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.2c00181 | CCCC/C(C#N)=C(\CCCC)C1=CCCCC1 | 31 | 31 | [0.12371957 0.65703128 0.29438629 0.73359379] | [0.11930102 0.74609382 0.88094957 0.90859376] | 13C NMR | 100 MHz | CDCl3 | 161.6, 137.6, 128.1, 112.0, 109.0, 30.6, 30.3, 29.9, 29.6, 27.2, 25.2, 22.6, 22.1, 21.8, 13.8, 13.8 | null | [(161.6, None, None), (137.6, None, None), (128.1, None, None), (112.0, None, None), (109.0, None, None), (30.6, None, None), (30.3, None, None), (29.9, None, None), (29.6, None, None), (27.2, None, None), (25.2, None, None), (22.6, None, None), (22.1, None, None), (21.8, None, None), (13.8, None, None), (13.8, None, N... | 17 | 17 | 16 |
10.1021_acscatal.2c00181 | CCCC/C(=C(/CCCC)\C=C(c1ccccc1)c1ccccc1)C#N | 32 | 32 | [0.12316725 0.73046882 0.29493861 0.79765628] | [0.12040566 0.81093751 0.87984499 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.27 (m, 8H), 7.19 (app. s, 2H), 6.82 (s, 1H), 2.21 (t, J = 7.1 Hz, 2H), 1.92 (t, J = 7.1 Hz, 2H), 1.50-1.43 (m, 2H), 1.34-1.22 (m, 4H), 1.14-1.09 (m, 2H), 0.91 (t, J = 6.9 Hz, 3H), 0.79 (t, J = 7.0 Hz, 3H) | null | [('m', [], '8H', 7.33, 7.27), ('app s', [], '2H', 7.19, 7.19), ('s', [], '1H', 6.82, 6.82), ('t', ['7.1Hz'], '2H', 2.21, 2.21), ('t', ['7.1Hz'], '2H', 1.92, 1.92), ('m', [], '2H', 1.5, 1.43), ('m', [], '4H', 1.34, 1.22), ('m', [], '2H', 1.14, 1.09), ('t', ['6.9Hz'], '3H', 0.91, 0.91), ('t', ['7.0Hz'], '3H', 0.79, 0.79)... | 29 | 12 | 29 |
10.1021_acscatal.2c00181 | [Si](C)(C)(C)/C(/C#N)=C(\[H])/CCCCCC | 35 | 35 | [0.1228911 0.55703126 0.31123205 0.62578128] | [0.12040566 0.63906251 0.88039733 0.77656254] | 1H NMR | 400 MHz | CDCl3 | 6.55 (t, J = 7.2 Hz, 1H), 2.47 (q, J = 14.8, 7.3 Hz, 2H), 1.49-1.42 (m, 2H), 1.37-1.30 (m, 6H), 0.88 (t, J = 6.9 Hz, 3H), 0.21 (s, 9H) | null | [('t', ['7.2Hz'], '1H', 6.55, 6.55), ('q', ['14.8Hz', '7.3Hz'], '2H', 2.47, 2.47), ('m', [], '2H', 1.49, 1.42), ('m', [], '6H', 1.37, 1.3), ('t', ['6.9Hz'], '3H', 0.88, 0.88), ('s', [], '9H', 0.21, 0.21)] | 23 | 8 | 23 |
10.1021_acscatal.2c00181 | [Si](C)(C)(C)/C(/C#N)=C(\[H])/CCCCCC | 35 | 35 | [0.1228911 0.55703126 0.31123205 0.62578128] | [0.12040566 0.63906251 0.88039733 0.77656254] | 13C NMR | 100 MHz | CDCl3 | 162.3, 118.3, 115.3, 34.5, 31.5, 28.8, 28.3, 22.5, 14.0,-2.10 | null | [(162.3, None, None), (118.3, None, None), (115.3, None, None), (34.5, None, None), (31.5, None, None), (28.8, None, None), (28.3, None, None), (22.5, None, None), (14.0, None, None), (-2.1, None, None)] | 12 | 10 | 10 |
10.1021_acscatal.2c00181 | [Si](C)(C)(C)/C(=C(/[H])\C1C=CC=CC=1)/C#N | 35 | 35 | [0.12399573 0.81093751 0.25102922 0.87968753] | [0.22548444 0.89218756 0.75557311 0.90781256] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.85 (m, 2H), 7.47-7.42 (m, 3H), 7.19 (s, 1H), 0.33 (s, 9H) | null | [('m', [], '2H', 7.88, 7.85), ('m', [], '3H', 7.47, 7.42), ('s', [], '1H', 7.19, 7.19), ('s', [], '9H', 0.33, 0.33)] | 15 | 5 | 15 |
10.1021_acscatal.2c00181 | [Si](C)(C)(C)/C(=C(/[H])\C1C=CC=CC=1)/C#N | 35 | 35 | [0.12399573 0.81093751 0.25102922 0.87968753] | [0.22548444 0.89218756 0.75557311 0.90781256] | 13C NMR | 100 MHz | CDCl3 | 154.2, 135.4, 130.7, 129.0, 128.8, 119.4, 111.6,-2.05 | null | [(154.2, None, None), (135.4, None, None), (130.7, None, None), (129.0, None, None), (128.8, None, None), (119.4, None, None), (111.6, None, None), (-2.05, None, None)] | 12 | 8 | 8 |
10.1021_acscatal.2c00181 | COC1C=C(/C=C(\[Si](C)(C)C)/C#N)C=C(OC)C=1 | 36 | 36 | [0.1228911 0.23671876 0.30267108 0.32421875] | [0.12040566 0.33789066 0.87874031 0.47460941] | 1H NMR | 400 MHz | CDCl3 | 7.10 (s, 1H), 7.03 (d, J = 2.2 Hz, 2H), 6.53 (t, J = 2.2 Hz, 1H), 3.83 (s, 6H), 0.32 (s, 9H) | null | [('s', [], '1H', 7.1, 7.1), ('d', ['2.2Hz'], '2H', 7.03, 7.03), ('t', ['2.2Hz'], '1H', 6.53, 6.53), ('s', [], '6H', 3.83, 3.83), ('s', [], '9H', 0.32, 0.32)] | 19 | 5 | 19 |
10.1021_acscatal.2c00181 | COC1C=C(/C=C(\[Si](C)(C)C)/C#N)C=C(OC)C=1 | 36 | 36 | [0.1228911 0.23671876 0.30267108 0.32421875] | [0.12040566 0.33789066 0.87874031 0.47460941] | 13C NMR | 100 MHz | CDCl3 | 160.9, 154.2, 137.1, 119.3, 112.0, 106.7, 103.6, 55.5,-2.1 | null | [(160.9, None, None), (154.2, None, None), (137.1, None, None), (119.3, None, None), (112.0, None, None), (106.7, None, None), (103.6, None, None), (55.5, None, None), (-2.1, None, None)] | 14 | 9 | 9 |
10.1021_acs.orglett.0c02582 | O(C)c1ccc(C(CBr)OC)cc1 | 1 | 1 | [0.15105939 0.17402344 0.31785987 0.23652344] | [0.14691699 0.14960938 0.85278131 0.39179688] | 1H NMR | 500 MHz | CDCl3 | 7.24 (d, J = 8.0 Hz, 2H), 6.91 (d, J = 8.0 Hz, 2H), 4.36-4.33 (m, 1H), 3.81 (s, 3H), 3.54-3.51 (m, 1H), 3.45-3.43 m, 1H), 3.28 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.24, 7.24), ('d', ['8.0Hz'], '2H', 6.91, 6.91), ('m', [], '1H', 4.36, 4.33), ('s', [], '3H', 3.81, 3.81), ('m', [], '1H', 3.54, 3.51), ('s', [], '3H', 3.28, 3.28)] | 13 | 6 | 13 |
10.1021_acs.orglett.0c02582 | O(C)c1ccc(C(CBr)OC)cc1 | 1 | 1 | [0.15105939 0.17402344 0.31785987 0.23652344] | [0.14691699 0.14960938 0.85278131 0.39179688] | 13C NMR | 125 MHz | CDCl3 | 159.7, 130.9, 127.9, 114.0, 82.9, 57.0, 55.2, 36.4 | null | [(159.7, None, None), (130.9, None, None), (127.9, None, None), (114.0, None, None), (82.9, None, None), (57.0, None, None), (55.2, None, None), (36.4, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.0c02582 | COc1ccc(C(CBr)OC([2H])([2H])[2H])cc1 | 1 | 1 | [0.15078323 0.45546876 0.31841219 0.51796876] | [0.14691699 0.44414065 0.84836274 0.68671879] | 1H NMR | 500 MHz | CDCl3 | 7.25 (d, J = 9.0 Hz, 2H), 6.91 (d, J = 9.0 Hz, 2H), 4.35-4.33 (m, 1H), 3.82 (s, 3H), 3.55-3.51 (m, 1H), 3.45-3.42 (m, 1H) | null | [('d', ['9.0Hz'], '2H', 7.25, 7.25), ('d', ['9.0Hz'], '2H', 6.91, 6.91), ('m', [], '1H', 4.35, 4.33), ('s', [], '3H', 3.82, 3.82), ('m', [], '1H', 3.55, 3.51), ('m', [], '1H', 3.45, 3.42)] | 13 | 6 | 10 |
10.1021_acs.orglett.0c02582 | COc1ccc(C(CBr)OC([2H])([2H])[2H])cc1 | 1 | 1 | [0.15078323 0.45546876 0.31841219 0.51796876] | [0.14691699 0.44414065 0.84836274 0.68671879] | 13C NMR | 125 MHz | CDCl3 | 159.7, 131.0, 128.0, 114.0, 82.8, 64.72, 55.26, 36.49 | null | [(159.7, None, None), (131.0, None, None), (128.0, None, None), (114.0, None, None), (82.8, None, None), (64.72, None, None), (55.26, None, None), (36.49, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.0c02582 | C(C(=O)OCC)C(=O)OCC | 1 | 1 | [0.15105939 0.74843751 0.2444014 0.78984378] | [0.14802163 0.73984381 0.84781045 0.88515626] | 1H NMR | 500 MHz | CDCl3 | 4.23-4.19 (m, 4H), 3.37 (s, 2H), 1.29 (t, J = 7.5 Hz, 6H) | null | [('m', [], '4H', 4.23, 4.19), ('s', [], '2H', 3.37, 3.37), ('t', ['7.5Hz'], '6H', 1.29, 1.29)] | 12 | 3 | 12 |
10.1021_acs.orglett.0c02582 | C(C(=O)OCC)C(=O)OCC | 1 | 1 | [0.15105939 0.74843751 0.2444014 0.78984378] | [0.14802163 0.73984381 0.84781045 0.88515626] | 13C NMR | 125 MHz | CDCl3 | 166.5, 61.3, 41.5, 13 | null | [(166.5, None, None), (61.3, None, None), (41.5, None, None), (13.0, None, None)] | 7 | 4 | 4 |
10.1021_acs.orglett.0c02582 | c1(SC)ccc(C(CBr)OC)cc1 | 2 | 2 | [0.15078323 0.12968751 0.31868836 0.19296875] | [0.14691699 0.12050782 0.84946742 0.33164065] | 1H NMR | 500 MHz | CDCl3 | 7.27-7.23 (m, 4H), 4.36-4.33 (m, 1H), 3.53-3.50 (m, 1H), 3.45-3.42 (m, 1H), 3.30 (s, 3H), 2.49 (s, 3H) | null | [('m', [], '4H', 7.27, 7.23), ('m', [], '1H', 4.36, 4.33), ('m', [], '1H', 3.53, 3.5), ('m', [], '1H', 3.45, 3.42), ('s', [], '3H', 3.3, 3.3), ('s', [], '3H', 2.49, 2.49)] | 13 | 6 | 13 |
10.1021_acs.orglett.0c02582 | c1(SC)ccc(C(CBr)OC)cc1 | 2 | 2 | [0.15078323 0.12968751 0.31868836 0.19296875] | [0.14691699 0.12050782 0.84946742 0.33164065] | 13C NMR | 125 MHz | CDCl3 | 139.0, 135.7, 127.2, 126.5, 83.0, 57.2, 36.1, 15.6 | null | [(139.0, None, None), (135.7, None, None), (127.2, None, None), (126.5, None, None), (83.0, None, None), (57.2, None, None), (36.1, None, None), (15.6, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.0c02582 | O(C)C(CBr)c1ccccc1 | 2 | 2 | [0.15133554 0.39218752 0.27671208 0.45390628] | [0.14636467 0.38261722 0.85333365 0.59453128] | 1H NMR | 500 MHz | CDCl3 | 7.40-7.35 (m, 2H), 7.35-7.32 (m, 3H), 4.40-4.37 (m, 1H), 3.56-3.52 (m, 1H), 3.48-3.45 (m, 1H), 3.31 (s, 3H) | null | [('m', [], '2H', 7.4, 7.35), ('m', [], '3H', 7.35, 7.32), ('m', [], '1H', 4.4, 4.37), ('m', [], '1H', 3.56, 3.52), ('m', [], '1H', 3.48, 3.45), ('s', [], '3H', 3.31, 3.31)] | 11 | 6 | 11 |
10.1021_acs.orglett.0c02582 | O(C)C(CBr)c1ccccc1 | 2 | 2 | [0.15133554 0.39218752 0.27671208 0.45390628] | [0.14636467 0.38261722 0.85333365 0.59453128] | 13C NMR | 125 MHz | CDCl3 | 139.0, 128.7, 128.5, 126.8, 83.4, 57.3, 36.3 | null | [(139.0, None, None), (128.7, None, None), (128.5, None, None), (126.8, None, None), (83.4, None, None), (57.3, None, None), (36.3, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(C)cc1 | 2 | 2 | [0.15105939 0.65546879 0.30985125 0.71875007] | [0.14636467 0.64531253 0.84946742 0.85703131] | 1H NMR | 500 MHz | CDCl3 | 7.15-7.11 (m, 4H), 4.29-4.27 (m, 1H), 3.47-3.44 (m, 1H), 3.39-3.36 (m, 1H), 3.23 (s, 3H), 2.29 (s, 3H) | null | [('m', [], '4H', 7.15, 7.11), ('m', [], '1H', 4.29, 4.27), ('m', [], '1H', 3.47, 3.44), ('m', [], '1H', 3.39, 3.36), ('s', [], '3H', 3.23, 3.23), ('s', [], '3H', 2.29, 2.29)] | 13 | 6 | 13 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(C)cc1 | 2 | 2 | [0.15105939 0.65546879 0.30985125 0.71875007] | [0.14636467 0.64531253 0.84946742 0.85703131] | 13C NMR | 125 MHz | CDCl3 | 138.4, 136.0, 129.4, 126.7, 83.2, 57.1, 36.4, 21.2 | null | [(138.4, None, None), (136.0, None, None), (129.4, None, None), (126.7, None, None), (83.2, None, None), (57.1, None, None), (36.4, None, None), (21.2, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(-c2ccccc2)cc1 | 3 | 3 | [0.15354483 0.13046875 0.30957508 0.19375001] | [0.14636467 0.12089845 0.84836274 0.36445313] | 1H NMR | 500 MHz | CDCl3 | 7.61-7.58 (m, 4H), 7.44 (t, J = 7.5 Hz, 2H), 7.39 (d, J = 8.0 Hz, 2H), 7.36 (t, J = 7.5 Hz, 1H), 4.45-4.42 (m, 1H), 3.59-3.55 (m, 1H), 3.52-4.49 (m, 1H), 3.35 (s, 3H) | null | [('m', [], '4H', 7.61, 7.58), ('t', ['7.5Hz'], '2H', 7.44, 7.44), ('d', ['8.0Hz'], '2H', 7.39, 7.39), ('t', ['7.5Hz'], '1H', 7.36, 7.36), ('m', [], '1H', 4.45, 4.42), ('m', [], '1H', 3.59, 3.55), ('m', [], '1H', 4.49, 3.52), ('s', [], '3H', 3.35, 3.35)] | 15 | 8 | 15 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(F)cc1 | 3 | 3 | [0.15354483 0.42265628 0.29880486 0.48593752] | [0.14581235 0.41484378 0.85167668 0.65976568] | 1H NMR | 500 MHz | CDCl3 | 7.32-7.26(m, 2H), 7.09-7.06 (m, 2H), 4.38-4.36 (m, 1H), 3.54-3.50(m, 1H), 3.45-3.42(m, 1H), 3.30 (s, 3H) | null | [('m', [], '2H', 7.32, 7.26), ('m', [], '2H', 7.09, 7.06), ('m', [], '1H', 4.38, 4.36), ('m', [], '1H', 3.54, 3.5), ('m', [], '1H', 3.45, 3.42), ('s', [], '3H', 3.3, 3.3)] | 10 | 5 | 10 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(F)cc1 | 3 | 3 | [0.15354483 0.42265628 0.29880486 0.48593752] | [0.14581235 0.41484378 0.85167668 0.65976568] | 13C NMR | 125 MHz | CDCl3 | 162.7(d, J = 245.4 Hz), 134.8(d, J = 3.1 Hz),128.5(d, J = 8.1 Hz), 115.6(d, J = 21.5 Hz), 82.7, 57.2, 36.1 | null | [(162.7, 'd', 245.4), (134.8, 'd', 3.1), (128.5, 'd', 8.1), (115.6, 'd', 21.5), (82.7, None, None), (57.2, None, None), (36.1, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(F)cc1 | 3 | 3 | [0.15354483 0.42265628 0.29880486 0.48593752] | [0.14581235 0.41484378 0.85167668 0.65976568] | 19F NMR | 471 MHz | CDCl3 | -113.36 | null | [(-113.36, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(Cl)cc1 | 3 | 3 | [0.15382098 0.72109376 0.3073658 0.78359376] | [0.14636467 0.71015629 0.84946742 0.85625003] | 1H NMR | 500 MHz | CDCl3 | 7.36 (d, J = 8.5 Hz, 2H), 7.27 (d, J = 8.5 Hz, 2H), 4.38-4.35(m, 1H), 3.53-3.49 (m, 1H), 3.45-3.42(m, 1H), 3.31 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.36, 7.36), ('d', ['8.5Hz'], '2H', 7.27, 7.27), ('m', [], '1H', 4.38, 4.35), ('m', [], '1H', 3.53, 3.49), ('m', [], '1H', 3.45, 3.42), ('s', [], '3H', 3.31, 3.31)] | 10 | 5 | 10 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(Cl)cc1 | 3 | 3 | [0.15382098 0.72109376 0.3073658 0.78359376] | [0.14636467 0.71015629 0.84946742 0.85625003] | 13C NMR | 125 MHz | CDCl3 | 137.5, 134.3, 128.9, 128.2, 82.7, 57.3, 35.9 | null | [(137.5, None, None), (134.3, None, None), (128.9, None, None), (128.2, None, None), (82.7, None, None), (57.3, None, None), (35.9, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(Br)cc1 | 4 | 4 | [0.15326867 0.19726564 0.3073658 0.26054689] | [0.1474693 0.18632814 0.84836274 0.39765626] | 1H NMR | 500 MHz | CDCl3 | 7.51 (d, J = 8.0 Hz, 2H), 7.21 (d, J = 8.0 Hz, 2H), 4.36-4.34 (m, 1H), 3.52-3.49 (m, 1H), 3.45-3.41 (m, 1H), 3.31 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.51, 7.51), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('m', [], '1H', 4.36, 4.34), ('m', [], '1H', 3.52, 3.49), ('m', [], '1H', 3.45, 3.41), ('s', [], '3H', 3.31, 3.31)] | 10 | 5 | 10 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(Br)cc1 | 4 | 4 | [0.15326867 0.19726564 0.3073658 0.26054689] | [0.1474693 0.18632814 0.84836274 0.39765626] | 13C NMR | 125 MHz | CDCl3 | 138.1, 131.8, 128.5, 122.5, 82.7, 57.3, 35.8 | null | [(138.1, None, None), (131.8, None, None), (128.5, None, None), (122.5, None, None), (82.7, None, None), (57.3, None, None), (35.8, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.0c02582 | C(F)(F)(F)c1ccc(C(CBr)OC)cc1 | 4 | 4 | [0.16431506 0.46015626 0.32559235 0.52578126] | [0.1474693 0.44843751 0.84836274 0.69296881] | 1H NMR | 500 MHz | CDCl3 | 7.66 (d, J = 8.0 Hz, 2H), 7.47 (d, J = 8.0 Hz, 2H), 4.67-4.44 (m, 1H), 3.55-3.52 (m, 1H), 3.49-3.46 (m, 1H), 3.34 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.66, 7.66), ('d', ['8.0Hz'], '2H', 7.47, 7.47), ('m', [], '1H', 4.67, 4.44), ('m', [], '1H', 3.55, 3.52), ('m', [], '1H', 3.49, 3.46), ('s', [], '3H', 3.34, 3.34)] | 10 | 5 | 10 |
10.1021_acs.orglett.0c02582 | C(F)(F)(F)c1ccc(C(CBr)OC)cc1 | 4 | 4 | [0.16431506 0.46015626 0.32559235 0.52578126] | [0.1474693 0.44843751 0.84836274 0.69296881] | 13C NMR | 125 MHz | CDCl3 | 143.1, 130.7(q, J = 32.4 Hz), 127.2, 125.7(q, J = 3.8 Hz), 125.0, 82.7, 57.5, 35.6 | null | [(143.1, None, None), (130.7, 'q', 32.4), (127.2, None, None), (125.7, 'q', 3.8), (125.0, None, None), (82.7, None, None), (57.5, None, None), (35.6, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.0c02582 | C(F)(F)(F)c1ccc(C(CBr)OC)cc1 | 4 | 4 | [0.16431506 0.46015626 0.32559235 0.52578126] | [0.1474693 0.44843751 0.84836274 0.69296881] | 19F NMR | 471 MHz | CDCl3 | -62.59 | null | [(-62.59, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.0c02582 | O(C)c1cccc(C(CBr)OC)c1 | 4 | 4 | [0.17370449 0.74375006 0.29328166 0.82500003] | [0.14526003 0.74296878 0.84836274 0.88906251] | 1H NMR | 500 MHz | CDCl3 | 7.31-7.26 (m, 1H), 6.91-6.87 (m, 3H), 4.44-4.35 (m, 1H), 3.82 (s, 3H), 3.54-3.50 (m, 1H), 3.48-3.45 (m, 1H), 3.32 (s, 3H) | null | [('m', [], '1H', 7.31, 7.26), ('m', [], '3H', 6.91, 6.87), ('m', [], '1H', 4.44, 4.35), ('s', [], '3H', 3.82, 3.82), ('m', [], '1H', 3.54, 3.5), ('m', [], '1H', 3.48, 3.45), ('s', [], '3H', 3.32, 3.32)] | 13 | 8 | 13 |
10.1021_acs.orglett.0c02582 | O(C)c1ccccc1C(CBr)OC | 5 | 5 | [0.17784689 0.22148439 0.29659558 0.28554689] | [0.31150819 0.21875002 0.84836274 0.29843752] | 1H NMR | 500 MHz | CDCl3 | 7.40-7.38(m, 1H), 7.32-7.26(m, 1H), 7.02-7.99 (m, 1H), 6.90-6.88 (m, 1H), 4.84-4.82 (m, 1H), 3.85 (s, 3H), 3.62-3.59 (m, 1H), 3.45-3.41 (m, 1H), 3.36 (s, 3H) | null | [('m', [], '1H', 7.4, 7.38), ('m', [], '1H', 7.32, 7.26), ('m', [], '1H', 7.99, 7.02), ('m', [], '1H', 6.9, 6.88), ('m', [], '1H', 4.84, 4.82), ('s', [], '3H', 3.85, 3.85), ('m', [], '1H', 3.62, 3.59), ('m', [], '1H', 3.45, 3.41), ('s', [], '3H', 3.36, 3.36)] | 13 | 8 | 13 |
10.1021_acs.orglett.0c02582 | O(C)c1ccccc1C(CBr)OC | 5 | 5 | [0.17784689 0.22148439 0.29659558 0.28554689] | [0.31150819 0.21875002 0.84836274 0.29843752] | 13C NMR | 125 MHz | CDCl3 | 156.9, 129.2, 126.7, 120.7, 110.3, 77.4, 57.6, 55.3, 36.0 | null | [(156.9, None, None), (129.2, None, None), (126.7, None, None), (120.7, None, None), (110.3, None, None), (77.4, None, None), (57.6, None, None), (55.3, None, None), (36.0, None, None)] | 10 | 10 | 9 |
10.1021_acs.orglett.0c02582 | COc1ccc(C(CBr)OC)c(OC)c1 | 5 | 5 | [0.15354483 0.51718752 0.32117378 0.58125004] | [0.14802163 0.51406251 0.84836274 0.75781257] | 1H NMR | 500 MHz | CDCl3 | 7.27 (d, J = 8.5 Hz, 1H), 6.53-6.51 (m, 1H), 6.46 (d, J = 2.0 Hz, 1H), 4.76-4.74 (m, 1H), 3.82 (s, 6H), 3.58-3.55 (m, 1H), 3.44-3.40 (m, 1H), 3.34 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 7.27, 7.27), ('m', [], '1H', 6.53, 6.51), ('d', ['2.0Hz'], '1H', 6.46, 6.46), ('m', [], '1H', 4.76, 4.74), ('s', [], '6H', 3.82, 3.82), ('m', [], '1H', 3.58, 3.55), ('m', [], '1H', 3.44, 3.4), ('s', [], '3H', 3.34, 3.34)] | 15 | 8 | 15 |
10.1021_acs.orglett.0c02582 | O(C)C(CBr)c1ccc2c(c1)OCCO2 | 5 | 5 | [0.16238193 0.81250007 0.32365924 0.87500007] | [0.33801954 0.80937503 0.84836274 0.88906251] | 1H NMR | 500 MHz | CDCl3 | 6.87-6.84 (m, 2H), 6.78 (d, J = 8.0 Hz, 1H), 4.27-4.24 (m, 5H), 3.51-3.47 (m, 1H), 3.44-3.40 (m, 1H), 3.29 (s, 3H) | null | [('m', [], '2H', 6.87, 6.84), ('d', ['8.0Hz'], '1H', 6.78, 6.78), ('m', [], '5H', 4.27, 4.24), ('m', [], '1H', 3.51, 3.47), ('m', [], '1H', 3.44, 3.4), ('s', [], '3H', 3.29, 3.29)] | 13 | 8 | 13 |
10.1021_acs.orglett.0c02582 | O(C)C(CBr)c1ccc2c(c1)OCCO2 | 5 | 5 | [0.16238193 0.81250007 0.32365924 0.87500007] | [0.33801954 0.80937503 0.84836274 0.88906251] | 13C NMR | 125 MHz | CDCl3 | 143.7, 143.6, 132.2, 119.8, 117.4, 115.5, 82.9, 64.3, 57.1, 36.3 | null | [(143.7, None, None), (143.6, None, None), (132.2, None, None), (119.8, None, None), (117.4, None, None), (115.5, None, None), (82.9, None, None), (64.3, None, None), (57.1, None, None), (36.3, None, None)] | 11 | 11 | 10 |
10.1021_acs.orglett.0c02582 | O(C)C(CBr)c1cc2c(cc1Br)OCO2 | 6 | 6 | [0.16514353 0.28671877 0.31979298 0.34960941] | [0.14691699 0.28476565 0.84836274 0.52890627] | 1H NMR | 500 MHz | CDCl3 | 7.00 (s, 1H), 6.95 (s, 1H), 6.01-5.99 (m, 2H), 4.74-4.72 (m, 1H), 3.56-3.53 (m, 1H), 3.39-3.35 (m, 1H), 3.34 (s, 3H) | null | [('s', [], '1H', 7.0, 7.0), ('s', [], '1H', 6.95, 6.95), ('m', [], '2H', 6.01, 5.99), ('m', [], '1H', 4.74, 4.72), ('m', [], '1H', 3.56, 3.53), ('m', [], '1H', 3.39, 3.35), ('s', [], '3H', 3.34, 3.34)] | 10 | 6 | 10 |
10.1021_acs.orglett.0c02582 | O(C)C(CBr)c1cc2c(cc1Br)OCO2 | 6 | 6 | [0.16514353 0.28671877 0.31979298 0.34960941] | [0.14691699 0.28476565 0.84836274 0.52890627] | 13C NMR | 125 MHz | CDCl3 | 148.4, 147.9, 131.4, 113.6, 112.8, 107.3, 101.9, 81.6, 57.5, 35.0 | null | [(148.4, None, None), (147.9, None, None), (131.4, None, None), (113.6, None, None), (112.8, None, None), (107.3, None, None), (101.9, None, None), (81.6, None, None), (57.5, None, None), (35.0, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc2ccccc2c1 | 6 | 6 | [0.16983825 0.57968752 0.32973474 0.63906251] | [0.14802163 0.57890628 0.84836274 0.82421882] | 1H NMR | 500 MHz | CDCl3 | 7.88-7.85 (m, 3H), 7.80 (s, 1H), 7.53-7.49 (m, 2H), 7.45-7.43 (m, 1H), 4.57-4.54 (m, 1H), 3.65-3.61 (m, 1H), 3.56-3.53 (m, 1H), 3.36 (s, 3H) | null | [('m', [], '3H', 7.88, 7.85), ('s', [], '1H', 7.8, 7.8), ('m', [], '2H', 7.53, 7.49), ('m', [], '1H', 7.45, 7.43), ('m', [], '1H', 4.57, 4.54), ('m', [], '1H', 3.65, 3.61), ('m', [], '1H', 3.56, 3.53), ('s', [], '3H', 3.36, 3.36)] | 13 | 10 | 13 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc2ccccc2c1 | 6 | 6 | [0.16983825 0.57968752 0.32973474 0.63906251] | [0.14802163 0.57890628 0.84836274 0.82421882] | 13C NMR | 125 MHz | CDCl3 | 136.4, 133.5, 133.2, 128.7, 128.0, 127.8, 126.4(2 C), 126.3, 124.0, 83.6, 57.4, 36.1 | null | [(136.4, None, None), (133.5, None, None), (133.2, None, None), (128.7, None, None), (128.0, None, None), (127.8, None, None), (126.4, None, None), (126.3, None, None), (124.0, None, None), (83.6, None, None), (57.4, None, None), (36.1, None, None)] | 13 | 13 | 12 |
10.1021_acs.orglett.0c02582 | C(CBr)(OC)c1sccc1C | 7 | 7 | [0.16873361 0.12265625 0.28389222 0.18535157] | [0.29990949 0.12070313 0.84781045 0.20000001] | 1H NMR | 500 MHz | CDCl3 | 7.22 (d, J = 5.0 Hz, 1H), 6.82 (d, J = 5.0 Hz, 1H), 4.71-4.68 (m, 1H), 3.64-3.60 (m, 1H), 3.48-3.45 (m, 1H), 3.34 (s, 3H), 2.25 (s, 3H) | null | [('d', ['5.0Hz'], '1H', 7.22, 7.22), ('d', ['5.0Hz'], '1H', 6.82, 6.82), ('m', [], '1H', 4.71, 4.68), ('m', [], '1H', 3.64, 3.6), ('m', [], '1H', 3.48, 3.45), ('s', [], '3H', 3.34, 3.34), ('s', [], '3H', 2.25, 2.25)] | 11 | 6 | 11 |
10.1021_acs.orglett.0c02582 | C(CBr)(OC)c1sccc1C | 7 | 7 | [0.16873361 0.12265625 0.28389222 0.18535157] | [0.29990949 0.12070313 0.84781045 0.20000001] | 13C NMR | 125 MHz | CDCl3 | 135.9, 135.9, 130.1, 124.3, 77.47, 57.2, 35.5, 13.9 | null | [(135.9, None, None), (135.9, None, None), (130.1, None, None), (124.3, None, None), (77.47, None, None), (57.2, None, None), (35.5, None, None), (13.9, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.0c02582 | O(C)c1ccc(C(/C=C/CBr)OC)cc1 | 7 | 7 | [0.15105939 0.42421876 0.34160962 0.48828129] | [0.14802163 0.41484378 0.84836274 0.66015625] | 1H NMR | 500 MHz | CDCl3 | 7.22 (d, J = 8.5 Hz, 2H), 6.89 (d, J = 8.5 Hz, 2H), 5.96-5.90 (m, 1H), 5.88-5.83 (m, 1H), 4.61 (d, J = 6.0 Hz, 1H), 3.96-3.94 (m, 2H), 3.80 (s, 3H), 3.29 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.22, 7.22), ('d', ['8.5Hz'], '2H', 6.89, 6.89), ('m', [], '1H', 5.96, 5.9), ('m', [], '1H', 5.88, 5.83), ('d', ['6.0Hz'], '1H', 4.61, 4.61), ('m', [], '2H', 3.96, 3.94), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 3.29, 3.29)] | 15 | 8 | 15 |
10.1021_acs.orglett.0c02582 | O(C)c1ccc(C(/C=C/CBr)OC)cc1 | 7 | 7 | [0.15105939 0.42421876 0.34160962 0.48828129] | [0.14802163 0.41484378 0.84836274 0.66015625] | 13C NMR | 125 MHz | CDCl3 | 159.3, 135.7, 132.2, 128.1, 127.9, 127.5, 114.0, 113.9, 82.4, 56.3, 55.3, 32.0 | null | [(159.3, None, None), (135.7, None, None), (132.2, None, None), (128.1, None, None), (127.9, None, None), (127.5, None, None), (114.0, None, None), (113.9, None, None), (82.4, None, None), (56.3, None, None), (55.3, None, None), (32.0, None, None)] | 12 | 10 | 12 |
10.1021_acs.orglett.0c02582 | c1(-c2ccc(CC(CBr)OC)cc2)ccccc1 | 7 | 7 | [0.15050707 0.71484382 0.32752546 0.75703129] | [0.1474693 0.71015629 0.84836274 0.88828131] | 1H NMR | 500 MHz | CDCl3 | 7.58 (d, J = 7.5 Hz, 2H), 7.54 (d, J = 7.5 Hz, 2H), 7.44 (t, J = 8.0 Hz, 2H), 7.35-7.31 (m, 3H), 3.63-3.58 (m, 1H), 3.49-3.46 (m, 1H), 3.43 (s, 3H), 3.40-3.37 (m, 1H), 2.98 (d, J = 6.5 Hz, 2H) | null | [('d', ['7.5Hz'], '2H', 7.58, 7.58), ('d', ['7.5Hz'], '2H', 7.54, 7.54), ('t', ['8.0Hz'], '2H', 7.44, 7.44), ('m', [], '3H', 7.35, 7.31), ('m', [], '1H', 3.63, 3.58), ('m', [], '1H', 3.49, 3.46), ('s', [], '3H', 3.43, 3.43), ('m', [], '1H', 3.4, 3.37), ('d', ['6.5Hz'], '2H', 2.98, 2.98)] | 17 | 9 | 17 |
10.1021_acs.orglett.0c02582 | c1(-c2ccc(CC(CBr)OC)cc2)ccccc1 | 7 | 7 | [0.15050707 0.71484382 0.32752546 0.75703129] | [0.1474693 0.71015629 0.84836274 0.88828131] | 13C NMR | 125 MHz | CDCl3 | 140.8, 139.5, 136.5, 129.9, 128.7, 127.2, 127.0, 81.0, 57.5, 38.3, 34.0 | null | [(140.8, None, None), (139.5, None, None), (136.5, None, None), (129.9, None, None), (128.7, None, None), (127.2, None, None), (127.0, None, None), (81.0, None, None), (57.5, None, None), (38.3, None, None), (34.0, None, None)] | 16 | 12 | 11 |
10.1021_acs.orglett.0c02582 | O(C)C(CBr)(c1ccccc1)c1ccccc1 | 8 | 8 | [0.1557541 0.46640627 0.29825254 0.58046876] | [0.31509827 0.44843751 0.84946742 0.59375004] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.35 (m, 4H), 7.32-7.29 (m, 4H), 7.26-7.23 (m, 2H), 4.24 (s, 2H), 3.16 (s, 3H) | null | [('m', [], '4H', 7.37, 7.35), ('m', [], '4H', 7.32, 7.29), ('m', [], '2H', 7.26, 7.23), ('s', [], '2H', 4.24, 4.24), ('s', [], '3H', 3.16, 3.16)] | 15 | 5 | 15 |
10.1021_acs.orglett.0c02582 | O(C)C(CBr)(c1ccccc1)c1ccccc1 | 8 | 8 | [0.1557541 0.46640627 0.29825254 0.58046876] | [0.31509827 0.44843751 0.84946742 0.59375004] | 13C NMR | 125 MHz | CDCl3 | 142.7, 128.1, 127.4, 127.0, 81.2 , 50.6, 38.6 | null | [(142.7, None, None), (128.1, None, None), (127.4, None, None), (127.0, None, None), (81.2, None, None), (50.6, None, None), (38.6, None, None)] | 15 | 7 | 7 |
10.1021_acs.orglett.0c02582 | O(C)C(CBr)(c1ccc(F)cc1)c1ccc(F)cc1 | 8 | 8 | [0.15105939 0.71640631 0.29521478 0.82968756] | [0.31040356 0.71015629 0.84836274 0.82421882] | 1H NMR | 500 MHz | CDCl3 | 7.33-7.30 (m, 4H), 7.02-7.99 (m, 4H), 4.17 (s, 2H), 3.13 (s, 3H) | null | [('m', [], '4H', 7.33, 7.3), ('m', [], '4H', 7.99, 7.02), ('s', [], '2H', 4.17, 4.17), ('s', [], '3H', 3.13, 3.13)] | 13 | 4 | 13 |
10.1021_acs.orglett.0c02582 | O(C)C(CBr)(c1ccc(F)cc1)c1ccc(F)cc1 | 8 | 8 | [0.15105939 0.71640631 0.29521478 0.82968756] | [0.31040356 0.71015629 0.84836274 0.82421882] | 13C NMR | 125 MHz | CDCl3 | 161.9 (d, J = 245.5 Hz), 138.3(d, J = 3.3 Hz), 128.8(d, J = 8.0 Hz), 115.0(d, J = 21.3 Hz), 80.5, 50.5, 38.3 | null | [(161.9, 'd', 245.5), (138.3, 'd', 3.3), (128.8, 'd', 8.0), (115.0, 'd', 21.3), (80.5, None, None), (50.5, None, None), (38.3, None, None)] | 15 | 7 | 7 |
10.1021_acs.orglett.0c02582 | O(C)C(CBr)(c1ccc(F)cc1)c1ccc(F)cc1 | 8 | 8 | [0.15105939 0.71640631 0.29521478 0.82968756] | [0.31040356 0.71015629 0.84836274 0.82421882] | 19F NMR | 471 MHz | CDCl3 | -114.54 | null | [(-114.54, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.0c02582 | COC(CBr)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 9 | 9 | [0.16072498 0.19365235 0.31371747 0.30703126] | [0.14857395 0.18613282 0.84836274 0.39726565] | 1H NMR | 500 MHz | CDCl3 | 7.30-7.25 (m, 8H), 4.15 (s, 2H), 3.14 (s, 3H) | null | [('m', [], '8H', 7.3, 7.25), ('s', [], '2H', 4.15, 4.15), ('s', [], '3H', 3.14, 3.14)] | 13 | 4 | 13 |
10.1021_acs.orglett.0c02582 | COC(CBr)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 9 | 9 | [0.16072498 0.19365235 0.31371747 0.30703126] | [0.14857395 0.18613282 0.84836274 0.39726565] | 13C NMR | 125 MHz | CDCl3 | 140.9, 133.6, 128.4(2 C), 80.6, 50.6, 37.6 | null | [(140.9, None, None), (133.6, None, None), (128.4, None, None), (80.6, None, None), (50.6, None, None), (37.6, None, None)] | 15 | 7 | 6 |
10.1021_acs.orglett.0c02582 | C(F)(F)(F)c1ccc(C(CBr)(OC)c2ccccc2)cc1 | 9 | 9 | [0.1516117 0.45468752 0.31288899 0.57187502] | [0.1474693 0.44921879 0.84781045 0.74296878] | 1H NMR | 500 MHz | CDCl3 | 7.56 (d, J = 8.5 Hz, 2H), 7.49 (d, J = 8.5 Hz, 2H), 7.34 (d, J = 4.0 Hz, 4H), 7.30-7.28 (m 1H), 4.28 (d, J = 11.5 Hz, 1H), 4.20 (d, J = 11.5 Hz, 1H), 3.18 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.56, 7.56), ('d', ['8.5Hz'], '2H', 7.49, 7.49), ('d', ['4.0Hz'], '4H', 7.34, 7.34), ('m', [], '1H', 7.3, 7.28), ('d', ['11.5Hz'], '1H', 4.28, 4.28), ('d', ['11.5Hz'], '1H', 4.2, 4.2), ('s', [], '3H', 3.18, 3.18)] | 14 | 7 | 14 |
10.1021_acs.orglett.0c02582 | C(F)(F)(F)c1ccc(C(CBr)(OC)c2ccccc2)cc1 | 9 | 9 | [0.1516117 0.45468752 0.31288899 0.57187502] | [0.1474693 0.44921879 0.84781045 0.74296878] | 13C NMR | 125 MHz | CDCl3 | 147.3, 141.5, 129.4(q, J = 32.0 Hz), 128.4, 128.0, 127.2, 127.1, 125.0(q, J = 3.8 Hz), 123.0, 81.0, 50.6, 37.7 | null | [(147.3, None, None), (141.5, None, None), (129.4, 'q', 32.0), (128.4, None, None), (128.0, None, None), (127.2, None, None), (127.1, None, None), (125.0, 'q', 3.8), (123.0, None, None), (81.0, None, None), (50.6, None, None), (37.7, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.0c02582 | C(F)(F)(F)c1ccc(C(CBr)(OC)c2ccccc2)cc1 | 9 | 9 | [0.1516117 0.45468752 0.31288899 0.57187502] | [0.1474693 0.44921879 0.84781045 0.74296878] | 19F NMR | 471 MHz | CDCl3 | -62.48 | null | [(-62.48, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.0c02582 | CCCCC(CBr)(OC)c1ccccc1 | 10 | 10 | [0.17204752 0.28652345 0.27339817 0.33574222] | [0.1474693 0.28515627 0.84836274 0.52890627] | 1H NMR | 500 MHz | CDCl3 | 7.38-7.34 (m, 4H), 7.31-7.21 (m, 1H), 3.81-3.73 (m, 2H), 3.15 (s, 3H), 2.05-1.99 (m, 1H), 1.93-1.87 (m, 1H), 1.30-1.25 (m, 2H), 1.16-1.08 (m, 2H), 0.86 (t, J = 7.5 Hz, 3H) | null | [('m', [], '4H', 7.38, 7.34), ('m', [], '1H', 7.31, 7.21), ('m', [], '2H', 3.81, 3.73), ('s', [], '3H', 3.15, 3.15), ('m', [], '1H', 2.05, 1.99), ('m', [], '1H', 1.93, 1.87), ('m', [], '2H', 1.3, 1.25), ('m', [], '2H', 1.16, 1.08), ('t', ['7.5Hz'], '3H', 0.86, 0.86)] | 19 | 9 | 19 |
10.1021_acs.orglett.0c02582 | CCCCC(CBr)(OC)c1ccccc1 | 10 | 10 | [0.17204752 0.28652345 0.27339817 0.33574222] | [0.1474693 0.28515627 0.84836274 0.52890627] | 13C NMR | 125 MHz | CDCl3 | 141.4, 128.2, 127.4, 126.5, 79.7, 50.2, 38.0, 35.6, 25.2, 22.8, 13.9 | null | [(141.4, None, None), (128.2, None, None), (127.4, None, None), (126.5, None, None), (79.7, None, None), (50.2, None, None), (38.0, None, None), (35.6, None, None), (25.2, None, None), (22.8, None, None), (13.9, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.0c02582 | BrCC(OC)(c1ccccc1)c1ccccc1 | 10 | 10 | [0.16514353 0.58046876 0.2573809 0.63671875] | [0.1474693 0.57968752 0.84781045 0.82343754] | 1H NMR | 500 MHz | CDCl3 | 7.31-7.26 (m, 4H), 7.23-7.20 (m, 1H), 3.93 (d, J = 11.0 Hz, 1H), 3.70 (d, J = 11.0 Hz, 1H), 3.17 (s, 3H), 1.38-1.32 (m, 1H), 0.48-0.44 (m, 1H), 0.37-0.30 (m, 2H), 0.17-0.13 (m, 1H) | null | [('m', [], '4H', 7.31, 7.26), ('m', [], '1H', 7.23, 7.2), ('d', ['11.0Hz'], '1H', 3.93, 3.93), ('d', ['11.0Hz'], '1H', 3.7, 3.7), ('s', [], '3H', 3.17, 3.17), ('m', [], '1H', 1.38, 1.32), ('m', [], '1H', 0.48, 0.44), ('m', [], '2H', 0.37, 0.3), ('m', [], '1H', 0.17, 0.13)] | 15 | 5 | 15 |
10.1021_acs.orglett.0c02582 | BrCC(OC)(c1ccccc1)c1ccccc1 | 10 | 10 | [0.16514353 0.58046876 0.2573809 0.63671875] | [0.1474693 0.57968752 0.84781045 0.82343754] | 13C NMR | 125 MHz | CDCl3 | 139.4, 128.0, 127.5, 127.2, 79.1, 50.8, 38.2, 19.1, 2.1, 1.2 | null | [(139.4, None, None), (128.0, None, None), (127.5, None, None), (127.2, None, None), (79.1, None, None), (50.8, None, None), (38.2, None, None), (19.1, None, None), (2.1, None, None), (1.2, None, None)] | 15 | 7 | 10 |
10.1021_acs.orglett.0c02582 | COc1ccc(C#CC(C)(CBr)OC)cc1 | 11 | 11 | [0.16486737 0.15683594 0.3753011 0.23144533] | [0.14802163 0.15312501 0.84836274 0.3980469 ] | 1H NMR | 500 MHz | CDCl3 | 7.39 (d, J = 8.5 Hz, 2H), 6.85 (d, J = 8.5 Hz, 2H), 3.82 (s, 3H), 3.71 (d, J = 11.0 Hz, 1H), 3.57 (d, J = 11.0 Hz, 1H), 3.45 (s, 3H), 1.63 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.39, 7.39), ('d', ['8.5Hz'], '2H', 6.85, 6.85), ('s', [], '3H', 3.82, 3.82), ('d', ['11.0Hz'], '1H', 3.71, 3.71), ('d', ['11.0Hz'], '1H', 3.57, 3.57), ('s', [], '3H', 3.45, 3.45), ('s', [], '3H', 1.63, 1.63)] | 15 | 6 | 15 |
10.1021_acs.orglett.0c02582 | COc1ccc(C#CC(C)(CBr)OC)cc1 | 11 | 11 | [0.16486737 0.15683594 0.3753011 0.23144533] | [0.14802163 0.15312501 0.84836274 0.3980469 ] | 13C NMR | 125 MHz | CDCl3 | 159.9, 133.3, 129.5, 113.9, 86.9, 85.3, 72.4, 55.3, 52.0, 39.3, 25.3 | null | [(159.9, None, None), (133.3, None, None), (129.5, None, None), (113.9, None, None), (86.9, None, None), (85.3, None, None), (72.4, None, None), (55.3, None, None), (52.0, None, None), (39.3, None, None), (25.3, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.0c02582 | COC1(CBr)CCCc2ccccc21 | 11 | 11 | [0.1557541 0.45000003 0.2717412 0.51718752] | [0.14249844 0.44843751 0.84836274 0.69101568] | 13C NMR | 125 MHz | CDCl3 | 139.1, 136.0, 129.1, 128.0, 126.8, 126.3, 76.9, 50.8, 42.6, 29.5, 28.3, 20.4 | null | [(139.1, None, None), (136.0, None, None), (129.1, None, None), (128.0, None, None), (126.8, None, None), (126.3, None, None), (76.9, None, None), (50.8, None, None), (42.6, None, None), (29.5, None, None), (28.3, None, None), (20.4, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.0c02582 | CCC1CCC(C2CCC(CBr)(OC)CC2)CC1 | 11 | 11 | [0.15133554 0.75078128 0.35403681 0.82578131] | [0.1474693 0.74257814 0.84836274 0.88906251] | 1H NMR | 500 MHz | CDCl3 | 3.59 (s, 2H), 3.24 (s, 3H), 1.96-1.93 (m, 2H), 1.78-1.72 (m, 6H), 1.55-1.50 (m, 2H), 1.22-1.16 (m, 2H), 1.08-1.04 (m, 4H), 0.97-0.90 (m, 2H), 0.90-0.82 (m, 6H) | null | [('s', [], '2H', 3.59, 3.59), ('s', [], '3H', 3.24, 3.24), ('m', [], '2H', 1.96, 1.93), ('m', [], '6H', 1.78, 1.72), ('m', [], '2H', 1.55, 1.5), ('m', [], '2H', 1.22, 1.16), ('m', [], '4H', 1.08, 1.04), ('m', [], '2H', 0.97, 0.9), ('m', [], '6H', 0.9, 0.82)] | 29 | 11 | 29 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1 | 14 | 14 | [0.16928593 0.1279297 0.40954492 0.19941407] | [0.14857395 0.12070313 0.84781045 0.3980469 ] | 1H NMR | 500 MHz | CDCl3 | 7.33 (d, J = 8.5 Hz, 2H), 7.07 (d, J = 8.5 Hz, 2H), 4.40-4.37 (m, 1H), 3.53-3.49 (m, 1H), 3.46-3.43 (m, 1H), 3.31 (s, 3H), 2.09 (s, 3H), 2.05 (s, 6H), 1.77 (s, 6H) | null | [('d', ['8.5Hz'], '2H', 7.33, 7.33), ('d', ['8.5Hz'], '2H', 7.07, 7.07), ('m', [], '1H', 4.4, 4.37), ('m', [], '1H', 3.53, 3.49), ('m', [], '1H', 3.46, 3.43), ('s', [], '3H', 3.31, 3.31), ('s', [], '3H', 2.09, 2.09), ('s', [], '6H', 2.05, 2.05), ('s', [], '6H', 1.77, 1.77)] | 25 | 8 | 25 |
10.1021_acs.orglett.0c02582 | COC(CBr)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1 | 14 | 14 | [0.16928593 0.1279297 0.40954492 0.19941407] | [0.14857395 0.12070313 0.84781045 0.3980469 ] | 13C NMR | 125 MHz | CDCl3 | 176.1, 151.2, 136.2, 127.7, 121.8, 82.9, 57.3, 41.0, 38.7, 36.4, 36.2, 27.9 | null | [(176.1, None, None), (151.2, None, None), (136.2, None, None), (127.7, None, None), (121.8, None, None), (82.9, None, None), (57.3, None, None), (41.0, None, None), (38.7, None, None), (36.4, None, None), (36.2, None, None), (27.9, None, None)] | 20 | 12 | 12 |
10.1021_acs.orglett.0c02582 | BrCC1CCCN1S(=O)(=O)c1ccc(C)cc1 | 16 | 16 | [0.16293426 0.45078127 0.25158153 0.50078128] | [0.14857395 0.44921879 0.84781045 0.68984376] | 1H NMR | 500 MHz | CDCl3 | 7.73 (d, J = 8.0 Hz, 2H), 7.34 (d, J = 8.0 Hz, 2H), 3.85-3.80 (m, 1H), 3.79-3.76 (m, 1H), 3.50-3.46 (m, 1H), 3.36 (t, J = 9.5 Hz, 1H), 3.17-3.12 (m, 1H), 2.44 (s, 3H), 1.97-1.92 (m, 1H), 1.89-1.81 (m, 1H), 1.77-1.70 (m, 1H), 1.59-1.52 (m, 1H) | null | [('d', ['8.0Hz'], '2H', 7.73, 7.73), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('m', [], '1H', 3.85, 3.8), ('m', [], '1H', 3.79, 3.76), ('m', [], '1H', 3.5, 3.46), ('t', ['9.5Hz'], '1H', 3.36, 3.36), ('m', [], '1H', 3.17, 3.12), ('s', [], '3H', 2.44, 2.44), ('m', [], '1H', 1.97, 1.92), ('m', [], '1H', 1.89, 1.81), ('m', [], ... | 16 | 8 | 16 |
10.1021_acs.orglett.0c02582 | BrCC1CCCN1S(=O)(=O)c1ccc(C)cc1 | 16 | 16 | [0.16293426 0.45078127 0.25158153 0.50078128] | [0.14857395 0.44921879 0.84781045 0.68984376] | 13C NMR | 125 MHz | CDCl3 | 143.8, 133.9, 129.8, 127.5, 60.3, 49.8, 36.0, 30.2, 23.7, 21.5 | null | [(143.8, None, None), (133.9, None, None), (129.8, None, None), (127.5, None, None), (60.3, None, None), (49.8, None, None), (36.0, None, None), (30.2, None, None), (23.7, None, None), (21.5, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.0c02582 | CCCCOC(CBr)c1ccc(OC)cc1 | 16 | 16 | [0.15133554 0.74609382 0.3004618 0.81250007] | [0.31399364 0.74296878 0.84836274 0.82343754] | 1H NMR | 500 MHz | CDCl3 | 7.25 (t, J = 8.5 Hz, 2H), 6.90 (d, J = 8.5 Hz, 2H), 4.42-4.40 (m, 1H), 3.81 (s, 3H), 3.54-3.50 (m, 1H), 3.43-3.31 (m, 3H), 1.59-1.54 (m, 2H), 1.41-1.36 (m, 2H), 0.89 (t, J = 7.5 Hz, 3H) | null | [('t', ['8.5Hz'], '2H', 7.25, 7.25), ('d', ['8.5Hz'], '2H', 6.9, 6.9), ('m', [], '1H', 4.42, 4.4), ('s', [], '3H', 3.81, 3.81), ('m', [], '1H', 3.54, 3.5), ('m', [], '3H', 3.43, 3.31), ('m', [], '2H', 1.59, 1.54), ('m', [], '2H', 1.41, 1.36), ('t', ['7.5Hz'], '3H', 0.89, 0.89)] | 19 | 9 | 19 |
10.1021_acs.orglett.0c02582 | CCCCOC(CBr)c1ccc(OC)cc1 | 16 | 16 | [0.15133554 0.74609382 0.3004618 0.81250007] | [0.31399364 0.74296878 0.84836274 0.82343754] | 13C NMR | 125 MHz | CDCl3 | 159.6, 131.8, 127.9, 113.9, 81.3, 69.2, 55.3, 36.8, 31.8, 19.3, 13.9 | null | [(159.6, None, None), (131.8, None, None), (127.9, None, None), (113.9, None, None), (81.3, None, None), (69.2, None, None), (55.3, None, None), (36.8, None, None), (31.8, None, None), (19.3, None, None), (13.9, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.0c02582 | c1(COC(CBr)c2ccc(OC)cc2)ccccc1 | 17 | 17 | [0.15133554 0.22773438 0.3004618 0.29492189] | [0.14581235 0.21875002 0.85278131 0.46328126] | 1H NMR | 500 MHz | CDCl3 | 7.36-7.32 (m, 4H), 7.30-7.28 (m, 3H), 6.92 (d, J = 8.5 Hz, 2H), 4.54-4.52 (m, 2H), 4.37-4.32 (m, 1H), 3.83 (s, 3H), 3.62-3.58 (m, 1H), 3.47-3.44 (m, 1H) | null | [('m', [], '4H', 7.36, 7.32), ('m', [], '3H', 7.3, 7.28), ('d', ['8.5Hz'], '2H', 6.92, 6.92), ('m', [], '2H', 4.54, 4.52), ('m', [], '1H', 4.37, 4.32), ('s', [], '3H', 3.83, 3.83), ('m', [], '1H', 3.62, 3.58), ('m', [], '1H', 3.47, 3.44)] | 17 | 9 | 17 |
10.1021_acs.orglett.0c02582 | c1(COC(CBr)c2ccc(OC)cc2)ccccc1 | 17 | 17 | [0.15133554 0.22773438 0.3004618 0.29492189] | [0.14581235 0.21875002 0.85278131 0.46328126] | 13C NMR | 125 MHz | CDCl3 | 159.8, 137.8, 131.1, 128.4, 128.2, 127.9, 127.7, 114.1, 80.4, 70.8, 55.3, 36.5 | null | [(159.8, None, None), (137.8, None, None), (131.1, None, None), (128.4, None, None), (128.2, None, None), (127.9, None, None), (127.7, None, None), (114.1, None, None), (80.4, None, None), (70.8, None, None), (55.3, None, None), (36.5, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.0c02582 | COc1ccc(C(CBr)OC(C)C)cc1 | 17 | 17 | [0.15105939 0.51484379 0.30101414 0.59921877] | [0.1474693 0.51406251 0.84836274 0.75781257] | 1H NMR | 500 MHz | CDCl3 | 7.27 (d, J = 8.5 Hz, 2H), 6.89 (d, J = 8.5 Hz, 2H), 4.52 (m, 1H), 3.81 (s, 3H), 3.58-3.53 (m, 1H), 3.49-3.45 (m, 1H), 3.41-3.38 (m, 1H), 1.20 (d, J = 6.0 Hz, 3H), 1.10 (d, J = 6.0 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.27, 7.27), ('d', ['8.5Hz'], '2H', 6.89, 6.89), ('m', [], '1H', 4.52, 4.52), ('s', [], '3H', 3.81, 3.81), ('m', [], '1H', 3.58, 3.53), ('m', [], '1H', 3.49, 3.45), ('m', [], '1H', 3.41, 3.38), ('d', ['6.0Hz'], '3H', 1.2, 1.2), ('d', ['6.0Hz'], '3H', 1.1, 1.1)] | 17 | 7 | 17 |
10.1021_acs.orglett.0c02582 | COc1ccc(C(CBr)OC(C)C)cc1 | 17 | 17 | [0.15105939 0.51484379 0.30101414 0.59921877] | [0.1474693 0.51406251 0.84836274 0.75781257] | 13C NMR | 125 MHz | CDCl3 | 159.5, 132.6, 127.9, 113.9, 78.9, 70.1, 55.2, 37.2, 23.2, 21.2 | null | [(159.5, None, None), (132.6, None, None), (127.9, None, None), (113.9, None, None), (78.9, None, None), (70.1, None, None), (55.2, None, None), (37.2, None, None), (23.2, None, None), (21.2, None, None)] | 12 | 9 | 10 |
10.1021_acs.orglett.0c02582 | COc1ccc(C(CBr)OC(C)(C)C)cc1 | 17 | 17 | [0.15823954 0.81015631 0.30708965 0.89453132] | [0.32227844 0.80781254 0.84836274 0.88906251] | 1H NMR | 500 MHz | CDCl3 | 7.28 (d, J = 8.5 Hz, 2H), 6.86 (d, J = 8.5 Hz, 2H), 4.65-4.63 (m, 1H), 3.80 (s, 3H), 3.42-3.34 (m, 2H), 1.16 (s, 9H) | null | [('d', ['8.5Hz'], '2H', 7.28, 7.28), ('d', ['8.5Hz'], '2H', 6.86, 6.86), ('m', [], '1H', 4.65, 4.63), ('s', [], '3H', 3.8, 3.8), ('m', [], '2H', 3.42, 3.34), ('s', [], '9H', 1.16, 1.16)] | 19 | 6 | 19 |
10.1021_acs.orglett.0c02582 | COc1ccc(C(CBr)OC(C)(C)C)cc1 | 17 | 17 | [0.15823954 0.81015631 0.30708965 0.89453132] | [0.32227844 0.80781254 0.84836274 0.88906251] | 13C NMR | 125 MHz | CDCl3 | 159.1, 135.1, 127.5, 113.7, 74.9, 74.1, 55.2, 38.2, 28.6 | null | [(159.1, None, None), (135.1, None, None), (127.5, None, None), (113.7, None, None), (74.9, None, None), (74.1, None, None), (55.2, None, None), (38.2, None, None), (28.6, None, None)] | 13 | 9 | 9 |
10.1021_acs.orglett.0c02582 | Cc1ccc(-c2ccccc2)cc1 | 18 | 18 | [0.15768722 0.26328127 0.31454596 0.32656251] | [0.30267108 0.25156252 0.84836274 0.33164065] | 1H NMR | 500 MHz | CDCl3 | 7.57 (d, J = 8.0 Hz, 2H), 7.49 (d, J = 8.0 Hz, 2H), 7.42 (t, J = 7.5Hz, 2H), 7.32 (t, J = 7.5 Hz, 1H), 7.25 (d, J = 8.0 Hz, 2H), 2.39 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.57, 7.57), ('d', ['8.0Hz'], '2H', 7.49, 7.49), ('t', ['7.5Hz'], '2H', 7.42, 7.42), ('t', ['7.5Hz'], '1H', 7.32, 7.32), ('d', ['8.0Hz'], '2H', 7.25, 7.25), ('s', [], '3H', 2.39, 2.39)] | 12 | 6 | 12 |
10.1021_acs.orglett.0c02582 | C([2H])c1ccc(-c2ccccc2)cc1 | 18 | 18 | [0.16017266 0.51796876 0.28775847 0.55859379] | [0.14912627 0.51367191 0.84946742 0.72382817] | 1H NMR | 500 MHz | CDCl3 | 7.58-7.56 (m, 2H), 7.50-7.48(m, 2H), 7.43-7.40 (m, 2H), 7.33-7.30 (m, 1H), 7.24 (d, J = 8.0 Hz, 2H), 2.37 (s, 2H) | null | [('m', [], '2H', 7.58, 7.56), ('m', [], '2H', 7.5, 7.48), ('m', [], '2H', 7.43, 7.4), ('m', [], '1H', 7.33, 7.3), ('d', ['8.0Hz'], '2H', 7.24, 7.24), ('s', [], '2H', 2.37, 2.37)] | 12 | 7 | 11 |
10.1021_acs.orglett.0c02582 | C([2H])c1ccc(-c2ccccc2)cc1 | 18 | 18 | [0.16017266 0.51796876 0.28775847 0.55859379] | [0.14912627 0.51367191 0.84946742 0.72382817] | 13C NMR | 125 MHz | CDCl3 | 141.1, 138.3, 137.0, 129.5, 128.7, 127.0(2C), 21.0, 20.8, 20.6 | null | [(141.1, None, None), (138.3, None, None), (137.0, None, None), (129.5, None, None), (128.7, None, None), (127.0, None, None), (21.0, None, None), (20.8, None, None), (20.6, None, None)] | 13 | 9 | 9 |
10.1021_acs.orglett.0c02582 | Cc1ccc2ccccc2c1 | 18 | 18 | [0.15851569 0.77890631 0.29383398 0.81640632] | [0.13973684 0.77656254 0.85057205 0.88906251] | 1H NMR | 500 MHz | CDCl3 | 7.79 (d, J = 8.0 Hz, 1H), 7.76-7.73 (m, 2H), 7.61 (s, 1H), 7.45-7.39 (m, 2H), 7.32 (d, J = 8.5 Hz, 1H), 2.51 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.79, 7.79), ('m', [], '2H', 7.76, 7.73), ('s', [], '1H', 7.61, 7.61), ('m', [], '2H', 7.45, 7.39), ('d', ['8.5Hz'], '1H', 7.32, 7.32), ('s', [], '3H', 2.51, 2.51)] | 10 | 8 | 10 |
10.1021_acs.orglett.0c02582 | O=C(C)c1ccc2ccccc2c1 | 19 | 19 | [0.15823954 0.22421875 0.31426979 0.28203126] | [0.14691699 0.21875002 0.84836274 0.4605469 ] | 1H NMR | 500 MHz | CDCl3 | 8.48 (s, 1H), 8.05-8.03 (m, 1H), 7.98 (d, J = 8.5 Hz, 1H), 7.89 (t, J = 8.5 Hz, 2H), 7.63-7.56 (m, 2H), 2.74 (s, 3H) | null | [('s', [], '1H', 8.48, 8.48), ('m', [], '1H', 8.05, 8.03), ('d', ['8.5Hz'], '1H', 7.98, 7.98), ('t', ['8.5Hz'], '2H', 7.89, 7.89), ('m', [], '2H', 7.63, 7.56), ('s', [], '3H', 2.74, 2.74)] | 10 | 8 | 10 |
10.1021_acs.orglett.0c02582 | O=C(C)c1ccc2ccccc2c1 | 19 | 19 | [0.15823954 0.22421875 0.31426979 0.28203126] | [0.14691699 0.21875002 0.84836274 0.4605469 ] | 13C NMR | 125 MHz | CDCl3 | 135.6, 134.4, 132.5, 130.2, 129.5, 128.5, 128.4, 127.8, 126.8, 123.9, 26.7 | null | [(135.6, None, None), (134.4, None, None), (132.5, None, None), (130.2, None, None), (129.5, None, None), (128.5, None, None), (128.4, None, None), (127.8, None, None), (126.8, None, None), (123.9, None, None), (26.7, None, None)] | 12 | 12 | 11 |
10.1021_acs.orglett.0c02582 | CC(=O)c1ccccc1 | 19 | 19 | [0.15989649 0.51601564 0.28278759 0.55273441] | [0.14360308 0.51406251 0.84836274 0.69296881] | 1H NMR | 500 MHz | CDCl3 | 7.98-7.96 (m, 2H), 7.57 (t, J = 7.5 Hz, 1H), 7.49-7.76 (m, 2H), 2.62 (s, 3H) | null | [('m', [], '2H', 7.98, 7.96), ('t', ['7.5Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 7.76, 7.49), ('s', [], '3H', 2.62, 2.62)] | 8 | 4 | 8 |
10.1021_acs.orglett.0c02582 | CC(=O)c1ccccc1 | 19 | 19 | [0.15989649 0.51601564 0.28278759 0.55273441] | [0.14360308 0.51406251 0.84836274 0.69296881] | 13C NMR | 125 MHz | CDCl3 | 198.2, 137.0, 133.1, 128.5, 128.3, 26.6 | null | [(198.2, None, None), (137.0, None, None), (133.1, None, None), (128.5, None, None), (128.3, None, None), (26.6, None, None)] | 8 | 6 | 6 |
10.1021_acs.orglett.0c02582 | O(C)c1ccc(C(CCl)OC)cc1 | 20 | 20 | [0.15105939 0.22578126 0.29852869 0.28906252] | [0.14636467 0.21914064 0.84836274 0.43046878] | 1H NMR | 500 MHz | CDCl3 | 7.24 (d, J = 10.0 Hz, 2H), 6.92 (d, J = 10.0 Hz, 2H), 4.33-4.30(m, 1H), 3.82 (s, 3H), 3.69-3.65 (m, 1H), 3.58-3.55 (m, 1H), 3.29 (s, 3H) | null | [('d', ['10.0Hz'], '2H', 7.24, 7.24), ('d', ['10.0Hz'], '2H', 6.92, 6.92), ('m', [], '1H', 4.33, 4.3), ('s', [], '3H', 3.82, 3.82), ('m', [], '1H', 3.69, 3.65), ('m', [], '1H', 3.58, 3.55), ('s', [], '3H', 3.29, 3.29)] | 13 | 6 | 13 |
10.1021_acs.orglett.0c02582 | O(C)c1ccc(C(CCl)OC)cc1 | 20 | 20 | [0.15105939 0.22578126 0.29852869 0.28906252] | [0.14636467 0.21914064 0.84836274 0.43046878] | 13C NMR | 125 MHz | CDCl3 | 159.7, 130.5, 128.1, 114.0, 83.2, 57.0, 55.3, 48.2 | null | [(159.7, None, None), (130.5, None, None), (128.1, None, None), (114.0, None, None), (83.2, None, None), (57.0, None, None), (55.3, None, None), (48.2, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.0c02582 | O(C)c1ccc(C(CI)OC)cc1 | 20 | 20 | [0.15133554 0.48203127 0.29742406 0.54531251] | [0.30681348 0.48164067 0.84836274 0.56054691] | 1H NMR | 500 MHz | CDCl3 | 7.23 (d, J = 8.5 Hz, 2H), 6.90 (d, J = 8.5 Hz, 2H), 4.26-4.24 (m, 1H), 3.81 (s, 3H), 3.36-3.27 (m, 1H), 3.31-3.29 (m, 1H), 3.27 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.23, 7.23), ('d', ['8.5Hz'], '2H', 6.9, 6.9), ('m', [], '1H', 4.26, 4.24), ('s', [], '3H', 3.81, 3.81), ('m', [], '1H', 3.36, 3.27), ('m', [], '1H', 3.31, 3.29), ('s', [], '3H', 3.27, 3.27)] | 13 | 6 | 13 |
10.1021_acs.orglett.0c02582 | O(C)c1ccc(C(CI)OC)cc1 | 20 | 20 | [0.15133554 0.48203127 0.29742406 0.54531251] | [0.30681348 0.48164067 0.84836274 0.56054691] | 13C NMR | 125 MHz | CDCl3 | 159.6, 131.7, 127.7, 114.0, 83.1, 57.8, 55.3, 10.7 | null | [(159.6, None, None), (131.7, None, None), (127.7, None, None), (114.0, None, None), (83.1, None, None), (57.8, None, None), (55.3, None, None), (10.7, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.0c02582 | c1(-c2ccc(COC)cc2)ccccc1 | 20 | 20 | [0.1756376 0.74453126 0.31924067 0.78515632] | [0.14470771 0.74296878 0.84836274 0.85625003] | 1H NMR | 500 MHz | CDCl3 | 7.58-7.55 (m, 4H), 7.42-7.38 (m, 4H), 7.33-7.30 (m, 1H), 4.47 (s, 2H), 3.39 (s, 3H) | null | [('m', [], '4H', 7.58, 7.55), ('m', [], '4H', 7.42, 7.38), ('m', [], '1H', 7.33, 7.3), ('s', [], '2H', 4.47, 4.47), ('s', [], '3H', 3.39, 3.39)] | 14 | 7 | 14 |
10.1002_adsc.201601075 | C=C=CCC[C@H]1c2[nH]c3ccccc3c2CCN1C/C=C/c1ccccc1 | 5 | 5 | [0.39822237 0.34140627 0.61031308 0.43906252] | [0.07953401 0.46875004 0.92900141 0.79375003] | 1H NMR | 500 MHz | CDCl3 | 7.69 (s, 1H, H9), 7.50 (d, J = 7.6 Hz, 1H, Har), 7.39-7.28 (m, 5H), 5×Har), 7.21 (t, J = 7.3 Hz, 1H, Har), 7.13 (d, J = 7.3 Hz, 1H, Har), 7.08 (d, J = 7.3 Hz, 1H, Har), 6.52 (d, J = 15.9 Hz, 1H, H17), 6.31 (td, J = 15.9 and 6.4 Hz, 1H, H16), 5.21-5.15 (m, 1H, H12), 4.68-4.65 (m, 2H), 2×H14), 3.81 (t, J = 6.4 Hz, 1H, H1... | null | [('s', [], '1H', 7.69, 7.69), ('d', ['7.6Hz'], '1H', 7.5, 7.5), ('m', [], '5H', 7.39, 7.28), ('t', ['7.3Hz'], '1H', 7.21, 7.21), ('d', ['7.3Hz'], '1H', 7.13, 7.13), ('d', ['7.3Hz'], '1H', 7.08, 7.08), ('d', ['15.9Hz'], '1H', 6.52, 6.52), ('td', ['15.9Hz', '6.4Hz'], '1H', 6.31, 6.31), ('m', [], '1H', 5.21, 5.15), ('m', ... | 26 | 18 | 26 |
10.1002_adsc.201601075 | c1(C(=C=C)CCC2c3[nH]c4ccccc4c3CCN2C/C=C/CO)ccccc1 | 11 | 11 | [0.40540253 0.48750004 0.60202828 0.56718753] | [0.07898169 0.60000001 0.92789673 0.84062503] | 1H NMR | 300 MHz | CDCl3 | 7.78 (s, 1H, H9), 7.53 (d, J = 7.7 Hz, 1H, Har), 7.50-7.42 (m, 2H), 7.42-7.32 (m, 3H), 7.32-7.22 (m, 2H), 7.22-7.07 (m, 2H), 2×Har), 5.88-5.68 (m, 2H, H16 and H17), 5.2 (t, J = 3.5 Hz, 2H, H14), 4.08 (d, J = 4.5 Hz, 2H), 2×H18), 3.85 (t, J = 6.2 Hz, 1H, H1), 3.35-3.22 (m, 3H), 2×H15 and H3a), 2.09-2.95 (m, 1H, H3b), 2.... | null | [('s', [], '1H', 7.78, 7.78), ('d', ['7.7Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.5, 7.42), ('m', [], '3H', 7.42, 7.32), ('m', [], '2H', 7.32, 7.22), ('m', [], '2H', 7.22, 7.07), ('m', [], '2H', 5.88, 5.68), ('t', ['3.5Hz'], '2H', 5.2, 5.2), ('d', ['4.5Hz'], '2H', 4.08, 4.08), ('t', ['6.2Hz'], '1H', 3.85, 3.85), ('m'... | 28 | 19 | 28 |
10.1002_adsc.201601075 | C=CCC1=C(C)N2CCc3c([nH]c4ccccc34)[C@H]2CC1 | 12 | 12 | [0.40650716 0.4761719 0.60202828 0.53554689] | [0.07898169 0.56484376 0.92900141 0.84921881] | 1H NMR | 500 MHz | CDCl3 | 7.74 (s, 1H, H12), 7.47 (d, J = 7.9 Hz, 1H, Har), 7.29 (d, J = 7.9 Hz, 1H, Har), 7.14-7.05 (m, 2H), 2×Har), 5.78-5.71 (m, 1H, H14), 5.01-4.93 (m, 2H), 2×H15), 4.18 (d, J = 8.5 Hz, 1H, H12b), 3.31-3.26 (m, 1H, H6a), 3.18-3.13 (m, 1H, H6b), 2.75 (t, J = 5.5 Hz, 2H), 2×H7), 2.72 (d, J = 5.4 Hz, 2H), 2×H13), 2.11-1.89 (m, ... | null | [('s', [], '1H', 7.74, 7.74), ('d', ['7.9Hz'], '1H', 7.47, 7.47), ('d', ['7.9Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.14, 7.05), ('m', [], '1H', 5.78, 5.71), ('m', [], '2H', 5.01, 4.93), ('d', ['8.5Hz'], '1H', 4.18, 4.18), ('m', [], '1H', 3.31, 3.26), ('m', [], '1H', 3.18, 3.13), ('t', ['5.5Hz'], '2H', 2.75, 2.75), (... | 22 | 14 | 22 |
10.1002_ejoc.201701463 | [Sn](c1ccc(C)cc1)(CCCC)(CCCC)CCCC | 2 | 2 | [0.4330185 0.57968752 0.56115661 0.61953126] | [0.09499895 0.64609381 0.90249011 0.68515631] | 1H NMR | 600 MHz | CDCl3 | 7.37 (d, J = 7.8 Hz, 2H), 7.17 (d, J = 7.1 Hz, 2H), 2.35 (s, 3H), 1.61-1.50 (m, 6H), 1.35 (q, J = 7.4 Hz, 6H), 1.11-1.00 (m, 6H), 0.90 (t, J = 7.3 Hz, 9H) | null | [('d', ['7.8Hz'], '2H', 7.37, 7.37), ('d', ['7.1Hz'], '2H', 7.17, 7.17), ('s', [], '3H', 2.35, 2.35), ('m', [], '6H', 1.61, 1.5), ('q', ['7.4Hz'], '6H', 1.35, 1.35), ('m', [], '6H', 1.11, 1.0), ('t', ['7.3Hz'], '9H', 0.9, 0.9)] | 34 | 7 | 34 |
10.1002_ejoc.201701463 | [Sn](c1ccc(C)cc1)(CCCC)(CCCC)CCCC | 2 | 2 | [0.4330185 0.57968752 0.56115661 0.61953126] | [0.09499895 0.64609381 0.90249011 0.68515631] | 13C NMR | 151 MHz | CDCl3 | 138.0 , 137.8 , 136.6 , 129.0 , 29.3 , 27.5 , 21.5 , 13.8 , 9.7 | null | [(138.0, None, None), (137.8, None, None), (136.6, None, None), (129.0, None, None), (29.3, None, None), (27.5, None, None), (21.5, None, None), (13.8, None, None), (9.7, None, None)] | 19 | 9 | 9 |
10.1002_ejoc.201701463 | [Sn](c1ccccc1)(CCCC)(CCCC)CCCC | 2 | 3 | [0.44516952 0.88750003 0.55121485 0.92656253] | [0.09444664 0.07001953 0.90138543 0.10781251] | 1H NMR | 600 MHz | CDCl3 | 7.52-7.42 (m, 2H), 7.36-7.27 (m, 3H), 1.61-1.51 (m, 6H), 1.38-1.31 (m, 6H), 1.12-1.01 (m, 6H), 0.90 (t, J = 7.4 Hz, 9H) | null | [('m', [], '2H', 7.52, 7.42), ('m', [], '3H', 7.36, 7.27), ('m', [], '6H', 1.61, 1.51), ('m', [], '6H', 1.38, 1.31), ('m', [], '6H', 1.12, 1.01), ('t', ['7.4Hz'], '9H', 0.9, 0.9)] | 32 | 7 | 32 |
10.1002_ejoc.201701463 | [Sn](c1ccccc1)(CCCC)(CCCC)CCCC | 2 | 3 | [0.44516952 0.88750003 0.55121485 0.92656253] | [0.09444664 0.07001953 0.90138543 0.10781251] | 13C NMR | 151 MHz | CDCl3 | 142.2 , 136.6 , 128.1 , 29.2 , 27.3 , 13.8 , 9.6 | null | [(142.2, None, None), (136.6, None, None), (128.1, None, None), (29.2, None, None), (27.3, None, None), (13.8, None, None), (9.6, None, None)] | 18 | 8 | 7 |
10.1002_ejoc.201701463 | [Sn](c1ccccc1OC)(CCCC)(CCCC)CCCC | 3 | 3 | [0.44572186 0.26210939 0.55066256 0.32382815] | [0.09555127 0.35039065 0.90414703 0.38867191] | 1H NMR | 600 MHz | CDCl3 | 7.37 (dd, J = 7.0, 1.7 Hz, 1H), 7.30 (ddd, J = 8.2, 7.3, 1.7 Hz, 1H), 7.00-6.92 (m, 1H), 6.82 (d, J = 7.9 Hz, 1H), 3.78 (s, 3H), 1.58-1.47 (m, 6H), 1.36-1.30 (m, 6H), 1.10-0.98 (m, 6H), 0.89 (t, J = 7.3 Hz, 9H) | null | [('dd', ['7.0Hz', '1.7Hz'], '1H', 7.37, 7.37), ('ddd', ['8.2Hz', '7.3Hz', '1.7Hz'], '1H', 7.3, 7.3), ('m', [], '1H', 7.0, 6.92), ('d', ['7.9Hz'], '1H', 6.82, 6.82), ('s', [], '3H', 3.78, 3.78), ('m', [], '6H', 1.58, 1.47), ('m', [], '6H', 1.36, 1.3), ('m', [], '6H', 1.1, 0.98), ('t', ['7.3Hz'], '9H', 0.89, 0.89)] | 34 | 9 | 34 |
10.1002_ejoc.201701463 | [Sn](c1ccccc1OC)(CCCC)(CCCC)CCCC | 3 | 3 | [0.44572186 0.26210939 0.55066256 0.32382815] | [0.09555127 0.35039065 0.90414703 0.38867191] | 13C NMR | 151 MHz | CDCl3 | 163,9 , 137.1 , 130.5 , 129.8 , 121.0 , 109.1 , 55.2 , 29.3 , 27.5 , 13.9 , 9.9 | null | [(163.0, None, None), (9.0, None, None), (137.1, None, None), (130.5, None, None), (129.8, None, None), (121.0, None, None), (109.1, None, None), (55.2, None, None), (29.3, None, None), (27.5, None, None), (13.9, None, None), (9.9, None, None)] | 19 | 11 | 12 |
10.1002_ejoc.201701463 | [Sn](c1ccc(OC)cc1)(CCCC)(CCCC)CCCC | 3 | 3 | [0.42418137 0.59140627 0.57109837 0.63515626] | [0.09444664 0.66171881 0.90359469 0.70000003] | 1H NMR | 600 MHz | CDCl3 | 7.48 (d, J = 8.7 Hz, 2H), 6.96 (d, J = 8.7 Hz, 2H), 3.84 (s, 3H), 1.61 (p, J = 8.1, 7.7 Hz, 6H), 1.38 (dt, J = 25.6, 7.8 Hz, 12H), 0.93 (t, J = 7.3 Hz, 9H) | null | [('d', ['8.7Hz'], '2H', 7.48, 7.48), ('d', ['8.7Hz'], '2H', 6.96, 6.96), ('s', [], '3H', 3.84, 3.84), ('p', ['8.1Hz', '7.7Hz'], '6H', 1.61, 1.61), ('dt', ['25.6Hz', '7.8Hz'], '12H', 1.38, 1.38), ('t', ['7.3Hz'], '9H', 0.93, 0.93)] | 34 | 7 | 34 |
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