Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_adsc.202400680 | N(=[N+]=[N-])CCC1C=CC(F)=CC=1 | 4 | 4 | [0.12040566 0.45429688 0.25020073 0.49414066] | [0.11819637 0.50000004 0.87929265 0.60781255] | 1H NMR | 400 MHz | CDCl3 | 7.24-7.12 (m, 2H), 7.08-6.93 (m, 2H), 3.49 (t, J = 7.1 Hz, 2H), 2.87 (t, J = 7.1 Hz, 2H) | null | [('m', [], '2H', 7.24, 7.12), ('m', [], '2H', 7.08, 6.93), ('t', ['7.1Hz'], '2H', 3.49, 3.49), ('t', ['7.1Hz'], '2H', 2.87, 2.87)] | 8 | 4 | 8 |
10.1002_adsc.202400680 | N(=[N+]=[N-])CCC1C=CC(F)=CC=1 | 4 | 4 | [0.12040566 0.45429688 0.25020073 0.49414066] | [0.11819637 0.50000004 0.87929265 0.60781255] | 13C NMR | 101 MHz | CDCl3 | 162.0 (d, J = 245 Hz), 133.9 (d, J = 3 Hz), 130.4 (d, J = 8 Hz), 115.6 (d, J = 21 Hz), 52.6, 34.7 | null | [(162.0, 'd', 245.0), (133.9, 'd', 3.0), (130.4, 'd', 8.0), (115.6, 'd', 21.0), (52.6, None, None), (34.7, None, None)] | 8 | 6 | 6 |
10.1002_adsc.202400680 | N(=[N+]=[N-])CCC1C=CC(F)=CC=1 | 4 | 4 | [0.12040566 0.45429688 0.25020073 0.49414066] | [0.11819637 0.50000004 0.87929265 0.60781255] | 19F NMR | 376 MHz | CDCl3 | -116.18 | null | [(-116.18, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCCCCCCCCC | 4 | 4 | [0.12040566 0.62578128 0.28306376 0.67812501] | [0.1187487 0.68398439 0.87818797 0.77460942] | 1H NMR | 400 MHz | CDCl3 | 3.25 (t, J = 7.0 Hz, 2H), 1.67-1.54 (m, 2H), 1.42-1.20 (m, 14H), 0.88 (t, J = 6.8 Hz, 3H) | null | [('t', ['7.0Hz'], '2H', 3.25, 3.25), ('m', [], '2H', 1.67, 1.54), ('m', [], '14H', 1.42, 1.2), ('t', ['6.8Hz'], '3H', 0.88, 0.88)] | 21 | 10 | 21 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCCCCCCCCC | 4 | 4 | [0.12040566 0.62578128 0.28306376 0.67812501] | [0.1187487 0.68398439 0.87818797 0.77460942] | 13C NMR | 101 MHz | CDCl3 | 51.7, 32.1, 29.7, 29.6, 29.5, 29.3, 29.0, 26.9, 22.8, 14.2 | null | [(51.7, None, None), (32.1, None, None), (29.7, None, None), (29.6, None, None), (29.5, None, None), (29.3, None, None), (29.0, None, None), (26.9, None, None), (22.8, None, None), (14.2, None, None)] | 10 | 10 | 10 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCCC#Cc1ccccc1 | 4 | 4 | [0.12095797 0.80937503 0.28113062 0.85625003] | [0.11819637 0.86250004 0.87818797 0.90781256] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.37 (m, 2H), 7.29 (dd, J = 4.9, 2.0 Hz, 3H), 3.49 (t, J = 6.7 Hz, 2H), 2.54 (t, J = 6.8 Hz, 2H), 1.88 (p, J = 6.8 Hz, 2H) | null | [('m', [], '2H', 7.44, 7.37), ('dd', ['4.9Hz', '2.0Hz'], '3H', 7.29, 7.29), ('t', ['6.7Hz'], '2H', 3.49, 3.49), ('t', ['6.8Hz'], '2H', 2.54, 2.54), ('p', ['6.8Hz'], '2H', 1.88, 1.88)] | 11 | 6 | 11 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCCC#Cc1ccccc1 | 4 | 4 | [0.12095797 0.80937503 0.28113062 0.85625003] | [0.11819637 0.86250004 0.87818797 0.90781256] | 13C NMR | 101 MHz | CDCl3 | 131.7, 128.4, 127.9, 123.7, 88.3, 81.8, 50.4, 28.1, 16.9 | null | [(131.7, None, None), (128.4, None, None), (127.9, None, None), (123.7, None, None), (88.3, None, None), (81.8, None, None), (50.4, None, None), (28.1, None, None), (16.9, None, None)] | 11 | 9 | 9 |
10.1002_adsc.202400680 | N(Cc1cccc2ccccc12)=[N+]=[N-] | 5 | 5 | [0.1201295 0.1810547 0.22617484 0.2357422 ] | [0.11819637 0.24140626 0.87929265 0.34843753] | 1H NMR | 400 MHz | CDCl3 | 8.07-8.01 (m, 1H), 7.94-7.84 (m, 2H), 7.63-7.51 (m, 2H), 7.48 (q, J = 4.2 Hz, 2H), 4.78 (s, 2H) | null | [('m', [], '1H', 8.07, 8.01), ('m', [], '2H', 7.94, 7.84), ('m', [], '2H', 7.63, 7.51), ('q', ['4.2Hz'], '2H', 7.48, 7.48), ('s', [], '2H', 4.78, 4.78)] | 9 | 8 | 9 |
10.1002_adsc.202400680 | N(Cc1cccc2ccccc12)=[N+]=[N-] | 5 | 5 | [0.1201295 0.1810547 0.22617484 0.2357422 ] | [0.11819637 0.24140626 0.87929265 0.34843753] | 13C NMR | 101 MHz | CDCl3 | 134.1, 131.5, 131.1, 129.6, 129.0, 127.4, 126.9, 126.3, 125.3, 123.6, 53.2 | null | [(134.1, None, None), (131.5, None, None), (131.1, None, None), (129.6, None, None), (129.0, None, None), (127.4, None, None), (126.9, None, None), (126.3, None, None), (125.3, None, None), (123.6, None, None), (53.2, None, None)] | 11 | 11 | 11 |
10.1002_adsc.202400680 | N(Cc1ccccc1I)=[N+]=[N-] | 5 | 5 | [0.12068181 0.3824219 0.20932909 0.43164066] | [0.1187487 0.43789064 0.87874031 0.53007815] | 1H NMR | 400 MHz | CDCl3 | 7.88 (dt, J = 7.8, 0.9 Hz, 1H), 7.42-7.33 (m, 2H), 7.04 (dt, J = 7.9, 4.5 Hz, 1H), 4.46 (s, 2H) | null | [('dt', ['7.8Hz', '0.9Hz'], '1H', 7.88, 7.88), ('m', [], '2H', 7.42, 7.33), ('dt', ['7.9Hz', '4.5Hz'], '1H', 7.04, 7.04), ('s', [], '2H', 4.46, 4.46)] | 6 | 5 | 6 |
10.1002_adsc.202400680 | N(Cc1ccccc1I)=[N+]=[N-] | 5 | 5 | [0.12068181 0.3824219 0.20932909 0.43164066] | [0.1187487 0.43789064 0.87874031 0.53007815] | 13C NMR | 101 MHz | CDCl3 | 139.9, 138.3, 130.0, 129.6, 128.8, 99.1, 59.2 | null | [(139.9, None, None), (138.3, None, None), (130.0, None, None), (129.6, None, None), (128.8, None, None), (99.1, None, None), (59.2, None, None)] | 7 | 7 | 7 |
10.1002_adsc.202400680 | [N-]=[N+]=NCc1cc(OCc2ccccc2)ccc1 | 5 | 5 | [0.12095797 0.5652344 0.30156646 0.61914062] | [0.11819637 0.62421879 0.87929265 0.73203131] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.37 (m, 4H), 7.37-7.27 (m, 2H), 7.01-6.86 (m, 3H), 5.09 (s, 2H), 4.32 (s, 2H) | null | [('m', [], '4H', 7.52, 7.37), ('m', [], '2H', 7.37, 7.27), ('m', [], '3H', 7.01, 6.86), ('s', [], '2H', 5.09, 5.09), ('s', [], '2H', 4.32, 4.32)] | 13 | 9 | 13 |
10.1002_adsc.202400680 | [N-]=[N+]=NCc1cc(OCc2ccccc2)ccc1 | 5 | 5 | [0.12095797 0.5652344 0.30156646 0.61914062] | [0.11819637 0.62421879 0.87929265 0.73203131] | 13C NMR | 101 MHz | CDCl3 | 159.3, 137.1, 136.9, 130.0, 128.7, 128.2, 127.6, 120.8, 114.8, 114.8, 70.2, 54.9 | null | [(159.3, None, None), (137.1, None, None), (136.9, None, None), (130.0, None, None), (128.7, None, None), (128.2, None, None), (127.6, None, None), (120.8, None, None), (114.8, None, None), (114.8, None, None), (70.2, None, None), (54.9, None, None)] | 14 | 12 | 12 |
10.1002_adsc.202400680 | [N-]=[N+]=NCc1cc(OC(C(C)(C)C)=O)ccc1 | 5 | 5 | [0.11930102 0.76796876 0.27864519 0.81328128] | [0.11819637 0.81953129 0.87818797 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.33 (m, 1H), 7.17 (dt, J = 7.8, 1.1 Hz, 1H), 7.11-6.98 (m, 2H), 4.36 (s, 2H), 1.37 (s, 9H) | null | [('m', [], '1H', 7.45, 7.33), ('dt', ['7.8Hz', '1.1Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 7.11, 6.98), ('s', [], '2H', 4.36, 4.36), ('s', [], '9H', 1.37, 1.37)] | 15 | 6 | 15 |
10.1002_adsc.202400680 | [N-]=[N+]=NCc1cc(OC(C(C)(C)C)=O)ccc1 | 5 | 5 | [0.11930102 0.76796876 0.27864519 0.81328128] | [0.11819637 0.81953129 0.87818797 0.89609381] | 13C NMR | 101 MHz | CDCl3 | 177.1, 151.6, 137.2, 129.9, 125.3, 121.5, 121.3, 54.4, 39.2, 27.3 | null | [(177.1, None, None), (151.6, None, None), (137.2, None, None), (129.9, None, None), (125.3, None, None), (121.5, None, None), (121.3, None, None), (54.4, None, None), (39.2, None, None), (27.3, None, None)] | 12 | 10 | 10 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCCN1CCN(C(OC(C)(C)C)=O)CC1 | 6 | 6 | [0.12123413 0.14882813 0.31509827 0.20625001] | [0.11819637 0.2123047 0.87874031 0.3216797 ] | 1H NMR | 400 MHz | CDCl3 | 3.43 (t, J = 5.1 Hz, 4H), 3.35 (t, J = 6.7 Hz, 2H), 2.45-2.37 (m, 6H), 1.77 (p, J = 6.8 Hz, 2H), 1.45 (s, 9H) | null | [('t', ['5.1Hz'], '4H', 3.43, 3.43), ('t', ['6.7Hz'], '2H', 3.35, 3.35), ('m', [], '6H', 2.45, 2.37), ('p', ['6.8Hz'], '2H', 1.77, 1.77), ('s', [], '9H', 1.45, 1.45)] | 23 | 6 | 23 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCCN1CCN(C(OC(C)(C)C)=O)CC1 | 6 | 6 | [0.12123413 0.14882813 0.31509827 0.20625001] | [0.11819637 0.2123047 0.87874031 0.3216797 ] | 13C NMR | 101 MHz | CDCl3 | 154.9, 79.8, 55.4, 53.1, 49.6, 44.1, 28.6, 26.3 | null | [(154.9, None, None), (79.8, None, None), (55.4, None, None), (53.1, None, None), (49.6, None, None), (44.1, None, None), (28.6, None, None), (26.3, None, None)] | 12 | 8 | 8 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCC1CCN(S(c2ccc(C)cc2)(=O)=O)CC1 | 6 | 6 | [0.1201295 0.35546879 0.35514144 0.39570313] | [0.1187487 0.40234379 0.87874031 0.54140626] | 1H NMR | 400 MHz | CDCl3 | 7.67-7.58 (m, 2H), 7.31 (d, J = 7.9 Hz, 2H), 3.85-3.68 (m, 2H), 3.28 (t, J = 6.8 Hz, 2H), 2.43 (s, 3H), 2.23 (t, J = 11.0 Hz, 2H), 1.72 (dt, J = 10.5, 3.6 Hz, 2H), 1.51 (q, J = 6.3 Hz, 2H), 1.32 (h, J = 3.7 Hz, 3H) | null | [('m', [], '2H', 7.67, 7.58), ('d', ['7.9Hz'], '2H', 7.31, 7.31), ('m', [], '2H', 3.85, 3.68), ('t', ['6.8Hz'], '2H', 3.28, 3.28), ('s', [], '3H', 2.43, 2.43), ('t', ['11.0Hz'], '2H', 2.23, 2.23), ('dt', ['10.5Hz', '3.6Hz'], '2H', 1.72, 1.72), ('q', ['6.3Hz'], '2H', 1.51, 1.51), ('hept', ['3.7Hz'], '3H', 1.32, 1.32)] | 20 | 8 | 20 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCC1CCN(S(c2ccc(C)cc2)(=O)=O)CC1 | 6 | 6 | [0.1201295 0.35546879 0.35514144 0.39570313] | [0.1187487 0.40234379 0.87874031 0.54140626] | 13C NMR | 101 MHz | CDCl3 | 143.6, 133.3, 129.7, 127.8, 48.8, 46.4, 34.9, 32.6, 31.3, 21.6 | null | [(143.6, None, None), (133.3, None, None), (129.7, None, None), (127.8, None, None), (48.8, None, None), (46.4, None, None), (34.9, None, None), (32.6, None, None), (31.3, None, None), (21.6, None, None)] | 14 | 10 | 10 |
10.1002_adsc.202400680 | N(CCCn1cc(Br)c2ccccc2c1=O)=[N+]=[N-] | 6 | 6 | [0.12068181 0.57578127 0.28361607 0.64609381] | [0.1187487 0.66484378 0.87874031 0.78984378] | 1H NMR | 400 MHz | CDCl3 | 8.47-8.34 (m, 1H), 7.87-7.65 (m, 2H), 7.60-7.46 (m, 1H), 7.39-7.28 (m, 1H), 4.05 (dt, J = 12.6, 6.9 Hz, 2H), 3.39 (dt, J = 11.7, 6.4 Hz, 2H), 2.06 (dq, J = 12.3, 6.5 Hz, 2H) | null | [('m', [], '1H', 8.47, 8.34), ('m', [], '2H', 7.87, 7.65), ('m', [], '1H', 7.6, 7.46), ('m', [], '1H', 7.39, 7.28), ('dt', ['12.6Hz', '6.9Hz'], '2H', 4.05, 4.05), ('dt', ['11.7Hz', '6.4Hz'], '2H', 3.39, 3.39), ('dq', ['12.3Hz', '6.5Hz'], '2H', 2.06, 2.06)] | 11 | 8 | 11 |
10.1002_adsc.202400680 | N(CCCn1cc(Br)c2ccccc2c1=O)=[N+]=[N-] | 6 | 6 | [0.12068181 0.57578127 0.28361607 0.64609381] | [0.1187487 0.66484378 0.87874031 0.78984378] | 13C NMR | 101 MHz | CDCl3 | 161.4, 135.6, 133.2, 132.3, 128.3, 128.1, 126.6, 126.0, 100.1, 48.7, 47.1, 28.4 | null | [(161.4, None, None), (135.6, None, None), (133.2, None, None), (132.3, None, None), (128.3, None, None), (128.1, None, None), (126.6, None, None), (126.0, None, None), (100.1, None, None), (48.7, None, None), (47.1, None, None), (28.4, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202400680 | CC1C=CC(S(N(CCN=[N+]=[N-])CCN=[N+]=[N-])(=O)=O)=CC=1 | 7 | 7 | [0.12040566 0.24570315 0.27974982 0.30820315] | [0.11819637 0.31328128 0.87818797 0.43750004] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 8.4 Hz, 2H), 7.33 (d, J = 8.0 Hz, 2H), 3.53 (t, J = 6.3 Hz, 4H), 3.30 (t, J = 6.3 Hz, 4H), 2.43 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.7, 7.7), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('t', ['6.3Hz'], '4H', 3.53, 3.53), ('t', ['6.3Hz'], '4H', 3.3, 3.3), ('s', [], '3H', 2.43, 2.43)] | 15 | 5 | 15 |
10.1002_adsc.202400680 | CC1C=CC(S(N(CCN=[N+]=[N-])CCN=[N+]=[N-])(=O)=O)=CC=1 | 7 | 7 | [0.12040566 0.24570315 0.27974982 0.30820315] | [0.11819637 0.31328128 0.87818797 0.43750004] | 13C NMR | 101 MHz | CDCl3 | 144.1, 135.9, 130.0, 127.3, 50.9, 49.0, 21.6 | null | [(144.1, None, None), (135.9, None, None), (130.0, None, None), (127.3, None, None), (50.9, None, None), (49.0, None, None), (21.6, None, None)] | 11 | 7 | 7 |
10.1002_adsc.202400680 | [N-]=[N+]=NC(C)Cc1ccc(F)cc1 | 7 | 7 | [0.12068181 0.67031251 0.25213385 0.70937501] | [0.11819637 0.71484382 0.87818797 0.82265626] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.19 (m, 2H), 7.16-6.99 (m, 2H), 3.74 (h, J = 6.6 Hz, 1H), 2.95-2.69 (m, 2H), 1.34 (d, J = 6.5 Hz, 3H) | null | [('m', [], '2H', 7.3, 7.19), ('m', [], '2H', 7.16, 6.99), ('hept', ['6.6Hz'], '1H', 3.74, 3.74), ('m', [], '2H', 2.95, 2.69), ('d', ['6.5Hz'], '3H', 1.34, 1.34)] | 10 | 5 | 10 |
10.1002_adsc.202400680 | [N-]=[N+]=NC(C)Cc1ccc(F)cc1 | 7 | 7 | [0.12068181 0.67031251 0.25213385 0.70937501] | [0.11819637 0.71484382 0.87818797 0.82265626] | 13C NMR | 101 MHz | CDCl3 | 162.0 (d, J = 102 Hz), 133.6 (d, J = 4 Hz), 130.9 (d, J = 8 Hz), 115.4 (d, J = 21 Hz), 59.1, 41.9, 19.2 | null | [(162.0, 'd', 102.0), (133.6, 'd', 4.0), (130.9, 'd', 8.0), (115.4, 'd', 21.0), (59.1, None, None), (41.9, None, None), (19.2, None, None)] | 9 | 7 | 7 |
10.1002_adsc.202400680 | [N-]=[N+]=NC(C)Cc1ccc(F)cc1 | 7 | 7 | [0.12068181 0.67031251 0.25213385 0.70937501] | [0.11819637 0.71484382 0.87818797 0.82265626] | 19F NMR | 376 MHz | CDCl3 | -116.28 | null | [(-116.28, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202400680 | Cc1ccc(S(=O)(=O)N2CCC(N=[N+]=[N-])C2)cc1 | 8 | 8 | [0.12040566 0.103125 0.29411015 0.16835939] | [0.11819637 0.17402344 0.87929265 0.29746096] | 1H NMR | 400 MHz | CDCl3 | 7.71 (d, J = 8.2 Hz, 2H), 7.33 (d, J = 8.0 Hz, 2H), 4.06 (tt, J = 5.8, 3.2 Hz, 1H), 3.54-3.35 (m, 2H), 3.32-3.20 (m, 2H), 2.43 (s, 3H), 2.09-1.93 (m, 1H), 1.87 (ddt, J = 13.6, 7.1, 3.6 Hz, 1H) | null | [('d', ['8.2Hz'], '2H', 7.71, 7.71), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('tt', ['5.8Hz', '3.2Hz'], '1H', 4.06, 4.06), ('m', [], '2H', 3.54, 3.35), ('m', [], '2H', 3.32, 3.2), ('s', [], '3H', 2.43, 2.43), ('m', [], '1H', 2.09, 1.93), ('ddt', ['13.6Hz', '7.1Hz', '3.6Hz'], '1H', 1.87, 1.87)] | 14 | 7 | 14 |
10.1002_adsc.202400680 | Cc1ccc(S(=O)(=O)N2CCC(N=[N+]=[N-])C2)cc1 | 8 | 8 | [0.12040566 0.103125 0.29411015 0.16835939] | [0.11819637 0.17402344 0.87929265 0.29746096] | 13C NMR | 101 MHz | CDCl3 | 143.9, 133.7, 129.9, 127.6, 60.0, 52.8, 46.1, 31.3, 21.6 | null | [(143.9, None, None), (133.7, None, None), (129.9, None, None), (127.6, None, None), (60.0, None, None), (52.8, None, None), (46.1, None, None), (31.3, None, None), (21.6, None, None)] | 11 | 9 | 9 |
10.1002_adsc.202400680 | Cc1ccc(S(=O)(=O)N2CCC(N=[N+]=[N-])CC2)cc1 | 8 | 8 | [0.12040566 0.33007812 0.29880486 0.4011719 ] | [0.11764406 0.40546876 0.87874031 0.54375003] | 1H NMR | 400 MHz | CDCl3 | 7.67-7.60 (m, 2H), 7.36-7.29 (m, 2H), 3.50 (tt, J = 7.8, 3.8 Hz, 1H), 3.26 (ddd, J = 11.4, 7.2, 3.7 Hz, 2H), 2.89 (ddd, J = 11.9, 8.0, 3.6 Hz, 2H), 2.44 (s, 3H), 1.94 (ddt, J = 14.2, 7.3, 3.7 Hz, 2H), 1.72 (dtd, J = 11.6, 7.9, 3.6 Hz, 2H) | null | [('m', [], '2H', 7.67, 7.6), ('m', [], '2H', 7.36, 7.29), ('tt', ['7.8Hz', '3.8Hz'], '1H', 3.5, 3.5), ('ddd', ['11.4Hz', '7.2Hz', '3.7Hz'], '2H', 3.26, 3.26), ('ddd', ['11.9Hz', '8.0Hz', '3.6Hz'], '2H', 2.89, 2.89), ('s', [], '3H', 2.44, 2.44), ('ddt', ['14.2Hz', '7.3Hz', '3.7Hz'], '2H', 1.94, 1.94), ('dtd', ['11.6Hz',... | 16 | 6 | 16 |
10.1002_adsc.202400680 | Cc1ccc(S(=O)(=O)N2CCC(N=[N+]=[N-])CC2)cc1 | 8 | 8 | [0.12040566 0.33007812 0.29880486 0.4011719 ] | [0.11764406 0.40546876 0.87874031 0.54375003] | 13C NMR | 101 MHz | CDCl3 | 143.9, 133.4, 129.9, 127.8, 56.3, 43.5, 30.1, 21.7 | null | [(143.9, None, None), (133.4, None, None), (129.9, None, None), (127.8, None, None), (56.3, None, None), (43.5, None, None), (30.1, None, None), (21.7, None, None)] | 12 | 8 | 8 |
10.1002_adsc.202400680 | COc1ccc(C(=O)N2CCC(N=[N+]=[N-])CC2)cc1 | 8 | 8 | [0.11957717 0.57890628 0.31040356 0.63593754] | [0.11819637 0.640625 0.87929265 0.76562507] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.29 (m, 2H), 6.94-6.79 (m, 2H), 3.80 (d, J = 1.9 Hz, 5H), 3.67 (tt, J = 8.3, 3.5 Hz, 1H), 3.30 (dd, J = 13.4, 8.6 Hz, 2H), 1.89 (d, J = 13.2 Hz, 2H), 1.61 (t, J = 10.9 Hz, 2H) | null | [('m', [], '2H', 7.41, 7.29), ('m', [], '2H', 6.94, 6.79), ('d', ['1.9Hz'], '5H', 3.8, 3.8), ('tt', ['8.3Hz', '3.5Hz'], '1H', 3.67, 3.67), ('dd', ['13.4Hz', '8.6Hz'], '2H', 3.3, 3.3), ('d', ['13.2Hz'], '2H', 1.89, 1.89), ('t', ['10.9Hz'], '2H', 1.61, 1.61)] | 16 | 6 | 16 |
10.1002_adsc.202400680 | COc1ccc(C(=O)N2CCC(N=[N+]=[N-])CC2)cc1 | 8 | 8 | [0.11957717 0.57890628 0.31040356 0.63593754] | [0.11819637 0.640625 0.87929265 0.76562507] | 13C NMR | 101 MHz | CDCl3 | 170.5, 160.9, 129.0, 127.8, 113.8, 57.4, 55.4, 30.9 | null | [(170.5, None, None), (160.9, None, None), (129.0, None, None), (127.8, None, None), (113.8, None, None), (57.4, None, None), (55.4, None, None), (30.9, None, None)] | 13 | 9 | 8 |
10.1002_adsc.202400680 | Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N=[N+]=[N-])CC2)cc1 | 8 | 8 | [0.1201295 0.7996094 0.31620293 0.85937507] | [0.11819637 0.86562501 0.87929265 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 7.77 (dd, J = 8.5, 2.2 Hz, 2H), 7.30 (d, J = 7.9 Hz, 2H), 5.19-4.90 (m, 1H), 3.22 (tt, J = 10.6, 3.9 Hz, 1H), 3.09 (dtt, J = 10.5, 7.0, 4.0 Hz, 1H), 2.43 (s, 3H), 1.89 (td, J = 13.4, 4.5 Hz, 4H), 1.43-1.11 (m, 4H) | null | [('dd', ['8.5Hz', '2.2Hz'], '2H', 7.77, 7.77), ('d', ['7.9Hz'], '2H', 7.3, 7.3), ('m', [], '1H', 5.19, 4.9), ('tt', ['10.6Hz', '3.9Hz'], '1H', 3.22, 3.22), ('dtt', ['10.5Hz', '7.0Hz', '4.0Hz'], '1H', 3.09, 3.09), ('s', [], '3H', 2.43, 2.43), ('td', ['13.4Hz', '4.5Hz'], '4H', 1.89, 1.89), ('m', [], '4H', 1.43, 1.11)] | 18 | 10 | 18 |
10.1002_adsc.202400680 | N(CCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1)=[N+]=[N-] | 11 | 11 | [0.12040566 0.18183594 0.35458912 0.26308595] | [0.11819637 0.26796876 0.87874031 0.39140628] | 1H NMR | 400 MHz | CDCl3 | 7.18-7.03 (m, 2H), 7.03-6.94 (m, 1H), 6.94-6.78 (m, 4H), 3.86 (td, J = 6.9, 3.4 Hz, 2H), 3.30 (td, J = 6.3, 3.4 Hz, 2H), 2.49 (dtd, J = 44.8, 6.7, 3.3 Hz, 12H), 1.90 (td, J = 7.0, 3.3 Hz, 2H) | null | [('m', [], '2H', 7.18, 7.03), ('m', [], '1H', 7.03, 6.94), ('m', [], '4H', 6.94, 6.78), ('td', ['6.9Hz', '3.4Hz'], '2H', 3.86, 3.86), ('td', ['6.3Hz', '3.4Hz'], '2H', 3.3, 3.3), ('dtd', ['44.8Hz', '6.7Hz', '3.3Hz'], '12H', 2.49, 2.49), ('td', ['7.0Hz', '3.3Hz'], '2H', 1.9, 1.9)] | 25 | 14 | 25 |
10.1002_adsc.202400680 | N(CCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1)=[N+]=[N-] | 11 | 11 | [0.12040566 0.18183594 0.35458912 0.26308595] | [0.11819637 0.26796876 0.87874031 0.39140628] | 13C NMR | 101 MHz | CDCl3 | 146.5, 144.52, 133.2, 127.9, 127.5, 127.4, 124.7, 123.5, 122.9, 122.2, 115.8, 115.8, 57.1, 55.4, 53.2, 53.2, 48.2, 45.4, 24.3 | null | [(146.5, None, None), (144.52, None, None), (133.2, None, None), (127.9, None, None), (127.5, None, None), (127.4, None, None), (124.7, None, None), (123.5, None, None), (122.9, None, None), (122.2, None, None), (115.8, None, None), (115.8, None, None), (57.1, None, None), (55.4, None, None), (53.2, None, None), (53.2,... | 21 | 19 | 19 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCN1CCN(C(c2ccc(Cl)cc2)c2ccccc2)CC1 | 11 | 11 | [0.12123413 0.42500001 0.33111554 0.50625001] | [0.11819637 0.51250003 0.87818797 0.63671875] | 1H NMR | 400 MHz | CDCl3 | 7.28 (ddd, J = 8.3, 5.3, 1.6 Hz, 4H), 7.17 (q, J = 7.8 Hz, 4H), 7.12-7.06 (m, 1H), 4.12 (s, 1H), 3.23 (t, J = 6.1 Hz, 2H), 2.50 (t, J = 6.1 Hz, 2H), 2.44 (t, J = 5.0 Hz, 4H), 2.34 (s, 4H) | null | [('ddd', ['8.3Hz', '5.3Hz', '1.6Hz'], '4H', 7.28, 7.28), ('q', ['7.8Hz'], '4H', 7.17, 7.17), ('m', [], '1H', 7.12, 7.06), ('s', [], '1H', 4.12, 4.12), ('t', ['6.1Hz'], '2H', 3.23, 3.23), ('t', ['6.1Hz'], '2H', 2.5, 2.5), ('t', ['5.0Hz'], '4H', 2.44, 2.44), ('s', [], '4H', 2.34, 2.34)] | 22 | 10 | 22 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCN1CCN(C(c2ccc(Cl)cc2)c2ccccc2)CC1 | 11 | 11 | [0.12123413 0.42500001 0.33111554 0.50625001] | [0.11819637 0.51250003 0.87818797 0.63671875] | 13C NMR | 101 MHz | CDCl3 | 142.3, 141.5, 132.6, 129.3, 128.7, 128.7, 127.9, 127.2, 75.5, 57.1, 53.4, 51.8, 48.3 | null | [(142.3, None, None), (141.5, None, None), (132.6, None, None), (129.3, None, None), (128.7, None, None), (128.7, None, None), (127.9, None, None), (127.2, None, None), (75.5, None, None), (57.1, None, None), (53.4, None, None), (51.8, None, None), (48.3, None, None)] | 19 | 13 | 13 |
10.1002_adsc.202400680 | COc1cc(C(=O)NC2CCCN(CCCN=[N+]=[N-])C2)cc(OC)c1OC | 11 | 11 | [0.11985333 0.67031251 0.38330975 0.74375006] | [0.1187487 0.74882815 0.87874031 0.88906251] | 1H NMR | 400 MHz | CDCl3 | 7.26 (s, 2H), 6.98 (s, 1H), 4.51 (s, 1H), 4.25-3.99 (m, 9H), 3.59 (t, J = 6.6 Hz, 2H), 2.98-2.58 (m, 5H), 2.47 (d, J = 10.5 Hz, 1H), 2.15-1.77 (m, 6H) | null | [('s', [], '2H', 7.26, 7.26), ('s', [], '1H', 6.98, 6.98), ('s', [], '1H', 4.51, 4.51), ('m', [], '9H', 4.25, 3.99), ('t', ['6.6Hz'], '2H', 3.59, 3.59), ('m', [], '5H', 2.98, 2.58), ('d', ['10.5Hz'], '1H', 2.47, 2.47), ('m', [], '6H', 2.15, 1.77)] | 27 | 12 | 27 |
10.1002_adsc.202400680 | COc1cc(C(=O)NC2CCCN(CCCN=[N+]=[N-])C2)cc(OC)c1OC | 11 | 11 | [0.11985333 0.67031251 0.38330975 0.74375006] | [0.1187487 0.74882815 0.87874031 0.88906251] | 13C NMR | 101 MHz | CDCl3 | 166.2, 153.3, 141.0, 130.4, 104.6, 61.0, 58.4, 56.4, 55.4, 53.9, 49.6, 45.7, 29.0, 26.3, 22.1 | null | [(166.2, None, None), (153.3, None, None), (141.0, None, None), (130.4, None, None), (104.6, None, None), (61.0, None, None), (58.4, None, None), (56.4, None, None), (55.4, None, None), (53.9, None, None), (49.6, None, None), (45.7, None, None), (29.0, None, None), (26.3, None, None), (22.1, None, None)] | 18 | 15 | 15 |
10.1002_adsc.202400680 | COc1ccc(-c2coc3cc(OCCCN=[N+]=[N-])ccc3c2=O)cc1 | 12 | 12 | [0.12026757 0.10292969 0.40319325 0.16679689] | [0.11819637 0.17265626 0.87874031 0.3277344 ] | 1H NMR | 400 MHz | CDCl3 | 8.20 (d, J = 8.9 Hz, 1H), 7.91 (s, 1H), 7.55-7.44 (m, 2H), 6.97 (td, J = 6.0, 2.9 Hz, 3H), 6.84 (d, J = 2.4 Hz, 1H), 4.14 (t, J = 6.0 Hz, 2H), 3.83 (s, 3H), 3.55 (t, J = 6.5 Hz, 2H), 2.10 (p, J = 6.2 Hz, 2H) | null | [('d', ['8.9Hz'], '1H', 8.2, 8.2), ('s', [], '1H', 7.91, 7.91), ('m', [], '2H', 7.55, 7.44), ('td', ['6.0Hz', '2.9Hz'], '3H', 6.97, 6.97), ('d', ['2.4Hz'], '1H', 6.84, 6.84), ('t', ['6.0Hz'], '2H', 4.14, 4.14), ('s', [], '3H', 3.83, 3.83), ('t', ['6.5Hz'], '2H', 3.55, 3.55), ('p', ['6.2Hz'], '2H', 2.1, 2.1)] | 17 | 10 | 17 |
10.1002_adsc.202400680 | COc1ccc(-c2coc3cc(OCCCN=[N+]=[N-])ccc3c2=O)cc1 | 12 | 12 | [0.12026757 0.10292969 0.40319325 0.16679689] | [0.11819637 0.17265626 0.87874031 0.3277344 ] | 13C NMR | 101 MHz | CDCl3 | 175.9, 163.1, 159.7, 158.0, 152.2, 130.2, 128.0, 125.0, 124.3, 118.7, 114.8, 114.1, 101.9, 65.3, 55.4, 48.2 | null | [(175.9, None, None), (163.1, None, None), (159.7, None, None), (158.0, None, None), (152.2, None, None), (130.2, None, None), (128.0, None, None), (125.0, None, None), (124.3, None, None), (118.7, None, None), (114.8, None, None), (114.1, None, None), (101.9, None, None), (65.3, None, None), (55.4, None, None), (48.2,... | 19 | 17 | 16 |
10.1002_adsc.202400680 | N(CCCOc1c(I)cc(Cl)c2cccnc12)=[N+]=[N-] | 12 | 12 | [0.12040566 0.35625003 0.24357291 0.42968754] | [0.11819637 0.43437503 0.87818797 0.55937503] | 1H NMR | 400 MHz | CDCl3 | 8.95 (dd, J = 4.2, 1.7 Hz, 1H), 8.51 (dd, J = 8.6, 1.7 Hz, 1H), 7.95 (s, 1H), 7.54 (dd, J = 8.6, 4.2 Hz, 1H), 4.45 (t, J = 5.9 Hz, 2H), 3.78 (t, J = 6.7 Hz, 2H), 2.28-2.15 (m, 2H) | null | [('dd', ['4.2Hz', '1.7Hz'], '1H', 8.95, 8.95), ('dd', ['8.6Hz', '1.7Hz'], '1H', 8.51, 8.51), ('s', [], '1H', 7.95, 7.95), ('dd', ['8.6Hz', '4.2Hz'], '1H', 7.54, 7.54), ('t', ['5.9Hz'], '2H', 4.45, 4.45), ('t', ['6.7Hz'], '2H', 3.78, 3.78), ('m', [], '2H', 2.28, 2.15)] | 10 | 7 | 10 |
10.1002_adsc.202400680 | N(CCCOc1c(I)cc(Cl)c2cccnc12)=[N+]=[N-] | 12 | 12 | [0.12040566 0.35625003 0.24357291 0.42968754] | [0.11819637 0.43437503 0.87818797 0.55937503] | 13C NMR | 101 MHz | CDCl3 | 155.1, 150.5, 142.4, 135.2, 133.7, 127.7, 126.7, 122.5, 90.3, 71.9, 48.8, 30.1 | null | [(155.1, None, None), (150.5, None, None), (142.4, None, None), (135.2, None, None), (133.7, None, None), (127.7, None, None), (126.7, None, None), (122.5, None, None), (90.3, None, None), (71.9, None, None), (48.8, None, None), (30.1, None, None)] | 12 | 12 | 12 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCCOc1ccc(NC(C)=O)cc1 | 12 | 12 | [0.12040566 0.59296879 0.33304866 0.64296876] | [0.11819637 0.64726565 0.87929265 0.77226565] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.30 (m, 2H), 6.89-6.74 (m, 2H), 4.01 (td, J = 6.1, 2.3 Hz, 2H), 3.49 (td, J = 6.7, 1.7 Hz, 2H), 2.19-2.08 (m, 3H), 2.08-1.96 (m, 2H) | null | [('m', [], '2H', 7.44, 7.3), ('m', [], '2H', 6.89, 6.74), ('td', ['6.1Hz', '2.3Hz'], '2H', 4.01, 4.01), ('td', ['6.7Hz', '1.7Hz'], '2H', 3.49, 3.49), ('m', [], '3H', 2.19, 2.08), ('m', [], '2H', 2.08, 1.96)] | 14 | 7 | 13 |
10.1002_adsc.202400680 | [N-]=[N+]=NCCCOc1ccc(NC(C)=O)cc1 | 12 | 12 | [0.12040566 0.59296879 0.33304866 0.64296876] | [0.11819637 0.64726565 0.87929265 0.77226565] | 13C NMR | 101 MHz | CDCl3 | 168.4, 155.6, 131.4, 122.1, 114.9, 65.0, 48.4, 28.9, 24.4 | null | [(168.4, None, None), (155.6, None, None), (131.4, None, None), (122.1, None, None), (114.9, None, None), (65.0, None, None), (48.4, None, None), (28.9, None, None), (24.4, None, None)] | 11 | 9 | 9 |
10.1002_adsc.202400680 | ClCC/C(=C(\c1ccccc1)c1ccc(OCCn2cc(-c3ccccc3)nn2)cc1)c1ccccc1 | 17 | 17 | [0.12068181 0.16660157 0.4343993 0.26582032] | [0.11819637 0.27050783 0.87929265 0.39238284] | 1H NMR | 400 MHz | CDCl3 | 7.88 (s, 1H), 7.84-7.77 (m, 2H), 7.45-7.39 (m, 2H), 7.39-7.32 (m, 3H), 7.32-7.26 (m, 3H), 7.22-7.16 (m, 2H), 7.16-7.08 (m, 3H), 6.84-6.76 (m, 2H), 6.59-6.49 (m, 2H), 4.72 (t, J = 5.0 Hz, 2H), 4.26 (t, J = 5.0 Hz, 2H), 3.41 (t, J = 7.4 Hz, 2H), 2.92 (t, J = 7.4 Hz, 2H) | null | [('s', [], '1H', 7.88, 7.88), ('m', [], '2H', 7.84, 7.77), ('m', [], '2H', 7.45, 7.39), ('m', [], '3H', 7.39, 7.32), ('m', [], '3H', 7.32, 7.26), ('m', [], '2H', 7.22, 7.16), ('m', [], '3H', 7.16, 7.08), ('m', [], '2H', 6.84, 6.76), ('m', [], '2H', 6.59, 6.49), ('t', ['5.0Hz'], '2H', 4.72, 4.72), ('t', ['5.0Hz'], '2H',... | 28 | 16 | 28 |
10.1002_adsc.202400680 | ClCC/C(=C(\c1ccccc1)c1ccc(OCCn2cc(-c3ccccc3)nn2)cc1)c1ccccc1 | 17 | 17 | [0.12068181 0.16660157 0.4343993 0.26582032] | [0.11819637 0.27050783 0.87929265 0.39238284] | 13C NMR | 101 MHz | CDCl3 | 159.8, 156.2, 147.9, 142.8, 141.6, 141.0, 136.1, 135.8, 132.0, 129.6, 129.5, 128.5, 128.4, 127.2, 127.2, 126.8, 123.5, 120.1, 114.4, 113.7, 66.4, 55.5, 49.9, 42.9, 38.7 | null | [(159.8, None, None), (156.2, None, None), (147.9, None, None), (142.8, None, None), (141.6, None, None), (141.0, None, None), (136.1, None, None), (135.8, None, None), (132.0, None, None), (129.6, None, None), (129.5, None, None), (128.5, None, None), (128.4, None, None), (127.2, None, None), (127.2, None, None), (126... | 32 | 24 | 25 |
10.1002_adsc.202400680 | O(c1ccc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)cc1)C | 17 | 17 | [0.12040566 0.44375001 0.4832796 0.54375003] | [0.1187487 0.54804692 0.87874031 0.68554695] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 1.3 Hz, 1H), 7.67-7.61 (m, 2H), 7.31-7.24 (m, 2H), 7.19 (tt, J = 8.1, 1.5 Hz, 3H), 7.14-7.08 (m, 2H), 7.08-7.01 (m, 3H), 6.86 (dd, J = 8.7, 1.6 Hz, 2H), 6.74-6.67 (m, 2H), 6.45 (dd, J = 8.7, 1.6 Hz, 2H), 4.61 (dd, J = 5.6, 4.6 Hz, 2H), 4.20-4.10 (m, 2H), 3.75 (d, J = 1.4 Hz, 3H), 3.32 (dd, J = 8.0, 6.8 Hz,... | null | [('d', ['1.3Hz'], '1H', 7.7, 7.7), ('m', [], '2H', 7.67, 7.61), ('m', [], '2H', 7.31, 7.24), ('tt', ['8.1Hz', '1.5Hz'], '3H', 7.19, 7.19), ('m', [], '2H', 7.14, 7.08), ('m', [], '3H', 7.08, 7.01), ('dd', ['8.7Hz', '1.6Hz'], '2H', 6.86, 6.86), ('m', [], '2H', 6.74, 6.67), ('dd', ['8.7Hz', '1.6Hz'], '2H', 6.45, 6.45), ('... | 30 | 16 | 30 |
10.1002_adsc.202400680 | O(c1ccc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)cc1)C | 17 | 17 | [0.12040566 0.44375001 0.4832796 0.54375003] | [0.1187487 0.54804692 0.87874031 0.68554695] | 13C NMR | 101 MHz | CDCl3 | 159.8, 156.2, 147.9, 142.8, 141.6, 141.0, 136.1, 135.8, 132.0, 129.6, 129.5, 128.5, 128.4, 127.2, 127.2, 126.8, 123.5, 120.1, 114.4, 113.7, 66.4, 55.5, 49.9, 42.9, 38.7 | null | [(159.8, None, None), (156.2, None, None), (147.9, None, None), (142.8, None, None), (141.6, None, None), (141.0, None, None), (136.1, None, None), (135.8, None, None), (132.0, None, None), (129.6, None, None), (129.5, None, None), (128.5, None, None), (128.4, None, None), (127.2, None, None), (127.2, None, None), (126... | 33 | 25 | 25 |
10.1002_adsc.202400680 | Fc1ccc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)cc1 | 17 | 17 | [0.12040566 0.73671876 0.46118677 0.83671878] | [0.11819637 0.84140631 0.87818797 0.90234382] | 1H NMR | 400 MHz | CDCl3 | 7.84 (s, 1H), 7.80-7.73 (m, 2H), 7.40-7.33 (m, 2H), 7.32-7.26 (m, 3H), 7.22-7.16 (m, 2H), 7.16-7.08 (m, 5H), 6.80 (d, J = 8.8 Hz, 2H), 6.54 (d, J = 8.8 Hz, 2H), 4.72 (t, J = 5.0 Hz, 2H), 4.26 (t, J = 5.0 Hz, 2H), 3.41 (t, J = 7.3 Hz, 2H), 2.92 (t, J = 7.4 Hz, 2H) | null | [('s', [], '1H', 7.84, 7.84), ('m', [], '2H', 7.8, 7.73), ('m', [], '2H', 7.4, 7.33), ('m', [], '3H', 7.32, 7.26), ('m', [], '2H', 7.22, 7.16), ('m', [], '5H', 7.16, 7.08), ('d', ['8.8Hz'], '2H', 6.8, 6.8), ('d', ['8.8Hz'], '2H', 6.54, 6.54), ('t', ['5.0Hz'], '2H', 4.72, 4.72), ('t', ['5.0Hz'], '2H', 4.26, 4.26), ('t',... | 27 | 15 | 27 |
10.1002_adsc.202400680 | Fc1ccc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)cc1 | 17 | 17 | [0.12040566 0.73671876 0.46118677 0.83671878] | [0.11819637 0.84140631 0.87818797 0.90234382] | 13C NMR | 101 MHz | CDCl3 | 161.6, 156.1, 142.8, 141.6, 141.0, 136.2, 135.9, 132.0, 129.7, 129.5, 128.5, 128.4, 127.7, 127.6, 127.2, 126.8, 120.6, 116.0, 115.8, 113.7, 66.4, 50.0, 42.9, 38.7 | null | [(161.6, None, None), (156.1, None, None), (142.8, None, None), (141.6, None, None), (141.0, None, None), (136.2, None, None), (135.9, None, None), (132.0, None, None), (129.7, None, None), (129.5, None, None), (128.5, None, None), (128.4, None, None), (127.7, None, None), (127.6, None, None), (127.2, None, None), (126... | 32 | 24 | 24 |
10.1002_adsc.202400680 | Fc1ccc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)cc1 | 17 | 17 | [0.12040566 0.73671876 0.46118677 0.83671878] | [0.11819637 0.84140631 0.87818797 0.90234382] | 19F NMR | 376 MHz | CDCl3 | -113.61 | null | [(-113.61, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202400680 | ClCC/C(=C(\c1ccccc1)c1ccc(OCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)cc1)c1ccccc1 | 18 | 18 | [0.12068181 0.19697266 0.49846838 0.29531251] | [0.11819637 0.30117189 0.87929265 0.42421876] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 8.1 Hz, 3H), 7.62-7.51 (m, 4H), 7.38 (t, J = 7.5 Hz, 2H), 7.28 (t, J = 7.3 Hz, 3H), 7.24-7.17 (m, 3H), 7.15-7.08 (m, 2H), 7.08-7.01 (m, 3H), 6.77-6.68 (m, 2H), 6.51-6.43 (m, 2H), 4.66 (t, J = 4.9 Hz, 2H), 4.19 (t, J = 4.9 Hz, 2H), 3.33 (t, J = 7.4 Hz, 2H), 2.84 (t, J = 7.4 Hz, 2H) | null | [('d', ['8.1Hz'], '3H', 7.81, 7.81), ('m', [], '4H', 7.62, 7.51), ('t', ['7.5Hz'], '2H', 7.38, 7.38), ('t', ['7.3Hz'], '3H', 7.28, 7.28), ('m', [], '3H', 7.24, 7.17), ('m', [], '2H', 7.15, 7.08), ('m', [], '3H', 7.08, 7.01), ('m', [], '2H', 6.77, 6.68), ('m', [], '2H', 6.51, 6.43), ('t', ['4.9Hz'], '2H', 4.66, 4.66), (... | 32 | 18 | 32 |
10.1002_adsc.202400680 | ClCC/C(=C(\c1ccccc1)c1ccc(OCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)cc1)c1ccccc1 | 18 | 18 | [0.12068181 0.19697266 0.49846838 0.29531251] | [0.11819637 0.30117189 0.87929265 0.42421876] | 13C NMR | 101 MHz | CDCl3 | 156.2, 142.8, 141.6, 141.1, 141.0, 140.8, 136.1, 135.8, 132.0, 129.7, 129.6, 129.5, 129.0, 128.5, 128.4, 127.7, 127.6, 127.2, 127.14, 127.1 126.8, 126.3, 120.9, 113.7, 66.4, 50.0, 42.9, 38.7 | null | [(156.2, None, None), (127.1, None, None), (142.8, None, None), (141.6, None, None), (141.1, None, None), (141.0, None, None), (140.8, None, None), (136.1, None, None), (135.8, None, None), (132.0, None, None), (129.7, None, None), (129.6, None, None), (129.5, None, None), (129.0, None, None), (128.5, None, None), (128... | 38 | 28 | 28 |
10.1002_adsc.202400680 | O(c1cc(OC)cc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)c1)C | 18 | 18 | [0.12095797 0.47890626 0.46615767 0.58203129] | [0.11819637 0.58593754 0.87818797 0.72343753] | 1H NMR | 400 MHz | CDCl3 | 7.74 (s, 1H), 7.38 (d, J = 1.9 Hz, 1H), 7.29 (t, J = 7.1 Hz, 2H), 7.24-7.15 (m, 4H), 7.15-7.08 (m, 2H), 7.08-7.01 (m, 3H), 6.83 (d, J = 8.3 Hz, 1H), 6.73 (d, J = 8.7 Hz, 2H), 6.47 (d, J = 8.8 Hz, 2H), 4.63 (t, J = 5.0 Hz, 2H), 4.18 (t, J = 5.0 Hz, 2H), 3.88 (s, 3H), 3.84 (s, 3H), 3.33 (t, J = 7.4 Hz, 2H), 2.84 (t, J = ... | null | [('s', [], '1H', 7.74, 7.74), ('d', ['1.9Hz'], '1H', 7.38, 7.38), ('t', ['7.1Hz'], '2H', 7.29, 7.29), ('m', [], '4H', 7.24, 7.15), ('m', [], '2H', 7.15, 7.08), ('m', [], '3H', 7.08, 7.01), ('d', ['8.3Hz'], '1H', 6.83, 6.83), ('d', ['8.7Hz'], '2H', 6.73, 6.73), ('d', ['8.8Hz'], '2H', 6.47, 6.47), ('t', ['5.0Hz'], '2H', ... | 32 | 16 | 32 |
10.1002_adsc.202400680 | O(c1cc(OC)cc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)c1)C | 18 | 18 | [0.12095797 0.47890626 0.46615767 0.58203129] | [0.11819637 0.58593754 0.87818797 0.72343753] | 13C NMR | 101 MHz | CDCl3 | 156.1, 149.5, 149.3, 147.9, 142.8, 141.6, 140.9, 136.1, 135.8, 132.0, 129.6, 129.5, 128.5, 128.4, 127.1, 126.8, 123.7, 120.3, 118.4, 113.7, 111.6, 109.2, 66.4, 56.2, 56.1, 49.9, 42.9, 38.7 | null | [(156.1, None, None), (149.5, None, None), (149.3, None, None), (147.9, None, None), (142.8, None, None), (141.6, None, None), (140.9, None, None), (136.1, None, None), (135.8, None, None), (132.0, None, None), (129.6, None, None), (129.5, None, None), (128.5, None, None), (128.4, None, None), (127.1, None, None), (126... | 34 | 25 | 28 |
10.1002_adsc.202400680 | CC(C)(C)c1ccc(-c2cn(CCOc3ccc(C(=C(CCCl)c4ccccc4)c4ccccc4)cc3)nn2)cc1 | 18 | 18 | [0.12054373 0.78125007 0.47830869 0.87968753] | [0.11930102 0.88437506 0.87708339 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.85 (s, 1H), 7.73 (d, J = 8.4 Hz, 2H), 7.47-7.41 (m, 2H), 7.36 (t, J = 7.2 Hz, 2H), 7.32-7.25 (m, 3H), 7.22-7.16 (m, 2H), 7.13 (td, J = 6.2, 1.4 Hz, 3H), 6.82-6.77 (m, 2H), 6.56-6.51 (m, 2H), 4.71 (t, J = 5.0 Hz, 2H), 4.25 (t, J = 5.0 Hz, 2H), 3.41 (t, J = 7.4 Hz, 2H), 2.92 (t, J = 7.4 Hz, 2H), 1.35 (s, 9H) | null | [('s', [], '1H', 7.85, 7.85), ('d', ['8.4Hz'], '2H', 7.73, 7.73), ('m', [], '2H', 7.47, 7.41), ('t', ['7.2Hz'], '2H', 7.36, 7.36), ('m', [], '3H', 7.32, 7.25), ('m', [], '2H', 7.22, 7.16), ('td', ['6.2Hz', '1.4Hz'], '3H', 7.13, 7.13), ('m', [], '2H', 6.82, 6.77), ('m', [], '2H', 6.56, 6.51), ('t', ['5.0Hz'], '2H', 4.71... | 36 | 16 | 36 |
10.1002_adsc.202400680 | CC(C)(C)c1ccc(-c2cn(CCOc3ccc(C(=C(CCCl)c4ccccc4)c4ccccc4)cc3)nn2)cc1 | 18 | 18 | [0.12054373 0.78125007 0.47830869 0.87968753] | [0.11930102 0.88437506 0.87708339 0.91406257] | 13C NMR | 101 MHz | CDCl3 | 156.2, 151.4, 142.8, 141.6, 141.0, 136.1, 135.8, 132.0, 129.6, 129.5, 128.5, 128.4, 127.9, 127.2, 126.8, 125.9, 125.7, 120.6, 113.7, 66.4, 49.9, 42.9, 38.7, 34.8, 31.4 | null | [(156.2, None, None), (151.4, None, None), (142.8, None, None), (141.6, None, None), (141.0, None, None), (136.1, None, None), (135.8, None, None), (132.0, None, None), (129.6, None, None), (129.5, None, None), (128.5, None, None), (128.4, None, None), (127.9, None, None), (127.2, None, None), (126.8, None, None), (125... | 36 | 26 | 25 |
10.1002_adsc.202400680 | ClCC/C(=C(\c1ccccc1)c1ccc(OCCn2cc(-c3cccs3)nn2)cc1)c1ccccc1 | 19 | 19 | [0.12054373 0.23320314 0.42749531 0.33242189] | [0.11819637 0.33710938 0.87818797 0.4605469 ] | 1H NMR | 400 MHz | CDCl3 | 7.68 (s, 1H), 7.55 (dd, J = 3.0, 1.2 Hz, 1H), 7.33 (dd, J = 5.0, 1.3 Hz, 1H), 7.28-7.24 (m, 3H), 7.19 (td, J = 6.6, 1.3 Hz, 3H), 7.12-7.08 (m, 2H), 7.04 (dq, J = 5.7, 2.0 Hz, 3H), 6.71 (d, J = 8.8 Hz, 2H), 6.44 (d, J = 8.8 Hz, 2H), 4.58 (t, J = 5.0 Hz, 2H), 4.13 (t, J = 5.0 Hz, 2H), 3.32 (t, J = 7.4 Hz, 2H), 2.83 (t, J... | null | [('s', [], '1H', 7.68, 7.68), ('dd', ['3.0Hz', '1.2Hz'], '1H', 7.55, 7.55), ('dd', ['5.0Hz', '1.3Hz'], '1H', 7.33, 7.33), ('m', [], '3H', 7.28, 7.24), ('td', ['6.6Hz', '1.3Hz'], '3H', 7.19, 7.19), ('m', [], '2H', 7.12, 7.08), ('dq', ['5.7Hz', '2.0Hz'], '3H', 7.04, 7.04), ('d', ['8.8Hz'], '2H', 6.71, 6.71), ('d', ['8.8H... | 26 | 16 | 26 |
10.1002_adsc.202400680 | ClCC/C(=C(\c1ccccc1)c1ccc(OCCn2cc(-c3cccs3)nn2)cc1)c1ccccc1 | 19 | 19 | [0.12054373 0.23320314 0.42749531 0.33242189] | [0.11819637 0.33710938 0.87818797 0.4605469 ] | 13C NMR | 101 MHz | CDCl3 | 156.0, 144.0, 142.7, 141.5, 140.8, 136.0, 135.7, 131.9, 131.8, 129.5, 129.4, 128.4, 128.3, 127.0, 126.7, 126.3, 125.9, 121.1, 120.6, 113.6, 66.2, 49.8, 42.8, 38.6 | null | [(156.0, None, None), (144.0, None, None), (142.7, None, None), (141.5, None, None), (140.8, None, None), (136.0, None, None), (135.7, None, None), (131.9, None, None), (131.8, None, None), (129.5, None, None), (129.4, None, None), (128.4, None, None), (128.3, None, None), (127.0, None, None), (126.7, None, None), (126... | 30 | 24 | 24 |
10.1002_adsc.202400680 | C(c1ccc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)cc1)(F)(F)F | 19 | 19 | [0.12040566 0.51562504 0.47886103 0.61406253] | [0.11930102 0.61953126 0.87818797 0.74296878] | 1H NMR | 400 MHz | CDCl3 | 7.95 (s, 1H), 7.91 (d, J = 8.1 Hz, 2H), 7.66 (d, J = 8.2 Hz, 2H), 7.35 (ddd, J = 7.7, 6.7, 1.1 Hz, 2H), 7.31-7.24 (m, 3H), 7.21-7.09 (m, 5H), 6.84-6.77 (m, 2H), 6.54 (d, J = 8.8 Hz, 2H), 4.71 (t, J = 4.9 Hz, 2H), 4.25 (t, J = 4.9 Hz, 2H), 3.40 (t, J = 7.4 Hz, 2H), 2.91 (t, J = 7.4 Hz, 2H) | null | [('s', [], '1H', 7.95, 7.95), ('d', ['8.1Hz'], '2H', 7.91, 7.91), ('d', ['8.2Hz'], '2H', 7.66, 7.66), ('ddd', ['7.7Hz', '6.7Hz', '1.1Hz'], '2H', 7.35, 7.35), ('m', [], '3H', 7.31, 7.24), ('m', [], '5H', 7.21, 7.09), ('m', [], '2H', 6.84, 6.77), ('d', ['8.8Hz'], '2H', 6.54, 6.54), ('t', ['4.9Hz'], '2H', 4.71, 4.71), ('t... | 27 | 15 | 27 |
10.1002_adsc.202400680 | C(c1ccc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)cc1)(F)(F)F | 19 | 19 | [0.12040566 0.51562504 0.47886103 0.61406253] | [0.11930102 0.61953126 0.87818797 0.74296878] | 13C NMR | 101 MHz | CDCl3 | 156.0, 146.6, 142.8, 141.5, 140.9, 136.2, 135.9, 134.1, 132.0, 129.6, 129.6, 129.5, 128.5, 128.4, 127.2, 126.8, 126.0, 125.9 (q, J = 4.0 Hz), 121.7, 113.7, 66.6, 50.4, 42.9, 38.6 | null | [(156.0, None, None), (146.6, None, None), (142.8, None, None), (141.5, None, None), (140.9, None, None), (136.2, None, None), (135.9, None, None), (134.1, None, None), (132.0, None, None), (129.6, None, None), (129.6, None, None), (129.5, None, None), (128.5, None, None), (128.4, None, None), (127.2, None, None), (126... | 33 | 25 | 24 |
10.1002_adsc.202400680 | C(c1ccc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)cc1)(F)(F)F | 19 | 19 | [0.12040566 0.51562504 0.47886103 0.61406253] | [0.11930102 0.61953126 0.87818797 0.74296878] | 19F NMR | 376 MHz | CDCl3 | -62.60 | null | [(-62.6, None, None)] | 3 | 1 | 1 |
10.1002_adsc.202400680 | ClCC/C(=C(\c1ccccc1)c1ccc(OCCn2cc(-c3ccc4ccccc4c3)nn2)cc1)c1ccccc1 | 19 | 20 | [0.1208199 0.79765628 0.46891927 0.89765629] | [0.1187487 0.08632813 0.87929265 0.22324219] | 1H NMR | 400 MHz | CDCl3 | 8.31 (d, J = 8.4 Hz, 1H), 7.95 (s, 1H), 7.92-7.86 (m, 2H), 7.70 (dd, J = 7.1, 1.2 Hz, 1H), 7.55-7.42 (m, 3H), 7.36 (tt, J = 8.0, 1.6 Hz, 2H), 7.32-7.25 (m, 3H), 7.21-7.10 (m, 5H), 6.81 (d, J = 8.8 Hz, 2H), 6.56 (d, J = 8.8 Hz, 2H), 4.84-4.75 (m, 2H), 4.31 (td, J = 5.0, 2.7 Hz, 2H), 3.41 (t, J = 7.4 Hz, 2H), 2.92 (t, J ... | null | [('d', ['8.4Hz'], '1H', 8.31, 8.31), ('s', [], '1H', 7.95, 7.95), ('m', [], '2H', 7.92, 7.86), ('dd', ['7.1Hz', '1.2Hz'], '1H', 7.7, 7.7), ('m', [], '3H', 7.55, 7.42), ('tt', ['8.0Hz', '1.6Hz'], '2H', 7.36, 7.36), ('m', [], '3H', 7.32, 7.25), ('m', [], '5H', 7.21, 7.1), ('d', ['8.8Hz'], '2H', 6.81, 6.81), ('d', ['8.8Hz... | 30 | 20 | 30 |
10.1002_adsc.202400680 | ClCC/C(=C(\c1ccccc1)c1ccc(OCCn2cc(-c3ccc4ccccc4c3)nn2)cc1)c1ccccc1 | 19 | 20 | [0.1208199 0.79765628 0.46891927 0.89765629] | [0.1187487 0.08632813 0.87929265 0.22324219] | 13C NMR | 101 MHz | CDCl3 | 156.2, 142.8, 141.6, 141.0, 136.1, 135.8, 134.0, 132.0, 131.3, 129.6, 129.5, 129.0, 128.6, 128.5, 128.4, 128.2, 127.4, 127.2, 126.8, 126.7, 126.1, 125.5, 125.48, 123.9, 113.7, 66.4, 50.0, 42.9, 38.7 | null | [(156.2, None, None), (142.8, None, None), (141.6, None, None), (141.0, None, None), (136.1, None, None), (135.8, None, None), (134.0, None, None), (132.0, None, None), (131.3, None, None), (129.6, None, None), (129.5, None, None), (129.0, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (128... | 36 | 30 | 29 |
10.1002_adsc.202400680 | Fc1cc(F)cc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)c1 | 20 | 20 | [0.12068181 0.2808594 0.44102712 0.38281254] | [0.1187487 0.38828127 0.87818797 0.51171879] | 1H NMR | 400 MHz | CDCl3 | 7.81 (s, 1H), 7.33-7.15 (m, 7H), 7.15-6.99 (m, 5H), 6.77-6.61 (m, 3H), 6.51-6.37 (m, 2H), 4.64 (t, J = 5.0 Hz, 2H), 4.17 (t, J = 4.9 Hz, 2H), 3.32 (t, J = 7.4 Hz, 2H), 2.84 (t, J = 7.4 Hz, 2H) | null | [('s', [], '1H', 7.81, 7.81), ('m', [], '7H', 7.33, 7.15), ('m', [], '5H', 7.15, 6.99), ('m', [], '3H', 6.77, 6.61), ('m', [], '2H', 6.51, 6.37), ('t', ['5.0Hz'], '2H', 4.64, 4.64), ('t', ['4.9Hz'], '2H', 4.17, 4.17), ('t', ['7.4Hz'], '2H', 3.32, 3.32), ('t', ['7.4Hz'], '2H', 2.84, 2.84)] | 26 | 15 | 26 |
10.1002_adsc.202400680 | Fc1cc(F)cc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)c1 | 20 | 20 | [0.12068181 0.2808594 0.44102712 0.38281254] | [0.1187487 0.38828127 0.87818797 0.51171879] | 13C NMR | 101 MHz | CDCl3 | 164.8 (d, J = 13 Hz), 162.3 (d, J = 13 Hz), 156.0, 146.1, 142.8, 141.6, 141.0, 136.1 (d, J = 37.4 Hz), 133.9, 132.0, 129.6, 129.5, 128.5, 128.4, 127.2, 126.8, 121.6, 113.7, 108.8 (d, J = 8 Hz), 108.6 (d, J = 7 Hz), 103.5 (t, J = 25.2 Hz), 66.2, 50.1, 42.9, 38.7 | null | [(164.8, 'd', 13.0), (162.3, 'd', 13.0), (156.0, None, None), (146.1, None, None), (142.8, None, None), (141.6, None, None), (141.0, None, None), (136.1, 'd', 37.4), (133.9, None, None), (132.0, None, None), (129.6, None, None), (129.5, None, None), (128.5, None, None), (128.4, None, None), (127.2, None, None), (126.8,... | 32 | 24 | 25 |
10.1002_adsc.202400680 | Fc1cc(F)cc(-c2cn(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)nn2)c1 | 20 | 20 | [0.12068181 0.2808594 0.44102712 0.38281254] | [0.1187487 0.38828127 0.87818797 0.51171879] | 19F NMR | 376 MHz | CDCl3 | -109.29 | null | [(-109.29, None, None)] | 2 | 1 | 1 |
10.1002_adsc.202400680 | O(c1ccc(CCn2cc(-c3cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c3)nn2)cc1)C | 21 | 21 | [0.11985333 0.27578126 0.52304659 0.35625003] | [0.11819637 0.3603516 0.87818797 0.45546876] | 1H NMR | 400 MHz | CDCl3 | 8.47 (bs, 1H), 8.11 (bs, 1H), 7.78 (bs, 1H), 7.65-7.44 (m, 2H), 7.38 (d, J = 7.4 Hz, 1H), 7.29-7.24 (m, 2H), 6.96 (d, J = 8.0 Hz, 2H), 6.76 (d, J = 8.2 Hz, 2H), 4.47 (t, J = 7.2 Hz, 2H), 4.21 (bs, 2H), 4.16-3.99 (m, 2H), 3.71 (s, 7H), 3.35 (s, 3H), 3.34 (s, 3H), 3.08 (t, J = 7.2 Hz, 2H) | null | [('brs', [], '1H', 8.47, 8.47), ('brs', [], '1H', 8.11, 8.11), ('brs', [], '1H', 7.78, 7.78), ('m', [], '2H', 7.65, 7.44), ('d', ['7.4Hz'], '1H', 7.38, 7.38), ('m', [], '2H', 7.29, 7.24), ('d', ['8.0Hz'], '2H', 6.96, 6.96), ('d', ['8.2Hz'], '2H', 6.76, 6.76), ('t', ['7.2Hz'], '2H', 4.47, 4.47), ('brs', [], '2H', 4.21, ... | 34 | 20 | 33 |
10.1002_adsc.202400680 | O(c1ccc(CCn2cc(-c3cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c3)nn2)cc1)C | 21 | 21 | [0.11985333 0.27578126 0.52304659 0.35625003] | [0.11819637 0.3603516 0.87818797 0.45546876] | 13C NMR | 101 MHz | CDCl3 | 158.7, 154.2, 149.2, 139.5, 131.2, 129.8, 129.4, 129.0, 122.0, 121.3, 120.7, 119.3, 114.3, 103.40, 70.9, 70.5, 69.2, 68.5, 59.2, 55.3, 52.0, 35.8 | null | [(158.7, None, None), (154.2, None, None), (149.2, None, None), (139.5, None, None), (131.2, None, None), (129.8, None, None), (129.4, None, None), (129.0, None, None), (122.0, None, None), (121.3, None, None), (120.7, None, None), (119.3, None, None), (114.3, None, None), (103.4, None, None), (70.9, None, None), (70.5... | 31 | 29 | 22 |
10.1002_adsc.202400680 | COCCOc1cc2ncnc(Nc3cccc(-c4cn(Cc5cccc6ccccc56)nn4)c3)c2cc1OCCOC | 21 | 21 | [0.11985333 0.50625001 0.47333783 0.58671878] | [0.11819637 0.59179691 0.87929265 0.6738282 ] | 1H NMR | 400 MHz | CDCl3 | 8.43-7.60 (m, 7H), 7.59-7.02 (m, 8H), 5.92 (bs, 2H), 4.27 (bs, 4H), 3.81-3.72 (m, 4H), 3.40 (s, 3H), 3.37 (s, 3H) | null | [('m', [], '7H', 8.43, 7.6), ('m', [], '8H', 7.59, 7.02), ('brs', [], '2H', 5.92, 5.92), ('brs', [], '4H', 4.27, 4.27), ('m', [], '4H', 3.81, 3.72), ('s', [], '3H', 3.4, 3.4), ('s', [], '3H', 3.37, 3.37)] | 32 | 23 | 31 |
10.1002_adsc.202400680 | COCCOc1cc2ncnc(Nc3cccc(-c4cn(Cc5cccc6ccccc56)nn4)c3)c2cc1OCCOC | 21 | 21 | [0.11985333 0.50625001 0.47333783 0.58671878] | [0.11819637 0.59179691 0.87929265 0.6738282 ] | 13C NMR | 101 MHz | CDCl3 | 139.4, 134.0, 131.2, 130.1, 130.0, 129.6, 129.0, 127.9, 127.4, 126.5, 125.5, 122.9, 122.1, 121.3, 119.1, 71.1, 70.7, 69.4, 68.7, 59.3, 52.5 | null | [(139.4, None, None), (134.0, None, None), (131.2, None, None), (130.1, None, None), (130.0, None, None), (129.6, None, None), (129.0, None, None), (127.9, None, None), (127.4, None, None), (126.5, None, None), (125.5, None, None), (122.9, None, None), (122.1, None, None), (121.3, None, None), (119.1, None, None), (71.... | 33 | 33 | 21 |
10.1002_adsc.202400680 | Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c4)nn3)CC2)cc1 | 21 | 21 | [0.11985333 0.72031256 0.47168087 0.80000004] | [0.1187487 0.80625006 0.88094957 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 8.54 (bs, 1H), 8.28 (bs, 1H), 8.09 (s, 1H), 7.77 (d, J = 4.8 Hz, 2H), 7.60 (d, J = 8.0 Hz, 2H), 7.52-7.36 (m, 2H), 7.31 (dd, J = 7.9, 5.3 Hz, 3H), 7.16 (s, 1H), 4.39-4.24 (m, 1H), 4.17 (t, J = 4.6 Hz, 4H), 3.86-3.71 (m, 4H), 3.68 (t, J = 4.3 Hz, 2H), 3.38 (s, 3H), 3.34 (s, 3H), 2.49-2.37 (m, 2H), 2.40 (s, 3H), 2.17-2.0... | null | [('brs', [], '1H', 8.54, 8.54), ('brs', [], '1H', 8.28, 8.28), ('s', [], '1H', 8.09, 8.09), ('d', ['4.8Hz'], '2H', 7.77, 7.77), ('d', ['8.0Hz'], '2H', 7.6, 7.6), ('m', [], '2H', 7.52, 7.36), ('dd', ['7.9Hz', '5.3Hz'], '3H', 7.31, 7.31), ('s', [], '1H', 7.16, 7.16), ('m', [], '1H', 4.39, 4.24), ('t', ['4.6Hz'], '4H', 4.... | 39 | 21 | 39 |
10.1002_adsc.202400680 | Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c4)nn3)CC2)cc1 | 21 | 21 | [0.11985333 0.72031256 0.47168087 0.80000004] | [0.1187487 0.80625006 0.88094957 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 154.5, 149.0, 147.5, 144.1, 139.6, 133.0, 131.1, 130.0, 129.5, 127.7, 122.0, 121.2, 119.2, 118.1, 102.8, 70.9, 70.5, 69.1, 68.4, 59.3, 59.3, 57.1, 45.1, 31.7, 21.6 | null | [(154.5, None, None), (149.0, None, None), (147.5, None, None), (144.1, None, None), (139.6, None, None), (133.0, None, None), (131.1, None, None), (130.0, None, None), (129.5, None, None), (127.7, None, None), (122.0, None, None), (121.2, None, None), (119.2, None, None), (118.1, None, None), (102.8, None, None), (70.... | 34 | 30 | 25 |
10.1002_adsc.202400680 | COCCOc1cc2ncnc(Nc3cccc(-c4cn(CCCn5cc(Br)c6ccccc6c5=O)nn4)c3)c2cc1OCCOC | 22 | 22 | [0.12040566 0.17285158 0.51310483 0.27441408] | [0.1187487 0.28007814 0.87874031 0.41914063] | 13C NMR | 101 MHz | CDCl3 | 161.7, 156.7, 154.6, 149.1, 147.7, 139.5, 135.6, 133.3, 132.2, 131.2, 129.6, 128.2, 128.2, 126.3, 126.1, 121.9, 121.3, 120.6, 119.0, 108.5, 103.0, 100.6, 71.0, 70.6, 69.3, 68.5, 59.3, 47.7, 46.8, 29.8 | null | [(161.7, None, None), (156.7, None, None), (154.6, None, None), (149.1, None, None), (147.7, None, None), (139.5, None, None), (135.6, None, None), (133.3, None, None), (132.2, None, None), (131.2, None, None), (129.6, None, None), (128.2, None, None), (128.2, None, None), (126.3, None, None), (126.1, None, None), (121... | 34 | 34 | 30 |
10.1002_adsc.202400680 | COCCOc1cc2ncnc(Nc3cccc(-c4cn(Cc5cccc(OC(=O)OC(C)(C)C)c5)nn4)c3)c2cc1OCCOC | 22 | 22 | [0.11985333 0.46953128 0.52304659 0.54921876] | [0.11819637 0.55468754 0.87818797 0.66250001] | 1H NMR | 400 MHz | CDCl3 | 8.36 (bs, 1H), 8.04 (bs, 1H), 7.78 (bs, 1H), 7.65 (s, 1H), 7.41 (d, J = 7.3 Hz, 2H), 7.34-7.14 (m, 3H), 6.98 (q, J = 7.1 Hz, 3H), 5.43 (s, 2H), 4.14 (bs, 4H), 3.69 (d, J = 20.2 Hz, 4H), 3.33 (s, 3H), 3.31 (s, 3H), 1.30 (s, 9H) | null | [('brs', [], '1H', 8.36, 8.36), ('brs', [], '1H', 8.04, 8.04), ('brs', [], '1H', 7.78, 7.78), ('s', [], '1H', 7.65, 7.65), ('d', ['7.3Hz'], '2H', 7.41, 7.41), ('m', [], '3H', 7.34, 7.14), ('q', ['7.1Hz'], '3H', 6.98, 6.98), ('s', [], '2H', 5.43, 5.43), ('brs', [], '4H', 4.14, 4.14), ('d', ['20.2Hz'], '4H', 3.69, 3.69),... | 38 | 21 | 37 |
10.1002_adsc.202400680 | COCCOc1cc2ncnc(Nc3cccc(-c4cn(Cc5cccc(OC(=O)OC(C)(C)C)c5)nn4)c3)c2cc1OCCOC | 22 | 22 | [0.11985333 0.46953128 0.52304659 0.54921876] | [0.11819637 0.55468754 0.87818797 0.66250001] | 13C NMR | 101 MHz | CDCl3 | 177.2, 154.1, 151.5, 149.1, 148.0, 139.5, 136.2, 131.0, 130.1, 129.4, 125.1, 121.9, 121.2, 120.3, 119.1, 103.4, 70.8, 70.5, 69.0, 68.4, 59.1, 53.6, 39.1, 27.1 | null | [(177.2, None, None), (154.1, None, None), (151.5, None, None), (149.1, None, None), (148.0, None, None), (139.5, None, None), (136.2, None, None), (131.0, None, None), (130.1, None, None), (129.4, None, None), (125.1, None, None), (121.9, None, None), (121.2, None, None), (120.3, None, None), (119.1, None, None), (103... | 34 | 32 | 24 |
10.1002_adsc.202400680 | C[Si](C)(C)OCCc1ccc(OC)cc1 | 22 | 22 | [0.44903575 0.75859378 0.62909192 0.79921876] | [0.11819637 0.81562504 0.87818797 0.90937504] | 1H NMR | 400 MHz | CDCl3 | 7.18-7.08 (m, 2H), 6.90-6.80 (m, 2H), 3.79 (s, 3H), 3.75 (t, J = 7.3 Hz, 2H), 2.79 (t, J = 7.3 Hz, 2H), 0.09 (s, 9H) | null | [('m', [], '2H', 7.18, 7.08), ('m', [], '2H', 6.9, 6.8), ('s', [], '3H', 3.79, 3.79), ('t', ['7.3Hz'], '2H', 3.75, 3.75), ('t', ['7.3Hz'], '2H', 2.79, 2.79), ('s', [], '9H', 0.09, 0.09)] | 20 | 6 | 20 |
10.1002_adsc.202400680 | C[Si](C)(C)OCCc1ccc(OC)cc1 | 22 | 22 | [0.44903575 0.75859378 0.62909192 0.79921876] | [0.11819637 0.81562504 0.87818797 0.90937504] | 13C NMR | 101 MHz | CDCl3 | 158.3, 131.2, 130.1, 113.9, 64.2, 55.4, 38.7,-0.4 | null | [(158.3, None, None), (131.2, None, None), (130.1, None, None), (113.9, None, None), (64.2, None, None), (55.4, None, None), (38.7, None, None), (-0.4, None, None)] | 12 | 8 | 8 |
10.1002_adsc.202400680 | C[Si](C)(C)OCCc1ccc(OC)cc1 | 23 | 23 | [0.44958809 0.16464844 0.63074889 0.2046875 ] | [0.11819637 0.21875002 0.87818797 0.328125 ] | 1H NMR | 400 MHz | CDCl3 | 7.18-7.08 (m, 2H), 6.90-6.80 (m, 2H), 3.79 (s, 3H), 3.75 (t, J = 7.3 Hz, 2H), 2.79 (t, J = 7.3 Hz, 2H), 0.09 (s, 9H) | null | [('m', [], '2H', 7.18, 7.08), ('m', [], '2H', 6.9, 6.8), ('s', [], '3H', 3.79, 3.79), ('t', ['7.3Hz'], '2H', 3.75, 3.75), ('t', ['7.3Hz'], '2H', 2.79, 2.79), ('s', [], '9H', 0.09, 0.09)] | 20 | 6 | 20 |
10.1002_adsc.202400680 | C[Si](C)(C)OCCc1ccc(OC)cc1 | 23 | 23 | [0.44958809 0.16464844 0.63074889 0.2046875 ] | [0.11819637 0.21875002 0.87818797 0.328125 ] | 13C NMR | 101 MHz | CDCl3 | 158.2, 131.2, 130.1, 113.9, 64.2, 55.3, 38.7,-0.4 | null | [(158.2, None, None), (131.2, None, None), (130.1, None, None), (113.9, None, None), (64.2, None, None), (55.3, None, None), (38.7, None, None), (-0.4, None, None)] | 12 | 8 | 8 |
10.1002_adsc.202400680 | COc1ccc(CCF)cc1 | 23 | 23 | [0.45179734 0.60546879 0.59871435 0.64609381] | [0.11819637 0.6589844 0.87763573 0.78164064] | 1H NMR | 400 MHz | CDCl3 | 7.16 (d, J = 8.5 Hz, 2H), 6.93-6.80 (m, 2H), 4.60 (dt, J = 47.1, 6.6 Hz, 2H), 3.80 (s, 3H), 2.97 (dt, J = 22.8, 6.6 Hz, 2H) | null | [('d', ['8.5Hz'], '2H', 7.16, 7.16), ('m', [], '2H', 6.93, 6.8), ('dt', ['47.1Hz', '6.6Hz'], '2H', 4.6, 4.6), ('s', [], '3H', 3.8, 3.8), ('dt', ['22.8Hz', '6.6Hz'], '2H', 2.97, 2.97)] | 11 | 5 | 11 |
10.1002_adsc.202400680 | COc1ccc(CCF)cc1 | 23 | 23 | [0.45179734 0.60546879 0.59871435 0.64609381] | [0.11819637 0.6589844 0.87763573 0.78164064] | 13C NMR | 101 MHz | CDCl3 | 158.5, 129.9, 127.4, 114.0, 84.3 (d, J = 168.67 Hz), 55.3, 36.1 (d, J = 20.0 Hz) | null | [(158.5, None, None), (129.9, None, None), (127.4, None, None), (114.0, None, None), (84.3, 'd', 168.67), (55.3, None, None), (36.1, 'd', 20.0)] | 9 | 7 | 7 |
10.1002_adsc.202400680 | COc1ccc(CCOS(=O)(=O)c2cccc(S(=O)(=O)OCCc3ccc(OC)cc3)c2)cc1 | 23 | 24 | [0.44599798 0.84218751 0.83510709 0.89218756] | [0.11819637 0.08691407 0.87929265 0.23632814] | 1H NMR | 400 MHz | CDCl3 | 8.27 (t, J = 1.8 Hz, 1H), 7.94 (dd, J = 7.9, 1.8 Hz, 2H), 7.55 (t, J = 7.9 Hz, 1H), 7.06-6.94 (m, 4H), 6.83-6.71 (m, 4H), 4.27 (t, J = 6.8 Hz, 4H), 3.77 (s, 6H), 2.91 (t, J = 6.8 Hz, 4H) | null | [('t', ['1.8Hz'], '1H', 8.27, 8.27), ('dd', ['7.9Hz', '1.8Hz'], '2H', 7.94, 7.94), ('t', ['7.9Hz'], '1H', 7.55, 7.55), ('m', [], '4H', 7.06, 6.94), ('m', [], '4H', 6.83, 6.71), ('t', ['6.8Hz'], '4H', 4.27, 4.27), ('s', [], '6H', 3.77, 3.77), ('t', ['6.8Hz'], '4H', 2.91, 2.91)] | 26 | 8 | 26 |
10.1002_adsc.202400680 | COc1ccc(CCOS(=O)(=O)c2cccc(S(=O)(=O)OCCc3ccc(OC)cc3)c2)cc1 | 23 | 24 | [0.44599798 0.84218751 0.83510709 0.89218756] | [0.11819637 0.08691407 0.87929265 0.23632814] | 13C NMR | 101 MHz | CDCl3 | 158.82, 138.01, 132.33, 130.48, 129.97, 127.85, 127.14, 114.28, 72.12, 55.37, 34.61 | null | [(158.82, None, None), (138.01, None, None), (132.33, None, None), (130.48, None, None), (129.97, None, None), (127.85, None, None), (127.14, None, None), (114.28, None, None), (72.12, None, None), (55.37, None, None), (34.61, None, None)] | 24 | 11 | 11 |
10.1021_acs.orglett.5b00221 | COc1ccc(C(=O)NC(=O)OC(C)C)cc1 | 2 | 2 | [0.14482931 0.24375002 0.31287555 0.29375001] | [0.14040704 0.24492189 0.86013137 0.37207035] | 1H NMR | 400 MHz | CDCl3 | 7.89 (b, 1H), 7.79 (dd, J = 8.0, 2.0 Hz, 2H), 6.95 (dd, J = 8.0, 2.0 Hz, 2H), 5.09 (spt, J = 6.3 Hz, 1H), 3.87 (s, 3H), 1.33 (d, J = 6.0 Hz, 6H) | null | [('br', [], '1H', 7.89, 7.89), ('dd', ['8.0Hz', '2.0Hz'], '2H', 7.79, 7.79), ('dd', ['8.0Hz', '2.0Hz'], '2H', 6.95, 6.95), ('spt', ['6.3Hz'], '1H', 5.09, 5.09), ('s', [], '3H', 3.87, 3.87), ('d', ['6.0Hz'], '6H', 1.33, 1.33)] | 15 | 6 | 15 |
10.1021_acs.orglett.5b00221 | COc1ccc(C(=O)NC(=O)OC(C)C)cc1 | 2 | 2 | [0.14482931 0.24375002 0.31287555 0.29375001] | [0.14040704 0.24492189 0.86013137 0.37207035] | 13C NMR | 100 MHz | CDCl3 | 164.6, 163.7, 150.9, 130.1, 125.6, 114.4, 70.6, 55.9, 22.2 | null | [(164.6, None, None), (163.7, None, None), (150.9, None, None), (130.1, None, None), (125.6, None, None), (114.4, None, None), (70.6, None, None), (55.9, None, None), (22.2, None, None)] | 12 | 9 | 9 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccccc1 | 2 | 2 | [0.14759323 0.45117191 0.28523637 0.49804691] | [0.13930147 0.44921879 0.85902577 0.57539067] | 1H NMR | 400 MHz | CDCl3 | 8.14 (b, 1H), 7.83-7.81 (m, 2H), 7.57 (t, J = 7.4 Hz, 1H), 7.46 (t, J = 7.9 Hz, 2H), 5.07 (spt, J = 6.3 Hz, 1H), 1.31 (d, J = 6.4 Hz, 6H) | null | [('br', [], '1H', 8.14, 8.14), ('m', [], '2H', 7.83, 7.81), ('t', ['7.4Hz'], '1H', 7.57, 7.57), ('t', ['7.9Hz'], '2H', 7.46, 7.46), ('spt', ['6.3Hz'], '1H', 5.07, 5.07), ('d', ['6.4Hz'], '6H', 1.31, 1.31)] | 13 | 6 | 13 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccccc1 | 2 | 2 | [0.14759323 0.45117191 0.28523637 0.49804691] | [0.13930147 0.44921879 0.85902577 0.57539067] | 13C NMR | 100 MHz | CDCl3 | 165.3, 150.8, 133.5, 133.2, 129.1, 127.9, 70.6, 22.1 | null | [(165.3, None, None), (150.8, None, None), (133.5, None, None), (133.2, None, None), (129.1, None, None), (127.9, None, None), (70.6, None, None), (22.1, None, None)] | 11 | 8 | 8 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc(-c2ccccc2)cc1 | 2 | 2 | [0.1453821 0.65781256 0.33443411 0.72500001] | [0.3482537 0.65390631 0.85902577 0.73515628] | 1H NMR | 400 MHz | CDCl3 | 8.03 (b, 1H), 7.90 (dd, J = 6.6, 1.8 Hz, 2H), 7.69 (dd, J = 6.6, 1.9 Hz, 2H), 7.62 (dd, J = 8.7, 1.5 Hz, 2H), 7.50-7.46 (m, 2H), 7.43-7.39 (m, 1H), 5.11 (spt, J = 6.3 Hz, 1H), 1.34 (d, J = 6.2 Hz, 6H) | null | [('br', [], '1H', 8.03, 8.03), ('dd', ['6.6Hz', '1.8Hz'], '2H', 7.9, 7.9), ('dd', ['6.6Hz', '1.9Hz'], '2H', 7.69, 7.69), ('dd', ['8.7Hz', '1.5Hz'], '2H', 7.62, 7.62), ('m', [], '2H', 7.5, 7.46), ('m', [], '1H', 7.43, 7.39), ('spt', ['6.3Hz'], '1H', 5.11, 5.11), ('d', ['6.2Hz'], '6H', 1.34, 1.34)] | 17 | 8 | 17 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc(-c2ccccc2)cc1 | 2 | 2 | [0.1453821 0.65781256 0.33443411 0.72500001] | [0.3482537 0.65390631 0.85902577 0.73515628] | 13C NMR | 100 MHz | CDCl3 | 164.9, 150.8, 146.1, 139.9, 132.0, 129.3, 128.7, 128.5, 127.8, 127.6, 70.8, 22.2 | null | [(164.9, None, None), (150.8, None, None), (146.1, None, None), (139.9, None, None), (132.0, None, None), (129.3, None, None), (128.7, None, None), (128.5, None, None), (127.8, None, None), (127.6, None, None), (70.8, None, None), (22.2, None, None)] | 17 | 12 | 12 |
10.1021_acs.orglett.5b00221 | CC(=O)c1ccc(C(=O)NC(=O)OC(C)C)cc1 | 3 | 3 | [0.14234179 0.09423829 0.31563946 0.15966797] | [0.13985426 0.08632813 0.85957857 0.21289064] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 8.4 Hz, 3H), 7.89 (d, J = 8.4 Hz, 2H), 5.09 (spt, J = 6.0 Hz, 1H), 2.64 (s, 3H), 1.33 (d, J = 6.0 Hz, 6H) | null | [('d', ['8.4Hz'], '3H', 8.04, 8.04), ('d', ['8.4Hz'], '2H', 7.89, 7.89), ('spt', ['6.0Hz'], '1H', 5.09, 5.09), ('s', [], '3H', 2.64, 2.64), ('d', ['6.0Hz'], '6H', 1.33, 1.33)] | 15 | 6 | 15 |
10.1021_acs.orglett.5b00221 | CC(=O)c1ccc(C(=O)NC(=O)OC(C)C)cc1 | 3 | 3 | [0.14234179 0.09423829 0.31563946 0.15966797] | [0.13985426 0.08632813 0.85957857 0.21289064] | 13C NMR | 100 MHz | CDCl3 | 197.5, 164.8, 150.6, 140.5, 137.2, 128.9, 128.3, 71.1, 27.2, 22.1 | null | [(197.5, None, None), (164.8, None, None), (150.6, None, None), (140.5, None, None), (137.2, None, None), (128.9, None, None), (128.3, None, None), (71.1, None, None), (27.2, None, None), (22.1, None, None)] | 13 | 10 | 10 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc(Cl)cc1 | 3 | 3 | [0.14925159 0.28984376 0.31563946 0.34140627] | [0.14095983 0.28984376 0.85902577 0.4167969 ] | 1H NMR | 400 MHz | CDCl3 | 8.04 (b, 1H), 7.77 (dd, J = 6.4, 2.0 Hz, 2H), 7.45 (dd, J = 6.8, 2.0 Hz, 2H), 5.08 (spt, J = 6.0 Hz, 1H), 1.32 (d, J = 6.4 Hz, 6H) | null | [('br', [], '1H', 8.04, 8.04), ('dd', ['6.4Hz', '2.0Hz'], '2H', 7.77, 7.77), ('dd', ['6.8Hz', '2.0Hz'], '2H', 7.45, 7.45), ('spt', ['6.0Hz'], '1H', 5.08, 5.08), ('d', ['6.4Hz'], '6H', 1.32, 1.32)] | 12 | 5 | 12 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc(Cl)cc1 | 3 | 3 | [0.14925159 0.28984376 0.31563946 0.34140627] | [0.14095983 0.28984376 0.85902577 0.4167969 ] | 13C NMR | 100 MHz | CDCl3 | 164.5, 150.7, 139.7, 131.8, 129.5, 129.4, 70.9, 22.1 | null | [(164.5, None, None), (150.7, None, None), (139.7, None, None), (131.8, None, None), (129.5, None, None), (129.4, None, None), (70.9, None, None), (22.1, None, None)] | 11 | 8 | 8 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc(F)cc1 | 3 | 3 | [0.14704045 0.50234376 0.30403101 0.55234377] | [0.13930147 0.49609379 0.85902577 0.64375004] | 1H NMR | 400 MHz | CDCl3 | 8.11 (b, 1H), 7.89-7.84 (m, 2H), 7.17-7.11 (m, 2H), 5.07 (spt, J = 6.3 Hz, 1H), 1.31 (d, J = 6.4 Hz, 6H) | null | [('br', [], '1H', 8.11, 8.11), ('m', [], '2H', 7.89, 7.84), ('m', [], '2H', 7.17, 7.11), ('spt', ['6.3Hz'], '1H', 5.07, 5.07), ('d', ['6.4Hz'], '6H', 1.31, 1.31)] | 12 | 5 | 12 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc(F)cc1 | 3 | 3 | [0.14704045 0.50234376 0.30403101 0.55234377] | [0.13930147 0.49609379 0.85902577 0.64375004] | 13C NMR | 100 MHz | CDCl3 | 165.9 (d, JC-F = 253.0 Hz), 164.4, 150.8, 130.6 (d, JC-F = 9.0 Hz), 129.6 (d, JC-F = 3.0 Hz), 116.3 (d, JC-F = 22.0 Hz), 70.8, 22.1 | null | [(165.9, 'd', 253.0), (164.4, None, None), (150.8, None, None), (130.6, 'd', 9.0), (129.6, 'd', 3.0), (116.3, 'd', 22.0), (70.8, None, None), (22.1, None, None)] | 11 | 8 | 8 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc(F)cc1 | 3 | 3 | [0.14704045 0.50234376 0.30403101 0.55234377] | [0.13930147 0.49609379 0.85902577 0.64375004] | 19F NMR | 376 MHz | CDCl3 | -105.4 | null | [(-105.4, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 | 3 | 3 | [0.14289457 0.72421881 0.36400803 0.78203128] | [0.14040704 0.72421881 0.86013137 0.85000001] | 1H NMR | 400 MHz | CDCl3 | 7.98 (b, 1H), 7.77 (d, J = 8.8 Hz, 2H), 7.47 (d, J = 8.8 Hz, 2H), 6.77 (b, 1H), 5.08 (spt, J = 6.4 Hz, 1H), 1.52 (s, 9H), 1.32 (d, J = 6.0 Hz, 6H) | null | [('br', [], '1H', 7.98, 7.98), ('d', ['8.8Hz'], '2H', 7.77, 7.77), ('d', ['8.8Hz'], '2H', 7.47, 7.47), ('br', [], '1H', 6.77, 6.77), ('spt', ['6.4Hz'], '1H', 5.08, 5.08), ('s', [], '9H', 1.52, 1.52), ('d', ['6.0Hz'], '6H', 1.32, 1.32)] | 22 | 7 | 22 |
10.1021_acs.orglett.5b00221 | CC(C)OC(=O)NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 | 3 | 3 | [0.14289457 0.72421881 0.36400803 0.78203128] | [0.14040704 0.72421881 0.86013137 0.85000001] | 13C NMR | 100 MHz | CDCl3 | 164.4, 152.5, 150.9, 143.2, 129.3, 127.3, 118.1, 81.8, 70.6, 28.6, 22.2 | null | [(164.4, None, None), (152.5, None, None), (150.9, None, None), (143.2, None, None), (129.3, None, None), (127.3, None, None), (118.1, None, None), (81.8, None, None), (70.6, None, None), (28.6, None, None), (22.2, None, None)] | 16 | 11 | 11 |
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