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_acscatal.1c00908 | COC(=O)c1ccc(C(CC)c2ccc3c(c2)OCO3)cc1 | 15 | 15 | [0.43357079 0.55703126 0.56170895 0.64531253] | [0.13973684 0.67968757 0.85499062 0.73437507] | 1H NMR | 400 MHz | CDCl3 | 0.89 (t, J = 7.2 Hz, 3H), 2.03 (quin, J = 7.4 Hz, 2H), 3.76 (t, J = 7.8 Hz, 1H), 3.89 (s, 3H), 5.91 (dd, J = 2.4, 1.6 Hz, 2H), 6.68-6.74 (m, 3H), 7.28 (d, J = 8.0 Hz, 2H), 7.95 (dt, J = 8.3, 1.8 Hz, 2H) | null | [('t', ['7.2Hz'], '3H', 0.89, 0.89), ('p', ['7.4Hz'], '2H', 2.03, 2.03), ('t', ['7.8Hz'], '1H', 3.76, 3.76), ('s', [], '3H', 3.89, 3.89), ('dd', ['2.4Hz', '1.6Hz'], '2H', 5.91, 5.91), ('m', [], '3H', 6.74, 6.68), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('dt', ['8.3Hz', '1.8Hz'], '2H', 7.95, 7.95)] | 18 | 10 | 18 |
10.1021_acscatal.1c00908 | COC(=O)c1ccc(C(CC)c2ccc3c(c2)OCO3)cc1 | 15 | 15 | [0.43357079 0.55703126 0.56170895 0.64531253] | [0.13973684 0.67968757 0.85499062 0.73437507] | 13C NMR | 100 MHz | CDCl3 | 12.7 (CH3), 28.5 (CH2), 52.1 (CH3), 52.9 (CH), 101.0 (CH2), 108.2 (CH), 108.3 (CH), 120.9 (CH), 127.9 (CH), 128.1 (C), 129.9 (CH), 138.3 (C), 146.0 (C), 147.9 (C), 150.7 (C), 167.1 (C) | null | [(12.7, None, None), (28.5, None, None), (52.1, None, None), (52.9, None, None), (101.0, None, None), (108.2, None, None), (108.3, None, None), (120.9, None, None), (127.9, None, None), (128.1, None, None), (129.9, None, None), (138.3, None, None), (146.0, None, None), (147.9, None, None), (150.7, None, None), (167.1, ... | 18 | 16 | 16 |
10.1021_acscatal.1c00908 | CCC(c1ccc2ccccc2c1)c1ccc2c(c1)OCO2 | 16 | 16 | [0.43357079 0.16005861 0.56115661 0.25078126] | [0.13973684 0.28437501 0.8555429 0.36093752] | 1H NMR | 400 MHz | CDCl3 | 0.94 (t, J = 7.4 Hz, 3H), 2.04-2.21 (m, 2H), 3.88 (t, J = 7.8 Hz, 1H), 5.90 (d, J = 1.2 Hz, 2H), 6.70-6.79 (m, 3H), 7.32 (dd, J = 8.8, 1.6 Hz, 1H), 7.40-7.47 (m, 2H), 7.69 (s, 1H), 7.73-7.81 (m, 3H) | null | [('t', ['7.4Hz'], '3H', 0.94, 0.94), ('m', [], '2H', 2.21, 2.04), ('t', ['7.8Hz'], '1H', 3.88, 3.88), ('d', ['1.2Hz'], '2H', 5.9, 5.9), ('m', [], '3H', 6.79, 6.7), ('dd', ['8.8Hz', '1.6Hz'], '1H', 7.32, 7.32), ('m', [], '2H', 7.47, 7.4), ('s', [], '1H', 7.69, 7.69), ('m', [], '3H', 7.81, 7.73)] | 18 | 14 | 18 |
10.1021_acscatal.1c00908 | CCC(c1ccc2ccccc2c1)c1ccc2c(c1)OCO2 | 16 | 16 | [0.43357079 0.16005861 0.56115661 0.25078126] | [0.13973684 0.28437501 0.8555429 0.36093752] | 13C NMR | 100 MHz | CDCl3 | 12.9 (CH3), 28.6 (CH2), 53.0 (CH), 100.9 (CH2), 108.2 (CH), 108.5 (CH), 121.1 (CH), 125.5 (CH), 125.8 (CH), 126.1 (CH), 126.8 (CH), 127.7 (CH), 127.8 (CH), 128.2 (CH), 132.3 (C), 133.7 (C), 139.2 (C), 142.8 (C), 145.9 (C), 147.8 (C) | null | [(12.9, None, None), (28.6, None, None), (53.0, None, None), (100.9, None, None), (108.2, None, None), (108.5, None, None), (121.1, None, None), (125.5, None, None), (125.8, None, None), (126.1, None, None), (126.8, None, None), (127.7, None, None), (127.8, None, None), (128.2, None, None), (132.3, None, None), (133.7,... | 20 | 20 | 20 |
10.1021_acscatal.1c00908 | CCC(c1ccc(OC)cc1)c1ccc2c(c1)OCO2 | 16 | 16 | [0.43412313 0.55781254 0.56115661 0.64531253] | [0.13973684 0.67968757 0.85499062 0.73437507] | 1H NMR | 400 MHz | CDCl3 | 0.88 (t, J = 7.4 Hz, 3H), 1.93-2.03 (m, 2H), 3.66 (t, J = 7.8 Hz, 1H), 3.77 (s, 3H), 5.89 (dd, J = 2.8, 1.2 Hz, 2H), 6.66-6.74 (m, 3H), 6.82 (dt, J = 9.3, 2.8 Hz, 2H), 7.13 (dt, J = 9.3, 2.7 Hz, 2H) | null | [('t', ['7.4Hz'], '3H', 0.88, 0.88), ('m', [], '2H', 2.03, 1.93), ('t', ['7.8Hz'], '1H', 3.66, 3.66), ('s', [], '3H', 3.77, 3.77), ('dd', ['2.8Hz', '1.2Hz'], '2H', 5.89, 5.89), ('m', [], '3H', 6.74, 6.66), ('dt', ['9.3Hz', '2.8Hz'], '2H', 6.82, 6.82), ('dt', ['9.3Hz', '2.7Hz'], '2H', 7.13, 7.13)] | 18 | 10 | 18 |
10.1021_acs.orglett.2c01283 | CNc1cc(Br)cc(I)c1 | 32 | 32 | [0.15105939 0.36640626 0.22727947 0.41835939] | [0.14802163 0.42343752 0.84946742 0.49218754] | 1H NMR | 400 MHz | CDCl3 | 7.13 (s, 1H), 6.83 (s, 1H), 6.66 (s, 1H), 3.79 (s, 1H), 2.78 (s, 3H) | null | [('s', [], '1H', 7.13, 7.13), ('s', [], '1H', 6.83, 6.83), ('s', [], '1H', 6.66, 6.66), ('s', [], '1H', 3.79, 3.79), ('s', [], '3H', 2.78, 2.78)] | 7 | 5 | 7 |
10.1021_acs.orglett.2c01283 | CNc1cc(Br)cc(I)c1 | 32 | 32 | [0.15105939 0.36640626 0.22727947 0.41835939] | [0.14802163 0.42343752 0.84946742 0.49218754] | 13C NMR | 101 MHz | CDCl3 | 151.3, 127.9, 123.6, 119.9, 114.5, 95.1, 30.4 | null | [(151.3, None, None), (127.9, None, None), (123.6, None, None), (119.9, None, None), (114.5, None, None), (95.1, None, None), (30.4, None, None)] | 7 | 7 | 7 |
10.1021_ol501308p | C1(C(=O)OCC)(C(=O)OCC)NCCc2c1[nH]c1ccccc21 | 1 | 1 | [0.62077212 0.33710938 0.74917283 0.38945316] | [0.1784467 0.41484378 0.82146145 0.68281255] | 1H NMR | 400 MHz | CDCl3 | 1.33 (t, J = 7.2 Hz, 6H), 2.83 (t, J = 5.6 Hz, 2H), 2.95 (br s, 1H), 3.28 (t, J = 5.6Hz, 2H), 4.32 (qd, J = 7.2, 2.0 Hz, 4H), 7.13 (t, J = 7.6 Hz, 1H), 7.23 (t, J = 7.6 Hz, 1H), 7.40 (d, J = 8.4 Hz, 1H), 7.56 (d, J = 7.6 Hz, 1H), 8.57 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.33, 1.33), ('t', ['5.6Hz'], '2H', 2.83, 2.83), ('brs', [], '1H', 2.95, 2.95), ('t', ['5.6Hz'], '2H', 3.28, 3.28), ('qd', ['7.2Hz', '2.0Hz'], '4H', 4.32, 4.32), ('t', ['7.6Hz'], '1H', 7.13, 7.13), ('t', ['7.6Hz'], '1H', 7.23, 7.23), ('d', ['8.4Hz'], '1H', 7.4, 7.4), ('d', ['7.6Hz'], '1H', 7.56,... | 20 | 10 | 20 |
10.1021_ol501308p | C1(C(=O)OCC)(C(=O)OCC)NCCc2c1[nH]c1ccccc21 | 1 | 1 | [0.62077212 0.33710938 0.74917283 0.38945316] | [0.1784467 0.41484378 0.82146145 0.68281255] | 13C NMR | 100 MHz | CDCl3 | 14.0, 21.6, 41.0, 62.6, 67.1, 111.1, 112.1, 118.6, 119.3, 122.5, 126.2, 126.3, 136.1, 168.9 | null | [(14.0, None, None), (21.6, None, None), (41.0, None, None), (62.6, None, None), (67.1, None, None), (111.1, None, None), (112.1, None, None), (118.6, None, None), (119.3, None, None), (122.5, None, None), (126.2, None, None), (126.3, None, None), (136.1, None, None), (168.9, None, None)] | 17 | 14 | 14 |
10.1021_ol501308p | C/C=C(\I)CN1CCc2c([nH]c3ccccc23)C1(C(=O)OCC)C(=O)OCC | 1 | 1 | [0.55000001 0.70312508 0.70165447 0.75859378] | [0.17895221 0.78398441 0.81893387 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 1.31 (t, J = 7.2 Hz, 6H), 1.87 (d, J = 6.4 Hz, 3H), 2.88 (t, J = 5.6 Hz, 2H), 3.14 (t, J = 5.6 Hz, 2H), 3.84 (s, 2H), 4.22-4.37 (m, 4H), 6.21 (q, J = 6.4 Hz, 1H), 7.11-7.17 (m, 1H), 7.20-7.26 (m, 1H), 7.36 (d, J = 8.0 Hz, 1H), 7.56 (d, J = 7.6 Hz, 1H), 8.32 (s, 1H) | null | [('t', ['7.2Hz'], '6H', 1.31, 1.31), ('d', ['6.4Hz'], '3H', 1.87, 1.87), ('t', ['5.6Hz'], '2H', 2.88, 2.88), ('t', ['5.6Hz'], '2H', 3.14, 3.14), ('s', [], '2H', 3.84, 3.84), ('m', [], '4H', 4.37, 4.22), ('q', ['6.4Hz'], '1H', 6.21, 6.21), ('m', [], '1H', 7.17, 7.11), ('m', [], '1H', 7.26, 7.2), ('d', ['8.0Hz'], '1H', 7... | 25 | 12 | 25 |
10.1021_ol501308p | C/C=C(\I)CN1CCc2c([nH]c3ccccc23)C1(C(=O)OCC)C(=O)OCC | 1 | 1 | [0.55000001 0.70312508 0.70165447 0.75859378] | [0.17895221 0.78398441 0.81893387 0.90312503] | 13C NMR | 100 MHz | CDCl3 | 14.2, 21.5, 21.6, 45.4, 62.2, 63.9, 71.8, 109.2, 111.1, 112.0, 118.6, 119.4, 122.5, 126.2, 127.6, 130.0, 136.4, 168.7 | null | [(14.2, None, None), (21.5, None, None), (21.6, None, None), (45.4, None, None), (62.2, None, None), (63.9, None, None), (71.8, None, None), (109.2, None, None), (111.1, None, None), (112.0, None, None), (118.6, None, None), (119.4, None, None), (122.5, None, None), (126.2, None, None), (127.6, None, None), (130.0, Non... | 21 | 18 | 18 |
10.1021_ol501308p | C/C=C(\I)CN1CCc2c([nH]c3ccccc23)C1(CO)CO | 2 | 2 | [0.54292282 0.21464845 0.69457724 0.27363282] | [0.17743567 0.29238283 0.81943941 0.51875005] | 1H NMR | 400 MHz | CD3OD | 1.80 (d, J = 6.4 Hz, 3H), 2.68 (t, J = 5.2 Hz, 2H), 2.98 (t, J = 5.2 Hz, 2H), 3.58 (s, 2H), 3.88 (q, J = 11.4 Hz, 4H), 6.01 (q, J = 6.0 Hz, 1H), 6.92 (t, J = 7.4 Hz, 1H), 7.00 (t, J = 7.4 Hz, 1H), 7.27 (d, J = 8.0 Hz, 1H), 7.35 (d, J = 8.0 Hz, 1H) | null | [('d', ['6.4Hz'], '3H', 1.8, 1.8), ('t', ['5.2Hz'], '2H', 2.68, 2.68), ('t', ['5.2Hz'], '2H', 2.98, 2.98), ('s', [], '2H', 3.58, 3.58), ('q', ['11.4Hz'], '4H', 3.88, 3.88), ('q', ['6.0Hz'], '1H', 6.01, 6.01), ('t', ['7.4Hz'], '1H', 6.92, 6.92), ('t', ['7.4Hz'], '1H', 7.0, 7.0), ('d', ['8.0Hz'], '1H', 7.27, 7.27), ('d',... | 21 | 12 | 18 |
10.1021_ol501308p | C/C=C(\I)CN1CCc2c([nH]c3ccccc23)C1(CO)CO | 2 | 2 | [0.54292282 0.21464845 0.69457724 0.27363282] | [0.17743567 0.29238283 0.81943941 0.51875005] | 13C NMR | 100 MHz | CD3OD | 22.2, 22.6, 45.1, 61.3, 64.0, 64.4, 112.1, 112.3, 113.4, 118.7, 119.6, 122.3, 128.1, 133.5, 135.6, 138.3 | null | [(22.2, None, None), (22.6, None, None), (45.1, None, None), (61.3, None, None), (64.0, None, None), (64.4, None, None), (112.1, None, None), (112.3, None, None), (113.4, None, None), (118.7, None, None), (119.6, None, None), (122.3, None, None), (128.1, None, None), (133.5, None, None), (135.6, None, None), (138.3, No... | 17 | 16 | 16 |
10.1021_ol501308p | O(CC1(CO)c2[nH]c3ccccc3c2CCN1C/C(I)=C/C)[Si](C)(C)C(C)(C)C | 2 | 2 | [0.54494486 0.54062502 0.69659932 0.60000002] | [0.1784467 0.61875002 0.81842834 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 0.11 (s, 3H), 0.15 (s, 3H), 1.00 (s, 9H), 1.89 (d, J = 6.0 Hz, 3H), 2.79 (t, J = 5.2 Hz, 2H), 2.88-2.97 (m, 1H), 3.03-3.16 (m, 2H), 3.28 (d, J = 14.0 Hz, 1H), 3.68 (d, J = 13.6 Hz, 1H), 3.88 (d, J = 9.6 Hz, 1H), 3.96-4.03 (m, 3H), 5.99 (q, J = 6.4 Hz, 1H), 7.11 (t, J = 7.6 Hz, 1H), 7.18 (t, J = 7.6 Hz, 1H), 7.32 (d, J ... | null | [('s', [], '3H', 0.11, 0.11), ('s', [], '3H', 0.15, 0.15), ('s', [], '9H', 1.0, 1.0), ('d', ['6.0Hz'], '3H', 1.89, 1.89), ('t', ['5.2Hz'], '2H', 2.79, 2.79), ('m', [], '1H', 2.97, 2.88), ('m', [], '2H', 3.16, 3.03), ('d', ['14.0Hz'], '1H', 3.28, 3.28), ('d', ['13.6Hz'], '1H', 3.68, 3.68), ('d', ['9.6Hz'], '1H', 3.88, 3... | 35 | 15 | 35 |
10.1021_ol501308p | O(CC1(CO)c2[nH]c3ccccc3c2CCN1C/C(I)=C/C)[Si](C)(C)C(C)(C)C | 2 | 2 | [0.54494486 0.54062502 0.69659932 0.60000002] | [0.1784467 0.61875002 0.81842834 0.88828131] | 13C NMR | 100 MHz | CDCl3 | -5.7, 18.1, 20.1, 21.7, 25.9, 43.0, 59.3, 61.9, 62.6, 64.1, 110.2, 110.9, 111.8, 118.1, 119.1, 121.7, 126.5, 132.0, 134.9, 135.9 | null | [(-5.7, None, None), (18.1, None, None), (20.1, None, None), (21.7, None, None), (25.9, None, None), (43.0, None, None), (59.3, None, None), (61.9, None, None), (62.6, None, None), (64.1, None, None), (110.2, None, None), (110.9, None, None), (111.8, None, None), (118.1, None, None), (119.1, None, None), (121.7, None, ... | 23 | 20 | 20 |
10.1002_ejoc.202401258 | O=C(NC(CO)c1ccccc1)C1(c2ccc(Cl)cc2)CC1 | 2 | 2 | [0.38630057 0.16679688 0.61067544 0.23320313] | [0.08455506 0.26796875 0.9140789 0.37226562] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.43 (m, 7H), 7.05-7.15 (m, 2H), 5.95 (d, J = 7.2 Hz, 1H), 5.01 (ddd, J = 7.2, 5.6 and 4.1 Hz, 1H), 3.74 (d, J = 5.6 Hz, 2H), 2.39 (s, 1H), 1.56-1.69 (m, 2H), 0.98-1.13 (m, 2H) | null | [('m', [], '7H', 7.43, 7.23), ('m', [], '2H', 7.15, 7.05), ('d', ['7.2Hz'], '1H', 5.95, 5.95), ('ddd', ['7.2Hz', '5.6Hz', '4.1Hz'], '1H', 5.01, 5.01), ('d', ['5.6Hz'], '2H', 3.74, 3.74), ('s', [], '1H', 2.39, 2.39), ('m', [], '2H', 1.69, 1.56), ('m', [], '2H', 1.13, 0.98)] | 18 | 10 | 18 |
10.1002_ejoc.202401258 | O=C(NC(CO)c1ccccc1)C1(c2ccc(Cl)cc2)CC1 | 2 | 2 | [0.38630057 0.16679688 0.61067544 0.23320313] | [0.08455506 0.26796875 0.9140789 0.37226562] | 13C NMR | 101 MHz | CDCl3 | 174.1, 139.0, 138.2, 134.2, 132.4, 129.5, 129.0, 128.0, 126.4, 67.0, 56.5 30.1, 16.1 | null | [(174.1, None, None), (56.5, None, None), (139.0, None, None), (138.2, None, None), (134.2, None, None), (132.4, None, None), (129.5, None, None), (129.0, None, None), (128.0, None, None), (126.4, None, None), (67.0, None, None), (30.1, None, None), (16.1, None, None)] | 18 | 13 | 13 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)NCCCNC(=O)c1scnc1C | 2 | 2 | [0.3923797 0.58710938 0.60735956 0.63867188] | [0.08566036 0.6734375 0.91463155 0.7765625 ] | 1H NMR | 400 MHz | CDCl3 | 8.69 (s, 1H), 7.07 (s, 1H), 4.83 (s, 1H), 3.46 (q, J = 6.2 Hz, 2H), 3.24 (q, J = 6.3 Hz, 2H), 2.76 (s, 3H), 1.70 (d, J = 5.9 Hz, 2H), 1.44 (s, 9H) | null | [('s', [], '1H', 8.69, 8.69), ('s', [], '1H', 7.07, 7.07), ('s', [], '1H', 4.83, 4.83), ('q', ['6.2Hz'], '2H', 3.46, 3.46), ('q', ['6.3Hz'], '2H', 3.24, 3.24), ('s', [], '3H', 2.76, 2.76), ('d', ['5.9Hz'], '2H', 1.7, 1.7), ('s', [], '9H', 1.44, 1.44)] | 21 | 8 | 21 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)NCCCNC(=O)c1scnc1C | 2 | 2 | [0.3923797 0.58710938 0.60735956 0.63867188] | [0.08566036 0.6734375 0.91463155 0.7765625 ] | 13C NMR | 101 MHz | CDCl3 | 162.0, 157.3, 155.1, 152.7, 127.3, 79.9, 37.1, 36.3, 30.4, 28.5, 17.3 | null | [(162.0, None, None), (157.3, None, None), (155.1, None, None), (152.7, None, None), (127.3, None, None), (79.9, None, None), (37.1, None, None), (36.3, None, None), (30.4, None, None), (28.5, None, None), (17.3, None, None)] | 13 | 11 | 11 |
10.1002_ejoc.202401258 | CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CC1 | 3 | 3 | [0.39735352 0.09941406 0.60183308 0.15839844] | [0.08510771 0.19296875 0.91518419 0.29726562] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.25 (m, 2H), 6.78-6.86 (m, 2H), 6.66 (s, 1H), 2.76 (tq, J = 7.4 and 3.8 Hz, 1H), 1.47 (s, 6H), 0.73-0.86 (m, 2H), 0.45-0.53 (m, 2H) | null | [('m', [], '2H', 7.25, 7.2), ('m', [], '2H', 6.86, 6.78), ('s', [], '1H', 6.66, 6.66), ('tq', ['7.4Hz', '3.8Hz'], '1H', 2.76, 2.76), ('s', [], '6H', 1.47, 1.47), ('m', [], '2H', 0.86, 0.73), ('m', [], '2H', 0.53, 0.45)] | 16 | 6 | 16 |
10.1002_ejoc.202401258 | CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CC1 | 3 | 3 | [0.39735352 0.09941406 0.60183308 0.15839844] | [0.08510771 0.19296875 0.91518419 0.29726562] | 13C NMR | 101 MHz | CDCl3 | 175.9, 152.9, 129.4, 128.6, 122.6, 82.0, 25.0, 22.6, 6.6 | null | [(175.9, None, None), (152.9, None, None), (129.4, None, None), (128.6, None, None), (122.6, None, None), (82.0, None, None), (25.0, None, None), (22.6, None, None), (6.6, None, None)] | 13 | 9 | 9 |
10.1002_ejoc.202401258 | CCOC(CCNC(=O)c1cc(Cl)ccc1N)OCC | 3 | 3 | [0.37193174 0.46640625 0.62670222 0.55546875] | [0.08510771 0.58984375 0.91518419 0.69296875] | 1H NMR | 400 MHz | CDCl3 | 7.26 (d, J = 2.4 Hz, 1H), 7.10 (dt, J = 8.7 and 1.7 Hz, 1H), 7.05 (s, 1H), 6.58 (d, J = 8.7 Hz, 1H), 5.58 (br s, 2H), 4.63 (t, J = 4.8 Hz, 1H), 3.71 (dq, J = 9.1 and 7.1 Hz, 2H), 3.48-3.58 (m, 4H), 1.86-1.95 (m, 2H), 1.24 (t, J = 7.0 Hz, 6H) | null | [('d', ['2.4Hz'], '1H', 7.26, 7.26), ('dt', ['8.7Hz', '1.7Hz'], '1H', 7.1, 7.1), ('s', [], '1H', 7.05, 7.05), ('d', ['8.7Hz'], '1H', 6.58, 6.58), ('brs', [], '2H', 5.58, 5.58), ('t', ['4.8Hz'], '1H', 4.63, 4.63), ('dq', ['9.1Hz', '7.1Hz'], '2H', 3.71, 3.71), ('m', [], '4H', 3.58, 3.48), ('m', [], '2H', 1.95, 1.86), ('t... | 21 | 10 | 21 |
10.1002_ejoc.202401258 | CCOC(CCNC(=O)c1cc(Cl)ccc1N)OCC | 3 | 3 | [0.37193174 0.46640625 0.62670222 0.55546875] | [0.08510771 0.58984375 0.91518419 0.69296875] | 13C NMR | 101 MHz | CDCl3 | 167.9, 147.4, 132.0, 126.8, 120.9, 118.6, 117.1, 103.2, 62.5, 35.7, 32.6, 15.5 | null | [(167.9, None, None), (147.4, None, None), (132.0, None, None), (126.8, None, None), (120.9, None, None), (118.6, None, None), (117.1, None, None), (103.2, None, None), (62.5, None, None), (35.7, None, None), (32.6, None, None), (15.5, None, None)] | 14 | 12 | 12 |
10.1002_ejoc.202401258 | CNC(=O)C(C)(C)Oc1ccc(Cl)cc1 | 4 | 4 | [0.40232735 0.0996582 0.59685926 0.15859375] | [0.08455506 0.19296875 0.9140789 0.29765625] | 1H NMR | 400 MHz | CDCl3 | 7.24 (d, J = 8.9 Hz, 2H), 6.80-6.88 (m, 2H), 6.68 (br s, 1H), 2.87 (d, J = 4.9 Hz, 3H), 1.49 (s, 6H) | null | [('d', ['8.9Hz'], '2H', 7.24, 7.24), ('m', [], '2H', 6.88, 6.8), ('brs', [], '1H', 6.68, 6.68), ('d', ['4.9Hz'], '3H', 2.87, 2.87), ('s', [], '6H', 1.49, 1.49)] | 14 | 5 | 14 |
10.1002_ejoc.202401258 | CNC(=O)C(C)(C)Oc1ccc(Cl)cc1 | 4 | 4 | [0.40232735 0.0996582 0.59685926 0.15859375] | [0.08455506 0.19296875 0.9140789 0.29765625] | 13C NMR | 101 MHz | CDCl3 | 175.2, 152.9, 129.4, 128.7, 122.8, 82.1, 26.3, 25.1 | null | [(175.2, None, None), (152.9, None, None), (129.4, None, None), (128.7, None, None), (122.8, None, None), (82.1, None, None), (26.3, None, None), (25.1, None, None)] | 11 | 8 | 8 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)NNC(=O)/C=C/c1ccccc1F | 4 | 4 | [0.4017747 0.46679688 0.5974119 0.52617187] | [0.08510771 0.56171875 0.91463155 0.6640625 ] | 1H NMR | 400 MHz | CDCl3 | 8.61 (br s, 1H), 7.77 (d, J = 15.8 Hz, 1H), 7.43 (td, J = 7.6 and 1.7 Hz, 1H), 7.23-7.34 (m, 1H), 6.97-7.12 (m, 3H), 6.61 (d, J = 15.8 Hz, 1H), 1.48 (s, 9H) | null | [('brs', [], '1H', 8.61, 8.61), ('d', ['15.8Hz'], '1H', 7.77, 7.77), ('td', ['7.6Hz', '1.7Hz'], '1H', 7.43, 7.43), ('m', [], '1H', 7.34, 7.23), ('m', [], '3H', 7.12, 6.97), ('d', ['15.8Hz'], '1H', 6.61, 6.61), ('s', [], '9H', 1.48, 1.48)] | 17 | 9 | 17 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)NNC(=O)/C=C/c1ccccc1F | 4 | 4 | [0.4017747 0.46679688 0.5974119 0.52617187] | [0.08510771 0.56171875 0.91463155 0.6640625 ] | 13C NMR | 101 MHz | CDCl3 | 165.4, 161.5 (d, J = 253.9 Hz), 156.1, 135.7, 131.4 (d, J = 8.8 Hz), 129.5, 124.5 (d, J = 3.6 Hz), 122.7 (d, J = 11.6 Hz), 120.1 (d, J = 7.1 Hz), 116.2 (d, J = 21.9 Hz), 82.2, 28.3 | null | [(165.4, None, None), (161.5, 'd', 253.9), (156.1, None, None), (135.7, None, None), (131.4, 'd', 8.8), (129.5, None, None), (124.5, 'd', 3.6), (122.7, 'd', 11.6), (120.1, 'd', 7.1), (116.2, 'd', 21.9), (82.2, None, None), (28.3, None, None)] | 14 | 12 | 12 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)NNC(=O)/C=C/c1ccccc1F | 4 | 4 | [0.4017747 0.46679688 0.5974119 0.52617187] | [0.08510771 0.56171875 0.91463155 0.6640625 ] | 19F NMR | 377 MHz | CDCl3 | -114.1 | null | [(-114.1, None, None)] | 1 | 1 | 1 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCC(F)(F)CC1 | 5 | 5 | [0.38132675 0.09941406 0.61675457 0.20058594] | [0.08510771 0.2359375 0.91518419 0.33945313] | 1H NMR | 400 MHz | CDCl3 | 6.92-7.01 (m, 2H), 6.68-6.76 (m, 2H), 6.53 (s, 1H), 6.03 (d, J = 7.9 Hz, 1H), 4.72 (dt, J = 7.9 and 5.9 Hz, 1H), 3.06 (dd, J = 14.1 and 6.0 Hz, 1H), 2.96 (dd, J = 14.1 and 5.9 Hz, 1H), 2.06-2.22 (m, 3H), 1.60-1.93 (m, 6H), 1.45 (s, 9H) | null | [('m', [], '2H', 7.01, 6.92), ('m', [], '2H', 6.76, 6.68), ('s', [], '1H', 6.53, 6.53), ('d', ['7.9Hz'], '1H', 6.03, 6.03), ('dt', ['7.9Hz', '5.9Hz'], '1H', 4.72, 4.72), ('dd', ['14.1Hz', '6.0Hz'], '1H', 3.06, 3.06), ('dd', ['14.1Hz', '5.9Hz'], '1H', 2.96, 2.96), ('m', [], '3H', 2.22, 2.06), ('m', [], '6H', 1.93, 1.6),... | 27 | 10 | 27 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCC(F)(F)CC1 | 5 | 5 | [0.38132675 0.09941406 0.61675457 0.20058594] | [0.08510771 0.2359375 0.91518419 0.33945313] | 19F NMR | 377 MHz | CDCl3 | -92.9,-100.9 | null | [(-92.9, None, None), (-100.9, None, None)] | 2 | 1 | 2 |
10.1002_ejoc.202401258 | C#CCNC(=O)c1cnn(C)c1 | 5 | 5 | [0.42167001 0.57890625 0.57696395 0.65234375] | [0.08566036 0.68671875 0.91573684 0.79140625] | 1H NMR | 400 MHz | CD3OD | 8.04 (s, 1H), 7.87 (d, J = 0.8 Hz, 1H), 4.09 (d, J = 2.5 Hz, 2H), 3.91 (s, 3H), 2.60 (t, J = 2.5 Hz, 1H) | null | [('s', [], '1H', 8.04, 8.04), ('d', ['0.8Hz'], '1H', 7.87, 7.87), ('d', ['2.5Hz'], '2H', 4.09, 4.09), ('s', [], '3H', 3.91, 3.91), ('t', ['2.5Hz'], '1H', 2.6, 2.6)] | 9 | 6 | 8 |
10.1002_ejoc.202401258 | C#CCNC(=O)c1cnn(C)c1 | 5 | 5 | [0.42167001 0.57890625 0.57696395 0.65234375] | [0.08566036 0.68671875 0.91573684 0.79140625] | 13C NMR | 101 MHz | CD3OD | 164.6, 139.9, 133.5, 119.1, 80.8, 72.0, 39.3, 29.3 | null | [(164.6, None, None), (139.9, None, None), (133.5, None, None), (119.1, None, None), (80.8, None, None), (72.0, None, None), (39.3, None, None), (29.3, None, None)] | 8 | 8 | 8 |
10.1002_ejoc.202401258 | O(c1ccc(CC(=O)NCCc2ccc(Cl)cc2)cc1)C | 7 | 7 | [0.35203643 0.21445312 0.64604488 0.26757812] | [0.08566036 0.30117187 0.91739478 0.40507813] | 1H NMR | 400 MHz | CDCl3 | 7.15-7.23 (m, 2H), 7.02-7.10 (m, 2H), 6.91-6.99 (m, 2H), 6.81-6.89 (m, 2H), 5.30 (br s, 1H), 3.82 (s, 3H), 3.45 (d, J = 6.8 Hz, 2H), 3.37-3.47 (m, 2H), 2.69 (t, J = 6.8 Hz, 2H) | null | [('m', [], '2H', 7.23, 7.15), ('m', [], '2H', 7.1, 7.02), ('m', [], '2H', 6.99, 6.91), ('m', [], '2H', 6.89, 6.81), ('brs', [], '1H', 5.3, 5.3), ('s', [], '3H', 3.82, 3.82), ('d', ['6.8Hz'], '2H', 3.45, 3.45), ('m', [], '2H', 3.47, 3.37), ('t', ['6.8Hz'], '2H', 2.69, 2.69)] | 18 | 9 | 18 |
10.1002_ejoc.202401258 | O(c1ccc(CC(=O)NCCc2ccc(Cl)cc2)cc1)C | 7 | 7 | [0.35203643 0.21445312 0.64604488 0.26757812] | [0.08566036 0.30117187 0.91739478 0.40507813] | 13C NMR | 101 MHz | CDCl3 | 171.5, 159.1, 137.3, 132.4, 130.7, 130.2, 128.8, 126.8, 114.6, 55.5, 43.1, 40.5, 35.0 | null | [(171.5, None, None), (159.1, None, None), (137.3, None, None), (132.4, None, None), (130.7, None, None), (130.2, None, None), (128.8, None, None), (126.8, None, None), (114.6, None, None), (55.5, None, None), (43.1, None, None), (40.5, None, None), (35.0, None, None)] | 17 | 13 | 13 |
10.1002_ejoc.202401258 | O=C(NCCC1=CCCCC1)[C@@H](O)Cc1ccccc1 | 7 | 7 | [0.38132675 0.596875 0.61675457 0.6578125 ] | [0.08400241 0.69140625 0.9140789 0.796875 ] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.36 (m, 5H), 6.54 (t, J = 5.7 Hz, 1H), 5.38 (tt, J = 3.6 and 1.6 Hz, 1H), 4.24 (dd, J = 8.4 and 4.0 Hz, 1H), 3.19-3.38 (m, 2H), 3.10-3.23 (m, 2H), 2.85 (dd, J = 13.9 and 8.2 Hz, 1H), 2.02-2.14 (m, 2H), 1.84-2.02 (m, 4H), 1.57 (ddt, J = 29.4, 11.0 and 5.9 Hz, 4H) | null | [('m', [], '5H', 7.36, 7.2), ('t', ['5.7Hz'], '1H', 6.54, 6.54), ('tt', ['3.6Hz', '1.6Hz'], '1H', 5.38, 5.38), ('dd', ['8.4Hz', '4.0Hz'], '1H', 4.24, 4.24), ('m', [], '2H', 3.38, 3.19), ('m', [], '2H', 3.23, 3.1), ('dd', ['13.9Hz', '8.2Hz'], '1H', 2.85, 2.85), ('m', [], '2H', 2.14, 2.02), ('m', [], '4H', 2.02, 1.84), (... | 23 | 14 | 23 |
10.1002_ejoc.202401258 | O=C(NCCC1=CCCCC1)[C@@H](O)Cc1ccccc1 | 7 | 7 | [0.38132675 0.596875 0.61675457 0.6578125 ] | [0.08400241 0.69140625 0.9140789 0.796875 ] | 13C NMR | 101 MHz | CDCl3 | 172.8, 137.2, 134.4, 129.6, 128.7, 126.9, 123.7, 72.9, 41.1, 37.5, 36.9, 28.0, 25.3, 22.9, 22.4 | null | [(172.8, None, None), (137.2, None, None), (134.4, None, None), (129.6, None, None), (128.7, None, None), (126.9, None, None), (123.7, None, None), (72.9, None, None), (41.1, None, None), (37.5, None, None), (36.9, None, None), (28.0, None, None), (25.3, None, None), (22.9, None, None), (22.4, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.202401258 | Cc1cc(C(=O)NCCCn2ccnc2)no1 | 8 | 8 | [0.37745822 0.19160156 0.62172839 0.24980469] | [0.08400241 0.28476563 0.9140789 0.38867188] | 1H NMR | 400 MHz | CDCl3 | 7.56 (t, J = 1.2 Hz, 1H), 6.98-7.11 (m, 2H), 6.96 (t, J = 1.3 Hz, 1H), 6.43 (q, J = 0.9 Hz, 1H), 4.04 (t, J = 7.0 Hz, 2H), 3.45 (q, J = 6.6 Hz, 2H), 2.47 (d, J = 0.9 Hz, 3H), 2.11 (p, J = 6.9 Hz, 2H) | null | [('t', ['1.2Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.11, 6.98), ('t', ['1.3Hz'], '1H', 6.96, 6.96), ('q', ['0.9Hz'], '1H', 6.43, 6.43), ('t', ['7.0Hz'], '2H', 4.04, 4.04), ('q', ['6.6Hz'], '2H', 3.45, 3.45), ('d', ['0.9Hz'], '3H', 2.47, 2.47), ('p', ['6.9Hz'], '2H', 2.11, 2.11)] | 14 | 9 | 14 |
10.1002_ejoc.202401258 | Cc1cc(C(=O)NCCCn2ccnc2)no1 | 8 | 8 | [0.37745822 0.19160156 0.62172839 0.24980469] | [0.08400241 0.28476563 0.9140789 0.38867188] | 13C NMR | 101 MHz | CDCl3 | 171.5, 159.7, 158.6, 137.3, 129.7, 119.0, 101.5, 44.6, 36.7, 31.3, 12.5 | null | [(171.5, None, None), (159.7, None, None), (158.6, None, None), (137.3, None, None), (129.7, None, None), (119.0, None, None), (101.5, None, None), (44.6, None, None), (36.7, None, None), (31.3, None, None), (12.5, None, None)] | 11 | 11 | 11 |
10.1002_ejoc.202401258 | N#CC1(C(=O)NCCc2ccncc2)CC1 | 8 | 8 | [0.39735352 0.58046875 0.60072779 0.63359375] | [0.08455506 0.66796875 0.91463155 0.77265625] | 1H NMR | 400 MHz | CDCl3 | 8.52-8.58 (m, 2H), 7.12-7.18 (m, 2H), 6.54 (br s, 1H), 3.53-3.63 (m, 2H), 2.86 (t, J = 7.3 Hz, 2H), 1.62-1.69 (m, 2H), 1.45-1.56 (m, 2H) | null | [('m', [], '2H', 8.58, 8.52), ('m', [], '2H', 7.18, 7.12), ('brs', [], '1H', 6.54, 6.54), ('m', [], '2H', 3.63, 3.53), ('t', ['7.3Hz'], '2H', 2.86, 2.86), ('m', [], '2H', 1.69, 1.62), ('m', [], '2H', 1.56, 1.45)] | 13 | 6 | 13 |
10.1002_ejoc.202401258 | N#CC1(C(=O)NCCc2ccncc2)CC1 | 8 | 8 | [0.39735352 0.58046875 0.60072779 0.63359375] | [0.08455506 0.66796875 0.91463155 0.77265625] | 13C NMR | 101 MHz | CDCl3 | 165.5, 150.1, 147.5, 124.2, 120.1, 40.8, 35.1, 17.8, 13.6 | null | [(165.5, None, None), (150.1, None, None), (147.5, None, None), (124.2, None, None), (120.1, None, None), (40.8, None, None), (35.1, None, None), (17.8, None, None), (13.6, None, None)] | 12 | 9 | 9 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccn2)CC1 | 9 | 9 | [0.3912744 0.09926758 0.60680691 0.15859375] | [0.08510771 0.19296875 0.91463155 0.29765625] | 1H NMR | 400 MHz | CDCl3 | 8.50-8.57 (m, 1H), 7.62-7.71 (m, 1H), 7.17-7.28 (m, 1H), 6.89 (br s, 1H), 4.55 (d, J = 4.7 Hz, 2H), 4.15 (br s, 2H), 2.64-2.94 (m, 2H), 2.36 (tt, J = 11.6 and 3.8 Hz, 1H), 1.87 (d, J = 13.1 Hz, 2H), 1.68 (qd, J = 12.3 and 4.4 Hz, 2H), 1.46 (s, 9H) | null | [('m', [], '1H', 8.57, 8.5), ('m', [], '1H', 7.71, 7.62), ('m', [], '1H', 7.28, 7.17), ('brs', [], '1H', 6.89, 6.89), ('d', ['4.7Hz'], '2H', 4.55, 4.55), ('brs', [], '2H', 4.15, 4.15), ('m', [], '2H', 2.94, 2.64), ('tt', ['11.6Hz', '3.8Hz'], '1H', 2.36, 2.36), ('d', ['13.1Hz'], '2H', 1.87, 1.87), ('qd', ['12.3Hz', '4.4... | 25 | 10 | 24 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccn2)CC1 | 9 | 9 | [0.3912744 0.09926758 0.60680691 0.15859375] | [0.08510771 0.19296875 0.91463155 0.29765625] | 13C NMR | 101 MHz | CDCl3 | 174.5, 156.2, 154.9, 149.1, 137.0, 122.6, 122.3, 79.7, 44.3, 43.5 (2C), 28.8, 28.6 | null | [(174.5, None, None), (156.2, None, None), (154.9, None, None), (149.1, None, None), (137.0, None, None), (122.6, None, None), (122.3, None, None), (79.7, None, None), (44.3, None, None), (43.5, None, None), (28.8, None, None), (28.6, None, None)] | 17 | 13 | 12 |
10.1002_ejoc.202401258 | c1ccc(CN2CCC(NC(c3cccc(C(OC)=O)c3)=O)CC2)cc1 | 9 | 9 | [0.3923797 0.51171875 0.60680691 0.60703125] | [0.08455506 0.64140625 0.91463155 0.74609375] | 1H NMR | 400 MHz | CDCl3 | 8.33 (t, J = 1.7 Hz, 1H), 8.15 (dt, J = 7.8 and 1.4 Hz, 1H), 8.02 (ddd, J = 7.8, 1.9 and 1.2 Hz, 1H), 7.52 (td, J = 7.8 and 0.5 Hz, 1H), 7.32 (d, J = 4.4 Hz, 4H), 7.21-7.32 (m, 1H), 6.07 (d, J = 7.9 Hz, 1H), 3.96-4.09 (m, 1H), 3.95 (s, 3H), 3.52 (s, 2H), 2.88 (dd, J = 11.5 and 3.9 Hz, 2H), 2.18 (td, J = 11.6 and 2.5 Hz... | null | [('t', ['1.7Hz'], '1H', 8.33, 8.33), ('dt', ['7.8Hz', '1.4Hz'], '1H', 8.15, 8.15), ('ddd', ['7.8Hz', '1.9Hz', '1.2Hz'], '1H', 8.02, 8.02), ('td', ['7.8Hz', '0.5Hz'], '1H', 7.52, 7.52), ('d', ['4.4Hz'], '4H', 7.32, 7.32), ('m', [], '1H', 7.32, 7.21), ('d', ['7.9Hz'], '1H', 6.07, 6.07), ('m', [], '1H', 4.09, 3.96), ('s',... | 24 | 13 | 24 |
10.1002_ejoc.202401258 | c1ccc(CN2CCC(NC(c3cccc(C(OC)=O)c3)=O)CC2)cc1 | 9 | 9 | [0.3923797 0.51171875 0.60680691 0.60703125] | [0.08455506 0.64140625 0.91463155 0.74609375] | 13C NMR | 101 MHz | CDCl3 | 166.5, 165.9, 138.5, 135.2, 132.5, 132.0, 130.5, 129.2, 129.1, 128.4, 127.5, 127.2, 63.2, 52.6, 52.5, 47.5, 32.5 | null | [(166.5, None, None), (165.9, None, None), (138.5, None, None), (135.2, None, None), (132.5, None, None), (132.0, None, None), (130.5, None, None), (129.2, None, None), (129.1, None, None), (128.4, None, None), (127.5, None, None), (127.2, None, None), (63.2, None, None), (52.6, None, None), (52.5, None, None), (47.5, ... | 21 | 17 | 17 |
10.1002_ejoc.202401258 | CC(C)NCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1 | 10 | 10 | [0.36198409 0.14472656 0.63664987 0.19628906] | [0.08510771 0.23085938 0.91518419 0.33476563] | 1H NMR | 400 MHz | CDCl3 | 7.19-7.25 (m, 2H), 7.05 (br s, 1H), 6.82-6.91 (m, 2H), 3.32-3.41 (m, 2H), 2.72 (td, J = 6.1 and 1.6 Hz, 3H), 1.51 (s, 6H), 0.98 (d, J = 6.2 Hz, 6H) | null | [('m', [], '2H', 7.25, 7.19), ('brs', [], '1H', 7.05, 7.05), ('m', [], '2H', 6.91, 6.82), ('m', [], '2H', 3.41, 3.32), ('td', ['6.1Hz', '1.6Hz'], '3H', 2.72, 2.72), ('s', [], '6H', 1.51, 1.51), ('d', ['6.2Hz'], '6H', 0.98, 0.98)] | 23 | 9 | 22 |
10.1002_ejoc.202401258 | CC(C)NCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1 | 10 | 10 | [0.36198409 0.14472656 0.63664987 0.19628906] | [0.08510771 0.23085938 0.91518419 0.33476563] | 13C NMR | 101 MHz | CDCl3 | 174.6, 153.3, 129.4, 128.3, 122.2, 81.9, 48.5, 46.1, 39.8, 25.3, 23.2 | null | [(174.6, None, None), (153.3, None, None), (129.4, None, None), (128.3, None, None), (122.2, None, None), (81.9, None, None), (48.5, None, None), (46.1, None, None), (39.8, None, None), (25.3, None, None), (23.2, None, None)] | 15 | 11 | 11 |
10.1002_ejoc.202401258 | Cc1ncsc1C(=O)NCCNC(C)C | 10 | 10 | [0.39735352 0.50507813 0.60183308 0.55664062] | [0.08510771 0.59140625 0.91518419 0.6953125 ] | 1H NMR | 400 MHz | CDCl3 | 8.7 (s, 1H), 6.75 (br s, 1H), 3.40-3.48 (m, 2H), 2.73-2.86 (m, 3H), 2.70 (s, 3H), 1.36 (br s, 1H), 1.04 (d, J = 6.2 Hz, 6H) | null | [('s', [], '1H', 8.7, 8.7), ('brs', [], '1H', 6.75, 6.75), ('m', [], '2H', 3.48, 3.4), ('m', [], '3H', 2.86, 2.73), ('s', [], '3H', 2.7, 2.7), ('brs', [], '1H', 1.36, 1.36), ('d', ['6.2Hz'], '6H', 1.04, 1.04)] | 17 | 8 | 17 |
10.1002_ejoc.202401258 | Cc1ncsc1C(=O)NCCNC(C)C | 10 | 10 | [0.39735352 0.50507813 0.60183308 0.55664062] | [0.08510771 0.59140625 0.91518419 0.6953125 ] | 13C NMR | 101 MHz | CDCl3 | 161.8, 154.8, 152.6, 127.3, 48.6, 45.6, 40.1, 23.2, 17.3 | null | [(161.8, None, None), (154.8, None, None), (152.6, None, None), (127.3, None, None), (48.6, None, None), (45.6, None, None), (40.1, None, None), (23.2, None, None), (17.3, None, None)] | 10 | 9 | 9 |
10.1002_ejoc.202401258 | CN(CCC(O)c1ccccc1)C(=O)c1ccc(Cl)nc1 | 11 | 11 | [0.37690557 0.09897461 0.62228104 0.15878906] | [0.08455506 0.19296875 0.9140789 0.29648438] | 1H NMR | 400 MHz | CDCl3 | 8.40 (d, J = 2.4 Hz, 1H), 7.55-7.74 (m, 1H), 7.12-7.50 (m, 6H), 4.45-4.81 (m, 1H), 4.06 (ddd, J = 14.2, 9.0 and 5.8 Hz, 1H), 3.81 (d, J = 4.1 Hz, 1H), 3.28-3.57 (m, 1H), 2.88-3.14 (m, 3H), 1.95-2.14 (m, 2H) | null | [('d', ['2.4Hz'], '1H', 8.4, 8.4), ('m', [], '1H', 7.74, 7.55), ('m', [], '6H', 7.5, 7.12), ('m', [], '1H', 4.81, 4.45), ('ddd', ['14.2Hz', '9.0Hz', '5.8Hz'], '1H', 4.06, 4.06), ('d', ['4.1Hz'], '1H', 3.81, 3.81), ('m', [], '1H', 3.57, 3.28), ('m', [], '3H', 3.14, 2.88), ('m', [], '2H', 2.14, 1.95)] | 17 | 11 | 17 |
10.1002_ejoc.202401258 | CN(CCC(O)c1ccccc1)C(=O)c1ccc(Cl)nc1 | 11 | 11 | [0.37690557 0.09897461 0.62228104 0.15878906] | [0.08455506 0.19296875 0.9140789 0.29648438] | 13C NMR | 101 MHz | CDCl3 | 168.8, 152.9, 148.2, 144.0, 138.0, 130.6, 128.6, 127.6, 125.7, 124.4, 70.8, 45.2, 37.7, 36.1 | null | [(168.8, None, None), (152.9, None, None), (148.2, None, None), (144.0, None, None), (138.0, None, None), (130.6, None, None), (128.6, None, None), (127.6, None, None), (125.7, None, None), (124.4, None, None), (70.8, None, None), (45.2, None, None), (37.7, None, None), (36.1, None, None)] | 16 | 14 | 14 |
10.1002_ejoc.202401258 | O=C(OCc1ccccc1)N1CCN(C(c2cnc(Cl)cc2)=O)CC1 | 11 | 11 | [0.39735352 0.5125 0.60238573 0.571875 ] | [0.08455506 0.60546875 0.91463155 0.70859375] | 1H NMR | 400 MHz | CDCl3 | 8.44 (dd, J = 2.5 and 0.8 Hz, 1H), 7.73 (dd, J = 8.2 and 2.4 Hz, 1H), 7.28-7.44 (m, 6H), 5.16 (s, 2H), 3.28-3.88 (m, 8H) | null | [('dd', ['2.5Hz', '0.8Hz'], '1H', 8.44, 8.44), ('dd', ['8.2Hz', '2.4Hz'], '1H', 7.73, 7.73), ('m', [], '6H', 7.44, 7.28), ('s', [], '2H', 5.16, 5.16), ('m', [], '8H', 3.88, 3.28)] | 18 | 9 | 18 |
10.1002_ejoc.202401258 | O=C(OCc1ccccc1)N1CCN(C(c2cnc(Cl)cc2)=O)CC1 | 11 | 11 | [0.39735352 0.5125 0.60238573 0.571875 ] | [0.08455506 0.60546875 0.91463155 0.70859375] | 13C NMR | 101 MHz | CDCl3 | 167.1, 155.2, 153.1, 148.2, 138.1, 136.3, 130.0, 128.7, 128.4, 128.2, 124.6, 67.8, 43.9, 42.3 | null | [(167.1, None, None), (155.2, None, None), (153.1, None, None), (148.2, None, None), (138.1, None, None), (136.3, None, None), (130.0, None, None), (128.7, None, None), (128.4, None, None), (128.2, None, None), (124.6, None, None), (67.8, None, None), (43.9, None, None), (42.3, None, None)] | 18 | 14 | 14 |
10.1002_ejoc.202401258 | O=C(c1ccc(Cl)nc1)N1CCC(O)CC1 | 12 | 12 | [0.4017747 0.09941406 0.59630661 0.15898438] | [0.08510771 0.19277344 0.91518419 0.29667969] | 1H NMR | 400 MHz | CDCl3 | 8.44 (dd, J = 2.4 and 0.8 Hz, 1H), 7.72 (dd, J = 8.2 and 2.4 Hz, 1H), 7.40 (dd, J = 8.2 and 0.8 Hz, 1H), 4.12 (br s, 1H), 4.02 (tt, J = 7.4 and 3.7 Hz, 1H), 3.65 (br s, 1H), 3.47 (br s, 1H), 3.25 (br s, 1H), 1.92 (d, J = 43.2 Hz, 2H), 1.43-1.76 (m, 3H) | null | [('dd', ['2.4Hz', '0.8Hz'], '1H', 8.44, 8.44), ('dd', ['8.2Hz', '2.4Hz'], '1H', 7.72, 7.72), ('dd', ['8.2Hz', '0.8Hz'], '1H', 7.4, 7.4), ('brs', [], '1H', 4.12, 4.12), ('tt', ['7.4Hz', '3.7Hz'], '1H', 4.02, 4.02), ('brs', [], '1H', 3.65, 3.65), ('brs', [], '1H', 3.47, 3.47), ('brs', [], '1H', 3.25, 3.25), ('d', ['43.2H... | 13 | 7 | 13 |
10.1002_ejoc.202401258 | O=C(c1ccc(Cl)nc1)N1CCC(O)CC1 | 12 | 12 | [0.4017747 0.09941406 0.59630661 0.15898438] | [0.08510771 0.19277344 0.91518419 0.29667969] | 13C NMR | 101 MHz | CDCl3 | 166.8, 152.7, 148.0, 137.9, 130.8, 124.5, 66.7, 42.4, 34.6 | null | [(166.8, None, None), (152.7, None, None), (148.0, None, None), (137.9, None, None), (130.8, None, None), (124.5, None, None), (66.7, None, None), (42.4, None, None), (34.6, None, None)] | 11 | 9 | 9 |
10.1002_ejoc.202401258 | N#CC1(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)CC1 | 12 | 12 | [0.37690557 0.4671875 0.62228104 0.546875 ] | [0.08510771 0.58203125 0.91518419 0.6859375 ] | 1H NMR | 400 MHz | CDCl3 | 7.63 (dd, J = 8.7 and 5.0 Hz, 1H), 7.26 (dd, J = 8.4 and 2.1 Hz, 1H), 7.08 (td, J = 8.8 and 2.2 Hz, 1H), 4.48 (dt, J = 13.5 and 3.9 Hz, 2H), 3.34-3.69 (m, 2H), 3.09 (br s, 1H), 1.86-2.36 (m, 4H), 1.38-1.78 (m, 4H) | null | [('dd', ['8.7Hz', '5.0Hz'], '1H', 7.63, 7.63), ('dd', ['8.4Hz', '2.1Hz'], '1H', 7.26, 7.26), ('td', ['8.8Hz', '2.2Hz'], '1H', 7.08, 7.08), ('dt', ['13.5Hz', '3.9Hz'], '2H', 4.48, 4.48), ('m', [], '2H', 3.69, 3.34), ('brs', [], '1H', 3.09, 3.09), ('m', [], '4H', 2.36, 1.86), ('m', [], '4H', 1.78, 1.38)] | 16 | 7 | 16 |
10.1002_ejoc.202401258 | N#CC1(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)CC1 | 12 | 12 | [0.37690557 0.4671875 0.62228104 0.546875 ] | [0.08510771 0.58203125 0.91518419 0.6859375 ] | 13C NMR | 101 MHz | CDCl3 | 164.4, 164.1 (d, J = 13.6 Hz), 163.4, 160.0, 122.3 (d, J = 11.1 Hz), 120.3, 117.1 (d, J = 1.3 Hz), 112.9 (d, J = 25.5 Hz), 97.8 (d, J = 26.8 Hz), 44.8, 34.1, 30.0, 15.8, 13.2 | null | [(164.4, None, None), (164.1, 'd', 13.6), (163.4, None, None), (160.0, None, None), (122.3, 'd', 11.1), (120.3, None, None), (117.1, 'd', 1.3), (112.9, 'd', 25.5), (97.8, 'd', 26.8), (44.8, None, None), (34.1, None, None), (30.0, None, None), (15.8, None, None), (13.2, None, None)] | 17 | 14 | 14 |
10.1002_ejoc.202401258 | N#CC1(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)CC1 | 12 | 12 | [0.37690557 0.4671875 0.62228104 0.546875 ] | [0.08510771 0.58203125 0.91518419 0.6859375 ] | 19F NMR | 377 MHz | CDCl3 | -108.9 | null | [(-108.9, None, None)] | 1 | 1 | 1 |
10.1002_ejoc.202401258 | CC(=O)CCC(=O)N1CCC2(CC1)OCCO2 | 13 | 13 | [0.39735352 0.62578125 0.60183308 0.6984375 ] | [0.08510771 0.73359375 0.91628949 0.83671875] | 1H NMR | 400 MHz | CDCl3 | 3.94 (s, 4H), 3.59-3.66 (m, 2H), 3.49-3.56 (m, 2H), 2.74 (t, J = 6.4 Hz, 2H), 2.58 (t, J = 6.4 Hz, 2H), 2.18 (s, 3H), 1.65-1.72 (m, 2H), 1.58-1.65 (m, 2H) | null | [('s', [], '4H', 3.94, 3.94), ('m', [], '2H', 3.66, 3.59), ('m', [], '2H', 3.56, 3.49), ('t', ['6.4Hz'], '2H', 2.74, 2.74), ('t', ['6.4Hz'], '2H', 2.58, 2.58), ('s', [], '3H', 2.18, 2.18), ('m', [], '2H', 1.72, 1.65), ('m', [], '2H', 1.65, 1.58)] | 19 | 6 | 19 |
10.1002_ejoc.202401258 | CC(=O)NC1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1 | 14 | 14 | [0.36695791 0.16835938 0.6311234 0.24882813] | [0.08455506 0.28359375 0.91463155 0.3875 ] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.42 (m, 2H), 6.82-6.90 (m, 2H), 6.10 (br s, 1H), 3.98 (dq, J = 7.6 and 3.7 Hz, 1H), 3.67-3.90 (m, 5H), 3.28-3.41 (m, 2H), 3.16-3.23 (m, 4H), 1.92 (s, 4H), 1.43-1.78 (m, 4H) | null | [('m', [], '2H', 7.42, 7.34), ('m', [], '2H', 6.9, 6.82), ('brs', [], '1H', 6.1, 6.1), ('dq', ['7.6Hz', '3.7Hz'], '1H', 3.98, 3.98), ('m', [], '5H', 3.9, 3.67), ('m', [], '2H', 3.41, 3.28), ('m', [], '4H', 3.23, 3.16), ('s', [], '4H', 1.92, 1.92), ('m', [], '4H', 1.78, 1.43)] | 25 | 11 | 25 |
10.1002_ejoc.202401258 | CCOC(=O)C1CCN(C(=O)c2cccc(Br)n2)CC1 | 14 | 14 | [0.36695791 0.5578125 0.63222869 0.6375 ] | [0.08566036 0.671875 0.91573684 0.7765625 ] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.68 (m, 1H), 7.58 (dd, J = 7.6 and 1.1 Hz, 1H), 7.53 (dd, J = 7.8 and 1.1 Hz, 1H), 4.43-4.54 (m, 1H), 4.15 (q, J = 7.2 Hz, 2H), 3.89 (dt, J = 13.6 and 3.4 Hz, 1H), 3.20 (ddd, J = 13.9, 11.0 and 3.2 Hz, 1H), 3.05 (ddd, J = 13.3, 11.2 and 3.3 Hz, 1H), 2.59 (tt, J = 10.6 and 4.1 Hz, 1H), 2.00-2.09 (m, 1H), 1.91 (dd,... | null | [('m', [], '1H', 7.68, 7.62), ('dd', ['7.6Hz', '1.1Hz'], '1H', 7.58, 7.58), ('dd', ['7.8Hz', '1.1Hz'], '1H', 7.53, 7.53), ('m', [], '1H', 4.54, 4.43), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('dt', ['13.6Hz', '3.4Hz'], '1H', 3.89, 3.89), ('ddd', ['13.9Hz', '11.0Hz', '3.2Hz'], '1H', 3.2, 3.2), ('ddd', ['13.3Hz', '11.2Hz', '... | 17 | 8 | 17 |
10.1002_ejoc.202401258 | CCOC(=O)C1CCN(C(=O)c2cccc(Br)n2)CC1 | 14 | 14 | [0.36695791 0.5578125 0.63222869 0.6375 ] | [0.08566036 0.671875 0.91573684 0.7765625 ] | 13C NMR | 101 MHz | CDCl3 | 174.2, 165.8, 155.0, 140.7, 139.5, 129.1, 122.7, 60.8, 44.3, 41.0, 28.3, 14.3 | null | [(174.2, None, None), (165.8, None, None), (155.0, None, None), (140.7, None, None), (139.5, None, None), (129.1, None, None), (122.7, None, None), (60.8, None, None), (44.3, None, None), (41.0, None, None), (28.3, None, None), (14.3, None, None)] | 14 | 12 | 12 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)N1CC(C(=O)N2CCN(c3ncccn3)CC2)C1 | 15 | 15 | [0.38685322 0.19072266 0.61233339 0.271875 ] | [0.08510771 0.30546875 0.91518419 0.409375 ] | 1H NMR | 400 MHz | CDCl3 | 8.32 (d, J = 4.7 Hz, 2H), 6.55 (t, J = 4.7 Hz, 1H), 4.20 (br s, 2H), 4.08 (t, J = 8.6 Hz, 2H), 3.83 (dt, J = 5.4 and 3.9 Hz, 4H), 3.71 (dd, J = 6.6 and 4.0 Hz, 2H), 3.51 (tt, J = 8.8 and 6.5 Hz, 1H), 3.29-3.36 (m, 2H), 1.43 (s, 9H) | null | [('d', ['4.7Hz'], '2H', 8.32, 8.32), ('t', ['4.7Hz'], '1H', 6.55, 6.55), ('brs', [], '2H', 4.2, 4.2), ('t', ['8.6Hz'], '2H', 4.08, 4.08), ('dt', ['5.4Hz', '3.9Hz'], '4H', 3.83, 3.83), ('dd', ['6.6Hz', '4.0Hz'], '2H', 3.71, 3.71), ('tt', ['8.8Hz', '6.5Hz'], '1H', 3.51, 3.51), ('m', [], '2H', 3.36, 3.29), ('s', [], '9H',... | 25 | 7 | 25 |
10.1002_ejoc.202401258 | CC(C)(C)OC(=O)N1CC(C(=O)N2CCN(c3ncccn3)CC2)C1 | 15 | 15 | [0.38685322 0.19072266 0.61233339 0.271875 ] | [0.08510771 0.30546875 0.91518419 0.409375 ] | 13C NMR | 101 MHz | CDCl3 | 170.0, 161.6, 158.0, 156.3, 110.8, 79.9, 51.5, 45.1, 43.9, 43.6, 41.9, 31.3, 28.5 | null | [(170.0, None, None), (161.6, None, None), (158.0, None, None), (156.3, None, None), (110.8, None, None), (79.9, None, None), (51.5, None, None), (45.1, None, None), (43.9, None, None), (43.6, None, None), (41.9, None, None), (31.3, None, None), (28.5, None, None)] | 17 | 11 | 13 |
10.1002_ejoc.202401258 | Cc1ccc(C(=O)N2CCN(C)CC2c2ccccc2)cc1F | 15 | 15 | [0.39680088 0.62460938 0.60128044 0.73476562] | [0.08510771 0.76953125 0.91518419 0.87265625] | 1H NMR | 400 MHz | CDCl3 | 7.48 (br s, 2H), 7.36 (dd, J = 8.4 and 6.9 Hz, 2H), 7.27 (t, J = 7.3 Hz, 1H), 7.20 (t, J = 7.5 Hz, 1H), 7.10 (d, J = 8.6 Hz, 2H), 5.79 (br s, 1H), 3.75 (br s, 1H), 3.42 (d, J = 12.0 Hz, 1H), 3.18 (t, J = 12.8 Hz, 1H), 2.75 (d, J = 11.1 Hz, 1H), 2.44 (dd, J = 12.1, 4.2 Hz, 1H), 2.26-2.33 (m, 6H), 2.11 (td, J = 11.1, 10.... | null | [('brs', [], '2H', 7.48, 7.48), ('dd', ['8.4Hz', '6.9Hz'], '2H', 7.36, 7.36), ('t', ['7.3Hz'], '1H', 7.27, 7.27), ('t', ['7.5Hz'], '1H', 7.2, 7.2), ('d', ['8.6Hz'], '2H', 7.1, 7.1), ('brs', [], '1H', 5.79, 5.79), ('brs', [], '1H', 3.75, 3.75), ('d', ['12.0Hz'], '1H', 3.42, 3.42), ('t', ['12.8Hz'], '1H', 3.18, 3.18), ('... | 21 | 12 | 21 |
10.1002_ejoc.202401258 | Cc1ccc(C(=O)N2CCN(C)CC2c2ccccc2)cc1F | 15 | 15 | [0.39680088 0.62460938 0.60128044 0.73476562] | [0.08510771 0.76953125 0.91518419 0.87265625] | 13C NMR | 101 MHz | CDCl3 | 169.7, 161.1 (d, J = 246.8 Hz), 159.8, 139.3, 135.3 (d, J = 7.0 Hz), 131.8 (d, J = 5.2 Hz), 128.8, 127.5, 127.3, 127.0, 126.9 (d, J = 17.2 Hz), 122.4 (d, J = 3.5 Hz), 114.0 (d, J = 23.8 Hz), 57.1, 55.5, 46.4, 14.6 (d, J = 3.6 Hz) | null | [(169.7, None, None), (161.1, 'd', 246.8), (159.8, None, None), (139.3, None, None), (135.3, 'd', 7.0), (131.8, 'd', 5.2), (128.8, None, None), (127.5, None, None), (127.3, None, None), (127.0, None, None), (126.9, 'd', 17.2), (122.4, 'd', 3.5), (114.0, 'd', 23.8), (57.1, None, None), (55.5, None, None), (46.4, None, N... | 19 | 17 | 17 |
10.1002_ejoc.202401258 | Cc1ccc(C(=O)N2CCN(C)CC2c2ccccc2)cc1F | 15 | 15 | [0.39680088 0.62460938 0.60128044 0.73476562] | [0.08510771 0.76953125 0.91518419 0.87265625] | 19F NMR | 377 MHz | CDCl3 | -116.1 | null | [(-116.1, None, None)] | 1 | 1 | 1 |
10.1002_ejoc.202401258 | CC1(C)OB(c2ccc(C(=O)N3CCN(c4nsc5ccccc45)CC3)cc2)OC1(C)C | 16 | 16 | [0.34208878 0.35195312 0.65765048 0.44570312] | [0.08510771 0.48046875 0.9140789 0.584375 ] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.94 (m, 4H), 7.49 (ddd, J = 8.1, 7.0 and 1.0 Hz, 1H), 7.42-7.46 (m, 2H), 7.38 (ddd, J = 8.1, 7.0 and 1.0 Hz, 1H), 4.02 (s, 2H), 3.54 (d, J = 62.6 Hz, 6H), 1.36 (s, 12H) | null | [('m', [], '4H', 7.94, 7.79), ('ddd', ['8.1Hz', '7.0Hz', '1.0Hz'], '1H', 7.49, 7.49), ('m', [], '2H', 7.46, 7.42), ('ddd', ['8.1Hz', '7.0Hz', '1.0Hz'], '1H', 7.38, 7.38), ('s', [], '2H', 4.02, 4.02), ('d', ['62.6Hz'], '6H', 3.54, 3.54), ('s', [], '12H', 1.36, 1.36)] | 28 | 9 | 28 |
10.1002_ejoc.202401258 | CC1(C)OB(c2ccc(C(=O)N3CCN(c4nsc5ccccc45)CC3)cc2)OC1(C)C | 16 | 16 | [0.34208878 0.35195312 0.65765048 0.44570312] | [0.08510771 0.48046875 0.9140789 0.584375 ] | 13C NMR | 101 MHz | CDCl3 | 170.6, 163.6, 153.0, 138.2, 135.1, 130.5, 128.0, 127.9, 126.4, 124.3, 123.7, 120.8, 84.2, 50.4, 45.0, 25.0 | null | [(170.6, None, None), (163.6, None, None), (153.0, None, None), (138.2, None, None), (135.1, None, None), (130.5, None, None), (128.0, None, None), (127.9, None, None), (126.4, None, None), (124.3, None, None), (123.7, None, None), (120.8, None, None), (84.2, None, None), (50.4, None, None), (45.0, None, None), (25.0, ... | 24 | 16 | 16 |
10.1002_ejoc.202401258 | O(c1ccc(C(=O)N2CCN(C(OC(C)(C)C)=O)CC2C)cc1)C(F)(F)F | 16 | 16 | [0.38795852 0.77734375 0.61288603 0.84296875] | [0.086213 0.878125 0.91518419 0.915625 ] | 1H NMR | 400 MHz | CDCl3 | 7.41 (d, J = 8.6 Hz, 2H), 7.22-7.28 (m, 2H), 3.71-4.71 (m, 4H), 2.60-3.48 (m, 3H), 1.45 (s, 9H), 1.24 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.6Hz'], '2H', 7.41, 7.41), ('m', [], '2H', 7.28, 7.22), ('m', [], '4H', 4.71, 3.71), ('m', [], '3H', 3.48, 2.6), ('s', [], '9H', 1.45, 1.45), ('d', ['6.8Hz'], '3H', 1.24, 1.24)] | 23 | 8 | 23 |
10.1002_ejoc.202401258 | O(c1ccc(C(=O)N2CCN(C(OC(C)(C)C)=O)CC2C)cc1)C(F)(F)F | 16 | 16 | [0.38795852 0.77734375 0.61288603 0.84296875] | [0.086213 0.878125 0.91518419 0.915625 ] | 13C NMR | 101 MHz | CDCl3 | 169.4, 155.0, 150.1 (d, J = 1.9 Hz), 134.6, 132.2, 128.6, 121.2, 120.4, 80.4, 48.0, 43.8, 28.4, 15.6 | null | [(169.4, None, None), (155.0, None, None), (150.1, 'd', 1.9), (134.6, None, None), (132.2, None, None), (128.6, None, None), (121.2, None, None), (120.4, None, None), (80.4, None, None), (48.0, None, None), (43.8, None, None), (28.4, None, None), (15.6, None, None)] | 18 | 14 | 13 |
10.1002_ejoc.202401258 | O(c1ccc(C(=O)N2CCN(C(OC(C)(C)C)=O)CC2C)cc1)C(F)(F)F | 16 | 16 | [0.38795852 0.77734375 0.61288603 0.84296875] | [0.086213 0.878125 0.91518419 0.915625 ] | 19F NMR | 377 MHz | CDCl3 | -57.8 | null | [(-57.8, None, None)] | 3 | 1 | 1 |
10.1002_ejoc.202401258 | C[Si](C)(C)CN(C(C#Cc1ccccc1)=O)Cc1ccccc1 | 17 | 17 | [0.39624823 0.35117188 0.60238573 0.425 ] | [0.08455506 0.45976563 0.9140789 0.56289062] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.58 (m, 2H), 7.23-7.47 (m, 8H), 4.62-4.90 (m, 2H), 2.83-3.19 (m, 2H), 0.04-0.18 (m, 9H) | null | [('m', [], '2H', 7.58, 7.47), ('m', [], '8H', 7.47, 7.23), ('m', [], '2H', 4.9, 4.62), ('m', [], '2H', 3.19, 2.83), ('m', [], '9H', 0.18, 0.04)] | 23 | 9 | 23 |
10.1002_ejoc.202401258 | C[Si](C)(C)CN(C(C#Cc1ccccc1)=O)Cc1ccccc1 | 17 | 17 | [0.39624823 0.35117188 0.60238573 0.425 ] | [0.08455506 0.45976563 0.9140789 0.56289062] | 13C NMR | 101 MHz | CDCl3 | 153.8, 136.5, 132.5, 130.0, 129.0, 128.6, 128.1, 127.8, 120.8, 90.2, 82.0, 55.1, 36.9,-1.1 | null | [(153.8, None, None), (136.5, None, None), (132.5, None, None), (130.0, None, None), (129.0, None, None), (128.6, None, None), (128.1, None, None), (127.8, None, None), (120.8, None, None), (90.2, None, None), (82.0, None, None), (55.1, None, None), (36.9, None, None), (-1.1, None, None)] | 20 | 14 | 14 |
10.1002_ejoc.202401258 | COC(=O)c1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1 | 17 | 18 | [0.41116971 0.7546875 0.5869116 0.8734375 ] | [0.08559128 0.05839844 0.16579424 0.07050781] | 1H NMR | 400 MHz | CDCl3 | 8.17 (td, J = 1.7 and 0.6 Hz, 1H), 8.07 (ddd, J = 7.8, 1.8 and 1.3 Hz, 1H), 7.68 (ddd, J = 7.6, 1.8 and 1.2 Hz, 1H), 7.46 (td, J = 7.7 and 0.6 Hz, 1H), 7.27-7.41 (m, 8H), 7.14 (s, 2H), 4.72 (s, 2H), 4.39 (s, 2H), 3.90 (s, 3H) | null | [('td', ['1.7Hz', '0.6Hz'], '1H', 8.17, 8.17), ('ddd', ['7.8Hz', '1.8Hz', '1.3Hz'], '1H', 8.07, 8.07), ('ddd', ['7.6Hz', '1.8Hz', '1.2Hz'], '1H', 7.68, 7.68), ('td', ['7.7Hz', '0.6Hz'], '1H', 7.46, 7.46), ('m', [], '8H', 7.41, 7.27), ('s', [], '2H', 7.14, 7.14), ('s', [], '2H', 4.72, 4.72), ('s', [], '2H', 4.39, 4.39),... | 21 | 9 | 21 |
10.1002_ejoc.202401258 | COC(=O)c1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1 | 17 | 18 | [0.41116971 0.7546875 0.5869116 0.8734375 ] | [0.08559128 0.05839844 0.16579424 0.07050781] | 13C NMR | 101 MHz | CDCl3 | 171.4, 166.4, 136.7, 131.2, 130.9, 130.7, 129.1, 128.9, 128.7, 128.1, 127.9, 127.1, 52.5, 51.7, 47.3 | null | [(171.4, None, None), (166.4, None, None), (136.7, None, None), (131.2, None, None), (130.9, None, None), (130.7, None, None), (129.1, None, None), (128.9, None, None), (128.7, None, None), (128.1, None, None), (127.9, None, None), (127.1, None, None), (52.5, None, None), (51.7, None, None), (47.3, None, None)] | 23 | 14 | 15 |
10.1002_ejoc.202401258 | COc1ccc(CCNC(=O)Cc2ccc(Br)cc2)cc1 | 18 | 18 | [0.35148378 0.37265625 0.64770282 0.42460938] | [0.08510771 0.45859375 0.91463155 0.56328125] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.48 (m, 2H), 7.01-7.09 (m, 2H), 6.89-6.97 (m, 2H), 6.74-6.83 (m, 2H), 5.27 (br s, 1H), 3.80 (s, 3H), 3.38-3.48 (m, 4H), 2.67 (t, J = 6.7 Hz, 2H) | null | [('m', [], '2H', 7.48, 7.4), ('m', [], '2H', 7.09, 7.01), ('m', [], '2H', 6.97, 6.89), ('m', [], '2H', 6.83, 6.74), ('brs', [], '1H', 5.27, 5.27), ('s', [], '3H', 3.8, 3.8), ('m', [], '4H', 3.48, 3.38), ('t', ['6.7Hz'], '2H', 2.67, 2.67)] | 18 | 9 | 18 |
10.1002_ejoc.202401258 | COc1ccc(CCNC(=O)Cc2ccc(Br)cc2)cc1 | 18 | 18 | [0.35148378 0.37265625 0.64770282 0.42460938] | [0.08510771 0.45859375 0.91463155 0.56328125] | 13C NMR | 101 MHz | CDCl3 | 170.2, 158.5, 134.0, 132.2, 131.3, 130.6, 129.7, 121.5, 114.2, 55.5, 43.4, 40.9, 34.6 | null | [(170.2, None, None), (158.5, None, None), (134.0, None, None), (132.2, None, None), (131.3, None, None), (130.6, None, None), (129.7, None, None), (121.5, None, None), (114.2, None, None), (55.5, None, None), (43.4, None, None), (40.9, None, None), (34.6, None, None)] | 17 | 13 | 13 |
10.1002_ejoc.202401258 | O(c1ccc(C(=O)NCCCl)cc1)C(F)(F)F | 19 | 19 | [0.39182705 0.3046875 0.60625426 0.37109375] | [0.08455506 0.40546875 0.91463155 0.51015625] | 1H NMR | 400 MHz | CDCl3 | 7.80-7.88 (m, 2H), 7.24-7.33 (m, 2H), 6.58 (br s, 1H), 3.81 (tdd, J = 5.9, 4.9 and 1.0 Hz, 2H), 3.74 (ddd, J = 6.0, 5.0 and 1.2 Hz, 2H) | null | [('m', [], '2H', 7.88, 7.8), ('m', [], '2H', 7.33, 7.24), ('brs', [], '1H', 6.58, 6.58), ('tdd', ['5.9Hz', '4.9Hz', '1.0Hz'], '2H', 3.81, 3.81), ('ddd', ['6.0Hz', '5.0Hz', '1.2Hz'], '2H', 3.74, 3.74)] | 9 | 5 | 9 |
10.1002_ejoc.202401258 | O(c1ccc(C(=O)NCCCl)cc1)C(F)(F)F | 19 | 19 | [0.39182705 0.3046875 0.60625426 0.37109375] | [0.08455506 0.40546875 0.91463155 0.51015625] | 13C NMR | 101 MHz | CDCl3 | 166.5, 151.8 (d, J = 1.9 Hz), 132.6, 129.1, 120.9, 117.5, 44.2, 41.9 | null | [(166.5, None, None), (151.8, 'd', 1.9), (132.6, None, None), (129.1, None, None), (120.9, None, None), (117.5, None, None), (44.2, None, None), (41.9, None, None)] | 10 | 8 | 8 |
10.1002_ejoc.202401258 | O(c1ccc(C(=O)NCCCl)cc1)C(F)(F)F | 19 | 19 | [0.39182705 0.3046875 0.60625426 0.37109375] | [0.08455506 0.40546875 0.91463155 0.51015625] | 19F NMR | 377 MHz | CDCl3 | -57.7 | null | [(-57.7, None, None)] | 3 | 1 | 1 |
10.1002_ejoc.202401258 | C=CCONC(=O)c1cccc(F)c1Cl | 19 | 19 | [0.41559089 0.70390625 0.58249042 0.78515625] | [0.086213 0.81875 0.91628949 0.921875 ] | 1H NMR | 400 MHz | CDCl3 | 9.17 (s, 1H), 7.08-7.31 (m, 3H), 6.00 (ddt, J = 17.0, 9.9 and 6.5 Hz, 1H), 5.36 (dd, J = 19.7 and 13.7 Hz, 2H), 4.49 (d, J = 6.5 Hz, 2H) | null | [('s', [], '1H', 9.17, 9.17), ('m', [], '3H', 7.31, 7.08), ('ddt', ['17.0Hz', '9.9Hz', '6.5Hz'], '1H', 6.0, 6.0), ('dd', ['19.7Hz', '13.7Hz'], '2H', 5.36, 5.36), ('d', ['6.5Hz'], '2H', 4.49, 4.49)] | 9 | 7 | 9 |
10.1002_ejoc.202401258 | C=CCONC(=O)c1cccc(F)c1Cl | 19 | 19 | [0.41559089 0.70390625 0.58249042 0.78515625] | [0.086213 0.81875 0.91628949 0.921875 ] | 13C NMR | 101 MHz | CDCl3 | 163.4, 159.5, 157.0, 134.6, 131.9, 128.3 (d, J = 7.7 Hz), 125.2, 121.4, 118.7 (d, J = 21.5 Hz), 77.7 | null | [(163.4, None, None), (159.5, None, None), (157.0, None, None), (134.6, None, None), (131.9, None, None), (128.3, 'd', 7.7), (125.2, None, None), (121.4, None, None), (118.7, 'd', 21.5), (77.7, None, None)] | 10 | 10 | 10 |
10.1002_ejoc.202401258 | C=CCONC(=O)c1cccc(F)c1Cl | 19 | 19 | [0.41559089 0.70390625 0.58249042 0.78515625] | [0.086213 0.81875 0.91628949 0.921875 ] | 19F NMR | 377 MHz | CDCl3 | -112.4 | null | [(-112.4, None, None)] | 1 | 1 | 1 |
10.1002_ejoc.202401258 | CC(=O)c1ccc(C(=O)NC2CCOCC2)cc1 | 20 | 20 | [0.39182705 0.28359375 0.60680691 0.36445312] | [0.08455506 0.39882812 0.91518419 0.50351563] | 1H NMR | 400 MHz | CDCl3 | 7.96-8.04 (m, 2H), 7.80-7.88 (m, 2H), 6.08 (d, J = 7.9 Hz, 1H), 4.22 (tdt, J = 11.7, 8.2 and 4.3 Hz, 1H), 4.01 (ddd, J = 12.0, 4.6 and 2.2 Hz, 2H), 3.54 (td, J = 11.8 and 2.1 Hz, 2H), 2.63 (s, 3H), 2.02 (ddt, J = 14.7, 4.3 and 2.2 Hz, 2H), 1.59 (dtd, J = 12.8, 11.4 and 4.5 Hz, 2H) | null | [('m', [], '2H', 8.04, 7.96), ('m', [], '2H', 7.88, 7.8), ('d', ['7.9Hz'], '1H', 6.08, 6.08), ('tdt', ['11.7Hz', '8.2Hz', '4.3Hz'], '1H', 4.22, 4.22), ('ddd', ['12.0Hz', '4.6Hz', '2.2Hz'], '2H', 4.01, 4.01), ('td', ['11.8Hz', '2.1Hz'], '2H', 3.54, 3.54), ('s', [], '3H', 2.63, 2.63), ('ddt', ['14.7Hz', '4.3Hz', '2.2Hz']... | 17 | 7 | 17 |
10.1002_ejoc.202401258 | CC(=O)c1ccc(C(=O)NC2CCOCC2)cc1 | 20 | 20 | [0.39182705 0.28359375 0.60680691 0.36445312] | [0.08455506 0.39882812 0.91518419 0.50351563] | 13C NMR | 101 MHz | CDCl3 | 197.5, 166.0, 139.4, 138.6, 128.7, 127.4, 66.9, 46.6, 33.3, 27.0 | null | [(197.5, None, None), (166.0, None, None), (139.4, None, None), (138.6, None, None), (128.7, None, None), (127.4, None, None), (66.9, None, None), (46.6, None, None), (33.3, None, None), (27.0, None, None)] | 14 | 10 | 10 |
10.1002_ejoc.202401258 | O=C(N[C@H]1CC[C@H](O)CC1)c1cccc(F)c1Cl | 20 | 20 | [0.40674853 0.69609375 0.59243808 0.78359375] | [0.08400241 0.81875 0.9140789 0.921875 ] | 1H NMR | 400 MHz | CD3OD | 7.27-7.43 (m, 2H), 7.23 (ddd, J = 7.5, 1.6 and 1.0 Hz, 1H), 3.75-3.89 (m, 1H), 3.55 (dt, J = 10.5 and 5.2 Hz, 1H), 1.93-2.10 (m, 4H), 1.27-1.48 (m, 4H) | null | [('m', [], '2H', 7.43, 7.27), ('ddd', ['7.5Hz', '1.6Hz', '1.0Hz'], '1H', 7.23, 7.23), ('m', [], '1H', 3.89, 3.75), ('dt', ['10.5Hz', '5.2Hz'], '1H', 3.55, 3.55), ('m', [], '4H', 2.1, 1.93), ('m', [], '4H', 1.48, 1.27)] | 15 | 11 | 13 |
10.1002_ejoc.202401258 | O=C(N[C@H]1CC[C@H](O)CC1)c1cccc(F)c1Cl | 20 | 20 | [0.40674853 0.69609375 0.59243808 0.78359375] | [0.08400241 0.81875 0.9140789 0.921875 ] | 19F NMR | 377 MHz | CD3OD | -116.1 | null | [(-116.1, None, None)] | 1 | 1 | 1 |
10.1002_ejoc.202401258 | Cc1ccc(C(=O)NC2(C#N)CC2)cc1F | 21 | 21 | [0.40674853 0.284375 0.59188543 0.36445312] | [0.08510771 0.39921875 0.9140789 0.503125 ] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.47 (m, 2H), 7.20-7.29 (m, 1H), 6.84 (s, 1H), 2.31 (s, 3H), 1.59-1.67 (m, 2H), 1.31-1.45 (m, 2H) | null | [('m', [], '2H', 7.47, 7.38), ('m', [], '1H', 7.29, 7.2), ('s', [], '1H', 6.84, 6.84), ('s', [], '3H', 2.31, 2.31), ('m', [], '2H', 1.67, 1.59), ('m', [], '2H', 1.45, 1.31)] | 11 | 6 | 11 |
10.1002_ejoc.202401258 | Cc1ccc(C(=O)NC2(C#N)CC2)cc1F | 21 | 21 | [0.40674853 0.284375 0.59188543 0.36445312] | [0.08510771 0.39921875 0.9140789 0.503125 ] | 13C NMR | 101 MHz | CDCl3 | 166.9 (d, J = 2.5 Hz), 161.3 (d, J = 247.0 Hz), 132.3 (d, J = 6.9 Hz), 131.9 (d, J = 5.1 Hz), 130.3 (d, J = 17.4 Hz), 122.6 (d, J = 3.5 Hz), 120.1, 114.3 (d, J = 24.1 Hz), 21.1, 17.1, 14.9 (d, J = 3.5 Hz) | null | [(166.9, 'd', 2.5), (161.3, 'd', 247.0), (132.3, 'd', 6.9), (131.9, 'd', 5.1), (130.3, 'd', 17.4), (122.6, 'd', 3.5), (120.1, None, None), (114.3, 'd', 24.1), (21.1, None, None), (17.1, None, None), (14.9, 'd', 3.5)] | 12 | 11 | 11 |
10.1002_ejoc.202401258 | Cc1ccc(C(=O)NC2(C#N)CC2)cc1F | 21 | 21 | [0.40674853 0.284375 0.59188543 0.36445312] | [0.08510771 0.39921875 0.9140789 0.503125 ] | 19F NMR | 377 MHz | CDCl3 | 115.3 | null | [(115.3, None, None)] | 1 | 1 | 1 |
10.1002_ejoc.202401258 | CC1(C)OB(c2ccc(C(=O)NCC#N)cc2)OC1(C)C | 21 | 21 | [0.37690557 0.7421875 0.62172839 0.83671875] | [0.08455506 0.8703125 0.9140789 0.9078125 ] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.89 (m, 2H), 7.74-7.81 (m, 2H), 7.23 (br s, 1H), 4.34 (dt, J = 5.8 and 1.2 Hz, 2H), 1.34 (s, 12H) | null | [('m', [], '2H', 7.89, 7.82), ('m', [], '2H', 7.81, 7.74), ('brs', [], '1H', 7.23, 7.23), ('dt', ['5.8Hz', '1.2Hz'], '2H', 4.34, 4.34), ('s', [], '12H', 1.34, 1.34)] | 19 | 5 | 19 |
10.1002_ejoc.202401258 | CC1(C)OB(c2ccc(C(=O)NCC#N)cc2)OC1(C)C | 21 | 21 | [0.37690557 0.7421875 0.62172839 0.83671875] | [0.08455506 0.8703125 0.9140789 0.9078125 ] | 13C NMR | 101 MHz | CDCl3 | 167.8, 135.2, 134.7, 132.9, 126.5, 116.3, 84.4, 28.2, 25 | null | [(167.8, None, None), (135.2, None, None), (134.7, None, None), (132.9, None, None), (126.5, None, None), (116.3, None, None), (84.4, None, None), (28.2, None, None), (25.0, None, None)] | 15 | 9 | 9 |
10.1002_ejoc.202401258 | Cc1ccc(C(=O)NCC#N)cc1F | 22 | 22 | [0.40730118 0.30488281 0.59188543 0.38496094] | [0.08510771 0.41953125 0.91628949 0.52421875] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.50 (m, 2H), 7.28 (ddd, J = 8.4, 7.4 and 1.5 Hz, 1H), 6.58 (br s, 1H), 4.38 (d, J = 5.8 Hz, 2H), 2.33 (dd, J = 2.0 and 0.7 Hz, 3H) | null | [('m', [], '2H', 7.5, 7.41), ('ddd', ['8.4Hz', '7.4Hz', '1.5Hz'], '1H', 7.28, 7.28), ('brs', [], '1H', 6.58, 6.58), ('d', ['5.8Hz'], '2H', 4.38, 4.38), ('dd', ['2.0Hz', '0.7Hz'], '3H', 2.33, 2.33)] | 9 | 6 | 9 |
10.1002_ejoc.202401258 | Cc1ccc(C(=O)NCC#N)cc1F | 22 | 22 | [0.40730118 0.30488281 0.59188543 0.38496094] | [0.08510771 0.41953125 0.91628949 0.52421875] | 13C NMR | 101 MHz | CDCl3 | 166.3, 162.6, 160.1, 132.0, 130.4 (d, J = 17.2 Hz), 122.5 (d, J = 3.6 Hz), 116.1, 114.4 (d, J = 24.2 Hz), 28.2, 14.9 (d, J = 3.5 Hz) | null | [(166.3, None, None), (162.6, None, None), (160.1, None, None), (132.0, None, None), (130.4, 'd', 17.2), (122.5, 'd', 3.6), (116.1, None, None), (114.4, 'd', 24.2), (28.2, None, None), (14.9, 'd', 3.5)] | 10 | 10 | 10 |
10.1002_ejoc.202401258 | Cc1ccc(C(=O)NCC#N)cc1F | 22 | 22 | [0.40730118 0.30488281 0.59188543 0.38496094] | [0.08510771 0.41953125 0.91628949 0.52421875] | 19F NMR | 377 MHz | CDCl3 | -115.4 | null | [(-115.4, None, None)] | 1 | 1 | 1 |
10.1002_ejoc.202401258 | CCOC(=O)CNC(=O)c1ccc(Br)nc1 | 22 | 22 | [0.37635292 0.740625 0.62172839 0.8 ] | [0.08455506 0.83359375 0.91352625 0.91640625] | 1H NMR | 400 MHz | CDCl3 | 8.76 (dd, J = 2.5 and 0.7 Hz, 1H), 7.97 (dd, J = 8.3 and 2.6 Hz, 1H), 7.56 (dd, J = 8.3 and 0.8 Hz, 1H), 6.92 (br s, 1H), 4.18-4.30 (m, 4H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('dd', ['2.5Hz', '0.7Hz'], '1H', 8.76, 8.76), ('dd', ['8.3Hz', '2.6Hz'], '1H', 7.97, 7.97), ('dd', ['8.3Hz', '0.8Hz'], '1H', 7.56, 7.56), ('brs', [], '1H', 6.92, 6.92), ('m', [], '4H', 4.3, 4.18), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 11 | 7 | 11 |
10.1002_ejoc.202401258 | CCOC(=O)CNC(=O)c1ccc(Br)nc1 | 22 | 22 | [0.37635292 0.740625 0.62172839 0.8 ] | [0.08455506 0.83359375 0.91352625 0.91640625] | 13C NMR | 101 MHz | CDCl3 | 169.9, 164.8, 148.7, 145.6, 137.6, 128.8, 128.3, 62.1, 42.0, 14.3 | null | [(169.9, None, None), (164.8, None, None), (148.7, None, None), (145.6, None, None), (137.6, None, None), (128.8, None, None), (128.3, None, None), (62.1, None, None), (42.0, None, None), (14.3, None, None)] | 10 | 10 | 10 |
10.1002_ejoc.202401258 | c1ccc(COC(=O)CNC(=O)c2ccc(Cl)nc2)cc1 | 23 | 23 | [0.38132675 0.23691406 0.61675457 0.29746094] | [0.08510771 0.33085938 0.91518419 0.43476562] | 1H NMR | 400 MHz | CDCl3 | 8.78 (dd, J = 2.5 and 0.8 Hz, 1H), 8.07 (dd, J = 8.3 and 2.5 Hz, 1H), 7.29-7.42 (m, 6H), 6.97 (d, J = 6.2 Hz, 1H), 5.21 (s, 2H), 4.25 (d, J = 5.2 Hz, 2H) | null | [('dd', ['2.5Hz', '0.8Hz'], '1H', 8.78, 8.78), ('dd', ['8.3Hz', '2.5Hz'], '1H', 8.07, 8.07), ('m', [], '6H', 7.42, 7.29), ('d', ['6.2Hz'], '1H', 6.97, 6.97), ('s', [], '2H', 5.21, 5.21), ('d', ['5.2Hz'], '2H', 4.25, 4.25)] | 13 | 9 | 13 |
10.1002_ejoc.202401258 | c1ccc(COC(=O)CNC(=O)c2ccc(Cl)nc2)cc1 | 23 | 23 | [0.38132675 0.23691406 0.61675457 0.29746094] | [0.08510771 0.33085938 0.91518419 0.43476562] | 13C NMR | 101 MHz | CDCl3 | 169.8, 164.8, 154.7, 148.4, 138.0, 135.0, 128.9, 128.8, 128.5, 128.4 124.5, 67.7, 42.0 | null | [(169.8, None, None), (128.4, None, None), (164.8, None, None), (154.7, None, None), (148.4, None, None), (138.0, None, None), (135.0, None, None), (128.9, None, None), (128.8, None, None), (128.5, None, None), (124.5, None, None), (67.7, None, None), (42.0, None, None)] | 15 | 13 | 13 |
10.1002_ejoc.202401258 | C(c1nnc2n1CCN(C(=O)CCC(C)=O)C2)(F)(F)F | 25 | 25 | [0.3923797 0.32773438 0.60680691 0.4078125 ] | [0.08400241 0.44257812 0.9140789 0.54726562] | 1H NMR | 400 MHz | CDCl3 | 5.01 (s, 2H), 4.27 (s, 2H), 4.02-4.16 (m, 2H), 2.84 (q, J = 5.8 Hz, 2H), 2.66 (dd, J = 6.7 and 5.3 Hz, 2H), 2.20 (s, 3H) | null | [('s', [], '2H', 5.01, 5.01), ('s', [], '2H', 4.27, 4.27), ('m', [], '2H', 4.16, 4.02), ('q', ['5.8Hz'], '2H', 2.84, 2.84), ('dd', ['6.7Hz', '5.3Hz'], '2H', 2.66, 2.66), ('s', [], '3H', 2.2, 2.2)] | 13 | 6 | 13 |
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