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_ajoc.202100694 | Cc1ccc(Sc2coc3ccc(F)cc3c2=O)cc1 | 4 | 4 | [0.15658258 0.3433594 0.37143488 0.41718751] | [0.38883294 0.34179691 0.84836274 0.44179689] | 13C NMR | 126 MHz | CDCl3 | 174.6, 160.8, 158.8, 156.3, 152.7 (d, JCF = 1.3 Hz), 138.0, 131.4, 130.3, 129.5, 124.8 (d, JCF = 7.6 Hz), 122.4, 122.2, 121.0, 120.4 (d, JCF = 7.6 Hz), 111.4, 111.2, 21.3 | null | [(174.6, None, None), (160.8, None, None), (158.8, None, None), (156.3, None, None), (152.7, 'd', 1.3), (138.0, None, None), (131.4, None, None), (130.3, None, None), (129.5, None, None), (124.8, 'd', 7.6), (122.4, None, None), (122.2, None, None), (121.0, None, None), (120.4, 'd', 7.6), (111.4, None, None), (111.2, No... | 16 | 14 | 17 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3ccc(F)cc3c2=O)cc1 | 4 | 4 | [0.15658258 0.3433594 0.37143488 0.41718751] | [0.38883294 0.34179691 0.84836274 0.44179689] | 19F NMR | 471 MHz | CDCl3 | 114.3 | null | [(114.3, None, None)] | 1 | 1 | 1 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3ccc(Cl)cc3c2=O)cc1 | 4 | 4 | [0.1557541 0.56484376 0.37999581 0.64140628] | [0.39822237 0.56484376 0.84891508 0.6640625 ] | 1H NMR | 500 MHz | CDCl3 | 8.19 (d, J = 2.4 Hz, 1H), 7.98 (s, 1H), 7.61 (dd, J = 8.9, 2.5 Hz, 1H), 7.41 (d, J = 8.9 Hz, 1H), 7.35 (d, J = 8.0 Hz, 2H), 7.12 (d, J = 8.0 Hz, 2H), 2.32 (s, 3H) | null | [('d', ['2.4Hz'], '1H', 8.19, 8.19), ('s', [], '1H', 7.98, 7.98), ('dd', ['8.9Hz', '2.5Hz'], '1H', 7.61, 7.61), ('d', ['8.9Hz'], '1H', 7.41, 7.41), ('d', ['8.0Hz'], '2H', 7.35, 7.35), ('d', ['8.0Hz'], '2H', 7.12, 7.12), ('s', [], '3H', 2.32, 2.32)] | 11 | 7 | 11 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3ccc(Br)cc3c2=O)cc1 | 4 | 4 | [0.15630642 0.76015626 0.3794435 0.83359381] | [0.39877468 0.75898442 0.84946742 0.85625003] | 1H NMR | 500 MHz | CDCl3 | 8.36 (d, J = 2.4 Hz, 1H), 7.98 (s, 1H), 7.75 (dd, J = 8.9, 2.4 Hz, 1H), 7.35 (dd, J = 8.5, 3.2 Hz, 3H), 7.12 (d, J = 8.0 Hz, 2H), 2.32 (s, 3H) | null | [('d', ['2.4Hz'], '1H', 8.36, 8.36), ('s', [], '1H', 7.98, 7.98), ('dd', ['8.9Hz', '2.4Hz'], '1H', 7.75, 7.75), ('dd', ['8.5Hz', '3.2Hz'], '3H', 7.35, 7.35), ('d', ['8.0Hz'], '2H', 7.12, 7.12), ('s', [], '3H', 2.32, 2.32)] | 11 | 7 | 11 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3ccc(Br)cc3c2=O)cc1 | 4 | 4 | [0.15630642 0.76015626 0.3794435 0.83359381] | [0.39877468 0.75898442 0.84946742 0.85625003] | 13C NMR | 126 MHz | CDCl3 | 173.9, 155.9, 155.2, 138.1, 137.0, 131.6, 130.3, 129.3, 129.1, 124.9, 122.0, 120.2, 119.2, 21.3 | null | [(173.9, None, None), (155.9, None, None), (155.2, None, None), (138.1, None, None), (137.0, None, None), (131.6, None, None), (130.3, None, None), (129.3, None, None), (129.1, None, None), (124.9, None, None), (122.0, None, None), (120.2, None, None), (119.2, None, None), (21.3, None, None)] | 16 | 14 | 14 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3c(ccc4ccccc43)c2=O)cc1 | 5 | 5 | [0.15395907 0.11796876 0.36618783 0.20273438] | [0.38358589 0.11972657 0.84946742 0.21914064] | 1H NMR | 500 MHz | CDCl3 | 8.46 (d, J = 8.7 Hz, 1H), 8.20 (d, J = 8.8 Hz, 1H), 8.13 (s, 1H), 7.96 (d, J = 8.0 Hz, 1H), 7.81 (d, J = 8.8 Hz, 1H), 7.76-7.68 (m, 2H), 7.44 (d, J = 8.1 Hz, 2H), 7.17 (d, J = 8.3 Hz, 2H), 2.36 (s, 3H) | null | [('d', ['8.7Hz'], '1H', 8.46, 8.46), ('d', ['8.8Hz'], '1H', 8.2, 8.2), ('s', [], '1H', 8.13, 8.13), ('d', ['8.0Hz'], '1H', 7.96, 7.96), ('d', ['8.8Hz'], '1H', 7.81, 7.81), ('m', [], '2H', 7.76, 7.68), ('d', ['8.1Hz'], '2H', 7.44, 7.44), ('d', ['8.3Hz'], '2H', 7.17, 7.17), ('s', [], '3H', 2.36, 2.36)] | 14 | 10 | 14 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3c(ccc4ccccc43)c2=O)cc1 | 5 | 5 | [0.15395907 0.11796876 0.36618783 0.20273438] | [0.38358589 0.11972657 0.84946742 0.21914064] | 13C NMR | 126 MHz | CDCl3 | 174.9, 154.4, 153.9, 138.1, 136.0, 131.9, 130.3, 129.6, 129.3, 128.3, 127.4, 125.8, 124.0, 123.7, 122.3, 121.2, 119.8, 21.2 | null | [(174.9, None, None), (154.4, None, None), (153.9, None, None), (138.1, None, None), (136.0, None, None), (131.9, None, None), (130.3, None, None), (129.6, None, None), (129.3, None, None), (128.3, None, None), (127.4, None, None), (125.8, None, None), (124.0, None, None), (123.7, None, None), (122.3, None, None), (121... | 20 | 18 | 18 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3ccc4ccccc4c3c2=O)cc1 | 5 | 5 | [0.15451138 0.34101563 0.36563551 0.41914063] | [0.38441438 0.34375004 0.84836274 0.44218753] | 1H NMR | 500 MHz | CDCl3 | 10.04 (d, J = 8.6 Hz, 1H), 8.08 (d, J = 9.1 Hz, 1H), 7.92-7.86 (m, 2H), 7.77-7.73 (m, 1H), 7.62 (t, J = 7.0 Hz, 1H), 7.48 (s, 1H), 7.44-7.39 (m, 2H), 7.16 (d, J = 8.0 Hz, 2H), 2.34 (s, 3H) | null | [('d', ['8.6Hz'], '1H', 10.04, 10.04), ('d', ['9.1Hz'], '1H', 8.08, 8.08), ('m', [], '2H', 7.92, 7.86), ('m', [], '1H', 7.77, 7.73), ('t', ['7.0Hz'], '1H', 7.62, 7.62), ('s', [], '1H', 7.48, 7.48), ('m', [], '2H', 7.44, 7.39), ('d', ['8.0Hz'], '2H', 7.16, 7.16), ('s', [], '3H', 2.34, 2.34)] | 14 | 10 | 14 |
10.1002_ajoc.202100694 | Cc1ccc(Sc2coc3ccc4ccccc4c3c2=O)cc1 | 5 | 5 | [0.15451138 0.34101563 0.36563551 0.41914063] | [0.38441438 0.34375004 0.84836274 0.44218753] | 13C NMR | 126 MHz | CDCl3 | 176.5, 157.7, 152.3, 138.1, 135.9, 132.0, 130.9, 130.6, 130.4, 129.6, 129.3, 128.3, 127.5, 127.0, 125.3, 117.5, 116.7, 21.3 | null | [(176.5, None, None), (157.7, None, None), (152.3, None, None), (138.1, None, None), (135.9, None, None), (132.0, None, None), (130.9, None, None), (130.6, None, None), (130.4, None, None), (129.6, None, None), (129.3, None, None), (128.3, None, None), (127.5, None, None), (127.0, None, None), (125.3, None, None), (117... | 20 | 18 | 18 |
10.1002_ajoc.202100694 | O(c1ccc(Sc2coc3ccccc3c2=O)cc1)C | 5 | 5 | [0.15464947 0.76093754 0.38165278 0.83281253] | [0.40264093 0.76015626 0.85001971 0.85859379] | 1H NMR | 500 MHz | CDCl3 | 8.24 (dd, J = 8.0, 1.6 Hz, 1H), 7.91 (s, 1H), 7.66 (t, J = 7.8 Hz, 1H), 7.48 (d, J = 8.7 Hz, 2H), 7.45-7.39 (m, 2H), 6.87 (d, J = 8.7 Hz, 2H), 3.79 (s, 3H) | null | [('dd', ['8.0Hz', '1.6Hz'], '1H', 8.24, 8.24), ('s', [], '1H', 7.91, 7.91), ('t', ['7.8Hz'], '1H', 7.66, 7.66), ('d', ['8.7Hz'], '2H', 7.48, 7.48), ('m', [], '2H', 7.45, 7.39), ('d', ['8.7Hz'], '2H', 6.87, 6.87), ('s', [], '3H', 3.79, 3.79)] | 12 | 8 | 12 |
10.1002_ajoc.202100694 | O(c1ccc(Sc2coc3ccccc3c2=O)cc1)C | 5 | 5 | [0.15464947 0.76093754 0.38165278 0.83281253] | [0.40264093 0.76015626 0.85001971 0.85859379] | 13C NMR | 126 MHz | CDCl3 | 175.2, 160.0, 156.4, 155.0, 134.4, 133.9, 126.4, 125.6, 123.5, 123.2, 122.7, 118.2, 55.5 | null | [(175.2, None, None), (160.0, None, None), (156.4, None, None), (155.0, None, None), (134.4, None, None), (133.9, None, None), (126.4, None, None), (125.6, None, None), (123.5, None, None), (123.2, None, None), (122.7, None, None), (118.2, None, None), (55.5, None, None)] | 16 | 14 | 13 |
10.1002_ajoc.202100694 | O=c1c(Sc2ccc(Cl)cc2)coc2ccccc12 | 6 | 6 | [0.1543733 0.70468756 0.35541761 0.77890631] | [0.1502309 0.70234379 0.84836274 0.83125004] | 1H NMR | 500 MHz | CDCl3 | 8.29-8.24 (m, 2H), 7.76-7.71 (m, 1H), 7.53-7.45 (m, 2H), 7.35 (d, J = 8.6 Hz, 2H), 7.28 (d, J = 4.9 Hz, 2H) | null | [('m', [], '2H', 8.29, 8.24), ('m', [], '1H', 7.76, 7.71), ('m', [], '2H', 7.53, 7.45), ('d', ['8.6Hz'], '2H', 7.35, 7.35), ('d', ['4.9Hz'], '2H', 7.28, 7.28)] | 9 | 7 | 9 |
10.1002_ajoc.202100694 | O=c1c(Sc2ccc(Cl)cc2)coc2ccccc12 | 6 | 6 | [0.1543733 0.70468756 0.35541761 0.77890631] | [0.1502309 0.70234379 0.84836274 0.83125004] | 13C NMR | 126 MHz | CDCl3 | 175.1, 158.0, 156.5, 134.3, 133.3, 133.0, 131.1, 129.4, 126.6, 126.0 123.9, 119.5, 118.3 | null | [(175.1, None, None), (126.0, None, None), (158.0, None, None), (156.5, None, None), (134.3, None, None), (133.3, None, None), (133.0, None, None), (131.1, None, None), (129.4, None, None), (126.6, None, None), (123.9, None, None), (119.5, None, None), (118.3, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202100694 | O=c1c(Sc2ccc(Br)cc2)coc2ccccc12 | 7 | 7 | [0.15464947 0.09316407 0.35514144 0.16933595] | [0.14967859 0.09140625 0.84836274 0.21972658] | 1H NMR | 500 MHz | CDCl3 | 8.26-8.22 (m, 2H), 7.74-7.69 (m, 1H), 7.51-7.43 (m, 2H), 7.39 (d, J = 8.6 Hz, 2H), 7.25 (d, J = 8.6 Hz, 2H) | null | [('m', [], '2H', 8.26, 8.22), ('m', [], '1H', 7.74, 7.69), ('m', [], '2H', 7.51, 7.43), ('d', ['8.6Hz'], '2H', 7.39, 7.39), ('d', ['8.6Hz'], '2H', 7.25, 7.25)] | 9 | 7 | 9 |
10.1002_ajoc.202100694 | O=c1c(Sc2ccc(Br)cc2)coc2ccccc12 | 7 | 7 | [0.15464947 0.09316407 0.35514144 0.16933595] | [0.14967859 0.09140625 0.84836274 0.21972658] | 13C NMR | 126 MHz | CDCl3 | 175.0, 158.1, 156.5, 134.3, 133.7, 132.3, 131.2, 126.6, 126.0, 123.9, 121.2, 119.2, 118.3 | null | [(175.0, None, None), (158.1, None, None), (156.5, None, None), (134.3, None, None), (133.7, None, None), (132.3, None, None), (131.2, None, None), (126.6, None, None), (126.0, None, None), (123.9, None, None), (121.2, None, None), (119.2, None, None), (118.3, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202100694 | O=c1c(Sc2ccc(I)cc2)coc2ccccc12 | 7 | 7 | [0.15492562 0.26015626 0.34575201 0.33398441] | [0.36315008 0.26054689 0.84946742 0.35820315] | 1H NMR | 500 MHz | CDCl3 | 8.24 (d, J = 7.7 Hz, 2H), 7.71 (t, J = 7.0 Hz, 1H), 7.58 (d, J = 8.5 Hz, 2H), 7.50-7.43 (m, 2H), 7.10 (d, J = 8.5 Hz, 2H) | null | [('d', ['7.7Hz'], '2H', 8.24, 8.24), ('t', ['7.0Hz'], '1H', 7.71, 7.71), ('d', ['8.5Hz'], '2H', 7.58, 7.58), ('m', [], '2H', 7.5, 7.43), ('d', ['8.5Hz'], '2H', 7.1, 7.1)] | 9 | 7 | 9 |
10.1002_ajoc.202100694 | O=c1c(Sc2ccc(I)cc2)coc2ccccc12 | 7 | 7 | [0.15492562 0.26015626 0.34575201 0.33398441] | [0.36315008 0.26054689 0.84946742 0.35820315] | 13C NMR | 126 MHz | CDCl3 | 175.0, 158.3, 156.5, 138.2, 134.7, 134.3, 131.1, 126.6, 126.1, 123.9, 118.9, 118.3, 92.2 | null | [(175.0, None, None), (158.3, None, None), (156.5, None, None), (138.2, None, None), (134.7, None, None), (134.3, None, None), (131.1, None, None), (126.6, None, None), (126.1, None, None), (123.9, None, None), (118.9, None, None), (118.3, None, None), (92.2, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202100694 | C(#N)C1C=CC(Sc2c(=O)c3c(cccc3)oc2)=CC=1 | 7 | 7 | [0.15423522 0.48203127 0.36397857 0.55546878] | [0.38027198 0.48281251 0.84836274 0.57968752] | 1H NMR | 500 MHz | CDCl3 | 8.40 (s, 1H), 8.26 (d, J = 6.8 Hz, 1H), 7.76 (t, J = 7.8 Hz, 1H), 7.54 (d, J = 8.5 Hz, 1H), 7.50 (d, J = 8.2 Hz, 3H), 7.30 (d, J = 8.5 Hz, 2H) | null | [('s', [], '1H', 8.4, 8.4), ('d', ['6.8Hz'], '1H', 8.26, 8.26), ('t', ['7.8Hz'], '1H', 7.76, 7.76), ('d', ['8.5Hz'], '1H', 7.54, 7.54), ('d', ['8.2Hz'], '3H', 7.5, 7.5), ('d', ['8.5Hz'], '2H', 7.3, 7.3)] | 9 | 7 | 9 |
10.1002_ajoc.202100694 | C(#N)C1C=CC(Sc2c(=O)c3c(cccc3)oc2)=CC=1 | 7 | 7 | [0.15423522 0.48203127 0.36397857 0.55546878] | [0.38027198 0.48281251 0.84836274 0.57968752] | 13C NMR | 126 MHz | CDCl3 | 174.8, 160.0, 156.6, 142.6, 134.7, 132.6, 127.4, 126.8, 126.5, 124.0, 118.8, 118.5, 116.5, 109.6 | null | [(174.8, None, None), (160.0, None, None), (156.6, None, None), (142.6, None, None), (134.7, None, None), (132.6, None, None), (127.4, None, None), (126.8, None, None), (126.5, None, None), (124.0, None, None), (118.8, None, None), (118.5, None, None), (116.5, None, None), (109.6, None, None)] | 16 | 14 | 14 |
10.1002_ajoc.202100694 | O=c1c(Sc2ccc([N+](=O)[O-])cc2)coc2ccccc12 | 7 | 7 | [0.15451138 0.70390628 0.37005408 0.78046879] | [0.38993757 0.70468756 0.84836274 0.80312501] | 1H NMR | 500 MHz | CDCl3 | 8.43 (s, 1H), 8.26 (dd, J = 8.0, 1.6 Hz, 1H), 8.10 (d, J = 9.0 Hz, 2H), 7.77 (ddd, J = 8.7, 7.2, 1.8 Hz, 1H), 7.56 (d, J = 8.4 Hz, 1H), 7.51 (t, J = 7.6 Hz, 1H), 7.33 (d, J = 8.9 Hz, 2H) | null | [('s', [], '1H', 8.43, 8.43), ('dd', ['8.0Hz', '1.6Hz'], '1H', 8.26, 8.26), ('d', ['9.0Hz'], '2H', 8.1, 8.1), ('ddd', ['8.7Hz', '7.2Hz', '1.8Hz'], '1H', 7.77, 7.77), ('d', ['8.4Hz'], '1H', 7.56, 7.56), ('t', ['7.6Hz'], '1H', 7.51, 7.51), ('d', ['8.9Hz'], '2H', 7.33, 7.33)] | 9 | 7 | 9 |
10.1002_ajoc.202100694 | O=c1c(Sc2ccc([N+](=O)[O-])cc2)coc2ccccc12 | 7 | 7 | [0.15451138 0.70390628 0.37005408 0.78046879] | [0.38993757 0.70468756 0.84836274 0.80312501] | 13C NMR | 126 MHz | CDCl3 | 174.7, 160.1, 156.6, 146.1, 145.1, 134.8, 126.9, 126.8, 126.5, 124.3, 124.0, 118.5, 116.3 | null | [(174.7, None, None), (160.1, None, None), (156.6, None, None), (146.1, None, None), (145.1, None, None), (134.8, None, None), (126.9, None, None), (126.8, None, None), (126.5, None, None), (124.3, None, None), (124.0, None, None), (118.5, None, None), (116.3, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202100694 | O=c1c(Sc2ccc(C(F)(F)F)cc2)coc2ccccc12 | 8 | 8 | [0.15464947 0.12167969 0.36729248 0.19355469] | [0.38634749 0.12226563 0.84836274 0.21914064] | 1H NMR | 500 MHz | CDCl3 | 8.36 (s, 1H), 8.26 (dd, J = 8.0, 1.6 Hz, 1H), 7.74 (ddd, J = 8.6, 7.2, 1.7 Hz, 1H), 7.54-7.46 (m, 4H), 7.37 (d, J = 8.2 Hz, 2H) | null | [('s', [], '1H', 8.36, 8.36), ('dd', ['8.0Hz', '1.6Hz'], '1H', 8.26, 8.26), ('ddd', ['8.6Hz', '7.2Hz', '1.7Hz'], '1H', 7.74, 7.74), ('m', [], '4H', 7.54, 7.46), ('d', ['8.2Hz'], '2H', 7.37, 7.37)] | 9 | 7 | 9 |
10.1002_ajoc.202100694 | O=c1c(Sc2ccc(C(F)(F)F)cc2)coc2ccccc12 | 8 | 8 | [0.15464947 0.12167969 0.36729248 0.19355469] | [0.38634749 0.12226563 0.84836274 0.21914064] | 13C NMR | 126 MHz | CDCl3 | 174.9, 159.4, 156.6, 140.2, 134.5, 128.5 (q, JCF = 7.6 Hz), 127.9, 126.7, 126.3, 126.0 (q, JCF = 3.8 Hz), 125.2 (q, JCF = 272.2 Hz), 124.0, 118.4, 117.6 | null | [(174.9, None, None), (159.4, None, None), (156.6, None, None), (140.2, None, None), (134.5, None, None), (128.5, 'q', 7.6), (127.9, None, None), (126.7, None, None), (126.3, None, None), (126.0, 'q', 3.8), (125.2, 'q', 272.2), (124.0, None, None), (118.4, None, None), (117.6, None, None)] | 16 | 14 | 14 |
10.1002_ajoc.202100694 | O=c1c(Sc2ccc(C(F)(F)F)cc2)coc2ccccc12 | 8 | 8 | [0.15464947 0.12167969 0.36729248 0.19355469] | [0.38634749 0.12226563 0.84836274 0.21914064] | 19F NMR | 471 MHz | CDCl3 | 62.6 | null | [(62.6, None, None)] | 3 | 1 | 1 |
10.1039_c4cc08152h | O=C(C#Cc1ccccc1)c1ccccc1 | 2 | 2 | [0.07180154 0.21152344 0.2416398 0.28496095] | [0.06848762 0.30566406 0.93121066 0.39589845] | 1H NMR | 400 MHz | CDCl3 | 8.23 (d, J = 8.0 Hz, 2H), 7.70-7.61 (m, 3H), 7.54-7.40 (m, 5H) | null | [('d', ['8.0Hz'], '2H', 8.23, 8.23), ('m', [], '3H', 7.7, 7.61), ('m', [], '5H', 7.54, 7.4)] | 10 | 6 | 10 |
10.1039_c4cc08152h | O=C(C#Cc1ccccc1)c1ccccc1 | 2 | 2 | [0.07180154 0.21152344 0.2416398 0.28496095] | [0.06848762 0.30566406 0.93121066 0.39589845] | 13C NMR | 100 MHz | CDCl3 | 177.9, 136.8, 134.1, 133.0, 130.7, 129.5, 128.6, 128.5(5), 120.0, 93.0, 86.8 | null | [(177.9, None, None), (136.8, None, None), (134.1, None, None), (133.0, None, None), (130.7, None, None), (129.5, None, None), (128.6, None, None), (128.5, None, None), (120.0, None, None), (93.0, None, None), (86.8, None, None)] | 15 | 11 | 11 |
10.1039_c4cc08152h | Cc1ccc(C#CC(=O)c2ccccc2)cc1 | 2 | 2 | [0.0720777 0.41640626 0.26179944 0.48906253] | [0.06848762 0.50937502 0.93121066 0.63437506] | 1H NMR | 400 MHz | CDCl3 | 8.26 (d, J = 8.0 Hz, 2H), 7.63-7.53 (m, 5H), 7.26 (d, J = 8.0 Hz, 2H), 2.43 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 8.26, 8.26), ('m', [], '5H', 7.63, 7.53), ('d', ['8.0Hz'], '2H', 7.26, 7.26), ('s', [], '3H', 2.43, 2.43)] | 12 | 6 | 12 |
10.1039_c4cc08152h | Cc1ccc(C#CC(=O)c2ccccc2)cc1 | 2 | 2 | [0.0720777 0.41640626 0.26179944 0.48906253] | [0.06848762 0.50937502 0.93121066 0.63437506] | 13C NMR | 101 MHz | CDCl3 | 178.0, 141.6, 137.0, 134.1, 133.1, 129.5, 129.5, 128.6, 117.0, 93.9, 86.9, 21.8 | null | [(178.0, None, None), (141.6, None, None), (137.0, None, None), (134.1, None, None), (133.1, None, None), (129.5, None, None), (129.5, None, None), (128.6, None, None), (117.0, None, None), (93.9, None, None), (86.9, None, None), (21.8, None, None)] | 16 | 12 | 12 |
10.1039_c4cc08152h | COc1ccc(C#CC(=O)c2ccccc2)cc1 | 2 | 2 | [0.0720777 0.65390631 0.28996775 0.73203131] | [0.06848762 0.75078128 0.93121066 0.87890632] | 1H NMR | 400 MHz | CDCl3 | 8.13 (d, J = 8.0 Hz, 2H), 7.55-7.51 (m, 3H), 7.44-7.17 (m, 2H), 6.85 (d, J = 8.0 Hz, 2H), 3.77 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 8.13, 8.13), ('m', [], '3H', 7.55, 7.51), ('m', [], '2H', 7.44, 7.17), ('d', ['8.0Hz'], '2H', 6.85, 6.85), ('s', [], '3H', 3.77, 3.77)] | 12 | 6 | 12 |
10.1039_c4cc08152h | COc1ccc(C#CC(=O)c2ccccc2)cc1 | 2 | 2 | [0.0720777 0.65390631 0.28996775 0.73203131] | [0.06848762 0.75078128 0.93121066 0.87890632] | 13C NMR | 100 MHz | CDCl3 | 178.0, 161.7, 137.0, 135.1, 133.9, 129.5, 128.5, 114.4, 111.9, 94.3, 86.9, 55.4 | null | [(178.0, None, None), (161.7, None, None), (137.0, None, None), (135.1, None, None), (133.9, None, None), (129.5, None, None), (128.5, None, None), (114.4, None, None), (111.9, None, None), (94.3, None, None), (86.9, None, None), (55.4, None, None)] | 16 | 12 | 12 |
10.1039_c4cc08152h | O=C(C#Cc1ccc(Br)cc1)c1ccccc1 | 3 | 3 | [0.07214674 0.07895508 0.2703604 0.15625 ] | [0.06848762 0.17470705 0.92955375 0.2652344 ] | 1H NMR | 400 MHz | CDCl3 | 8.23 (d, J = 8.0 Hz, 2H), 7.69-7.53 (m, 7H) | null | [('d', ['8.0Hz'], '2H', 8.23, 8.23), ('m', [], '7H', 7.69, 7.53)] | 9 | 5 | 9 |
10.1039_c4cc08152h | O=C(C#Cc1ccc(Br)cc1)c1ccccc1 | 3 | 3 | [0.07214674 0.07895508 0.2703604 0.15625 ] | [0.06848762 0.17470705 0.92955375 0.2652344 ] | 13C NMR | 100 MHz | CDCl3 | 177.8, 136.7, 134.4, 134.3, 132.1, 129.6, 128.7, 125.6, 119.0, 91.7, 87.7 | null | [(177.8, None, None), (136.7, None, None), (134.4, None, None), (134.3, None, None), (132.1, None, None), (129.6, None, None), (128.7, None, None), (125.6, None, None), (119.0, None, None), (91.7, None, None), (87.7, None, None)] | 15 | 11 | 11 |
10.1039_c4cc08152h | O=C(C#Cc1ccc(Cl)cc1)c1ccccc1 | 3 | 3 | [0.07235385 0.28281252 0.26815112 0.36015628] | [0.06959226 0.37792972 0.92789673 0.50468753] | 1H NMR | 400 MHz | CDCl3 | 8.23 (d, J = 8.0 Hz, 2H), 7.66-7.62 (m, 3H), 7.56-7.52 (m, 2H), 7.4-7.41(m, 2H) | null | [('d', ['8.0Hz'], '2H', 8.23, 8.23), ('m', [], '3H', 7.66, 7.62), ('m', [], '2H', 7.56, 7.52), ('m', [], '2H', 7.41, 7.4)] | 9 | 5 | 9 |
10.1039_c4cc08152h | O=C(C#Cc1ccc(Cl)cc1)c1ccccc1 | 3 | 3 | [0.07235385 0.28281252 0.26815112 0.36015628] | [0.06959226 0.37792972 0.92789673 0.50468753] | 13C NMR | 100 MHz | CDCl3 | 177.8, 137.2, 136.7, 134.3, 134.2(9), 129.6, 129.2, 128.7, 118.6, 91.7, 87.6 | null | [(177.8, None, None), (137.2, None, None), (136.7, None, None), (134.3, None, None), (134.2, None, None), (129.6, None, None), (129.2, None, None), (128.7, None, None), (118.6, None, None), (91.7, None, None), (87.6, None, None)] | 15 | 11 | 11 |
10.1039_c4cc08152h | C[Si](C)(C)C#CC(c1ccccc1)=O | 3 | 3 | [0.07235385 0.52421878 0.22617484 0.58046876] | [0.06848762 0.60078129 0.92900141 0.69140632] | 1H NMR | 300 MHz | CDCl3 | 8.07 (d, J = 7.8 Hz, 2H), 7.54-7.43 (m, 1H), 7.41-7.39 (m, 2H), 0.25 (s, 9H) | null | [('d', ['7.8Hz'], '2H', 8.07, 8.07), ('m', [], '1H', 7.54, 7.43), ('m', [], '2H', 7.41, 7.39), ('s', [], '9H', 0.25, 0.25)] | 14 | 4 | 14 |
10.1039_c4cc08152h | C[Si](C)(C)C#CC(c1ccccc1)=O | 3 | 3 | [0.07235385 0.52421878 0.22617484 0.58046876] | [0.06848762 0.60078129 0.92900141 0.69140632] | 13C NMR | 75 MHz | CDCl3 | 178.0, 136.7, 134.5, 130.0, 128.8, 101.0, 100.9 | null | [(178.0, None, None), (136.7, None, None), (134.5, None, None), (130.0, None, None), (128.8, None, None), (101.0, None, None), (100.9, None, None)] | 12 | 8 | 7 |
10.1039_c4cc08152h | CC(C)(C)C#CC(=O)c1ccccc1 | 3 | 3 | [0.0720777 0.70664068 0.21871853 0.77070317] | [0.0679353 0.78593753 0.92900141 0.87656256] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 8.0 Hz, 2H), 7.51-7.49 (m, 1H), 7.39-7.36 (m, 2H), 1.29 (s, 9H) | null | [('d', ['8.0Hz'], '2H', 8.02, 8.02), ('m', [], '1H', 7.51, 7.49), ('m', [], '2H', 7.39, 7.36), ('s', [], '9H', 1.29, 1.29)] | 14 | 4 | 14 |
10.1039_c4cc08152h | CC(C)(C)C#CC(=O)c1ccccc1 | 3 | 3 | [0.0720777 0.70664068 0.21871853 0.77070317] | [0.0679353 0.78593753 0.92900141 0.87656256] | 13C NMR | 100 MHz | CDCl3 | 178.3, 137.0, 133.8, 129.4, 128.4, 103.9, 78.1, 30.0 | null | [(178.3, None, None), (137.0, None, None), (133.8, None, None), (129.4, None, None), (128.4, None, None), (103.9, None, None), (78.1, None, None), (30.0, None, None)] | 13 | 9 | 8 |
10.1039_c4cc08152h | Cc1ccc(C#CC(=O)c2ccc(Cl)cc2)cc1 | 4 | 4 | [0.0720777 0.08051759 0.29687175 0.15390625] | [0.06848762 0.17460939 0.92844907 0.30351564] | 1H NMR | 400 MHz | CDCl3 | 8.17(d, J = 8.0, 2H), 7.60 (d, J = 8.0 Hz, 2H), 7.51 (d, J = 8.0 Hz, 2H), 7.25 (d, J = 8.0 Hz, 2H), 2.43 (s, 3H) | null | [('d', "['8.0Hz']", '2H', 8.17, 8.17), ('d', ['8.0Hz'], '2H', 7.6, 7.6), ('d', ['8.0Hz'], '2H', 7.51, 7.51), ('d', ['8.0Hz'], '2H', 7.25, 7.25), ('s', [], '3H', 2.43, 2.43)] | 11 | 5 | 11 |
10.1039_c4cc08152h | Cc1ccc(C#CC(=O)c2ccc(C)cc2)cc1 | 4 | 4 | [0.0720777 0.32187502 0.28278759 0.39531253] | [0.06903994 0.41640626 0.92844907 0.57890628] | 1H NMR | 400 MHz | CDCl3 | 8.11 (d, J = 8.2 Hz, 2H), 7.58 (d, J = 8.1 Hz, 2H), 7.31 (d, J = 8.0 Hz, 2H), 7.22 (d, J = 7.9 Hz, 2H), 2.44 (s, 3H), 2.40 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 8.11, 8.11), ('d', ['8.1Hz'], '2H', 7.58, 7.58), ('d', ['8.0Hz'], '2H', 7.31, 7.31), ('d', ['7.9Hz'], '2H', 7.22, 7.22), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.4, 2.4)] | 14 | 6 | 14 |
10.1039_c4cc08152h | Cc1ccc(C#CC(=O)c2ccc(C)cc2)cc1 | 4 | 4 | [0.0720777 0.32187502 0.28278759 0.39531253] | [0.06903994 0.41640626 0.92844907 0.57890628] | 13C NMR | 100 MHz | CDCl3 | 177.8, 145.1, 141.4, 134.7, 133.1, 129.7, 129.5, 129.3, 117.1, 93.3, 86.9, 21.9, 21.8 | null | [(177.8, None, None), (145.1, None, None), (141.4, None, None), (134.7, None, None), (133.1, None, None), (129.7, None, None), (129.5, None, None), (129.3, None, None), (117.1, None, None), (93.3, None, None), (86.9, None, None), (21.9, None, None), (21.8, None, None)] | 17 | 13 | 13 |
10.1039_c4cc08152h | CSc1ccc(C(=O)C#Cc2ccc(C)cc2)cc1 | 5 | 5 | [0.0720777 0.08066407 0.31261285 0.15468751] | [0.06848762 0.17509767 0.93010609 0.33828126] | 1H NMR | 400 MHz | CDCl3 | 8.10 (d, J = 8.6 Hz, 2H), 7.56 (d, J = 8.1 Hz, 2H), 7.28 (d, J = 8.6 Hz, 2H), 7.21 (d, J = 7.9 Hz, 2H), 2.52 (s, 3H), 2.39 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 8.1, 8.1), ('d', ['8.1Hz'], '2H', 7.56, 7.56), ('d', ['8.6Hz'], '2H', 7.28, 7.28), ('d', ['7.9Hz'], '2H', 7.21, 7.21), ('s', [], '3H', 2.52, 2.52), ('s', [], '3H', 2.39, 2.39)] | 14 | 6 | 14 |
10.1039_c4cc08152h | CSc1ccc(C(=O)C#Cc2ccc(C)cc2)cc1 | 5 | 5 | [0.0720777 0.08066407 0.31261285 0.15468751] | [0.06848762 0.17509767 0.93010609 0.33828126] | 13C NMR | 100 MHz | CDCl3 | 176.9, 147.4, 141.4, 133.4, 132.9, 129.7, 129.4, 124.6, 116.9, 93.3, 86.6, 21.7, 14.6 | null | [(176.9, None, None), (147.4, None, None), (141.4, None, None), (133.4, None, None), (132.9, None, None), (129.7, None, None), (129.4, None, None), (124.6, None, None), (116.9, None, None), (93.3, None, None), (86.6, None, None), (21.7, None, None), (14.6, None, None)] | 17 | 13 | 13 |
10.1039_c4cc08152h | O(c1cccc(C(=O)C#Cc2ccc(C)cc2)c1)C | 5 | 5 | [0.07180154 0.35703127 0.26179944 0.43437503] | [0.06903994 0.45312504 0.92844907 0.61640629] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 8.0 Hz, 1H), 7.61 (s, 1H), 7.49 (d, J = 8.0 Hz, 2H), 7.36-7.32 (m, 1H), 7.14-7.07 (m, 2H), 7.08 (dd, J1 = 8.1 Hz, J2 = 2.3, 1H), 3.79 (s, 3H), 2.31 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.77, 7.77), ('s', [], '1H', 7.61, 7.61), ('d', ['8.0Hz'], '2H', 7.49, 7.49), ('m', [], '1H', 7.36, 7.32), ('m', [], '2H', 7.14, 7.07), ('dd', "['8.1Hz', '2.3Hz']", '1H', 7.08, 7.08), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 2.31, 2.31)] | 14 | 8 | 14 |
10.1039_c4cc08152h | O(c1cccc(C(=O)C#Cc2ccc(C)cc2)c1)C | 5 | 5 | [0.07180154 0.35703127 0.26179944 0.43437503] | [0.06903994 0.45312504 0.92844907 0.61640629] | 13C NMR | 100 MHz | CDCl3 | 177.7, 159.7, 141.5, 138.3, 133.0, 129.5, 129.4, 122.7, 120.7, 116.9, 112.8, 93.6, 86.8, 55.4, 21.7 | null | [(177.7, None, None), (159.7, None, None), (141.5, None, None), (138.3, None, None), (133.0, None, None), (129.5, None, None), (129.4, None, None), (122.7, None, None), (120.7, None, None), (116.9, None, None), (112.8, None, None), (93.6, None, None), (86.8, None, None), (55.4, None, None), (21.7, None, None)] | 17 | 15 | 15 |
10.1039_c4cc08152h | Cc1ccc(C#CC(=O)C(C)(C)C)cc1 | 5 | 5 | [0.07124922 0.63671875 0.24136363 0.71015629] | [0.0679353 0.73125003 0.92789673 0.85703131] | 1H NMR | 400 MHz | CDCl3 | 7.48 (d, J = 8.1 Hz, 2H), 7.19 (d, J = 7.9 Hz, 2H), 2.39 (s, 3H), 1.28 (s, 9H) | null | [('d', ['8.1Hz'], '2H', 7.48, 7.48), ('d', ['7.9Hz'], '2H', 7.19, 7.19), ('s', [], '3H', 2.39, 2.39), ('s', [], '9H', 1.28, 1.28)] | 16 | 4 | 16 |
10.1039_c4cc08152h | Cc1ccc(C#CC(=O)C(C)(C)C)cc1 | 5 | 5 | [0.07124922 0.63671875 0.24136363 0.71015629] | [0.0679353 0.73125003 0.92789673 0.85703131] | 13C NMR | 100 MHz | CDCl3 | 194.4, 141.2, 133.0, 129.4, 117.1, 92.9, 85.8, 44.8, 26.2, 21.7 | null | [(194.4, None, None), (141.2, None, None), (133.0, None, None), (129.4, None, None), (117.1, None, None), (92.9, None, None), (85.8, None, None), (44.8, None, None), (26.2, None, None), (21.7, None, None)] | 14 | 10 | 10 |
10.1002_anie.201909675 | [2H]c1cccc2ccccc12 | 6 | 6 | [0.63792905 0.13476563 0.71967234 0.18789064] | [0.13918451 0.20527344 0.85664758 0.3763672 ] | 1H NMR | 400 MHz | CDCl3 | 7.51 (m, 4H), 7.87 (m, 3H) | null | [('m', [], '4H', 7.51, 7.51), ('m', [], '3H', 7.87, 7.87)] | 8 | 8 | 7 |
10.1002_anie.201909675 | [2H]c1ccc2ccccc2c1 | 6 | 6 | [0.62522569 0.51328127 0.72906176 0.55078129] | [0.13973684 0.56953129 0.8583045 0.74140629] | 1H NMR | 400 MHz | CDCl3 | 7.55 (m, 3H), 7.91 (m, 4H) | null | [('m', [], '3H', 7.55, 7.55), ('m', [], '4H', 7.91, 7.91)] | 8 | 8 | 7 |
10.1002_anie.201909675 | [2H]c1ccc(C(=O)c2ccccc2)cc1 | 7 | 7 | [0.62743495 0.13046875 0.74673598 0.18789064] | [0.13918451 0.20507814 0.85719987 0.42109376] | 1H NMR | 400 MHz | CDCl3 | 7.48 (m, 4H), 7.59 (t, 2JH-H = 7.6 Hz, 1H), 7.81 (d, 2JH-H = 7.6 Hz, 4H) | null | [('m', [], '4H', 7.48, 7.48), ('t', ['7.6Hz'], '1H', 7.59, 7.59), ('d', ['7.6Hz'], '4H', 7.81, 7.81)] | 10 | 6 | 9 |
10.1021_ol5030103 | c1ccc(-c2ccccc2)cc1 | 2 | 2 | [0.11829045 0.17070314 0.2370864 0.20507814] | [0.11475184 0.22187501 0.88313423 0.31679689] | 1H NMR | 300 MHz | CDCl3 | 7.65-7.57 (m, 4H), 7.51-7.42 (m, 4H), 7.41-7.33 (m, 2H) | null | [('m', [], '4H', 7.65, 7.57), ('m', [], '4H', 7.51, 7.42), ('m', [], '2H', 7.41, 7.33)] | 10 | 3 | 10 |
10.1021_ol5030103 | c1ccc(-c2ccccc2)cc1 | 2 | 2 | [0.11829045 0.17070314 0.2370864 0.20507814] | [0.11475184 0.22187501 0.88313423 0.31679689] | 13C NMR | 75 MHz | CDCl3 | 141.4, 129.0, 127.5, 127.4 | null | [(141.4, None, None), (129.0, None, None), (127.5, None, None), (127.4, None, None)] | 12 | 4 | 4 |
10.1021_ol5030103 | Cc1ccc(-c2ccc(C)cc2)cc1 | 2 | 2 | [0.11803769 0.37890629 0.28409928 0.41250002] | [0.11525736 0.42500001 0.88363977 0.51875005] | 1H NMR | 300 MHz | CDCl3 | 7.55 (d, J = 7.8 Hz, 4H), 7.30 (d, J = 7.8 Hz, 4H), 2.46 (s, 6H) | null | [('d', ['7.8Hz'], '4H', 7.55, 7.55), ('d', ['7.8Hz'], '4H', 7.3, 7.3), ('s', [], '6H', 2.46, 2.46)] | 14 | 3 | 14 |
10.1021_ol5030103 | Cc1ccc(-c2ccc(C)cc2)cc1 | 2 | 2 | [0.11803769 0.37890629 0.28409928 0.41250002] | [0.11525736 0.42500001 0.88363977 0.51875005] | 13C NMR | 75 MHz | CDCl3 | 138.5, 136.9, 129.6, 127.0, 21.3 | null | [(138.5, None, None), (136.9, None, None), (129.6, None, None), (127.0, None, None), (21.3, None, None)] | 14 | 5 | 5 |
10.1021_ol5030103 | Cc1ccccc1-c1ccccc1C | 2 | 2 | [0.11841683 0.58203129 0.2377183 0.64609377] | [0.11525736 0.66093753 0.8826287 0.72968755] | 1H NMR | 300 MHz | CDCl3 | 7.34-7.22 (m, 6H), 7.18-7.11 (m, 2H), 2.10 (s, 6H) | null | [('m', [], '6H', 7.34, 7.22), ('m', [], '2H', 7.18, 7.11), ('s', [], '6H', 2.1, 2.1)] | 14 | 5 | 14 |
10.1021_ol5030103 | Cc1ccccc1-c1ccccc1C | 2 | 2 | [0.11841683 0.58203129 0.2377183 0.64609377] | [0.11525736 0.66093753 0.8826287 0.72968755] | 13C NMR | 75 MHz | CDCl3 | 141.8, 136.0, 130.0, 129.5, 127.4, 125.7, 20.0 | null | [(141.8, None, None), (136.0, None, None), (130.0, None, None), (129.5, None, None), (127.4, None, None), (125.7, None, None), (20.0, None, None)] | 14 | 7 | 7 |
10.1021_ol5030103 | Clc1ccc(-c2ccc(Cl)cc2)cc1 | 2 | 3 | [0.11829045 0.8195313 0.30608916 0.85390627] | [0.11424633 0.09335938 0.8826287 0.18632814] | 1H NMR | 300 MHz | CDCl3 | 7.48 (d, J = 8.7 Hz, 4H), 7.41 (d, J = 8.7 Hz, 4H) | null | [('d', ['8.7Hz'], '4H', 7.48, 7.48), ('d', ['8.7Hz'], '4H', 7.41, 7.41)] | 8 | 2 | 8 |
10.1021_ol5030103 | Clc1ccc(-c2ccc(Cl)cc2)cc1 | 2 | 3 | [0.11829045 0.8195313 0.30608916 0.85390627] | [0.11424633 0.09335938 0.8826287 0.18632814] | 13C NMR | 75 MHz | CDCl3 | 138.6, 133.9, 129.2, 128.4 | null | [(138.6, None, None), (133.9, None, None), (129.2, None, None), (128.4, None, None)] | 12 | 4 | 4 |
10.1021_ol5030103 | Fc1cc(F)cc(-c2cc(F)cc(F)c2)c1 | 3 | 3 | [0.11803769 0.25000002 0.24643844 0.32460939] | [0.11475184 0.34101563 0.88515627 0.43515627] | 1H NMR | 300 MHz | CDCl3 | 7.11-7.01 (m, 4H), 6.85 (tt, J = 8.4, 2.4 Hz, 2H) | null | [('m', [], '4H', 7.11, 7.01), ('tt', ['8.4Hz', '2.4Hz'], '2H', 6.85, 6.85)] | 6 | 2 | 6 |
10.1021_ol5030103 | Fc1cc(F)cc(-c2cc(F)cc(F)c2)c1 | 3 | 3 | [0.11803769 0.25000002 0.24643844 0.32460939] | [0.11475184 0.34101563 0.88515627 0.43515627] | 13C NMR | 75 MHz | CDCl3 | 163.6 (dd, J = 248.3, 13.7 Hz), 142.3, 110.3 (dd, J = 17.2, 8.0 Hz), 104.0 (t, J = 25.2 Hz) | null | [(163.6, 'dd', [248.3, 13.7]), (142.3, None, None), (110.3, 'dd', [17.2, 8.0]), (104.0, 't', 25.2)] | 12 | 4 | 4 |
10.1021_ol5030103 | c1csc(-c2cccs2)c1 | 3 | 4 | [0.11829045 0.81640633 0.21686581 0.85234378] | [0.11626839 0.09306641 0.88465084 0.18623048] | 1H NMR | 300 MHz | CDCl3 | 7.22 (dd, J = 5.4, 1.2 Hz, 2H), 7.19 (dd, J = 3.6, 1.2 Hz, 2H), 7.03 (dd, J = 5.4, 3.6 Hz, 2H) | null | [('dd', ['5.4Hz', '1.2Hz'], '2H', 7.22, 7.22), ('dd', ['3.6Hz', '1.2Hz'], '2H', 7.19, 7.19), ('dd', ['5.4Hz', '3.6Hz'], '2H', 7.03, 7.03)] | 6 | 3 | 6 |
10.1021_ol5030103 | c1csc(-c2cccs2)c1 | 3 | 4 | [0.11829045 0.81640633 0.21686581 0.85234378] | [0.11626839 0.09306641 0.88465084 0.18623048] | 13C NMR | 75 MHz | CDCl3 | 137.6, 128.0, 124.5, 124.0 | null | [(137.6, None, None), (128.0, None, None), (124.5, None, None), (124.0, None, None)] | 8 | 4 | 4 |
10.1021_ol5030103 | c1ccc(CCc2ccccc2)cc1 | 4 | 4 | [0.11829045 0.27617189 0.27323071 0.32617188] | [0.11475184 0.34179691 0.8826287 0.40898441] | 1H NMR | 300 MHz | CDCl3 | 7.34-7.26 (m, 4H), 7.25-7.16 (m, 6H), 2.94 (s, 4H) | null | [('m', [], '4H', 7.34, 7.26), ('m', [], '6H', 7.25, 7.16), ('s', [], '4H', 2.94, 2.94)] | 14 | 4 | 14 |
10.1021_ol5030103 | c1ccc(CCc2ccccc2)cc1 | 4 | 4 | [0.11829045 0.27617189 0.27323071 0.32617188] | [0.11475184 0.34179691 0.8826287 0.40898441] | 13C NMR | 75 MHz | CDCl3 | 142.0, 128.6, 128.5, 126.1, 38.2 | null | [(142.0, None, None), (128.6, None, None), (128.5, None, None), (126.1, None, None), (38.2, None, None)] | 14 | 5 | 5 |
10.1021_ol5030103 | Cc1ccc(CCc2ccc(C)cc2)cc1 | 4 | 4 | [0.11778494 0.4996094 0.31999082 0.54882816] | [0.11525736 0.56484377 0.8826287 0.6320313 ] | 1H NMR | 300 MHz | CDCl3 | 7.17 (s, 8H), 2.94 (s, 4H), 2.40 (s, 6H) | null | [('s', [], '8H', 7.17, 7.17), ('s', [], '4H', 2.94, 2.94), ('s', [], '6H', 2.4, 2.4)] | 18 | 4 | 18 |
10.1021_ol5030103 | Cc1ccc(CCc2ccc(C)cc2)cc1 | 4 | 4 | [0.11778494 0.4996094 0.31999082 0.54882816] | [0.11525736 0.56484377 0.8826287 0.6320313 ] | 13C NMR | 75 MHz | CDCl3 | 139.1, 135.5, 129.2, 128.5, 37.9, 21.2 | null | [(139.1, None, None), (135.5, None, None), (129.2, None, None), (128.5, None, None), (37.9, None, None), (21.2, None, None)] | 16 | 6 | 6 |
10.1021_ol5030103 | c1ccc(CCCCc2ccccc2)cc1 | 4 | 4 | [0.11879597 0.72226569 0.30431987 0.78789066] | [0.11576287 0.80468758 0.8841453 0.89843758] | 1H NMR | 300 MHz | CDCl3 | 7.37-7.28 (m, 4H), 7.27-7.18 (m, 6H), 2.70 (t, J = 6.6 Hz, 4H), 1.80-1.65 (m, 4H) | null | [('m', [], '4H', 7.37, 7.28), ('m', [], '6H', 7.27, 7.18), ('t', ['6.6Hz'], '4H', 2.7, 2.7), ('m', [], '4H', 1.8, 1.65)] | 18 | 5 | 18 |
10.1021_ol5030103 | c1ccc(CCCCc2ccccc2)cc1 | 4 | 4 | [0.11879597 0.72226569 0.30431987 0.78789066] | [0.11576287 0.80468758 0.8841453 0.89843758] | 13C NMR | 75 MHz | CDCl3 | 142.8, 128.6, 128.5, 125.8, 36.0, 31.3 | null | [(142.8, None, None), (128.6, None, None), (128.5, None, None), (125.8, None, None), (36.0, None, None), (31.3, None, None)] | 16 | 6 | 6 |
10.1021_ol5030103 | C(C#Cc1ccccc1)#Cc1ccccc1 | 5 | 5 | [0.11879597 0.17109376 0.33187043 0.20507814] | [0.11475184 0.22109377 0.88313423 0.31679689] | 1H NMR | 300 MHz | CDCl3 | 7.60-7.49 (m, 4H), 7.43-7.30 (m, 6H) | null | [('m', [], '4H', 7.6, 7.49), ('m', [], '6H', 7.43, 7.3)] | 10 | 3 | 10 |
10.1021_ol5030103 | C(C#Cc1ccccc1)#Cc1ccccc1 | 5 | 5 | [0.11879597 0.17109376 0.33187043 0.20507814] | [0.11475184 0.22109377 0.88313423 0.31679689] | 13C NMR | 75 MHz | CDCl3 | 132.7, 129.4, 128.6, 122.0, 81.7, 74.1 | null | [(132.7, None, None), (129.4, None, None), (128.6, None, None), (122.0, None, None), (81.7, None, None), (74.1, None, None)] | 16 | 6 | 6 |
10.1021_ol5030103 | O(C)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1 | 5 | 5 | [0.1185432 0.37890629 0.31670499 0.45234376] | [0.11475184 0.46953128 0.8826287 0.6429688 ] | 1H NMR | 300 MHz | CDCl3 | 7.40-7.33 (m, 2H), 7.05-6.99 (m, 2H), 3.87 (s, 3H) | null | [('m', [], '2H', 7.4, 7.33), ('m', [], '2H', 7.05, 6.99), ('s', [], '3H', 3.87, 3.87)] | 7 | 3 | 7 |
10.1021_ol5030103 | C(#Cc1ccc(OC2CCCCO2)cc1)c1ccccc1 | 5 | 5 | [0.11803769 0.70546877 0.3546186 0.77109381] | [0.11525736 0.78632817 0.8856618 0.90781256] | 1H NMR | 300 MHz | CDCl3 | 7.57-7.42 (m, 4H), 7.39-7.27 (m, 3H), 7.04 (d, J = 8.7 Hz, 2H), 5.45 (t, J = 3.0 Hz, 1H), 3.96-3.83 (m, 1H), 3.68-3.56 (m, 1H), 2.11-1.81 (m, 3H), 1.79-1.53 (m, 3H) | null | [('m', [], '4H', 7.57, 7.42), ('m', [], '3H', 7.39, 7.27), ('d', ['8.7Hz'], '2H', 7.04, 7.04), ('t', ['3.0Hz'], '1H', 5.45, 5.45), ('m', [], '1H', 3.96, 3.83), ('m', [], '1H', 3.68, 3.56), ('m', [], '3H', 2.11, 1.81), ('m', [], '3H', 1.79, 1.53)] | 18 | 10 | 18 |
10.1021_ol5030103 | C(#Cc1ccc(OC2CCCCO2)cc1)c1ccccc1 | 5 | 5 | [0.11803769 0.70546877 0.3546186 0.77109381] | [0.11525736 0.78632817 0.8856618 0.90781256] | 13C NMR | 75 MHz | CDCl3 | 157.3, 133.1, 131.6, 128.5, 128.1, 123.7, 116.6, 116.3, 96.4, 89.6, 88.3, 62.2, 30.4, 25.3, 18.8 | null | [(157.3, None, None), (133.1, None, None), (131.6, None, None), (128.5, None, None), (128.1, None, None), (123.7, None, None), (116.6, None, None), (116.3, None, None), (96.4, None, None), (89.6, None, None), (88.3, None, None), (62.2, None, None), (30.4, None, None), (25.3, None, None), (18.8, None, None)] | 19 | 15 | 15 |
10.1021_ol5030103 | C(#Cc1ccccc1)COCc1ccccc1 | 6 | 6 | [0.11803769 0.11933595 0.32403495 0.17519533] | [0.11525736 0.19218751 0.8826287 0.28632813] | 1H NMR | 300 MHz | CDCl3 | 7.54-7.47 (m, 2H), 7.46-7.29 (m, 8H), 4.71 (s, 2H), 4.43 (s, 2H) | null | [('m', [], '2H', 7.54, 7.47), ('m', [], '8H', 7.46, 7.29), ('s', [], '2H', 4.71, 4.71), ('s', [], '2H', 4.43, 4.43)] | 14 | 8 | 14 |
10.1021_ol5030103 | C(#Cc1ccccc1)COCc1ccccc1 | 6 | 6 | [0.11803769 0.11933595 0.32403495 0.17519533] | [0.11525736 0.19218751 0.8826287 0.28632813] | 13C NMR | 75 MHz | CDCl3 | 137.7, 132.0, 128.6, 128.5, 128.3, 128.1, 122.8, 86.6, 85.2, 71.8, 58.1 | null | [(137.7, None, None), (132.0, None, None), (128.6, None, None), (128.5, None, None), (128.3, None, None), (128.1, None, None), (122.8, None, None), (86.6, None, None), (85.2, None, None), (71.8, None, None), (58.1, None, None)] | 16 | 12 | 11 |
10.1021_ol5030103 | Cc1ccc(C#CCOCc2ccccc2)cc1 | 6 | 6 | [0.11879597 0.34921877 0.34476104 0.40546876] | [0.11424633 0.42187504 0.88313423 0.51718752] | 1H NMR | 300 MHz | CDCl3 | 7.45-7.28 (m, 7H), 7.14 (d, J = 8.4 Hz, 2H), 4.69 (s, 2H), 4.41 (s, 2H), 2.37 (s, 3H) | null | [('m', [], '7H', 7.45, 7.28), ('d', ['8.4Hz'], '2H', 7.14, 7.14), ('s', [], '2H', 4.69, 4.69), ('s', [], '2H', 4.41, 4.41), ('s', [], '3H', 2.37, 2.37)] | 16 | 8 | 16 |
10.1021_ol5030103 | Cc1ccc(C#CCOCc2ccccc2)cc1 | 6 | 6 | [0.11879597 0.34921877 0.34476104 0.40546876] | [0.11424633 0.42187504 0.88313423 0.51718752] | 13C NMR | 75 MHz | CDCl3 | 138.8, 137.7, 131.9, 129.2, 128.6, 128.3, 128.0, 119.8, 86.8, 84.5, 71.8, 58.1, 21.7 | null | [(138.8, None, None), (137.7, None, None), (131.9, None, None), (129.2, None, None), (128.6, None, None), (128.3, None, None), (128.0, None, None), (119.8, None, None), (86.8, None, None), (84.5, None, None), (71.8, None, None), (58.1, None, None), (21.7, None, None)] | 17 | 13 | 13 |
10.1021_ol5030103 | C(#Cc1cccs1)COCc1ccccc1 | 6 | 6 | [0.11803769 0.58046877 0.32049635 0.6320313 ] | [0.11626839 0.64726566 0.8826287 0.74257814] | 1H NMR | 300 MHz | CDCl3 | 7.45-7.30 (m, 5H), 7.29-7.22 (m, 2H), 6.99 (dd, J = 5.1, 3.6 Hz, 1H), 4.68 (s, 2H), 4.43 (s, 2H) | null | [('m', [], '5H', 7.45, 7.3), ('m', [], '2H', 7.29, 7.22), ('dd', ['5.1Hz', '3.6Hz'], '1H', 6.99, 6.99), ('s', [], '2H', 4.68, 4.68), ('s', [], '2H', 4.43, 4.43)] | 12 | 8 | 12 |
10.1021_ol5030103 | C(#Cc1cccs1)COCc1ccccc1 | 6 | 6 | [0.11803769 0.58046877 0.32049635 0.6320313 ] | [0.11626839 0.64726566 0.8826287 0.74257814] | 13C NMR | 75 MHz | CDCl3 | 137.5, 132.6, 128.6, 128.3, 128.1, 127.6, 127.1, 122.7, 89.3, 79.9, 71.9, 58.1 | null | [(137.5, None, None), (132.6, None, None), (128.6, None, None), (128.3, None, None), (128.1, None, None), (127.6, None, None), (127.1, None, None), (122.7, None, None), (89.3, None, None), (79.9, None, None), (71.9, None, None), (58.1, None, None)] | 14 | 12 | 12 |
10.1021_ol5030103 | C(#Cc1ccccc1)CCc1ccccc1 | 6 | 7 | [0.1185432 0.80625006 0.3189798 0.85625003] | [0.11424633 0.0913086 0.8826287 0.1864258 ] | 1H NMR | 300 MHz | CDCl3 | 7.45-7.23 (m, 10H), 2.97 (t, J = 7.2 Hz, 2H), 2.73 (t, J = 7.2 Hz, 2H) | null | [('m', [], '10H', 7.45, 7.23), ('t', ['7.2Hz'], '2H', 2.97, 2.97), ('t', ['7.2Hz'], '2H', 2.73, 2.73)] | 14 | 8 | 14 |
10.1021_ol5030103 | C(#Cc1ccccc1)CCc1ccccc1 | 6 | 7 | [0.1185432 0.80625006 0.3189798 0.85625003] | [0.11424633 0.0913086 0.8826287 0.1864258 ] | 13C NMR | 75 MHz | CDCl3 | 140.9, 131.7, 128.7, 128.6, 128.4, 127.8, 126.5, 124.0, 89.7, 81.5, 35.4, 21.9 | null | [(140.9, None, None), (131.7, None, None), (128.7, None, None), (128.6, None, None), (128.4, None, None), (127.8, None, None), (126.5, None, None), (124.0, None, None), (89.7, None, None), (81.5, None, None), (35.4, None, None), (21.9, None, None)] | 16 | 12 | 12 |
10.1021_ol5030103 | C(#Cc1ccccc1)CC1CCCCC1 | 7 | 7 | [0.1185432 0.25019532 0.28536307 0.31425782] | [0.11424633 0.33046877 0.88363977 0.42460941] | 1H NMR | 300 MHz | CDCl3 | 7.45-7.36 (m, 2H), 7.33-7.21 (m, 3H), 2.31 (d, J = 6.6 Hz, 2H), 1.94-1.83 (m, 2H), 1.81-1.63 (m, 3H), 1.63-1.49 (m, 1H), 1.38-0.99 (m, 5H) | null | [('m', [], '2H', 7.45, 7.36), ('m', [], '3H', 7.33, 7.21), ('d', ['6.6Hz'], '2H', 2.31, 2.31), ('m', [], '2H', 1.94, 1.83), ('m', [], '3H', 1.81, 1.63), ('m', [], '1H', 1.63, 1.49), ('m', [], '5H', 1.38, 0.99)] | 18 | 8 | 18 |
10.1021_ol5030103 | C(#Cc1ccccc1)CC1CCCCC1 | 7 | 7 | [0.1185432 0.25019532 0.28536307 0.31425782] | [0.11424633 0.33046877 0.88363977 0.42460941] | 13C NMR | 75 MHz | CDCl3 | 131.7, 128.4, 127.6, 124.3, 89.5, 81.6, 37.7, 33.0, 27.4, 26.5, 26.4 | null | [(131.7, None, None), (128.4, None, None), (127.6, None, None), (124.3, None, None), (89.5, None, None), (81.6, None, None), (37.7, None, None), (33.0, None, None), (27.4, None, None), (26.5, None, None), (26.4, None, None)] | 15 | 11 | 11 |
10.1021_ol5030103 | C(#Cc1ccsc1)CC1CCCCC1 | 7 | 7 | [0.11803769 0.5148438 0.27752758 0.5773438 ] | [0.11525736 0.59375004 0.88363977 0.71640631] | 1H NMR | 300 MHz | CDCl3 | 7.34 (dd, J = 3.0, 0.9 Hz, 1H), 7.23 (dd, J = 5.1, 3.0 Hz, 1H), 7.08 (dd, J = 5.1, 0.9 Hz, 1H), 2.28 (d, J = 6.6 Hz, 2H), 1.93-1.81 (m, 2H), 1.80-1.62 (m, 3H), 1.61-1.47 (m, 1H), 1.37-0.96 (m, 5H) | null | [('dd', ['3.0Hz', '0.9Hz'], '1H', 7.34, 7.34), ('dd', ['5.1Hz', '3.0Hz'], '1H', 7.23, 7.23), ('dd', ['5.1Hz', '0.9Hz'], '1H', 7.08, 7.08), ('d', ['6.6Hz'], '2H', 2.28, 2.28), ('m', [], '2H', 1.93, 1.81), ('m', [], '3H', 1.8, 1.62), ('m', [], '1H', 1.61, 1.47), ('m', [], '5H', 1.37, 0.96)] | 16 | 8 | 16 |
10.1021_ol5030103 | C(#Cc1ccsc1)CC1CCCCC1 | 7 | 7 | [0.11803769 0.5148438 0.27752758 0.5773438 ] | [0.11525736 0.59375004 0.88363977 0.71640631] | 13C NMR | 75 MHz | CDCl3 | 130.2, 127.6, 125.1, 123.2, 89.0, 76.6, 37.7, 33.0, 27.4, 26.5, 26.4 | null | [(130.2, None, None), (127.6, None, None), (125.1, None, None), (123.2, None, None), (89.0, None, None), (76.6, None, None), (37.7, None, None), (33.0, None, None), (27.4, None, None), (26.5, None, None), (26.4, None, None)] | 13 | 11 | 11 |
10.1021_ol5030103 | C(#CCC1CCCCC1)Cc1ccccc1 | 7 | 7 | [0.11803769 0.77890631 0.30406713 0.82578131] | [0.11551012 0.84062503 0.8856618 0.88281258] | 1H NMR | 300 MHz | CDCl3 | 7.41-7.29 (m, 4H), 7.28-7.19 (m, 1H), 3.62 (t, J = 2.4 Hz, 2H), 2.14 (dt, J = 6.6, 2.4 Hz, 2H), 1.91-1.62 (m, 5H), 1.57-1.41 (m, 1H), 1.36-1.12 (m, 3H), 1.11-0.94 (m, 2H) | null | [('m', [], '4H', 7.41, 7.29), ('m', [], '1H', 7.28, 7.19), ('t', ['2.4Hz'], '2H', 3.62, 3.62), ('dt', ['6.6Hz', '2.4Hz'], '2H', 2.14, 2.14), ('m', [], '5H', 1.91, 1.62), ('m', [], '1H', 1.57, 1.41), ('m', [], '3H', 1.36, 1.12), ('m', [], '2H', 1.11, 0.94)] | 20 | 9 | 20 |
10.1021_ol5030103 | C(#CCC1CCCCC1)Cc1ccccc1 | 7 | 7 | [0.11803769 0.77890631 0.30406713 0.82578131] | [0.11551012 0.84062503 0.8856618 0.88281258] | 13C NMR | 75 MHz | CDCl3 | 137.9, 128.6, 128.0, 126.5, 81.7, 78.5, 37.8, 33.0, 26.9, 26.5, 26.4, 25.4 | null | [(137.9, None, None), (128.6, None, None), (128.0, None, None), (126.5, None, None), (81.7, None, None), (78.5, None, None), (37.8, None, None), (33.0, None, None), (26.9, None, None), (26.5, None, None), (26.4, None, None), (25.4, None, None)] | 16 | 12 | 12 |
10.1021_ol5030103 | C(#CCC1CCCCC1)COCc1ccccc1 | 8 | 8 | [0.11829045 0.22460939 0.34526655 0.27148439] | [0.11626839 0.28554689 0.88363977 0.40664064] | 1H NMR | 300 MHz | CDCl3 | 7.40-7.26 (m, 5H), 4.60 (s, 2H), 4.18 (t, J = 2.1 Hz, 2H), 2.15 (dt, J = 6.6, 2.1 Hz, 2H), 1.87-1.62 (m, 5H), 1.56-1.41 (m, 1H), 1.35-0.94 (m, 5H) | null | [('m', [], '5H', 7.4, 7.26), ('s', [], '2H', 4.6, 4.6), ('t', ['2.1Hz'], '2H', 4.18, 4.18), ('dt', ['6.6Hz', '2.1Hz'], '2H', 2.15, 2.15), ('m', [], '5H', 1.87, 1.62), ('m', [], '1H', 1.56, 1.41), ('m', [], '5H', 1.35, 0.94)] | 22 | 10 | 22 |
10.1021_ol5030103 | C(#CCC1CCCCC1)COCc1ccccc1 | 8 | 8 | [0.11829045 0.22460939 0.34526655 0.27148439] | [0.11626839 0.28554689 0.88363977 0.40664064] | 13C NMR | 75 MHz | CDCl3 | 137.9, 128.6, 128.3, 127.9, 86.4, 76.9, 71.5, 57.9, 37.5, 32.9, 26.8, 26.5, 26.3 | null | [(137.9, None, None), (128.6, None, None), (128.3, None, None), (127.9, None, None), (86.4, None, None), (76.9, None, None), (71.5, None, None), (57.9, None, None), (37.5, None, None), (32.9, None, None), (26.8, None, None), (26.5, None, None), (26.3, None, None)] | 17 | 13 | 13 |
10.1021_ol5030103 | C[Si](C)(C)CC#CCOCc1ccccc1 | 8 | 8 | [0.1167739 0.44375002 0.32302393 0.50820314] | [0.11525736 0.52656255 0.88768384 0.62265627] | 1H NMR | 300 MHz | CDCl3 | 7.40-7.27 (m, 5H), 4.60 (s, 2H), 4.18 (t, J = 2.4 Hz, 2H), 1.55 (t, J = 2.4 Hz, 2H), 0.14 (s, 9H) | null | [('m', [], '5H', 7.4, 7.27), ('s', [], '2H', 4.6, 4.6), ('t', ['2.4Hz'], '2H', 4.18, 4.18), ('t', ['2.4Hz'], '2H', 1.55, 1.55), ('s', [], '9H', 0.14, 0.14)] | 20 | 7 | 20 |
10.1021_ol5030103 | C[Si](C)(C)CC#CCOCc1ccccc1 | 8 | 8 | [0.1167739 0.44375002 0.32302393 0.50820314] | [0.11525736 0.52656255 0.88768384 0.62265627] | 13C NMR | 75 MHz | CDCl3 | 138.0, 128.6, 128.3, 127.9, 85.3, 74.8, 71.2, 58.1, 7.4 | null | [(138.0, None, None), (128.6, None, None), (128.3, None, None), (127.9, None, None), (85.3, None, None), (74.8, None, None), (71.2, None, None), (58.1, None, None), (7.4, None, None)] | 14 | 10 | 9 |
10.1021_ol5030103 | C(#CC1CCCCC1)c1ccccc1 | 8 | 8 | [0.11879597 0.68515631 0.2851103 0.71953128] | [0.11475184 0.73515628 0.88313423 0.82968756] | 1H NMR | 300 MHz | CDCl3 | 7.45-7.37 (m, 2H), 7.33-7.23 (m, 3H), 2.66-2.52 (m, 1H), 1.98-1.68 (m, 4H), 1.64-1.46 (m, 3H), 1.45-1.27 (m, 3H) | null | [('m', [], '2H', 7.45, 7.37), ('m', [], '3H', 7.33, 7.23), ('m', [], '1H', 2.66, 2.52), ('m', [], '4H', 1.98, 1.68), ('m', [], '3H', 1.64, 1.46), ('m', [], '3H', 1.45, 1.27)] | 16 | 7 | 16 |
10.1021_ol5030103 | C(#CC1CCCCC1)c1ccccc1 | 8 | 8 | [0.11879597 0.68515631 0.2851103 0.71953128] | [0.11475184 0.73515628 0.88313423 0.82968756] | 13C NMR | 75 MHz | CDCl3 | 131.8, 128.3, 127.6, 124.3, 94.7, 80.7, 32.9, 29.9, 26.1, 25.1 | null | [(131.8, None, None), (128.3, None, None), (127.6, None, None), (124.3, None, None), (94.7, None, None), (80.7, None, None), (32.9, None, None), (29.9, None, None), (26.1, None, None), (25.1, None, None)] | 14 | 10 | 10 |
10.1021_ol5030103 | CCC(C)C#Cc1ccccc1 | 9 | 9 | [0.11803769 0.11933595 0.27196692 0.15214845] | [0.11525736 0.16757813 0.8826287 0.26289063] | 1H NMR | 300 MHz | CDCl3 | 7.45-7.37 (m, 2H), 7.33-7.22 (m, 3H), 2.60 (sext, J = 6.9 Hz, 1H), 1.63-1.51 (m, 2H), 1.27 (d, J = 6.9 Hz, 3H), 1.07 (t, J = 7.5 Hz, 3H) | null | [('m', [], '2H', 7.45, 7.37), ('m', [], '3H', 7.33, 7.22), ('hex', ['6.9Hz'], '1H', 2.6, 2.6), ('m', [], '2H', 1.63, 1.51), ('d', ['6.9Hz'], '3H', 1.27, 1.27), ('t', ['7.5Hz'], '3H', 1.07, 1.07)] | 14 | 7 | 14 |
10.1021_ol5030103 | CCC(C)C#Cc1ccccc1 | 9 | 9 | [0.11803769 0.11933595 0.27196692 0.15214845] | [0.11525736 0.16757813 0.8826287 0.26289063] | 13C NMR | 75 MHz | CDCl3 | 131.8, 128.3, 127.6, 124.3, 94.8, 81.0, 30.2, 28.3, 20.9, 12.0 | null | [(131.8, None, None), (128.3, None, None), (127.6, None, None), (124.3, None, None), (94.8, None, None), (81.0, None, None), (30.2, None, None), (28.3, None, None), (20.9, None, None), (12.0, None, None)] | 12 | 10 | 10 |
10.1021_ol5030103 | CCC(C)C#Cc1ccc(C)cc1 | 9 | 9 | [0.11803769 0.37929689 0.29496785 0.41289066] | [0.11500461 0.42890626 0.88363977 0.55078129] | 1H NMR | 300 MHz | CDCl3 | 7.31 (d, J = 7.8 Hz, 2H), 7.09 (d, J = 7.8 Hz, 2H), 2.59 (sext, J = 6.9 Hz, 1H), 2.34 (s, 3H), 1.62-1.49 (m, 2H), 1.26 (d, J = 6.9 Hz, 3H), 1.06 (t, J = 7.2 Hz, 3H) | null | [('d', ['7.8Hz'], '2H', 7.31, 7.31), ('d', ['7.8Hz'], '2H', 7.09, 7.09), ('hex', ['6.9Hz'], '1H', 2.59, 2.59), ('s', [], '3H', 2.34, 2.34), ('m', [], '2H', 1.62, 1.49), ('d', ['6.9Hz'], '3H', 1.26, 1.26), ('t', ['7.2Hz'], '3H', 1.06, 1.06)] | 16 | 7 | 16 |
10.1021_ol5030103 | CCC(C)C#Cc1ccc(C)cc1 | 9 | 9 | [0.11803769 0.37929689 0.29496785 0.41289066] | [0.11500461 0.42890626 0.88363977 0.55078129] | 13C NMR | 75 MHz | CDCl3 | 137.5, 131.6, 129.1, 121.2, 94.0, 81.0, 30.2, 28.4, 21.6, 21.0, 12.0 | null | [(137.5, None, None), (131.6, None, None), (129.1, None, None), (121.2, None, None), (94.0, None, None), (81.0, None, None), (30.2, None, None), (28.4, None, None), (21.6, None, None), (21.0, None, None), (12.0, None, None)] | 13 | 11 | 11 |
10.1021_ol5030103 | CCC(C)C#Cc1ccc(Br)cc1 | 9 | 9 | [0.11829045 0.61328129 0.31038606 0.64609377] | [0.11475184 0.66171881 0.88313423 0.78359377] | 1H NMR | 300 MHz | CDCl3 | 7.40 (d, J = 8.4 Hz, 2H), 7.25 (d, J = 8.4 Hz, 2H), 2.57 (sext, J = 6.9 Hz, 1H), 1.63-1.45 (m, 2H), 1.24 (d, J = 6.9 Hz, 3H), 1.04 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.4, 7.4), ('d', ['8.4Hz'], '2H', 7.25, 7.25), ('hex', ['6.9Hz'], '1H', 2.57, 2.57), ('m', [], '2H', 1.63, 1.45), ('d', ['6.9Hz'], '3H', 1.24, 1.24), ('t', ['7.2Hz'], '3H', 1.04, 1.04)] | 13 | 6 | 13 |
10.1021_ol5030103 | CCC(C)C#Cc1ccc(Br)cc1 | 9 | 9 | [0.11829045 0.61328129 0.31038606 0.64609377] | [0.11475184 0.66171881 0.88313423 0.78359377] | 13C NMR | 75 MHz | CDCl3 | 133.3, 131.6, 123.3, 121.7, 96.1, 80.0, 30.1, 28.4, 20.8, 12.0 | null | [(133.3, None, None), (131.6, None, None), (123.3, None, None), (121.7, None, None), (96.1, None, None), (80.0, None, None), (30.1, None, None), (28.4, None, None), (20.8, None, None), (12.0, None, None)] | 12 | 10 | 10 |
10.1021_ol5030103 | CCC(C)C#Cc1ccsc1 | 9 | 10 | [0.11753218 0.85156258 0.26691177 0.88593755] | [0.11525736 0.09140625 0.88363977 0.21367189] | 1H NMR | 300 MHz | CDCl3 | 7.34 (dd, J = 3.0, 1.2 Hz, 1H), 7.23 (dd, J = 5.1, 3.0 Hz, 1H), 7.07 (dd, J = 5.1, 1.2 Hz, 1H), 2.56 (sext, J = 6.9 Hz, 1H), 1.60-1.47 (m, 2H), 1.24 (d, J = 6.9 Hz, 3H), 1.04 (t, J = 7.5 Hz, 3H) | null | [('dd', ['3.0Hz', '1.2Hz'], '1H', 7.34, 7.34), ('dd', ['5.1Hz', '3.0Hz'], '1H', 7.23, 7.23), ('dd', ['5.1Hz', '1.2Hz'], '1H', 7.07, 7.07), ('hex', ['6.9Hz'], '1H', 2.56, 2.56), ('m', [], '2H', 1.6, 1.47), ('d', ['6.9Hz'], '3H', 1.24, 1.24), ('t', ['7.5Hz'], '3H', 1.04, 1.04)] | 12 | 7 | 12 |
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