 | 39 | 39 | [0.46339607 0.45390628 0.53298835 0.55078129] | [0.14802163 0.56640629 0.84836274 0.6640625 ] | 13C NMR | 101 MHz | CDCl3 | 172.5, 160.6, 136.6, 133.1, 132.9, 128.8, 128.2, 127.7, 126.7, 126.7, 123.8, 122.6, 119.5, 89.1, 26.3 | null | [(172.5, None, None), (160.6, None, None), (136.6, None, None), (133.1, None, None), (132.9, None, None), (128.8, None, None), (128.2, None, None), (127.7, None, None), (126.7, None, None), (126.7, None, None), (123.8, None, None), (122.6, None, None), (119.5, None, None), (89.1, None, None), (26.3, None, None)] | 15 | 15 | 15 |
10.1002_anie.202202046 | C[C@]1(c2ccc3c(c2)C(=O)CC3)C=CC(=O)O1 | 41 | 41 | [0.45621591 0.47421877 0.54016846 0.55625002] | [0.14691699 0.58515629 0.84836274 0.68281254] | 1H NMR | 400 MHz | CDCl3 | 7.74-7.71 (m, 1H), 7.70 (d, J = 5.6 Hz, 1H), 7.55-7.54 (m, 1H), 7.39-7.35 (m, 1H), 6.08 (d, J = 5.6 Hz, 1H), 3.16-3.10 (m, 2H), 2.72-2.65 (m, 2H), 1.84 (s, 3H) | null | [('m', [], '1H', 7.74, 7.71), ('d', ['5.6Hz'], '1H', 7.7, 7.7), ('m', [], '1H', 7.55, 7.54), ('m', [], '1H', 7.39, 7.35), ('d', ['5.6Hz'], '1H', 6.08, 6.08), ('m', [], '2H', 3.16, 3.1), ('m', [], '2H', 2.72, 2.65), ('s', [], '3H', 1.84, 1.84)] | 12 | 8 | 12 |
10.1002_anie.202202046 | C[C@]1(c2ccc3c(c2)C(=O)CC3)C=CC(=O)O1 | 41 | 41 | [0.45621591 0.47421877 0.54016846 0.55625002] | [0.14691699 0.58515629 0.84836274 0.68281254] | 13C NMR | 101 MHz | CDCl3 | 206.0, 171.7, 159.7, 155.8, 146.0, 136.8, 128.2, 124.0, 122.9, 119.6, 88.6, 36.2, 26.5, 25.7 | null | [(206.0, None, None), (171.7, None, None), (159.7, None, None), (155.8, None, None), (146.0, None, None), (136.8, None, None), (128.2, None, None), (124.0, None, None), (122.9, None, None), (119.6, None, None), (88.6, None, None), (36.2, None, None), (26.5, None, None), (25.7, None, None)] | 14 | 14 | 14 |
10.1002_anie.202202046 | C[C@@]1(c2ccc3c(c2)OCCO3)C=CC(=O)O1 | 43 | 43 | [0.46284373 0.45429688 0.53354064 0.5386719 ] | [0.14802163 0.56640629 0.84946742 0.66171881] | 1H NMR | 400 MHz | CDCl3 | 7.59 (d, J = 5.6 Hz, 1H), 6.89-6.79 (m, 3H), 6.01 (d, J = 5.5 Hz, 1H), 4.23 (s, 4H), 1.77 (s, 3H) | null | [('d', ['5.6Hz'], '1H', 7.59, 7.59), ('m', [], '3H', 6.89, 6.79), ('d', ['5.5Hz'], '1H', 6.01, 6.01), ('s', [], '4H', 4.23, 4.23), ('s', [], '3H', 1.77, 1.77)] | 12 | 8 | 12 |
10.1002_anie.202202046 | C[C@@]1(c2cccs2)C=CC(=O)O1 | 45 | 45 | [0.47444246 0.45234376 0.52194196 0.51796876] | [0.14802163 0.54804692 0.84836274 0.6433594 ] | 1H NMR | 400 MHz | CDCl3 | 7.59 (d, J = 5.5 Hz, 1H), 7.32 (dd, J = 5.0, 1.3 Hz, 1H), 7.07-6.98 (m, 2H), 6.13 (d, J = 5.5 Hz, 1H), 1.94 (s, 3H) | null | [('d', ['5.5Hz'], '1H', 7.59, 7.59), ('dd', ['5.0Hz', '1.3Hz'], '1H', 7.32, 7.32), ('m', [], '2H', 7.07, 6.98), ('d', ['5.5Hz'], '1H', 6.13, 6.13), ('s', [], '3H', 1.94, 1.94)] | 8 | 6 | 8 |
10.1002_anie.202202046 | C[C@@]1(c2cccs2)C=CC(=O)O1 | 45 | 45 | [0.47444246 0.45234376 0.52194196 0.51796876] | [0.14802163 0.54804692 0.84836274 0.6433594 ] | 13C NMR | 101 MHz | CDCl3 | 171.7, 159.4, 141.9, 127.1, 126.1, 124.9, 119.8, 86.3, 26.0 | null | [(171.7, None, None), (159.4, None, None), (141.9, None, None), (127.1, None, None), (126.1, None, None), (124.9, None, None), (119.8, None, None), (86.3, None, None), (26.0, None, None)] | 9 | 9 | 9 |
10.1002_anie.202202046 | CC[C@]1(c2ccccc2)OC(=O)C=C1 | 50 | 50 | [0.47471863 0.59921877 0.52166579 0.66953131] | [0.14802163 0.69609378 0.84836274 0.79218754] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 5.6 Hz, 1H), 7.39 (d, J = 4.4 Hz, 4H), 7.36-7.30 (m, 1H), 6.07 (d, J = 5.6 Hz, 1H), 2.19 (dq, J = 14.8, 7.4 Hz, 1H), 2.04 (dq, J = 14.5, 7.3 Hz, 1H), 0.89 (t, J = 7.4 Hz, 3H) | null | [('d', ['5.6Hz'], '1H', 7.65, 7.65), ('d', ['4.4Hz'], '4H', 7.39, 7.39), ('m', [], '1H', 7.36, 7.3), ('d', ['5.6Hz'], '1H', 6.07, 6.07), ('dq', ['14.8Hz', '7.4Hz'], '1H', 2.19, 2.19), ('dq', ['14.5Hz', '7.3Hz'], '1H', 2.04, 2.04), ('t', ['7.4Hz'], '3H', 0.89, 0.89)] | 12 | 7 | 12 |
10.1002_anie.202202046 | CC[C@]1(c2ccccc2)OC(=O)C=C1 | 50 | 50 | [0.47471863 0.59921877 0.52166579 0.66953131] | [0.14802163 0.69609378 0.84836274 0.79218754] | 13C NMR | 101 MHz | CDCl3 | 172.3, 159.2, 138.8, 128.7, 128.0, 124.9, 119.9, 91.9, 32.6, 7.9 | null | [(172.3, None, None), (159.2, None, None), (138.8, None, None), (128.7, None, None), (128.0, None, None), (124.9, None, None), (119.9, None, None), (91.9, None, None), (32.6, None, None), (7.9, None, None)] | 12 | 10 | 10 |
10.1002_anie.202202046 | CCCC[C@]1(c2ccccc2)C=CC(=O)O1 | 51 | 51 | [0.47112853 0.08989258 0.52415122 0.16015625] | [0.14802163 0.18681642 0.84836274 0.28203126] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 5.6 Hz, 1H), 7.41-7.35 (m, 4H), 7.36-7.29 (m, 1H), 6.05 (d, J = 5.6 Hz, 1H), 2.21-2.10 (m, 1H), 2.04-1.92 (m, 1H), 1.36-1.18 (m, 4H), 0.86 (t, J = 7.0 Hz, 3H) | null | [('d', ['5.6Hz'], '1H', 7.66, 7.66), ('m', [], '4H', 7.41, 7.35), ('m', [], '1H', 7.36, 7.29), ('d', ['5.6Hz'], '1H', 6.05, 6.05), ('m', [], '1H', 2.21, 2.1), ('m', [], '1H', 2.04, 1.92), ('m', [], '4H', 1.36, 1.18), ('t', ['7.0Hz'], '3H', 0.86, 0.86)] | 16 | 9 | 16 |
10.1002_anie.202202046 | CCCC[C@]1(c2ccccc2)C=CC(=O)O1 | 51 | 51 | [0.47112853 0.08989258 0.52415122 0.16015625] | [0.14802163 0.18681642 0.84836274 0.28203126] | 13C NMR | 101 MHz | CDCl3 | 172.3, 159.5, 139.0, 128.7, 128.0, 124.8, 119.6, 91.6, 39.3, 25.6, 22.5, 13.7 | null | [(172.3, None, None), (159.5, None, None), (139.0, None, None), (128.7, None, None), (128.0, None, None), (124.8, None, None), (119.6, None, None), (91.6, None, None), (39.3, None, None), (25.6, None, None), (22.5, None, None), (13.7, None, None)] | 14 | 12 | 12 |
10.1002_anie.202202046 | CC(C)[C@@]1(c2ccccc2)OC(=O)C=C1 | 52 | 52 | [0.47444246 0.44921879 0.52194196 0.52109377] | [0.14691699 0.54765628 0.84836274 0.64531253] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 5.7 Hz, 1H), 7.37 (d, J = 4.3 Hz, 4H), 7.35-7.28 (m, 1H), 6.06 (d, J = 5.7 Hz, 1H), 2.37 (hept, J = 6.8 Hz, 1H), 0.91 (d, J = 6.8 Hz, 3H), 0.90 (d, J = 6.8 Hz, 3H) | null | [('d', ['5.7Hz'], '1H', 7.7, 7.7), ('d', ['4.3Hz'], '4H', 7.37, 7.37), ('m', [], '1H', 7.35, 7.28), ('d', ['5.7Hz'], '1H', 6.06, 6.06), ('hept', ['6.8Hz'], '1H', 2.37, 2.37), ('d', ['6.8Hz'], '3H', 0.91, 0.91), ('d', ['6.8Hz'], '3H', 0.9, 0.9)] | 14 | 7 | 14 |
10.1002_anie.202202046 | CC(C)[C@@]1(c2ccccc2)OC(=O)C=C1 | 52 | 52 | [0.47444246 0.44921879 0.52194196 0.52109377] | [0.14691699 0.54765628 0.84836274 0.64531253] | 13C NMR | 101 MHz | CDCl3 | 172.4, 158.8, 138.8, 128.9, 128.0, 125.3, 120.0, 94.2, 36.4, 17.0, 16.7 | null | [(172.4, None, None), (158.8, None, None), (138.8, None, None), (128.9, None, None), (128.0, None, None), (125.3, None, None), (120.0, None, None), (94.2, None, None), (36.4, None, None), (17.0, None, None), (16.7, None, None)] | 13 | 10 | 11 |
10.1002_anie.202202046 | c1ccc(C[C@]2(c3ccccc3)C=CC(=O)O2)cc1 | 56 | 56 | [0.47444246 0.44921879 0.52194196 0.51875004] | [0.14802163 0.54804692 0.84836274 0.64570317] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 5.7 Hz, 1H), 7.46-7.33 (m, 5H), 7.29-7.21 (m, 3H), 7.14-7.07 (m, 2H), 5.91 (d, J = 5.6 Hz, 1H), 3.48-3.32 (m, 2H) | null | [('d', ['5.7Hz'], '1H', 7.72, 7.72), ('m', [], '5H', 7.46, 7.33), ('m', [], '3H', 7.29, 7.21), ('m', [], '2H', 7.14, 7.07), ('d', ['5.6Hz'], '1H', 5.91, 5.91), ('m', [], '2H', 3.48, 3.32)] | 14 | 9 | 14 |
10.1002_anie.202202046 | c1ccc(C[C@]2(c3ccccc3)C=CC(=O)O2)cc1 | 56 | 56 | [0.47444246 0.44921879 0.52194196 0.51875004] | [0.14802163 0.54804692 0.84836274 0.64570317] | 13C NMR | 101 MHz | CDCl3 | 171.7, 158.2, 138.7, 133.8, 130.4, 128.6, 128.2, 128.0, 127.1, 125.1, 120.5, 91.0, 46.5 | null | [(171.7, None, None), (158.2, None, None), (138.7, None, None), (133.8, None, None), (130.4, None, None), (128.6, None, None), (128.2, None, None), (128.0, None, None), (127.1, None, None), (125.1, None, None), (120.5, None, None), (91.0, None, None), (46.5, None, None)] | 17 | 13 | 13 |
10.1002_anie.202202046 | CC(c1ccccc1)(CCCO)O | 65 | 65 | [0.5379592 0.11845704 0.63737671 0.14306642] | [0.14691699 0.2044922 0.84946742 0.35644535] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.18 (m, 5H), 4.18-3.69 (m, 2H), 3.65-3.37 (m, 2H), 2.00-1.80 (m, 2H), 1.55 (s, 3H), 1.50-1.41 (m, 2H) | null | [('m', [], '5H', 7.47, 7.18), ('m', [], '2H', 4.18, 3.69), ('m', [], '2H', 3.65, 3.37), ('m', [], '2H', 2.0, 1.8), ('s', [], '3H', 1.55, 1.55), ('m', [], '2H', 1.5, 1.41)] | 16 | 9 | 16 |
10.1002_anie.202202046 | CC(c1ccccc1)(CCCO)O | 65 | 65 | [0.5379592 0.11845704 0.63737671 0.14306642] | [0.14691699 0.2044922 0.84946742 0.35644535] | 13C NMR | 101 MHz | CDCl3 | 147.9, 128.0, 126.3, 124.8, 74.1, 62.6, 40.9, 30.4, 26.9 | null | [(147.9, None, None), (128.0, None, None), (126.3, None, None), (124.8, None, None), (74.1, None, None), (62.6, None, None), (40.9, None, None), (30.4, None, None), (26.9, None, None)] | 11 | 9 | 9 |
10.1002_anie.202202046 | Cc1ccc([C@@]2(C)CCC(=O)O2)cc1 | 67 | 67 | [0.56667981 0.14921876 0.62191175 0.23359376] | [0.14691699 0.27851563 0.84836274 0.43164066] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.25 (m, 2H), 7.20-7.15 (m, 2H), 2.68-2.57 (m, 1H), 2.55-2.37 (m, 3H), 2.35 (s, 3H), 1.71 (s, 3H) | null | [('m', [], '2H', 7.3, 7.25), ('m', [], '2H', 7.2, 7.15), ('m', [], '1H', 2.68, 2.57), ('m', [], '3H', 2.55, 2.37), ('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 1.71, 1.71)] | 14 | 6 | 14 |
10.1002_anie.202202046 | Cc1ccc([C@@]2(C)CCC(=O)O2)cc1 | 67 | 67 | [0.56667981 0.14921876 0.62191175 0.23359376] | [0.14691699 0.27851563 0.84836274 0.43164066] | 13C NMR | 101 MHz | CDCl3 | 176.4, 141.2, 137.1, 129.0, 123.8, 86.8, 35.9, 29.1, 28.8, 20.7 | null | [(176.4, None, None), (141.2, None, None), (137.1, None, None), (129.0, None, None), (123.8, None, None), (86.8, None, None), (35.9, None, None), (29.1, None, None), (28.8, None, None), (20.7, None, None)] | 12 | 10 | 10 |
10.1039_d3cc06196e | Cc1ccc(C(=O)/C=C/N(C)C)cc1 | 0 | 1 | [0.15879186 0.82421882 0.35044673 0.88671882] | [0.14802163 0.12207032 0.85167668 0.21816408] | 1H NMR | 400 MHz | CDCl3 | 7.815-7.778 (m, 3H), 7.208 (d, J = 7.6 Hz, 2H), 5.712 (d, J = 12.4 Hz, 1H), 3.117 (s, 3H), 2.937 (s, 3H), 2.384 (s, 3H) | null | [('m', [], '3H', 7.82, 7.78), ('d', ['7.6Hz'], '2H', 7.21, 7.21), ('d', ['12.4Hz'], '1H', 5.71, 5.71), ('s', [], '3H', 3.12, 3.12), ('s', [], '3H', 2.94, 2.94), ('s', [], '3H', 2.38, 2.38)] | 15 | 6 | 15 |
10.1039_d3cc06196e | COc1ccc(C(=O)/C=C/N(C)C)cc1 | 1 | 1 | [0.15851569 0.28632813 0.36287391 0.34882813] | [0.1474693 0.40859376 0.84946742 0.50546877] | 1H NMR | 400 MHz | CDCl3 | 7.896-7.854 (m, 2H), 7.750 (d, J = 12.4 Hz, 1H), 6.899-6.862 (m, 2H), 5.678 (d, J = 12.4 Hz, 1H), 3.811 (s, 3H), 3.053 (s, 3H), 2.913 (s, 3H) | null | [('m', [], '2H', 7.9, 7.85), ('d', ['12.4Hz'], '1H', 7.75, 7.75), ('m', [], '2H', 6.9, 6.86), ('d', ['12.4Hz'], '1H', 5.68, 5.68), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.05, 3.05), ('s', [], '3H', 2.91, 2.91)] | 15 | 6 | 15 |
10.1039_d3cc06196e | CN(C)/C=C/C(=O)c1ccc(Cl)cc1 | 1 | 1 | [0.16017266 0.57382815 0.3410573 0.63398442] | [0.1474693 0.69609378 0.84946742 0.79218754] | 1H NMR | 400 MHz | CDCl3 | 7.840-7.777 (m, 3H), 7.374-7.347 (m, 2H), 5.647 (d, J = 12.0 Hz, 1H), 3.139 (s, 3H), 2.913 (s, 3H) | null | [('m', [], '3H', 7.84, 7.78), ('m', [], '2H', 7.37, 7.35), ('d', ['12.0Hz'], '1H', 5.65, 5.65), ('s', [], '3H', 3.14, 3.14), ('s', [], '3H', 2.91, 2.91)] | 12 | 5 | 12 |
10.1039_d3cc06196e | CN(C)/C=C/C(=O)c1ccc(Br)cc1 | 2 | 2 | [0.16017266 0.09213868 0.34133345 0.15273439] | [0.14802163 0.21484377 0.84836274 0.31015627] | 1H NMR | 400 MHz | CDCl3 | 7.808-7.736 (m, 3H), 7.537-7.503 (m, 2H), 5.640 (d, J = 12.4 Hz, 1H), 3.138 (s, 3H), 2.910 (s, 3H) | null | [('m', [], '3H', 7.81, 7.74), ('m', [], '2H', 7.54, 7.5), ('d', ['12.4Hz'], '1H', 5.64, 5.64), ('s', [], '3H', 3.14, 3.14), ('s', [], '3H', 2.91, 2.91)] | 12 | 5 | 12 |
10.1039_d3cc06196e | Cc1ccccc1C(=O)/C=C/N(C)C | 2 | 2 | [0.15906802 0.38476566 0.31316516 0.45039063] | [0.1474693 0.52031253 0.84836274 0.64531253] | 1H NMR | 400 MHz | CDCl3 | 7.361-7.182 (m, 5H), 5.362 (d, J = 12.8 Hz, 1H), 3.036 (s, 3H), 2.867 (s, 3H), 2.423 (s, 3H) | null | [('m', [], '5H', 7.36, 7.18), ('d', ['12.8Hz'], '1H', 5.36, 5.36), ('s', [], '3H', 3.04, 3.04), ('s', [], '3H', 2.87, 2.87), ('s', [], '3H', 2.42, 2.42)] | 15 | 8 | 15 |
10.1039_d3cc06196e | CN(C)/C=C/C(=O)c1ccccc1Br | 2 | 2 | [0.16348657 0.65703128 0.31482213 0.73671876] | [0.14802163 0.78046879 0.84946742 0.87578128] | 1H NMR | 400 MHz | CDCl3 | 7.827-7.802 (m, 1H), 7.364-7.318 (m, 4H), 5.640 (d, J = 12.4 Hz, 1H), 2.871 (s, 3H), 2.801 (s, 3H) | null | [('m', [], '1H', 7.83, 7.8), ('m', [], '4H', 7.36, 7.32), ('d', ['12.4Hz'], '1H', 5.64, 5.64), ('s', [], '3H', 2.87, 2.87), ('s', [], '3H', 2.8, 2.8)] | 12 | 7 | 12 |
10.1039_d3cc06196e | Cc1cccc(C(=O)/C=C/N(C)C)c1 | 3 | 3 | [0.15962033 0.1279297 0.35458912 0.18574219] | [0.14802163 0.2513672 0.84836274 0.34667972] | 1H NMR | 400 MHz | CDCl3 | 7.664-7.557 (m, 3H), 7.176-7.107 (m, 2H), 5.600-5.551 (m, 1H), 2.920 (s, 3H), 2.725 (s, 3H), 2.275-2.255 (s, 3H) | null | [('m', [], '3H', 7.66, 7.56), ('m', [], '2H', 7.18, 7.11), ('m', [], '1H', 5.6, 5.55), ('s', [], '3H', 2.92, 2.92), ('s', [], '3H', 2.73, 2.73), ('s', [], '3H', 2.27, 2.25)] | 15 | 8 | 15 |
10.1039_d3cc06196e | CN(C)/C=C/C(=O)c1cccc(Cl)c1 | 3 | 3 | [0.16666241 0.41523438 0.34575201 0.47304689] | [0.14802163 0.53906254 0.84946742 0.63515626] | 1H NMR | 400 MHz | CDCl3 | 7.813-7.695 (m, 3H), 7.375-7.343 (m, 1H), 7.309-7.266 (m, 1H), 5.596 (d, J = 12.4 Hz, 1H), 3.108 (s, 3H), 2.883 (s, 3H) | null | [('m', [], '3H', 7.81, 7.7), ('m', [], '1H', 7.38, 7.34), ('m', [], '1H', 7.31, 7.27), ('d', ['12.4Hz'], '1H', 5.6, 5.6), ('s', [], '3H', 3.11, 3.11), ('s', [], '3H', 2.88, 2.88)] | 12 | 7 | 12 |
10.1039_d3cc06196e | O(c1ccc(C(=O)/C=C/N(C)C)cc1OC)C | 3 | 3 | [0.16362466 0.70156251 0.37336799 0.76718756] | [0.14857395 0.82656251 0.84946742 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.750 (d, J = 12.4 Hz, 1H), 7.526 (d, J = 2.0 Hz, 1H), 7.471 (dd, J = 8.4, 2.0 Hz, 1H), 6.828 (d, J = 8.4 Hz, 1H), 5.682 (d, J = 12.4 Hz, 1H), 3.898 (d, J = 10.8 Hz, 6H), 3.053 (s, 3H), 2.918 (s, 3H) | null | [('d', ['12.4Hz'], '1H', 7.75, 7.75), ('d', ['2.0Hz'], '1H', 7.53, 7.53), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.47, 7.47), ('d', ['8.4Hz'], '1H', 6.83, 6.83), ('d', ['12.4Hz'], '1H', 5.68, 5.68), ('d', ['10.8Hz'], '6H', 3.9, 3.9), ('s', [], '3H', 3.05, 3.05), ('s', [], '3H', 2.92, 2.92)] | 17 | 8 | 17 |
10.1039_d3cc06196e | CN(C)/C=C/C(=O)c1ccc2ccccc2c1 | 4 | 4 | [0.16707666 0.20312502 0.35596992 0.26015626] | [0.1474693 0.32519531 0.86051381 0.47500001] | 1H NMR | 400 MHz | CDCl3 | 8.390 (s, 1H), 8.008 (dd, J = 8.4, 1.6 Hz, 1H), 7.932-7.898 (m, 1H), 7.856-7.809 (m, 3H), 7.526-7.454 (m, 2H), 5.840 (d, J = 12.4 Hz, 1H), 3.078 (s, 3H), 2.899 (s, 3H) | null | [('s', [], '1H', 8.39, 8.39), ('dd', ['8.4Hz', '1.6Hz'], '1H', 8.01, 8.01), ('m', [], '1H', 7.93, 7.9), ('m', [], '3H', 7.86, 7.81), ('m', [], '2H', 7.53, 7.45), ('d', ['12.4Hz'], '1H', 5.84, 5.84), ('s', [], '3H', 3.08, 3.08), ('s', [], '3H', 2.9, 2.9)] | 15 | 10 | 15 |
10.1039_d3cc06196e | CN(C)/C=C/C(=O)c1ccco1 | 4 | 4 | [0.1668005 0.49296878 0.30929893 0.54453127] | [0.14802163 0.61328125 0.84836274 0.73671876] | 1H NMR | 400 MHz | CDCl3 | 7.676-7.599 (m, 1H), 7.374-7.341 (m, 1H), 6.945-6.898 (m, 1H), 6.358-6.308 (m, 1H), 5.563-5.489 (m, 1H), 2.944 (s, 3H), 2.731 (s, 3H) | null | [('m', [], '1H', 7.68, 7.6), ('m', [], '1H', 7.37, 7.34), ('m', [], '1H', 6.95, 6.9), ('m', [], '1H', 6.36, 6.31), ('m', [], '1H', 5.56, 5.49), ('s', [], '3H', 2.94, 2.94), ('s', [], '3H', 2.73, 2.73)] | 11 | 6 | 11 |
10.1039_d3cc06196e | CN(C)/C=C/C(=O)c1cccs1 | 4 | 4 | [0.16652433 0.75234376 0.30902276 0.80390629] | [0.14802163 0.84453128 0.84946742 0.88671882] | 1H NMR | 400 MHz | CDCl3 | 7.758-7.704 (m, 1H), 7.601-7.575 (m, 1H), 7.443-7.414 (m, 1H), 7.057-7.019 (m, 1H), 5.609-5.563 (m, 1H), 3.069 (s, 3H), 2.871 (s, 3H) | null | [('m', [], '1H', 7.76, 7.7), ('m', [], '1H', 7.6, 7.58), ('m', [], '1H', 7.44, 7.41), ('m', [], '1H', 7.06, 7.02), ('m', [], '1H', 5.61, 5.56), ('s', [], '3H', 3.07, 3.07), ('s', [], '3H', 2.87, 2.87)] | 11 | 6 | 11 |
10.1039_d3cc06196e | CN(C)/C=C/C(=O)C1CC1 | 5 | 5 | [0.17812304 0.20527344 0.30902276 0.25410157] | [0.14802163 0.32539063 0.84836274 0.44960939] | 1H NMR | 400 MHz | CDCl3 | 7.500-7.457 (m, 1H), 5.142-5.101 (m, 1H), 3.041-2.763 (m, 6H), 1.761-1.691 (m, 1H), 0.925-0.878 (m, 2H), 0.687-0.632 (m, 2H) | null | [('m', [], '1H', 7.5, 7.46), ('m', [], '1H', 5.14, 5.1), ('m', [], '6H', 3.04, 2.76), ('m', [], '1H', 1.76, 1.69), ('m', [], '2H', 0.93, 0.88), ('m', [], '2H', 0.69, 0.63)] | 13 | 5 | 13 |
10.1039_d3cc06196e | CN(C)C=CC(=O)C1CCCC1 | 5 | 5 | [0.16762897 0.46601563 0.31095588 0.51679692] | [0.14857395 0.58515629 0.84836274 0.70937501] | 1H NMR | 400 MHz | CDCl3 | 7.460 (d, J = 12.8 Hz, 1H), 4.978 (d, J = 12.4 Hz, 1H), 2.935-2.708 (m, 6H), 2.228-2.118 (s, 1H), 1.727-1.451 (m, 8H) | null | [('d', ['12.8Hz'], '1H', 7.46, 7.46), ('d', ['12.4Hz'], '1H', 4.98, 4.98), ('m', [], '6H', 2.94, 2.71), ('s', [], '1H', 2.23, 2.12), ('m', [], '8H', 1.73, 1.45)] | 17 | 6 | 17 |
10.1039_d3cc06196e | CN(C)/C=C/C(=O)C1CCCCC1 | 5 | 5 | [0.16431506 0.72539065 0.31067973 0.78085943] | [0.1474693 0.84453128 0.84836274 0.88515626] | 1H NMR | 400 MHz | CDCl3 | 7.405-7.305 (m, 1H), 4.903-4.756 (m, 1H), 2.872-2.640 (m, 6H), 2.138-1.965 (m, 1H), 1.642-1.410 (m, 5H), 1.281-0.975 (m, 5H) | null | [('m', [], '1H', 7.41, 7.3), ('m', [], '1H', 4.9, 4.76), ('m', [], '6H', 2.87, 2.64), ('m', [], '1H', 2.14, 1.97), ('m', [], '5H', 1.64, 1.41), ('m', [], '5H', 1.28, 0.97)] | 19 | 7 | 19 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 7 | 7 | [0.16238193 0.12871095 0.35458912 0.23730471] | [0.14857395 0.3074219 0.84891508 0.40351563] | 1H NMR | 400 MHz | DMSO-d6 | 8.256-8.228 (m, 3H), 7.641-7.600 (m, 3H), 7.533 (t, J = 8.0 Hz, 2H), 7.484-7.460 (m, 3H), 7.336-7.266 (m, 3H), 7.058 (d, J = 6.8 Hz, 2H), 5.442 (s, 2H) | null | [('m', [], '3H', 8.26, 8.23), ('m', [], '3H', 7.64, 7.6), ('t', ['8.0Hz'], '2H', 7.53, 7.53), ('m', [], '3H', 7.48, 7.46), ('m', [], '3H', 7.34, 7.27), ('d', ['6.8Hz'], '2H', 7.06, 7.06), ('s', [], '2H', 5.44, 5.44)] | 18 | 11 | 18 |
10.1039_d3cc06196e | O=C(c1ccccc1)c1cn(Cc2ccccc2)c(-c2ccccc2)n1 | 7 | 7 | [0.16238193 0.12871095 0.35458912 0.23730471] | [0.14857395 0.3074219 0.84891508 0.40351563] | 13C NMR | 100 MHz | DMSO-d6 | 186.47, 147.82, 139.75, 137.79, 136.73, 132.29, 130.49, 129.86, 129.73, 129.40, 128.84, 128.74, 128.70, 128.24, 127.82, 126.82, 50.25 | null | [(186.47, None, None), (147.82, None, None), (139.75, None, None), (137.79, None, None), (136.73, None, None), (132.29, None, None), (130.49, None, None), (129.86, None, None), (129.73, None, None), (129.4, None, None), (128.84, None, None), (128.74, None, None), (128.7, None, None), (128.24, None, None), (127.82, None... | 23 | 17 | 17 |
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