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.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)cc(Br)cc3)cc1C1C=CC=CC=1 | 7 | 7 | [0.14002758 0.69062505 0.291682 0.83906255] | [0.31948531 0.69218753 0.89071695 0.84453128] | 13C NMR | 100 MHz | CDCl3 | 160.7, 156.3, 144.5, 137.8, 136.5, 136.1, 134.7, 134.4, 132.5, 131.0, 130.7, 129.9, 129.7, 129.2, 128.6, 128.5, 128.3, 128.1, 127.6, 127.55, 127.48, 126.2, 124.5, 116.5, 100.9, 96.9 | null | [(160.7, None, None), (156.3, None, None), (144.5, None, None), (137.8, None, None), (136.5, None, None), (136.1, None, None), (134.7, None, None), (134.4, None, None), (132.5, None, None), (131.0, None, None), (130.7, None, None), (129.9, None, None), (129.7, None, None), (129.2, None, None), (128.6, None, None), (128... | 32 | 26 | 26 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)cccc3)cc1C1C2C(=CC=CC=2)C=CC=1 | 8 | 8 | [0.14482997 0.47265629 0.26868107 0.62109379] | [0.29016545 0.46914064 0.89071695 0.62226567] | 1H NMR | 400 MHz | CDCl3 | 8.24-8.22 (m, 1H), 7.95-7.89 (m, 2H), 7.81 (d, 1H, J = 7.6 Hz), 7.59 (d, 1H, J = 7.2 Hz), 7.55 (d, 1H, J = 8.0 Hz), 7.53-7.48 (m, 4H), 7.46 (s, 1H), 7.25-7.18 (m, 5H), 7.01-7.00 (m, 5H), 6.98-6.96 (m, 1H) | null | [('m', [], '1H', 8.24, 8.22), ('m', [], '2H', 7.95, 7.89), ('d', ['7.6Hz'], '1H', 7.81, 7.81), ('d', ['7.2Hz'], '1H', 7.59, 7.59), ('d', ['8.0Hz'], '1H', 7.55, 7.55), ('m', [], '4H', 7.53, 7.48), ('s', [], '1H', 7.46, 7.46), ('m', [], '5H', 7.25, 7.18), ('m', [], '5H', 7.01, 7.0), ('m', [], '1H', 6.98, 6.96)] | 22 | 18 | 22 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)cccc3)cc1C1C2C(=CC=CC=2)C=CC=1 | 8 | 8 | [0.14482997 0.47265629 0.26868107 0.62109379] | [0.29016545 0.46914064 0.89071695 0.62226567] | 13C NMR | 100 MHz | CDCl3 | 160.6, 155.9, 144.8, 136.7, 136.6, 135.2, 134.6, 134.0, 133.3, 132.4, 131.2, 131.12, 131.06, 130.5, 130.4, 129.3, 128.9, 128.5, 128.4, 128.3, 127.8, 127.5, 127.43, 127.36, 127.30, 127.1, 126.7, 125.6, 125.5, 125.2, 124.8, 116.0, 102.7, 99.0 | null | [(160.6, None, None), (155.9, None, None), (144.8, None, None), (136.7, None, None), (136.6, None, None), (135.2, None, None), (134.6, None, None), (134.0, None, None), (133.3, None, None), (132.4, None, None), (131.2, None, None), (131.12, None, None), (131.06, None, None), (130.5, None, None), (130.4, None, None), (1... | 36 | 32 | 34 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)c2c(cccc2)cc3)cc1C1C2C(=CC=CC=2)C=CC=1 | 9 | 9 | [0.13674174 0.14257813 0.27853862 0.29101564] | [0.30482538 0.13359376 0.89021142 0.31015627] | 1H NMR | 600 MHz | CDCl3 | 8.81 (s, 1H), 8.04 (d, 1H, J = 8.4 Hz), 8.01 (d, 1H, J = 7.2 Hz), 7.95-7.93 (m, 2H), 7.78-7.77 (m, 1H), 7.72-7.71 (m, 3H), 7.66-7.64 (m, 1H), 7.62-7.53 (m, 5H), 7.35-7.32 (m, 3H), 7.18-7.14 (m, 6H) | null | [('s', [], '1H', 8.81, 8.81), ('d', ['8.4Hz'], '1H', 8.04, 8.04), ('d', ['7.2Hz'], '1H', 8.01, 8.01), ('m', [], '2H', 7.95, 7.93), ('m', [], '1H', 7.78, 7.77), ('m', [], '3H', 7.72, 7.71), ('m', [], '1H', 7.66, 7.64), ('m', [], '5H', 7.62, 7.53), ('m', [], '3H', 7.35, 7.32), ('m', [], '6H', 7.18, 7.14)] | 24 | 20 | 24 |
10.1002_adsc.201900543 | C(#N)c1c(=O)[n]2c(c3c(c(c2C2C=CC=CC=2)C2C=CC=CC=2)c2c(cccc2)cc3)cc1C1C2C(=CC=CC=2)C=CC=1 | 9 | 9 | [0.13674174 0.14257813 0.27853862 0.29101564] | [0.30482538 0.13359376 0.89021142 0.31015627] | 13C NMR | 100 MHz | CDCl3 | 160.6, 156.5, 145.1, 136.6, 135.6, 135.3, 134.9, 134.4, 134.0, 132.7, 131.8, 131.2, 131.1, 130.9, 130.5, 128.85, 128.81, 128.4, 127.8, 127.5, 127.4, 127.3, 127.1, 126.8, 126.7, 125.54, 125.48, 125.2, 123.5, 115.8, 103.6, 100.6 | null | [(160.6, None, None), (156.5, None, None), (145.1, None, None), (136.6, None, None), (135.6, None, None), (135.3, None, None), (134.9, None, None), (134.4, None, None), (134.0, None, None), (132.7, None, None), (131.8, None, None), (131.2, None, None), (131.1, None, None), (130.9, None, None), (130.5, None, None), (128... | 40 | 36 | 32 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3ccccc3)c(-c3ccccc3)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 9 | 9 | [0.13269762 0.45703129 0.28789064 0.62578128] | [0.31038606 0.45468752 0.88970598 0.62968753] | 1H NMR | 600 MHz | CDCl3 | 8.31 (d, 1H, J = 9.0 Hz), 7.72 (d, 2H, J = 8.4 Hz), 7.53 (d, 2H, J = 8.4 Hz), 7.48 (d, 1H, J = 8.4 Hz), 7.40 (s, 1H), 7.28-7.27 (m, 3H), 7.11-7.10 (m, 3H), 7.08 (s, 1H), 7.03-7.01 (m, 4H), 2.40 (s, 3H) | null | [('d', ['9.0Hz'], '1H', 8.31, 8.31), ('d', ['8.4Hz'], '2H', 7.72, 7.72), ('d', ['8.4Hz'], '2H', 7.53, 7.53), ('d', ['8.4Hz'], '1H', 7.48, 7.48), ('s', [], '1H', 7.4, 7.4), ('m', [], '3H', 7.28, 7.27), ('m', [], '3H', 7.11, 7.1), ('s', [], '1H', 7.08, 7.08), ('m', [], '4H', 7.03, 7.01), ('s', [], '3H', 2.4, 2.4)] | 21 | 13 | 21 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3ccccc3)c(-c3ccccc3)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 9 | 9 | [0.13269762 0.45703129 0.28789064 0.62578128] | [0.31038606 0.45468752 0.88970598 0.62968753] | 13C NMR | 100 MHz | CDCl3 | 160.8, 154.6, 145.5, 143.7, 136.8, 136.7, 136.6, 135.24, 135.17, 133.4, 131.0, 130.9, 129.9, 129.5, 128.4, 128.3, 127.8, 127.4, 127.31, 127.26, 124.8, 123.3, 116.7, 100.1, 95.2, 22.1 | null | [(160.8, None, None), (154.6, None, None), (145.5, None, None), (143.7, None, None), (136.8, None, None), (136.7, None, None), (136.6, None, None), (135.24, None, None), (135.17, None, None), (133.4, None, None), (131.0, None, None), (130.9, None, None), (129.9, None, None), (129.5, None, None), (128.4, None, None), (1... | 33 | 27 | 26 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccc(Cl)cc2)cc2c3ccc(Br)cc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 9 | 9 | [0.13699449 0.74609383 0.27803311 0.9054688 ] | [0.30507814 0.74531255 0.88970598 0.89843758] | 1H NMR | 400 MHz | CDCl3 | 8.24 (d, 1H, J = 9.2 Hz), 7.75-7.72 (m, 2H), 7.69 (s, 1H), 7.54 (d, 2H, J = 8.4 Hz), 7.42 (s, 1H), 7.38 (s, 1H), 7.30-7.28 (m, 3H), 7.13-7.11 (m, 3H), 7.03-7.00 (m, 4H) | null | [('d', ['9.2Hz'], '1H', 8.24, 8.24), ('m', [], '2H', 7.75, 7.72), ('s', [], '1H', 7.69, 7.69), ('d', ['8.4Hz'], '2H', 7.54, 7.54), ('s', [], '1H', 7.42, 7.42), ('s', [], '1H', 7.38, 7.38), ('m', [], '3H', 7.3, 7.28), ('m', [], '3H', 7.13, 7.11), ('m', [], '4H', 7.03, 7.0)] | 18 | 12 | 18 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccc(Cl)cc2)cc2c3ccc(Br)cc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 9 | 9 | [0.13699449 0.74609383 0.27803311 0.9054688 ] | [0.30507814 0.74531255 0.88970598 0.89843758] | 13C NMR | 100 MHz | CDCl3 | 160.5, 154.9, 144.7, 137.9, 137.1, 136.0, 134.9, 134.7, 134.3, 132.6, 130.9, 129.99, 129.93, 129.89, 129.6, 128.6, 128.4, 128.2, 127.8, 127.6, 127.5, 126.2, 124.4, 116.3, 100.6, 96.6 | null | [(160.5, None, None), (154.9, None, None), (144.7, None, None), (137.9, None, None), (137.1, None, None), (136.0, None, None), (134.9, None, None), (134.7, None, None), (134.3, None, None), (132.6, None, None), (130.9, None, None), (129.99, None, None), (129.93, None, None), (129.89, None, None), (129.6, None, None), (... | 32 | 26 | 26 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccc(OC)cc2)cc2c3ccc([N+](=O)[O-])cc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 10 | 10 | [0.13269762 0.22695314 0.29496785 0.39648441] | [0.32049635 0.22539064 0.89071695 0.40195315] | 1H NMR | 400 MHz | CDCl3 | 8.52 (d, 1H, J = 9.2 Hz), 8.36 (d, 1H, J = 9.0 Hz), 8.09 (s, 1H), 7.79-7.76 (m, 3H), 7.51 (s, 1H), 7.32-7.31 (m, 3H), 7.15-7.13 (m, 2H), 7.10-7.07 (m, 3H), 7.06-7.03 (m, 3H), 3.91 (s, 3H) | null | [('d', ['9.2Hz'], '1H', 8.52, 8.52), ('d', ['9.0Hz'], '1H', 8.36, 8.36), ('s', [], '1H', 8.09, 8.09), ('m', [], '3H', 7.79, 7.76), ('s', [], '1H', 7.51, 7.51), ('m', [], '3H', 7.32, 7.31), ('m', [], '2H', 7.15, 7.13), ('m', [], '3H', 7.1, 7.07), ('m', [], '3H', 7.06, 7.03), ('s', [], '3H', 3.91, 3.91)] | 21 | 13 | 21 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccc(OC)cc2)cc2c3ccc([N+](=O)[O-])cc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 10 | 10 | [0.13269762 0.22695314 0.29496785 0.39648441] | [0.32049635 0.22539064 0.89071695 0.40195315] | 13C NMR | 100 MHz | CDCl3 | 162.1, 160.5, 155.9, 149.5, 142.8, 138.6, 135.6, 134.1, 133.8, 130.9, 130.6, 130.3, 129.9, 129.5, 128.9, 128.8, 128.5, 128.3, 128.0, 127.9, 127.7, 127.6, 126.2, 122.8, 122.4, 114.9, 102.7, 98.5, 55.8 | null | [(162.1, None, None), (160.5, None, None), (155.9, None, None), (149.5, None, None), (142.8, None, None), (138.6, None, None), (135.6, None, None), (134.1, None, None), (133.8, None, None), (130.9, None, None), (130.6, None, None), (130.3, None, None), (129.9, None, None), (129.5, None, None), (128.9, None, None), (128... | 33 | 27 | 29 |
10.1002_adsc.201900543 | O(c1ccc(-c2cc3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)n3c(=O)c2C#N)cc1OC)C | 11 | 11 | [0.12890626 0.14179688 0.25477942 0.30859377] | [0.28359377 0.13339844 0.89122249 0.31035157] | 1H NMR | 600 MHz | CDCl3 | 8.35 (d, 1H, J = 8.4 Hz), 7.58 (t, 1H, J = 7.2 Hz), 7.53 (t, 1H, J = 7.2 Hz), 7.43 (s, 1H), 7.33-7.31 (m, 2H), 7.23-7.19 (m, 4H), 7.05-7.04 (m, 3H), 6.98-6.96 (m, 5H), 3.94 (s, 3H), 3.91 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.35, 8.35), ('t', ['7.2Hz'], '1H', 7.58, 7.58), ('t', ['7.2Hz'], '1H', 7.53, 7.53), ('s', [], '1H', 7.43, 7.43), ('m', [], '2H', 7.33, 7.31), ('m', [], '4H', 7.23, 7.19), ('m', [], '3H', 7.05, 7.04), ('m', [], '5H', 6.98, 6.96), ('s', [], '3H', 3.94, 3.94), ('s', [], '3H', 3.91, 3.91)] | 24 | 16 | 24 |
10.1002_adsc.201900543 | O(c1ccc(-c2cc3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)n3c(=O)c2C#N)cc1OC)C | 11 | 11 | [0.12890626 0.14179688 0.25477942 0.30859377] | [0.28359377 0.13339844 0.89122249 0.31035157] | 13C NMR | 100 MHz | CDCl3 | 161.1, 155.5, 151.3, 149.4, 144.8, 136.54, 136.47, 135.2, 133.3, 133.2, 131.1, 130.7, 129.2, 129.0, 128.4, 128.3, 127.7, 127.5, 127.4, 127.3, 125.6, 124.7, 121.8, 117.1, 111.9, 111.6, 100.7, 95.7, 56.5, 56.3 | null | [(161.1, None, None), (155.5, None, None), (151.3, None, None), (149.4, None, None), (144.8, None, None), (136.54, None, None), (136.47, None, None), (135.2, None, None), (133.3, None, None), (133.2, None, None), (131.1, None, None), (130.7, None, None), (129.2, None, None), (129.0, None, None), (128.4, None, None), (1... | 34 | 30 | 30 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccc(Cl)cc2)c2c3c4c(cccc4c(-c4ccccc4)c(-c4ccccc4)n3c1=O)CC2 | 11 | 11 | [0.13497243 0.46015626 0.26135112 0.62890629] | [0.29724266 0.45312504 0.89071695 0.63125005] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, 1H, J = 7.6 Hz), 7.88 (d, 1H, J = 7.6 Hz), 7.75 (t, 1H, J = 7.8 Hz), 7.66-7.59 (m, 2H), 7.56-7.49 (m, 3H), 7.47-7.44 (m, 2H), 7.39 (t, 1H, J = 7.2 Hz), 7.33-7.29 (m, 3H), 7.14-7.08 (m, 3H), 2.88 (t, 2H, J = 7.8 Hz), 2.53 (t, 2H, J = 7.8 Hz) | null | [('d', ['7.6Hz'], '1H', 7.96, 7.96), ('d', ['7.6Hz'], '1H', 7.88, 7.88), ('t', ['7.8Hz'], '1H', 7.75, 7.75), ('m', [], '2H', 7.66, 7.59), ('m', [], '3H', 7.56, 7.49), ('m', [], '2H', 7.47, 7.44), ('t', ['7.2Hz'], '1H', 7.39, 7.39), ('m', [], '3H', 7.33, 7.29), ('m', [], '3H', 7.14, 7.08), ('t', ['7.8Hz'], '2H', 2.88, 2... | 21 | 13 | 21 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccc(Cl)cc2)c2c3c4c(cccc4c(-c4ccccc4)c(-c4ccccc4)n3c1=O)CC2 | 11 | 11 | [0.13497243 0.46015626 0.26135112 0.62890629] | [0.29724266 0.45312504 0.89071695 0.63125005] | 13C NMR | 100 MHz | CDCl3 | 164.9, 159.6, 158.3, 138.9, 137.2, 132.9, 131.6, 130.9, 130.85, 130.79, 129.8, 129.6, 129.2, 128.6, 128.5, 128.3, 127.9, 127.8, 127.5, 127.4, 127.1, 125.6, 125.3, 123.0, 121.9, 112.1, 98.2, 27.4, 23.2 | null | [(164.9, None, None), (159.6, None, None), (158.3, None, None), (138.9, None, None), (137.2, None, None), (132.9, None, None), (131.6, None, None), (130.9, None, None), (130.85, None, None), (130.79, None, None), (129.8, None, None), (129.6, None, None), (129.2, None, None), (128.6, None, None), (128.5, None, None), (1... | 34 | 28 | 29 |
10.1002_adsc.201900543 | Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n1c(=O)c(C#N)c(-c3ccco3)cc21 | 11 | 11 | [0.12941177 0.75585945 0.28460479 0.89687502] | [0.31999082 0.74843752 0.89526656 0.89843758] | 1H NMR | 400 MHz | CDCl3 | 8.39 (d, 1H, J = 8.4 Hz), 7.89 (s, 1H), 7.79 (d, 1H, J = 3.6 Hz), 7.73 (s, 1H), 7.49 (d, 1H, J = 8.8 Hz), 7.27-7.26 (m, 3H), 7.10-7.08 (m, 3H), 7.04-6.99 (m, 5H), 6.68 (dd, 1H, J1 = 3.6 Hz and J2 = 1.6 Hz), 2.39 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.39, 8.39), ('s', [], '1H', 7.89, 7.89), ('d', ['3.6Hz'], '1H', 7.79, 7.79), ('s', [], '1H', 7.73, 7.73), ('d', ['8.8Hz'], '1H', 7.49, 7.49), ('m', [], '3H', 7.27, 7.26), ('m', [], '3H', 7.1, 7.08), ('m', [], '5H', 7.04, 6.99), ('dd', "['3.6Hz', '1.6Hz']", '1H', 6.68, 6.68), ('s', [], '3H', 2.3... | 20 | 14 | 20 |
10.1002_adsc.201900543 | Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n1c(=O)c(C#N)c(-c3ccco3)cc21 | 11 | 11 | [0.12941177 0.75585945 0.28460479 0.89687502] | [0.31999082 0.74843752 0.89526656 0.89843758] | 13C NMR | 100 MHz | CDCl3 | 161.2, 148.4, 145.5, 143.4, 141.9, 136.7, 135.3, 133.3, 131.1, 130.8, 130.6, 128.6, 128.4, 128.3, 127.7, 127.4, 127.22, 127.17, 124.9, 123.6, 116.2, 113.6, 95.8, 22.1 | null | [(161.2, None, None), (148.4, None, None), (145.5, None, None), (143.4, None, None), (141.9, None, None), (136.7, None, None), (135.3, None, None), (133.3, None, None), (131.1, None, None), (130.8, None, None), (130.6, None, None), (128.6, None, None), (128.4, None, None), (128.3, None, None), (127.7, None, None), (127... | 31 | 27 | 24 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccccc2)cc2c3sccc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 12 | 12 | [0.1375 0.21210938 0.25326289 0.35976564] | [0.29117649 0.19931641 0.89071695 0.37734377] | 1H NMR | 400 MHz | CDCl3 | 7.77-7.74 (m, 2H), 7.71 (d, 1H, J = 5.6 Hz), 7.57-7.53 (m, 3H), 7.26-7.24 (m, 3H), 7.16-7.15 (m, 3H), 7.08-7.05 (m, 2H), 7.04-7.02 (m, 2H), 6.96 (d, 1H, J = 5.2 Hz), 6.89 (s, 1H) | null | [('m', [], '2H', 7.77, 7.74), ('d', ['5.6Hz'], '1H', 7.71, 7.71), ('m', [], '3H', 7.57, 7.53), ('m', [], '3H', 7.26, 7.24), ('m', [], '3H', 7.16, 7.15), ('m', [], '2H', 7.08, 7.05), ('m', [], '2H', 7.04, 7.02), ('d', ['5.2Hz'], '1H', 6.96, 6.96), ('s', [], '1H', 6.89, 6.89)] | 18 | 12 | 18 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccccc2)cc2c3sccc3c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 12 | 12 | [0.1375 0.21210938 0.25326289 0.35976564] | [0.29117649 0.19931641 0.89071695 0.37734377] | 13C NMR | 100 MHz | CDCl3 | 160.8, 155.7, 142.3, 141.9, 138.0, 136.5, 135.9, 135.6, 132.9, 132.5, 130.5, 130.3, 129.1, 128.7, 128.5, 128.3, 127.9, 127.6, 127.4, 126.2, 117.2, 100.4, 93.2 | null | [(160.8, None, None), (155.7, None, None), (142.3, None, None), (141.9, None, None), (138.0, None, None), (136.5, None, None), (135.9, None, None), (135.6, None, None), (132.9, None, None), (132.5, None, None), (130.5, None, None), (130.3, None, None), (129.1, None, None), (128.7, None, None), (128.5, None, None), (128... | 30 | 24 | 23 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c3c(c2cc1-c1ccccc1)cccc3 | 12 | 12 | [0.12890626 0.47265629 0.28207722 0.64140628] | [0.31341914 0.46875004 0.89071695 0.64687502] | 1H NMR | 400 MHz | CDCl3 | 8.39 (d, 1H, J = 8.2 Hz), 7.79-7.77 (m, 2H), 7.64-7.53 (m, 5H), 7.46 (s, 1H), 7.31 (d, 1H, J = 8.0 Hz), 7.09 (d, 2H, J = 7.6 Hz), 6.94-6.92 (m, 6H), 2.35 (s, 3H), 2.26 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 8.39, 8.39), ('m', [], '2H', 7.79, 7.77), ('m', [], '5H', 7.64, 7.53), ('s', [], '1H', 7.46, 7.46), ('d', ['8.0Hz'], '1H', 7.31, 7.31), ('d', ['7.6Hz'], '2H', 7.09, 7.09), ('m', [], '6H', 6.94, 6.92), ('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 2.26, 2.26)] | 24 | 14 | 24 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c3c(c2cc1-c1ccccc1)cccc3 | 12 | 12 | [0.12890626 0.47265629 0.28207722 0.64140628] | [0.31341914 0.46875004 0.89071695 0.64687502] | 13C NMR | 100 MHz | CDCl3 | 161.1, 155.8, 145.2, 137.4, 136.9, 136.8, 136.6, 133.6, 133.5, 132.22, 132.15, 130.9, 130.5, 129.1, 129.03, 129.01, 128.5, 128.25, 128.23, 127.5, 125.5, 124.6, 116.8, 100.8, 96.1, 21.53, 21.46 | null | [(161.1, None, None), (155.8, None, None), (145.2, None, None), (137.4, None, None), (136.9, None, None), (136.8, None, None), (136.6, None, None), (133.6, None, None), (133.5, None, None), (132.22, None, None), (132.15, None, None), (130.9, None, None), (130.5, None, None), (129.1, None, None), (129.03, None, None), (... | 34 | 28 | 27 |
10.1002_adsc.201900543 | O(c1ccc(-c2c(-c3ccc(OC)cc3)n3c(=O)c(C#N)c(-c4ccccc4)cc3c3ccccc23)cc1)C | 13 | 13 | [0.12915902 0.12128907 0.29547336 0.28808596] | [0.32049635 0.11171876 0.88970598 0.29023438] | 1H NMR | 400 MHz | CDCl3 | 8.39 (d, 1H, J = 8.4 Hz), 7.79-7.77 (m, 2H), 7.63-7.55 (m, 6H), 7.47 (s, 1H), 6.98-6.94 (m, 4H), 6.83 (d, 2H, J = 8.8 Hz), 6.68 (d, 2H, J = 8.8 Hz), 3.81 (s, 3H), 3.75 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.39, 8.39), ('m', [], '2H', 7.79, 7.77), ('m', [], '6H', 7.63, 7.55), ('s', [], '1H', 7.47, 7.47), ('m', [], '4H', 6.98, 6.94), ('d', ['8.8Hz'], '2H', 6.83, 6.83), ('d', ['8.8Hz'], '2H', 6.68, 6.68), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.75, 3.75)] | 24 | 14 | 24 |
10.1002_adsc.201900543 | O(c1ccc(-c2c(-c3ccc(OC)cc3)n3c(=O)c(C#N)c(-c4ccccc4)cc3c3ccccc23)cc1)C | 13 | 13 | [0.12915902 0.12128907 0.29547336 0.28808596] | [0.32049635 0.11171876 0.88970598 0.29023438] | 13C NMR | 100 MHz | CDCl3 | 161.2, 158.9, 158.6, 155.8, 145.2, 136.8, 136.7, 133.7, 132.25, 132.16, 130.8, 130.5, 129.6, 129.2, 129.0, 128.6, 127.5, 127.3, 125.5, 124.7, 116.8, 113.9, 113.1, 100.8, 96.1, 55.4, 55.3 | null | [(161.2, None, None), (158.9, None, None), (158.6, None, None), (155.8, None, None), (145.2, None, None), (136.8, None, None), (136.7, None, None), (133.7, None, None), (132.25, None, None), (132.16, None, None), (130.8, None, None), (130.5, None, None), (129.6, None, None), (129.2, None, None), (129.0, None, None), (1... | 34 | 28 | 27 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccccc2)cc2c3ccccc3c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2c1=O | 13 | 13 | [0.1375 0.41328126 0.28207722 0.58203129] | [0.33010111 0.40859377 0.89021142 0.58437502] | 1H NMR | 400 MHz | CDCl3 | 8.42 (d, 1H, J = 7.6 Hz), 7.79-7.77 (m, 2H), 7.69-7.56 (m, 6H), 7.50 (s, 1H), 7.06 (d, 6H, J = 6.8 Hz), 6.85 (t, 2H, J = 8.8 Hz) | null | [('d', ['7.6Hz'], '1H', 8.42, 8.42), ('m', [], '2H', 7.79, 7.77), ('m', [], '6H', 7.69, 7.56), ('s', [], '1H', 7.5, 7.5), ('d', ['6.8Hz'], '6H', 7.06, 7.06), ('t', ['8.8Hz'], '2H', 6.85, 6.85)] | 18 | 12 | 18 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccccc2)cc2c3ccccc3c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2c1=O | 13 | 13 | [0.1375 0.41328126 0.28207722 0.58203129] | [0.33010111 0.40859377 0.89021142 0.58437502] | 13C NMR | 100 MHz | CDCl3 | 160.9, 160.6, 156.2, 144.9, 136.6, 135.9, 132.7 (d, J = 8.1 Hz), 132.5, 130.7, 130.3, 130.2 (d, J = 8.2 Hz), 130.1, 129.5, 129.3, 128.5, 127.3, 125.8, 124.8, 116.5, 115.7 (d, J = 21.5 Hz), 114.8 (d, J = 21.8 Hz), 101.1, 96.7 | null | [(160.9, None, None), (160.6, None, None), (156.2, None, None), (144.9, None, None), (136.6, None, None), (135.9, None, None), (132.7, 'd', 8.1), (132.5, None, None), (130.7, None, None), (130.3, None, None), (130.2, 'd', 8.2), (130.1, None, None), (129.5, None, None), (129.3, None, None), (128.5, None, None), (127.3, ... | 32 | 26 | 23 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccccc2)cc2c3ccccc3c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2c1=O | 13 | 13 | [0.1375 0.41328126 0.28207722 0.58203129] | [0.33010111 0.40859377 0.89021142 0.58437502] | 19F NMR | not_known | CDCl3 | -116.5 (s),-116.9 (s) | null | [(-116.5, None, None), (-116.9, None, None)] | 2 | 2 | 2 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccccc2)cc2c3ccccc3c(-c3cccc(Cl)c3)c(-c3cccc(Cl)c3)n2c1=O | 13 | 13 | [0.13901656 0.70703133 0.28713236 0.86015628] | [0.31923257 0.70312508 0.88970598 0.85468755] | 1H NMR | 400 MHz | CDCl3 | 8.36 (d, 1H, J = 7.6 Hz), 7.73-7.71 (m, 2H), 7.62-7.58 (m, 2H), 7.52-7.49 (m, 3H), 7.44 (s, 1H), 7.23-7.19 (m, 3H), 7.04-6.98 (m, 4H), 6.89 (d, 2H, J = 6.4 Hz) | null | [('d', ['7.6Hz'], '1H', 8.36, 8.36), ('m', [], '2H', 7.73, 7.71), ('m', [], '2H', 7.62, 7.58), ('m', [], '3H', 7.52, 7.49), ('s', [], '1H', 7.44, 7.44), ('m', [], '3H', 7.23, 7.19), ('m', [], '4H', 7.04, 6.98), ('d', ['6.4Hz'], '2H', 6.89, 6.89)] | 18 | 16 | 18 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(-c2ccccc2)cc2c3ccccc3c(-c3cccc(Cl)c3)c(-c3cccc(Cl)c3)n2c1=O | 13 | 13 | [0.13901656 0.70703133 0.28713236 0.86015628] | [0.31923257 0.70312508 0.88970598 0.85468755] | 13C NMR | 100 MHz | CDCl3 | 160.7, 156.4, 144.8, 137.9, 136.6, 136.4, 135.2, 132.7, 132.4, 131.6, 130.8, 130.0, 129.8, 129.3, 128.5, 128.4, 127.7, 127.4, 126.7, 125.8, 124.9, 116.5, 101.3, 96.8 | null | [(160.7, None, None), (156.4, None, None), (144.8, None, None), (137.9, None, None), (136.6, None, None), (136.4, None, None), (135.2, None, None), (132.7, None, None), (132.4, None, None), (131.6, None, None), (130.8, None, None), (130.0, None, None), (129.8, None, None), (129.3, None, None), (128.5, None, None), (128... | 32 | 30 | 24 |
10.1002_adsc.201900543 | O(c1ccc(-c2c(-c3ccc(OC)cc3)n3c(=O)c(C#N)c(-c4ccc(Cl)cc4)cc3c3ccc(C)cc23)cc1)C | 15 | 15 | [0.12435663 0.15058595 0.31796878 0.3369141 ] | [0.34577209 0.14609375 0.88970598 0.34687501] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, 1H, J = 8.4 Hz), 7.71 (d, 2H, J = 8.8 Hz), 7.52 (d, 2H, J = 8.4 Hz), 7.45 (d, 1H, J = 8.4 Hz), 7.36 (s, 1H), 7.11 (s, 1H), 6.95-6.92 (m, 4H), 6.83 (d, 2H, J = 8.8 Hz), 6.67 (d, 2H, J = 8.8 Hz), 3.82 (s, 3H), 3.74 (s, 3H), 2.40 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.28, 8.28), ('d', ['8.8Hz'], '2H', 7.71, 7.71), ('d', ['8.4Hz'], '2H', 7.52, 7.52), ('d', ['8.4Hz'], '1H', 7.45, 7.45), ('s', [], '1H', 7.36, 7.36), ('s', [], '1H', 7.11, 7.11), ('m', [], '4H', 6.95, 6.92), ('d', ['8.8Hz'], '2H', 6.83, 6.83), ('d', ['8.8Hz'], '2H', 6.67, 6.67), ('s', [], '3H', ... | 25 | 13 | 25 |
10.1002_adsc.201900543 | O(c1ccc(-c2c(-c3ccc(OC)cc3)n3c(=O)c(C#N)c(-c4ccc(Cl)cc4)cc3c3ccc(C)cc23)cc1)C | 15 | 15 | [0.12435663 0.15058595 0.31796878 0.3369141 ] | [0.34577209 0.14609375 0.88970598 0.34687501] | 13C NMR | 100 MHz | CDCl3 | 161.0, 158.9, 158.6, 154.3, 145.6, 143.5, 136.8, 136.7, 135.3, 133.9, 132.2, 130.9, 130.7, 129.9, 129.6, 129.4, 129.0, 127.3, 127.2, 124.7, 123.2, 116.8, 113.9, 113.1, 99.9, 94.9, 55.4, 55.3, 22.1 | null | [(161.0, None, None), (158.9, None, None), (158.6, None, None), (154.3, None, None), (145.6, None, None), (143.5, None, None), (136.8, None, None), (136.7, None, None), (135.3, None, None), (133.9, None, None), (132.2, None, None), (130.9, None, None), (130.7, None, None), (129.9, None, None), (129.6, None, None), (129... | 35 | 29 | 29 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 15 | 15 | [0.12284008 0.49453127 0.29597887 0.68203127] | [0.32909009 0.4914063 0.89021142 0.69296881] | 1H NMR | 400 MHz | CDCl3 | 8.31 (d, 1H, J = 8.4 Hz), 7.71 (d, 2H, J = 8.4 Hz), 7.54-7.49 (m, 3H), 7.40 (s, 1H), 7.03-6.97 (m, 7H), 6.85-6.81 (m, 2H), 2.42 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.31, 8.31), ('d', ['8.4Hz'], '2H', 7.71, 7.71), ('m', [], '3H', 7.54, 7.49), ('s', [], '1H', 7.4, 7.4), ('m', [], '7H', 7.03, 6.97), ('m', [], '2H', 6.85, 6.81), ('s', [], '3H', 2.42, 2.42)] | 19 | 11 | 19 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 15 | 15 | [0.12284008 0.49453127 0.29597887 0.68203127] | [0.32909009 0.4914063 0.89021142 0.69296881] | 13C NMR | 100 MHz | CDCl3 | 163.5, 163.0, 161.1, 160.8, 160.5, 154.7, 145.4, 143.9, 136.9, 136.1, 135.0, 133.1, 132.7 (d, J = 8.0 Hz), 131.2, 130.1 (d, J = 8.1 Hz), 129.9, 129.5, 127.1, 124.9, 123.4, 116.6, 115.7 (d, J = 21.5 Hz), 114.7 (d, J = 21.8 Hz), 100.3, 95.5 | null | [(163.5, None, None), (163.0, None, None), (161.1, None, None), (160.8, None, None), (160.5, None, None), (154.7, None, None), (145.4, None, None), (143.9, None, None), (136.9, None, None), (136.1, None, None), (135.0, None, None), (133.1, None, None), (132.7, 'd', 8.0), (131.2, None, None), (130.1, 'd', 8.1), (129.9, ... | 33 | 27 | 25 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 15 | 15 | [0.12284008 0.49453127 0.29597887 0.68203127] | [0.32909009 0.4914063 0.89021142 0.69296881] | 19F NMR | not_known | CDCl3 | -116.5 (s),-116.9 (s) | null | [(-116.5, None, None), (-116.9, None, None)] | 2 | 2 | 2 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3cccc(Cl)c3)c(-c3cccc(Cl)c3)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 16 | 16 | [0.12814799 0.14296876 0.30710021 0.31328126] | [0.34273898 0.13417969 0.88970598 0.31074221] | 1H NMR | 400 MHz | CDCl3 | 8.31 (d, 1H, J = 8.8 Hz), 7.72 (d, 2H, J = 8.4 Hz), 7.55-7.50 (m, 3H), 7.40 (s, 1H), 7.31-7.29 (m, 2H), 7.10-7.03 (m, 5H), 6.96-6.94 (m, 2H), 2.43 (s, 3H) | null | [('d', ['8.8Hz'], '1H', 8.31, 8.31), ('d', ['8.4Hz'], '2H', 7.72, 7.72), ('m', [], '3H', 7.55, 7.5), ('s', [], '1H', 7.4, 7.4), ('m', [], '2H', 7.31, 7.29), ('m', [], '5H', 7.1, 7.03), ('m', [], '2H', 6.96, 6.94), ('s', [], '3H', 2.43, 2.43)] | 19 | 15 | 19 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3cccc(Cl)c3)c(-c3cccc(Cl)c3)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 16 | 16 | [0.12814799 0.14296876 0.30710021 0.31328126] | [0.34273898 0.13417969 0.88970598 0.31074221] | 13C NMR | 100 MHz | CDCl3 | 160.6, 154.9, 145.2, 144.1, 137.9, 137.0, 136.6, 134.9, 132.6, 131.4, 130.3, 130.2, 129.9, 129.5, 129.3, 129.1, 129.0, 127.7, 127.1, 124.9, 124.8, 123.4, 116.5, 100.4, 95.7, 22.2 | null | [(160.6, None, None), (154.9, None, None), (145.2, None, None), (144.1, None, None), (137.9, None, None), (137.0, None, None), (136.6, None, None), (134.9, None, None), (132.6, None, None), (131.4, None, None), (130.3, None, None), (130.2, None, None), (129.9, None, None), (129.5, None, None), (129.3, None, None), (129... | 33 | 31 | 26 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3ccccc3)c(C)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 17 | 17 | [0.12334559 0.46953128 0.27980241 0.61406253] | [0.31266087 0.46445315 0.89071695 0.61523441] | 1H NMR | 400 MHz | CDCl3 | 8.26 (d, 1H, J = 8.8 Hz), 7.71-7.68 (m, 2H), 7.66 (s, 1H), 7.51-7.49 (m, 3H), 7.45-7.36 (m, 3H), 7.30-7.27 (m, 3H), 2.59 (s, 3H), 2.26 (s, 3H) | null | [('d', ['8.8Hz'], '1H', 8.26, 8.26), ('m', [], '2H', 7.71, 7.68), ('s', [], '1H', 7.66, 7.66), ('m', [], '3H', 7.51, 7.49), ('m', [], '3H', 7.45, 7.36), ('m', [], '3H', 7.3, 7.27), ('s', [], '3H', 2.59, 2.59), ('s', [], '3H', 2.26, 2.26)] | 19 | 11 | 19 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3ccccc3)c(C)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 17 | 17 | [0.12334559 0.46953128 0.27980241 0.61406253] | [0.31266087 0.46445315 0.89071695 0.61523441] | 13C NMR | 100 MHz | CDCl3 | 160.7, 154.2, 145.1, 143.8, 137.2, 136.6, 135.9, 135.2, 133.3, 130.7, 129.9, 129.4, 128.4, 128.1, 127.9, 125.0, 123.8, 123.3, 116.8, 99.9, 95.0, 22.2, 15.7 | null | [(160.7, None, None), (154.2, None, None), (145.1, None, None), (143.8, None, None), (137.2, None, None), (136.6, None, None), (135.9, None, None), (135.2, None, None), (133.3, None, None), (130.7, None, None), (129.9, None, None), (129.4, None, None), (128.4, None, None), (128.1, None, None), (127.9, None, None), (125... | 28 | 24 | 23 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3ccccc3)c(CC)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 18 | 18 | [0.12587317 0.20625001 0.28056069 0.34921877] | [0.31341914 0.20000001 0.88970598 0.34882813] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, 1H, J = 8.4 Hz), 7.73 (s, 1H), 7.67 (d, 2H, J = 8.4 Hz), 7.49 (d, 3H, J = 8.4 Hz), 7.43-7.38 (m, 3H), 7.32-7.30 (m, 3H), 2.69 (q, 2H, J = 7.6 Hz), 2.59 (s, 3H), 1.12 (t, 3H, J = 7.4 Hz) | null | [('d', ['8.4Hz'], '1H', 8.28, 8.28), ('s', [], '1H', 7.73, 7.73), ('d', ['8.4Hz'], '2H', 7.67, 7.67), ('d', ['8.4Hz'], '3H', 7.49, 7.49), ('m', [], '3H', 7.43, 7.38), ('m', [], '3H', 7.32, 7.3), ('q', ['7.6Hz'], '2H', 2.69, 2.69), ('s', [], '3H', 2.59, 2.59), ('t', ['7.4Hz'], '3H', 1.12, 1.12)] | 21 | 12 | 21 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(-c3ccccc3)c(CC)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 18 | 18 | [0.12587317 0.20625001 0.28056069 0.34921877] | [0.31341914 0.20000001 0.88970598 0.34882813] | 13C NMR | 100 MHz | CDCl3 | 160.7, 154.2, 145.1, 143.7, 136.9, 136.6, 135.9, 135.2, 132.1, 130.7, 129.8, 129.6, 129.4, 128.2, 128.1, 127.9, 125.4, 124.9, 123.8, 116.9, 99.9, 94.9, 22.4, 21.7, 14.8 | null | [(160.7, None, None), (154.2, None, None), (145.1, None, None), (143.7, None, None), (136.9, None, None), (136.6, None, None), (135.9, None, None), (135.2, None, None), (132.1, None, None), (130.7, None, None), (129.8, None, None), (129.6, None, None), (129.4, None, None), (128.2, None, None), (128.1, None, None), (127... | 29 | 25 | 25 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(CC)c(-c3ccccc3)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 18 | 18 | [0.12789523 0.49609379 0.27904413 0.66250002] | [0.30482538 0.4914063 0.89122249 0.66796883] | 1H NMR | 400 MHz | CDCl3 | 8.21 (d, 1H, J = 8.4 Hz), 7.73 (d, 2H, J = 8.4 Hz), 7.54 (d, 4H, J = 8.0 Hz), 7.40 (d, 1H, J = 8.4 Hz), 7.35 (s, 1H), 7.29-7.28 (m, 3H), 6.85 (s, 1H), 3.20 (q, 2H, J = 7.4 Hz), 2.37 (s, 3H), 1.02 (t, 3H, J = 7.2 Hz) | null | [('d', ['8.4Hz'], '1H', 8.21, 8.21), ('d', ['8.4Hz'], '2H', 7.73, 7.73), ('d', ['8.0Hz'], '4H', 7.54, 7.54), ('d', ['8.4Hz'], '1H', 7.4, 7.4), ('s', [], '1H', 7.35, 7.35), ('m', [], '3H', 7.29, 7.28), ('s', [], '1H', 6.85, 6.85), ('q', ['7.4Hz'], '2H', 3.2, 3.2), ('s', [], '3H', 2.37, 2.37), ('t', ['7.2Hz'], '3H', 1.02... | 21 | 12 | 21 |
10.1002_adsc.201900543 | [C-]#[N+]c1c(=O)n2c(CC)c(-c3ccccc3)c3c(ccc(C)c3)c2cc1-c1ccc(Cl)cc1 | 18 | 18 | [0.12789523 0.49609379 0.27904413 0.66250002] | [0.30482538 0.4914063 0.89122249 0.66796883] | 13C NMR | 100 MHz | CDCl3 | 162.2, 154.0, 143.8, 143.4, 140.9, 136.8, 136.5, 135.1, 133.7, 130.5, 130.3, 130.1, 129.9, 129.5, 129.2, 128.5, 126.9, 124.6, 122.9, 117.1, 100.6, 94.9, 25.4, 22.1, 13.9 | null | [(162.2, None, None), (154.0, None, None), (143.8, None, None), (143.4, None, None), (140.9, None, None), (136.8, None, None), (136.5, None, None), (135.1, None, None), (133.7, None, None), (130.5, None, None), (130.3, None, None), (130.1, None, None), (129.9, None, None), (129.5, None, None), (129.2, None, None), (128... | 29 | 25 | 25 |
10.1021_ol200182f | C(OC)(OC)C1CC2(CCCO1)SCCCS2 | 0 | 0 | [0.14659928 0.59609377 0.24062502 0.66171881] | [0.14558825 0.68593752 0.84724267 0.76406252] | 1H NMR | 300 MHz | CDCl3 | 4.33 (s, 1H), 4.24 (dd, J=6.7, 5.1 Hz, 1H), 3.92 (dd, J=12.9, 7.2 Hz, 1H), 3.81 (dd, J=14.7, 7.4 Hz, 1H), 3.54 (s, 3H), 3.44 (s, 3H), 3.01-2.86 (m, 2H), 2.78 (m, 2H), 2.22-2.01 (m, 3H), 1.96-1.78 (m, 4H), 1.72-1.60 (m, 1H) | null | [('s', [], '1H', 4.33, 4.33), ('dd', ['6.7Hz', '5.1Hz'], '1H', 4.24, 4.24), ('dd', ['12.9Hz', '7.2Hz'], '1H', 3.92, 3.92), ('dd', ['14.7Hz', '7.4Hz'], '1H', 3.81, 3.81), ('s', [], '3H', 3.54, 3.54), ('s', [], '3H', 3.44, 3.44), ('m', [], '2H', 3.01, 2.86), ('m', [], '2H', 2.78, 2.78), ('m', [], '3H', 2.22, 2.01), ('m',... | 22 | 9 | 22 |
10.1021_ol200182f | C(OC)(OC)C1CC2(CCCO1)SCCCS2 | 0 | 0 | [0.14659928 0.59609377 0.24062502 0.66171881] | [0.14558825 0.68593752 0.84724267 0.76406252] | 13C NMR | 75 MHz | CDCl3 | 109.1, 86.5, 69.3, 59.0, 56.5, 43.0, 42.5, 31.3, 31.1, 26.6, 25.7 | null | [(109.1, None, None), (86.5, None, None), (69.3, None, None), (59.0, None, None), (56.5, None, None), (43.0, None, None), (42.5, None, None), (31.3, None, None), (31.1, None, None), (26.6, None, None), (25.7, None, None)] | 12 | 10 | 11 |
10.1021_ol200182f | O=C1CCC2(C1)c1occc1CCC21SCCCS1 | 2 | 2 | [0.15645682 0.68984377 0.22874543 0.76953133] | [0.14457721 0.79218755 0.84522063 0.87031255] | 1H NMR | 300 MHz | CDCl3 | 7.37 (s, 1H), 6.29 (s, 1H), 3.03-2.89 (m, 2H), 2.80-2.52 (m, 6H), 2.46-2.00 (m, 7H), 1.95-1.79 (m, 1H) | null | [('s', [], '1H', 7.37, 7.37), ('s', [], '1H', 6.29, 6.29), ('m', [], '2H', 3.03, 2.89), ('m', [], '6H', 2.8, 2.52), ('m', [], '7H', 2.46, 2.0), ('m', [], '1H', 1.95, 1.79)] | 18 | 9 | 18 |
10.1021_ol200182f | O=C1CCC2(C1)c1occc1CCC21SCCCS1 | 2 | 2 | [0.15645682 0.68984377 0.22874543 0.76953133] | [0.14457721 0.79218755 0.84522063 0.87031255] | 13C NMR | 75 MHz | CDCl3 | 217.6, 143.2, 138.9, 124.4, 111.1, 56.4, 44.1, 40.3, 39.2, 37.7, 26.1, 26.0, 25.3, 24.0, 20.6 | null | [(217.6, None, None), (143.2, None, None), (138.9, None, None), (124.4, None, None), (111.1, None, None), (56.4, None, None), (44.1, None, None), (40.3, None, None), (39.2, None, None), (37.7, None, None), (26.1, None, None), (26.0, None, None), (25.3, None, None), (24.0, None, None), (20.6, None, None)] | 15 | 14 | 15 |
10.1039_d3cc02368k | CC(C)(C)c1cc([C@@H](c2ccccc2O)N(OCc2ccccc2)C(=O)CBr)cc(C(C)(C)C)c1O | 1 | 1 | [0.14995474 0.72500001 0.25986633 0.81875001] | [0.27671208 0.71875007 0.85664758 0.81953129] | 1H NMR | 600 MHz | CDCl3 | 7.36-7.32 (m, 4H), 7.28-7.27 (m, 3H), 7.19 (t, J = 7.6 Hz, 1H), 7.11-7.10 (m, 2H), 6.94 (s, 1H), 6.90 (t, J = 7.5 Hz, 1H), 6.84 (d, J = 7.9 Hz, 1H), 5.28 (s, 1H), 4.57 (d, J = 9.6 Hz, 1H), 4.46 (d, J = 9.6 Hz, 1H), 4.07 (s, 2H), 1.42 (s, 18H) | null | [('m', [], '4H', 7.36, 7.32), ('m', [], '3H', 7.28, 7.27), ('t', ['7.6Hz'], '1H', 7.19, 7.19), ('m', [], '2H', 7.11, 7.1), ('s', [], '1H', 6.94, 6.94), ('t', ['7.5Hz'], '1H', 6.9, 6.9), ('d', ['7.9Hz'], '1H', 6.84, 6.84), ('s', [], '1H', 5.28, 5.28), ('d', ['9.6Hz'], '1H', 4.57, 4.57), ('d', ['9.6Hz'], '1H', 4.46, 4.46... | 36 | 14 | 36 |
10.1039_d3cc02368k | CC(C)(C)c1cc([C@@H](c2ccccc2O)N(OCc2ccccc2)C(=O)CBr)cc(C(C)(C)C)c1O | 1 | 1 | [0.14995474 0.72500001 0.25986633 0.81875001] | [0.27671208 0.71875007 0.85664758 0.81953129] | 13C NMR | 151 MHz | CDCl3 | 154.6, 153.6, 136.0, 133.8, 130.1, 129.6, 129.1, 129.1, 129.0, 128.6, 126.6, 125.8, 124.6, 120.2, 116.7, 79.2, 62.0, 41.6, 34.4, 30.3 | null | [(154.6, None, None), (153.6, None, None), (136.0, None, None), (133.8, None, None), (130.1, None, None), (129.6, None, None), (129.1, None, None), (129.1, None, None), (129.0, None, None), (128.6, None, None), (126.6, None, None), (125.8, None, None), (124.6, None, None), (120.2, None, None), (116.7, None, None), (79.... | 30 | 20 | 20 |
10.1039_d3cc02368k | CC(C)(C)c1cc([C@H]2c3ccccc3OCC(=O)N2OCc2ccccc2)cc(C(C)(C)C)c1O | 2 | 2 | [0.15105939 0.14414063 0.26152329 0.23164063] | [0.27726439 0.14550782 0.84836274 0.23261719] | 13C NMR | 125 MHz | CDCl3 | 167.6, 156.6, 153.3, 135.9, 135.2, 131.3, 130.1, 129.9, 129.8, 128.7, 128.4, 123.7, 123.2, 121.0, 77.1, 72.3, 70.7, 34.3, 30.2 | null | [(167.6, None, None), (156.6, None, None), (153.3, None, None), (135.9, None, None), (135.2, None, None), (131.3, None, None), (130.1, None, None), (129.9, None, None), (129.8, None, None), (128.7, None, None), (128.4, None, None), (123.7, None, None), (123.2, None, None), (121.0, None, None), (77.1, None, None), (72.3... | 30 | 20 | 19 |
10.1039_d3cc02368k | CC(C)(C)c1cc([C@H]2c3ccccc3OCC(=O)N2OCc2ccccc2)cc(C(C)(C)C)c1O | 2 | 2 | [0.15105939 0.14414063 0.26152329 0.23164063] | [0.27726439 0.14550782 0.84836274 0.23261719] | 13C NMR | 125 MHz | CDCl3 | 167.4, 159.3, 157.4, 153.5, 152.6 (d, 4JC-F = 2.4 Hz), 136.1, 135.1, 130.7, 130.6 (d, 2JC-F = 7.5 Hz), 130.5, 129.9, 128.9, 128.5, 127.3 (d, 1JC-F = 196.7 Hz), 123.1, 122.3 (d, 2JC-F = 8.4 Hz), 116.4 (d, 3JC-F = 3.1 Hz), 116.2 (d, 3JC-F = 4.1 Hz), 77.1, 72.6, 70.4, 34.3, 30.2 | null | [(167.4, None, None), (159.3, None, None), (157.4, None, None), (153.5, None, None), (152.6, 'd', 2.4), (136.1, None, None), (135.1, None, None), (130.7, None, None), (130.6, 'd', 7.5), (130.5, None, None), (129.9, None, None), (128.9, None, None), (128.5, None, None), (127.3, 'd', 196.7), (123.1, None, None), (122.3, ... | 30 | 20 | 23 |
10.1039_d3cc02368k | CC(C)(C)c1cc([C@H]2c3cccc(C)c3OCC(=O)N2OCc2ccccc2)cc(C(C)(C)C)c1O | 4 | 4 | [0.15078323 0.87890632 0.26566569 0.97734378] | [0.28389222 0.86875006 0.84836274 0.90000006] | 13C NMR | 125 MHz | CDCl3 | 167.6, 154.8, 153.2, 135.9, 135.3, 131.4, 131.2, 130.5, 130.4, 129.8, 128.8, 128.5, 127.6, 123.9, 123.2, 77.0, 72.1, 71.0, 34.4, 30.3, 15.7 | null | [(167.6, None, None), (154.8, None, None), (153.2, None, None), (135.9, None, None), (135.3, None, None), (131.4, None, None), (131.2, None, None), (130.5, None, None), (130.4, None, None), (129.8, None, None), (128.8, None, None), (128.5, None, None), (127.6, None, None), (123.9, None, None), (123.2, None, None), (77.... | 31 | 21 | 21 |
10.1039_d3cc02368k | CC(C)(C)c1cc([C@H]2c3cccc(C)c3OCC(=O)N2OCc2ccccc2)cc(C(C)(C)C)c1O | 4 | 4 | [0.15078323 0.87890632 0.26566569 0.97734378] | [0.28389222 0.86875006 0.84836274 0.90000006] | 13C NMR | 125 MHz | CDCl3 | 167.5, 153.2, 151.5, 145.4, 135.8, 135.2, 131.9, 130.7, 129.7, 128.7, 128.4, 128.3, 127.9, 124.3, 123.0, 121.2, 112.3, 77.9, 72.6, 70.8, 56.0, 34.2, 30.1 | null | [(167.5, None, None), (153.2, None, None), (151.5, None, None), (145.4, None, None), (135.8, None, None), (135.2, None, None), (131.9, None, None), (130.7, None, None), (129.7, None, None), (128.7, None, None), (128.4, None, None), (128.3, None, None), (127.9, None, None), (124.3, None, None), (123.0, None, None), (121... | 31 | 21 | 23 |
10.1039_d3cc02368k | CCOc1cccc2c1OCC(=O)N(OCc1ccccc1)[C@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 5 | 5 | [0.15078323 0.56015627 0.27091271 0.66640626] | [0.12592885 0.55234377 0.84946742 0.80625006] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.36 (m, 2H), 7.34-7.29 (m, 3H), 7.09 (s, 2H), 6.97 (t, J = 7.9 Hz, 1H), 6.89 (dd, J = 8.2, 1.2 Hz, 1H), 6.50 (d, J = 7.6 Hz, 1H), 5.48 (s, 1H), 5.16 (s, 1H), 5.09 (d, J = 10.6 Hz, 1H), 4.95 (d, J = 10.5 Hz, 1H), 4.84 (d, J = 16.1 Hz, 1H), 4.46 (d, J = 16.1 Hz, 1H), 4.09 (q, J = 7.0 Hz, 2H), 1.44 (t, J = 7.0 Hz, 3... | null | [('m', [], '2H', 7.37, 7.36), ('m', [], '3H', 7.34, 7.29), ('s', [], '2H', 7.09, 7.09), ('t', ['7.9Hz'], '1H', 6.97, 6.97), ('dd', ['8.2Hz', '1.2Hz'], '1H', 6.89, 6.89), ('d', ['7.6Hz'], '1H', 6.5, 6.5), ('s', [], '1H', 5.48, 5.48), ('s', [], '1H', 5.16, 5.16), ('d', ['10.6Hz'], '1H', 5.09, 5.09), ('d', ['10.5Hz'], '1H... | 39 | 14 | 39 |
10.1039_d3cc02368k | CCOc1cccc2c1OCC(=O)N(OCc1ccccc1)[C@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 5 | 5 | [0.15078323 0.56015627 0.27091271 0.66640626] | [0.12592885 0.55234377 0.84946742 0.80625006] | 13C NMR | 125 MHz | CDCl3 | 167.7, 153.2, 150.9, 145.9, 135.8, 135.3, 132.3, 130.9, 129.7, 128.7, 128.4, 124.3, 123.0, 121.3, 113.9, 77.1, 72.6, 70.8, 64.6, 34.3, 30.2, 14.8 | null | [(167.7, None, None), (153.2, None, None), (150.9, None, None), (145.9, None, None), (135.8, None, None), (135.3, None, None), (132.3, None, None), (130.9, None, None), (129.7, None, None), (128.7, None, None), (128.4, None, None), (124.3, None, None), (123.0, None, None), (121.3, None, None), (113.9, None, None), (77.... | 32 | 22 | 22 |
10.1039_d3cc02368k | CON1[C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2OCC1=O | 5 | 5 | [0.15078323 0.83750006 0.27395048 0.93125006] | [0.2902439 0.83046876 0.84725811 0.89921878] | 13C NMR | 125 MHz | CDCl3 | 167.2, 156.6, 153.3, 136.0, 131.0, 130.2, 129.9, 129.8, 124.2, 123.1, 121.4, 72.5, 69.2, 62.4, 34.3, 30.2 | null | [(167.2, None, None), (156.6, None, None), (153.3, None, None), (136.0, None, None), (131.0, None, None), (130.2, None, None), (129.9, None, None), (129.8, None, None), (124.2, None, None), (123.1, None, None), (121.4, None, None), (72.5, None, None), (69.2, None, None), (62.4, None, None), (34.3, None, None), (30.2, N... | 24 | 16 | 16 |
10.1039_d3cc02368k | CON1[C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2OCC1=O | 5 | 5 | [0.15078323 0.83750006 0.27395048 0.93125006] | [0.2902439 0.83046876 0.84725811 0.89921878] | 13C NMR | 125 MHz | CDCl3 | 167.4, 156.6, 153.3, 135.9, 131.3, 130.1, 129.2, 123.9, 123.2, 121.3, 72.3, 70.3, 69.9, 34.3, 30.2, 13.7 | null | [(167.4, None, None), (156.6, None, None), (153.3, None, None), (135.9, None, None), (131.3, None, None), (130.1, None, None), (129.2, None, None), (123.9, None, None), (123.2, None, None), (121.3, None, None), (72.3, None, None), (70.3, None, None), (69.9, None, None), (34.3, None, None), (30.2, None, None), (13.7, No... | 24 | 16 | 16 |
10.1039_d3cc02368k | CC(C)(C)c1cc([C@@H]2NC(=O)COc3ccccc32)cc(C(C)(C)C)c1O | 10 | 10 | [0.56999374 0.33046876 0.67603907 0.42656253] | [0.1474693 0.44140629 0.84946742 0.58515629] | 1H NMR | 600 MHz | CDCl3 | 7.34 (td, J = 7.7, 1.4 Hz, 1H), 7.31-7.28 (m, 1H), 7.26-7.23 (m, 1H), 7.17-7.16 (m, 1H), 7.10 (td, J = 7.6, 1.0 Hz, 1H), 6.82-6.80 (m, 1H), 6.60 (d, J = 2.1, 1H), 5.89 (d, J = 2.9 Hz, 1H), 5.36 (s, 1H), 4.81 (d, J = 16.9 Hz, 1H), 4.51 (d, J = 16.9 Hz, 1H), 1.46 (s, 18H) | null | [('td', ['7.7Hz', '1.4Hz'], '1H', 7.34, 7.34), ('m', [], '1H', 7.31, 7.28), ('m', [], '1H', 7.26, 7.23), ('m', [], '1H', 7.17, 7.16), ('td', ['7.6Hz', '1.0Hz'], '1H', 7.1, 7.1), ('m', [], '1H', 6.82, 6.8), ('d', "['2.1Hz']", '1H', 6.6, 6.6), ('d', ['2.9Hz'], '1H', 5.89, 5.89), ('s', [], '1H', 5.36, 5.36), ('d', ['16.9H... | 29 | 10 | 29 |
10.1039_d3cc02368k | CC(C)(C)c1cc([C@@H]2NC(=O)COc3ccccc32)cc(C(C)(C)C)c1O | 10 | 10 | [0.56999374 0.33046876 0.67603907 0.42656253] | [0.1474693 0.44140629 0.84946742 0.58515629] | 13C NMR | 151 MHz | CDCl3 | 171.87, 157.51, 153.86, 136.66, 136.03, 129.88, 129.27, 128.32, 128.15, 127.98, 127.10, 124.85, 124.26, 121.11, 72.77, 57.09, 34.49, 30.26 | null | [(171.87, None, None), (157.51, None, None), (153.86, None, None), (136.66, None, None), (136.03, None, None), (129.88, None, None), (129.27, None, None), (128.32, None, None), (128.15, None, None), (127.98, None, None), (127.1, None, None), (124.85, None, None), (124.26, None, None), (121.11, None, None), (72.77, None... | 23 | 15 | 18 |
10.1002_anie.202016286 | [N-]=[N+]=NCCCOC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1 | 4 | 4 | [0.09680607 0.39453129 0.30760572 0.44609378] | [0.09301471 0.39082032 0.90284928 0.56718753] | 1H NMR | 400 MHz | CDCl3 | 8.05 (d, J = 8.4 Hz, 2H), 7.69 (d, J = 8.0 Hz, 2H), 7.64-7.62 (m, 2H), 7.49-7.45 (m, 2H), 7.42-7.38 (m, 1H), 4.21 (t, J = 6.0 Hz, 2H), 3.40 (t, J = 6.8 Hz, 2H), 3.35 (t, J = 6.4 Hz, 2H), 2.79 (t, J = 6.4 Hz, 2H), 1.95-1.91 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 8.05, 8.05), ('d', ['8.0Hz'], '2H', 7.69, 7.69), ('m', [], '2H', 7.64, 7.62), ('m', [], '2H', 7.49, 7.45), ('m', [], '1H', 7.42, 7.38), ('t', ['6.0Hz'], '2H', 4.21, 4.21), ('t', ['6.8Hz'], '2H', 3.4, 3.4), ('t', ['6.4Hz'], '2H', 3.35, 3.35), ('t', ['6.4Hz'], '2H', 2.79, 2.79), ('m', [], '2H', 1.... | 19 | 10 | 19 |
10.1002_anie.202016286 | [N-]=[N+]=NCCCOC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1 | 4 | 4 | [0.09680607 0.39453129 0.30760572 0.44609378] | [0.09301471 0.39082032 0.90284928 0.56718753] | 13C NMR | 100 MHz | CDCl3 | 197.65, 172.82, 145.94, 139.81, 135.21, 129.00, 128.66, 128.30, 127.29, 61.56, 48.21, 33.40, 28.25, 28.20 | null | [(197.65, None, None), (172.82, None, None), (145.94, None, None), (139.81, None, None), (135.21, None, None), (129.0, None, None), (128.66, None, None), (128.3, None, None), (127.29, None, None), (61.56, None, None), (48.21, None, None), (33.4, None, None), (28.25, None, None), (28.2, None, None)] | 19 | 15 | 14 |
10.1002_anie.202016286 | COc1ccc2c(c1)c(CC(=O)OCCCN=[N+]=[N-])c(C)n2C(=O)c1ccc(Cl)cc1 | 4 | 4 | [0.09800667 0.60000002 0.28359377 0.68906256] | [0.29623164 0.59375004 0.90284928 0.69140633] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 8.8 Hz, 2H), 7.47 (d, J = 8.4 Hz, 2H), 6.95 (d, J = 3.2 Hz, 1H), 6.86 (d, J = 8.8 Hz, 1H), 6.67 (dd, J = 8.8 Hz, J = 2.4 Hz, 1H), 4.19 (t, J = 6.0 Hz, 2H), 3.83 (s, 3H), 3.68 (s, 2H), 3.30 (t, J = 6.8 Hz, 2H), 2.39 (s, 3H), 1.92-1.86 (m, 2H) | null | [('d', ['8.8Hz'], '2H', 7.66, 7.66), ('d', ['8.4Hz'], '2H', 7.47, 7.47), ('d', ['3.2Hz'], '1H', 6.95, 6.95), ('d', ['8.8Hz'], '1H', 6.86, 6.86), ('dd', "['8.8Hz', '2.4Hz']", '1H', 6.67, 6.67), ('t', ['6.0Hz'], '2H', 4.19, 4.19), ('s', [], '3H', 3.83, 3.83), ('s', [], '2H', 3.68, 3.68), ('t', ['6.8Hz'], '2H', 3.3, 3.3),... | 21 | 11 | 21 |
10.1002_anie.202016286 | COc1ccc2c(c1)c(CC(=O)OCCCN=[N+]=[N-])c(C)n2C(=O)c1ccc(Cl)cc1 | 4 | 4 | [0.09800667 0.60000002 0.28359377 0.68906256] | [0.29623164 0.59375004 0.90284928 0.69140633] | 13C NMR | 100 MHz | CDCl3 | 170.70, 168.28, 156.08, 139.29, 135.97, 133.89, 131.19, 130.83, 130.58, 129.15, 115.01, 112.42, 111.62, 101.33, 61.91, 55.72, 48.14, 30.32, 28.12, 13.35 | null | [(170.7, None, None), (168.28, None, None), (156.08, None, None), (139.29, None, None), (135.97, None, None), (133.89, None, None), (131.19, None, None), (130.83, None, None), (130.58, None, None), (129.15, None, None), (115.01, None, None), (112.42, None, None), (111.62, None, None), (101.33, None, None), (61.91, None... | 22 | 20 | 20 |
10.1002_anie.202016286 | C1CCC(OC(OC2CCCCC2)[C@](C#C)(c2ccccc2)O)CC1 | 6 | 6 | [0.0960478 0.49687503 0.19866729 0.54375003] | [0.09402574 0.24335938 0.90284928 0.4679688 ] | 1H NMR | 400 MHz | CDCl3 | 7.69 (d, J = 6.8 Hz, 2H), 7.35-7.28 (m, 3H), 4.60 (s, 1H), 3.43-3.39 (m, 2H), 3.25-3.21 (m, 1H), 2.60 (s, 1H), 1.90-1.80 (m, 2H), 1.74-1.69 (m, 2H), 1.62-1.31 (m, 8H), 1.26-1.01 (m, 8H) | null | [('d', ['6.8Hz'], '2H', 7.69, 7.69), ('m', [], '3H', 7.35, 7.28), ('s', [], '1H', 4.6, 4.6), ('m', [], '2H', 3.43, 3.39), ('m', [], '1H', 3.25, 3.21), ('s', [], '1H', 2.6, 2.6), ('m', [], '2H', 1.9, 1.8), ('m', [], '2H', 1.74, 1.69), ('m', [], '8H', 1.62, 1.31), ('m', [], '8H', 1.26, 1.01)] | 30 | 10 | 30 |
10.1002_anie.202016286 | C1CCC(OC(OC2CCCCC2)[C@](C#C)(c2ccccc2)O)CC1 | 6 | 6 | [0.0960478 0.49687503 0.19866729 0.54375003] | [0.09402574 0.24335938 0.90284928 0.4679688 ] | 13C NMR | 100 MHz | CDCl3 | 139.81, 127.97, 127.68, 126.92, 102.78, 84.52, 76.50, 76.38, 75.22, 73.87, 33.21, 33.02, 32.10, 31.58, 25.52, 24.18, 24.02, 23.98, 23.76 | null | [(139.81, None, None), (127.97, None, None), (127.68, None, None), (126.92, None, None), (102.78, None, None), (84.52, None, None), (76.5, None, None), (76.38, None, None), (75.22, None, None), (73.87, None, None), (33.21, None, None), (33.02, None, None), (32.1, None, None), (31.58, None, None), (25.52, None, None), (... | 22 | 12 | 19 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2ccc(C)cc2)OC2CCCCC2)CC1 | 6 | 6 | [0.10438879 0.7570313 0.23380058 0.8195313 ] | [0.09149817 0.75156256 0.90284928 0.90156255] | 1H NMR | 400 MHz | CDCl3 | 7.56 (d, J = 8.0 Hz, 2H), 7.14 (d, J = 8.0 Hz, 2H), 4.59 (s, 1H), 3.44-3.39 (m, 1H), 3.35 (s, 1H), 3.24-3.20 (m, 1H), 2.59 (s, 1H), 2.34 (s, 3H), 1.90-1.65 (m, 6H), 1.57-1.03 (m, 14H) | null | [('d', ['8.0Hz'], '2H', 7.56, 7.56), ('d', ['8.0Hz'], '2H', 7.14, 7.14), ('s', [], '1H', 4.59, 4.59), ('m', [], '1H', 3.44, 3.39), ('s', [], '1H', 3.35, 3.35), ('m', [], '1H', 3.24, 3.2), ('s', [], '1H', 2.59, 2.59), ('s', [], '3H', 2.34, 2.34), ('m', [], '6H', 1.9, 1.65), ('m', [], '14H', 1.57, 1.03)] | 32 | 10 | 32 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2ccc(OC)cc2)OC2CCCCC2)CC1 | 7 | 7 | [0.09705883 0.19257813 0.2348116 0.25546877] | [0.09453125 0.09160156 0.90335482 0.15996095] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.59 (m, 2H), 6.88-6.86 (m, 2H), 4.57 (s, 1H), 3.81 (s, 3H), 3.46-3.40 (m, 1H), 3.34 (s, 1H), 3.24-3.18 (m, 1H), 2.60 (s, 1H), 1.91-1.67 (m, 6H), 1.54-1.04 (m, 14H) | null | [('m', [], '2H', 7.61, 7.59), ('m', [], '2H', 6.88, 6.86), ('s', [], '1H', 4.57, 4.57), ('s', [], '3H', 3.81, 3.81), ('m', [], '1H', 3.46, 3.4), ('s', [], '1H', 3.34, 3.34), ('m', [], '1H', 3.24, 3.18), ('s', [], '1H', 2.6, 2.6), ('m', [], '6H', 1.91, 1.67), ('m', [], '14H', 1.54, 1.04)] | 32 | 10 | 32 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2ccc(OC)cc2)OC2CCCCC2)CC1 | 7 | 7 | [0.09705883 0.19257813 0.2348116 0.25546877] | [0.09453125 0.09160156 0.90335482 0.15996095] | 13C NMR | 100 MHz | CDCl3 | 159.41, 131.93, 128.17, 113.06, 102.73, 84.54, 76.58, 76.33, 74.85, 73.82, 55.36, 33.23, 33.00, 32.15, 31.67, 25.52, 25.50, 24.24, 24.07, 23.84 | null | [(159.41, None, None), (131.93, None, None), (128.17, None, None), (113.06, None, None), (102.73, None, None), (84.54, None, None), (76.58, None, None), (76.33, None, None), (74.85, None, None), (73.82, None, None), (55.36, None, None), (33.23, None, None), (33.0, None, None), (32.15, None, None), (31.67, None, None), ... | 23 | 13 | 20 |
10.1002_anie.202016286 | C1CCC(OC([C@@](C#C)(O)c2ccc(F)cc2)OC2CCCCC2)CC1 | 7 | 7 | [0.10514707 0.44609378 0.2264706 0.50078128] | [0.09402574 0.44453126 0.90284928 0.69921883] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.40 (m, 2H), 7.32-7.27 (m, 1H), 6.99 (td, J = 8.4 Hz, J = 2.4 Hz, 1H), 4.59 (s, 1H), 3.45-3.40 (m, 2H), 3.33-3.28 (m, 1H), 2.62 (s, 1H), 1.90-1.69 (m, 6H), 1.60-1.08 (m, 14H) | null | [('m', [], '2H', 7.48, 7.4), ('m', [], '1H', 7.32, 7.27), ('td', "['8.4Hz', '2.4Hz']", '1H', 6.99, 6.99), ('s', [], '1H', 4.59, 4.59), ('m', [], '2H', 3.45, 3.4), ('m', [], '1H', 3.33, 3.28), ('s', [], '1H', 2.62, 2.62), ('m', [], '6H', 1.9, 1.69), ('m', [], '14H', 1.6, 1.08)] | 29 | 9 | 29 |
10.1002_anie.202016286 | C1CCC(OC([C@@](C#C)(O)c2ccc(F)cc2)OC2CCCCC2)CC1 | 7 | 7 | [0.10514707 0.44609378 0.2264706 0.50078128] | [0.09402574 0.44453126 0.90284928 0.69921883] | 13C NMR | 100 MHz | CDCl3 | 162.44 (d, J = 244 Hz, 1C), 142.60, 129.10 (d, JC-F = 8 Hz, 1C), 122.65, 114.80 (d, JC-F = 21 Hz, 1C), 114.30 (d, JC-F = 23 Hz, 1C), 102.52, 84.04, 76.58, 74.82, 74.09, 33.20, 33.03, 32.10, 31.59, 25.48, 24.14, 24.01, 23.95, 23.76 | null | [(162.44, 'd', 244.0), (142.6, None, None), (129.1, 'd', 8.0), (122.65, None, None), (114.8, 'd', 21.0), (114.3, 'd', 23.0), (102.52, None, None), (84.04, None, None), (76.58, None, None), (74.82, None, None), (74.09, None, None), (33.2, None, None), (33.03, None, None), (32.1, None, None), (31.59, None, None), (25.48,... | 22 | 12 | 20 |
10.1002_anie.202016286 | C1CCC(OC([C@@](C#C)(O)c2ccc(F)cc2)OC2CCCCC2)CC1 | 7 | 7 | [0.10514707 0.44609378 0.2264706 0.50078128] | [0.09402574 0.44453126 0.90284928 0.69921883] | 19F NMR | 376 MHz | CDCl3 | -113.80 (s, 1F) | null | [(-113.8, 's', None)] | 1 | 1 | 1 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2ccc(Cl)cc2)OC2CCCCC2)CC1 | 7 | 7 | [0.10325138 0.73046883 0.23038834 0.78203128] | [0.09048714 0.7257813 0.90284928 0.90156255] | 1H NMR | 400 MHz | CDCl3 | 7.62 (d, J = 8.4 Hz, 2H), 7.31 (d, J = 8.8 Hz, 2H), 4.58 (s, 1H), 3.46-3.41 (m, 1H), 3.37 (s, 1H), 3.34-3.29 (m, 1H), 2.61 (s, 1H), 1.90-1.81 (m, 2H), 1.73-1.70 (m, 3H), 1.64-1.59 (m, 1H), 1.56-1.55 (m, 2H), 1.50-1.45 (m, 2H), 1.38-1.33 (m, 2H), 1.24-1.08 (m, 8H) | null | [('d', ['8.4Hz'], '2H', 7.62, 7.62), ('d', ['8.8Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 4.58, 4.58), ('m', [], '1H', 3.46, 3.41), ('s', [], '1H', 3.37, 3.37), ('m', [], '1H', 3.34, 3.29), ('s', [], '1H', 2.61, 2.61), ('m', [], '2H', 1.9, 1.81), ('m', [], '3H', 1.73, 1.7), ('m', [], '1H', 1.64, 1.59), ('m', [], '2H', 1... | 29 | 9 | 29 |
10.1002_anie.202016286 | C1CCC(OC(OC2CCCCC2)[C@](C#C)(c2ccc(Br)cc2)O)CC1 | 8 | 8 | [0.10236673 0.19218751 0.23000922 0.24453127] | [0.09352023 0.09160156 0.90335482 0.15957032] | 1H NMR | 400 MHz | CDCl3 | 7.57-7.55 (m, 2H), 7.48-7.45 (m, 2H), 4.58 (s, 1H), 3.46-3.41 (m, 1H), 3.35 (s, 1H), 3.33-3.30 (m, 1H), 2.61 (s, 1H), 1.86-1.81 (m, 2H), 1.73-1.69 (m, 3H), 1.64-1.59 (m, 2H), 1.50-1.09 (m, 13H) | null | [('m', [], '2H', 7.57, 7.55), ('m', [], '2H', 7.48, 7.45), ('s', [], '1H', 4.58, 4.58), ('m', [], '1H', 3.46, 3.41), ('s', [], '1H', 3.35, 3.35), ('m', [], '1H', 3.33, 3.3), ('s', [], '1H', 2.61, 2.61), ('m', [], '2H', 1.86, 1.81), ('m', [], '3H', 1.73, 1.69), ('m', [], '2H', 1.64, 1.59), ('m', [], '13H', 1.5, 1.09)] | 29 | 9 | 29 |
10.1002_anie.202016286 | C1CCC(OC(OC2CCCCC2)[C@](C#C)(c2ccc(Br)cc2)O)CC1 | 8 | 8 | [0.10236673 0.19218751 0.23000922 0.24453127] | [0.09352023 0.09160156 0.90335482 0.15957032] | 13C NMR | 100 MHz | CDCl3 | 139.17, 130.64, 128.88, 121.99, 102.43, 84.20, 76.52, 76.45, 74.79, 74.16, 33.18, 33.04, 32.11, 31.65, 25.50, 24.10, 23.99, 23.91, 23.75 | null | [(139.17, None, None), (130.64, None, None), (128.88, None, None), (121.99, None, None), (102.43, None, None), (84.2, None, None), (76.52, None, None), (76.45, None, None), (74.79, None, None), (74.16, None, None), (33.18, None, None), (33.04, None, None), (32.11, None, None), (31.65, None, None), (25.5, None, None), (... | 22 | 12 | 19 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2ccc(C(F)(F)F)cc2)OC2CCCCC2)CC1 | 8 | 8 | [0.09737478 0.45000003 0.23026196 0.50468753] | [0.09352023 0.44453126 0.90284928 0.69921883] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 8.0 Hz, 2H), 7.60 (d, J = 8.4 Hz, 2H), 4.63 (s, 1H), 3.45-3.34 (m, 3H), 2.64 (s, 1H), 1.88-1.81 (m, 2H), 1.72-1.69 (m, 3H), 1.60-1.57 (m, 2H), 1.47-1.06 (m, 13H) | null | [('d', ['8.0Hz'], '2H', 7.81, 7.81), ('d', ['8.4Hz'], '2H', 7.6, 7.6), ('s', [], '1H', 4.63, 4.63), ('m', [], '3H', 3.45, 3.34), ('s', [], '1H', 2.64, 2.64), ('m', [], '2H', 1.88, 1.81), ('m', [], '3H', 1.72, 1.69), ('m', [], '2H', 1.6, 1.57), ('m', [], '13H', 1.47, 1.06)] | 29 | 9 | 29 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2ccc(C(F)(F)F)cc2)OC2CCCCC2)CC1 | 8 | 8 | [0.09737478 0.45000003 0.23026196 0.50468753] | [0.09352023 0.44453126 0.90284928 0.69921883] | 13C NMR | 100 MHz | CDCl3 | 143.94, 130.14 (q, JC-F = 33 Hz, 1C), 127.49, 124.53 (q, JC-F = 4 Hz, 1C), 124.19 (q, JC-F = 270 Hz, 1C), 102.36, 84.01, 76.65, 76.60, 74.88, 74.32, 33.14, 33.03, 32.03, 31.59, 25.44, 25.43, 24.06, 23.96, 23.84, 23.70 | null | [(143.94, None, None), (130.14, 'q', 33.0), (127.49, None, None), (124.53, 'q', 4.0), (124.19, 'q', 270.0), (102.36, None, None), (84.01, None, None), (76.65, None, None), (76.6, None, None), (74.88, None, None), (74.32, None, None), (33.14, None, None), (33.03, None, None), (32.03, None, None), (31.59, None, None), (2... | 23 | 13 | 21 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2ccc(C(F)(F)F)cc2)OC2CCCCC2)CC1 | 8 | 8 | [0.09737478 0.45000003 0.23026196 0.50468753] | [0.09352023 0.44453126 0.90284928 0.69921883] | 19F NMR | 376 MHz | CDCl3 | -62.52 (s, 1F) | null | [(-62.52, 's', None)] | 3 | 1 | 1 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2cccc(Cl)c2)OC2CCCCC2)CC1 | 8 | 8 | [0.103125 0.72968755 0.23152575 0.77656255] | [0.08998162 0.72656258 0.90487142 0.90156255] | 1H NMR | 400 MHz | CDCl3 | 7.70 (s, 1H), 7.59-7.57 (m, 1H), 7.28-7.27 (m, 2H), 4.57 (s, 1H), 3.45-3.39 (m, 2H), 3.32-3.28 (m, 1H), 2.62 (s, 1H), 1.90-1.81 (m, 2H), 1.72-1.70 (m, 3H), 1.63-1.62 (m, 2H), 1.50-1.09 (m, 13H) | null | [('s', [], '1H', 7.7, 7.7), ('m', [], '1H', 7.59, 7.57), ('m', [], '2H', 7.28, 7.27), ('s', [], '1H', 4.57, 4.57), ('m', [], '2H', 3.45, 3.39), ('m', [], '1H', 3.32, 3.28), ('s', [], '1H', 2.62, 2.62), ('m', [], '2H', 1.9, 1.81), ('m', [], '3H', 1.72, 1.7), ('m', [], '2H', 1.63, 1.62), ('m', [], '13H', 1.5, 1.09)] | 29 | 11 | 29 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2cccc(Cl)c2)OC2CCCCC2)CC1 | 8 | 8 | [0.103125 0.72968755 0.23152575 0.77656255] | [0.08998162 0.72656258 0.90487142 0.90156255] | 13C NMR | 100 MHz | CDCl3 | 141.99, 133.69, 128.90, 128.07, 127.35, 125.21, 102.50, 83.96, 76.62, 74.76, 74.21, 33.18, 33.03, 32.09, 31.57, 25.48, 24.12 | null | [(141.99, None, None), (133.69, None, None), (128.9, None, None), (128.07, None, None), (127.35, None, None), (125.21, None, None), (102.5, None, None), (83.96, None, None), (76.62, None, None), (74.76, None, None), (74.21, None, None), (33.18, None, None), (33.03, None, None), (32.09, None, None), (31.57, None, None),... | 22 | 14 | 17 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2cccc(OC)c2)OC2CCCCC2)CC1 | 9 | 9 | [0.10407285 0.16640627 0.24921876 0.21328127] | [0.09453125 0.09150391 0.90183832 0.13330079] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.27 (m, 2H), 7.25-7.23 (m, 1H), 6.86-6.83 (m, 1H), 4.60 (s, 1H), 3.82 (s, 3H), 3.42-3.38 (m, 2H), 3.29-3.23 (m, 1H), 2.60 (s, 1H), 1.87-1.59 (m, 7H), 1.49-1.06 (m, 13H) | null | [('m', [], '2H', 7.29, 7.27), ('m', [], '1H', 7.25, 7.23), ('m', [], '1H', 6.86, 6.83), ('s', [], '1H', 4.6, 4.6), ('s', [], '3H', 3.82, 3.82), ('m', [], '2H', 3.42, 3.38), ('m', [], '1H', 3.29, 3.23), ('s', [], '1H', 2.6, 2.6), ('m', [], '7H', 1.87, 1.59), ('m', [], '13H', 1.49, 1.06)] | 32 | 12 | 32 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2cccc(OC)c2)OC2CCCCC2)CC1 | 9 | 9 | [0.10407285 0.16640627 0.24921876 0.21328127] | [0.09453125 0.09150391 0.90183832 0.13330079] | 13C NMR | 100 MHz | CDCl3 | 159.17, 141.34, 128.71, 119.39, 113.72, 112.56, 102.62, 84.39, 76.50, 76.44, 75.13, 73.85, 55.36, 33.20, 33.01, 32.10, 31.61, 25.50, 24.21, 24.04, 24.01, 23.79 | null | [(159.17, None, None), (141.34, None, None), (128.71, None, None), (119.39, None, None), (113.72, None, None), (112.56, None, None), (102.62, None, None), (84.39, None, None), (76.5, None, None), (76.44, None, None), (75.13, None, None), (73.85, None, None), (55.36, None, None), (33.2, None, None), (33.01, None, None),... | 23 | 15 | 22 |
10.1002_anie.202016286 | C1CCC(OC([C@@](c2ccccc2C)(C#C)O)OC2CCCCC2)CC1 | 9 | 9 | [0.10565258 0.42109376 0.20700829 0.4679688 ] | [0.09149817 0.41718751 0.90537686 0.64609377] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.83 (m, 1H), 7.20-7.17 (m, 2H), 7.13-7.11 (m, 1H), 4.92 (s, 1H), 3.49 (s, 1H), 3.37-3.33 (m, 2H), 2.64 (s, 1H), 2.61 (s, 3H), 1.85-1.56 (m, 8H), 1.46-1.06 (m, 12H) | null | [('m', [], '1H', 7.85, 7.83), ('m', [], '2H', 7.2, 7.17), ('m', [], '1H', 7.13, 7.11), ('s', [], '1H', 4.92, 4.92), ('s', [], '1H', 3.49, 3.49), ('m', [], '2H', 3.37, 3.33), ('s', [], '1H', 2.64, 2.64), ('s', [], '3H', 2.61, 2.61), ('m', [], '8H', 1.85, 1.56), ('m', [], '12H', 1.46, 1.06)] | 32 | 12 | 32 |
10.1002_anie.202016286 | C1CCC(OC([C@@](c2ccccc2C)(C#C)O)OC2CCCCC2)CC1 | 9 | 9 | [0.10565258 0.42109376 0.20700829 0.4679688 ] | [0.09149817 0.41718751 0.90537686 0.64609377] | 13C NMR | 100 MHz | CDCl3 | 136.88, 135.75, 131.81, 128.46, 127.93, 125.46, 100.15, 84.66, 76.56, 76.21, 75.93, 74.50, 33.18, 33.08, 31.92, 31.66, 25.53, 25.49, 24.13, 24.08, 23.90, 23.82, 22.04 | null | [(136.88, None, None), (135.75, None, None), (131.81, None, None), (128.46, None, None), (127.93, None, None), (125.46, None, None), (100.15, None, None), (84.66, None, None), (76.56, None, None), (76.21, None, None), (75.93, None, None), (74.5, None, None), (33.18, None, None), (33.08, None, None), (31.92, None, None)... | 23 | 15 | 23 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2ccc3ccccc3c2)OC2CCCCC2)CC1 | 9 | 9 | [0.10287225 0.6789063 0.23354781 0.7414063 ] | [0.09352023 0.67421877 0.90234385 0.90234383] | 1H NMR | 400 MHz | CDCl3 | 8.19 (s, 1H), 7.83-7.80 (m, 4H), 7.49-7.46 (m, 2H), 4.71 (s, 1H), 3.51 (s, 1H), 3.47-3.40 (m, 1H), 3.28-3.22 (m, 1H), 2.67 (s, 1H), 1.88-1.59 (m, 5H), 1.52-0.95 (m, 15H) | null | [('s', [], '1H', 8.19, 8.19), ('m', [], '4H', 7.83, 7.8), ('m', [], '2H', 7.49, 7.46), ('s', [], '1H', 4.71, 4.71), ('s', [], '1H', 3.51, 3.51), ('m', [], '1H', 3.47, 3.4), ('m', [], '1H', 3.28, 3.22), ('s', [], '1H', 2.67, 2.67), ('m', [], '5H', 1.88, 1.59), ('m', [], '15H', 1.52, 0.95)] | 32 | 14 | 32 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2ccc3ccccc3c2)OC2CCCCC2)CC1 | 9 | 9 | [0.10287225 0.6789063 0.23354781 0.7414063 ] | [0.09352023 0.67421877 0.90234385 0.90234383] | 13C NMR | 100 MHz | CDCl3 | 137.25, 133.09, 132.85, 128.38, 127.51, 127.25, 126.04, 125.93, 124.91, 102.71, 84.56, 76.57, 76.53, 75.30, 74.06, 33.22, 33.04, 32.18, 31.65, 25.47, 24.18, 24.00, 23.95, 23.70 | null | [(137.25, None, None), (133.09, None, None), (132.85, None, None), (128.38, None, None), (127.51, None, None), (127.25, None, None), (126.04, None, None), (125.93, None, None), (124.91, None, None), (102.71, None, None), (84.56, None, None), (76.57, None, None), (76.53, None, None), (75.3, None, None), (74.06, None, No... | 26 | 18 | 24 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2ccc3c(c2)CCCC3)OC2CCCCC2)CC1 | 10 | 10 | [0.09611099 0.09692384 0.2264706 0.14375001] | [0.09250919 0.09165039 0.90335482 0.3199219 ] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.36 (m, 2H), 7.03-7.00 (m, 1H), 4.57 (s, 1H), 3.41-3.33 (m, 2H), 3.23-3.17 (m, 1H), 2.76-2.75 (m, 4H), 2.58 (s, 1H), 1.91-1.65 (m, 9H), 1.56-1.05 (m, 15H) | null | [('m', [], '2H', 7.38, 7.36), ('m', [], '1H', 7.03, 7.0), ('s', [], '1H', 4.57, 4.57), ('m', [], '2H', 3.41, 3.33), ('m', [], '1H', 3.23, 3.17), ('m', [], '4H', 2.76, 2.75), ('s', [], '1H', 2.58, 2.58), ('m', [], '9H', 1.91, 1.65), ('m', [], '15H', 1.56, 1.05)] | 36 | 14 | 36 |
10.1002_anie.202016286 | C1CCC(OC([C@](C#C)(O)c2ccc3c(c2)CCCC3)OC2CCCCC2)CC1 | 10 | 10 | [0.09611099 0.09692384 0.2264706 0.14375001] | [0.09250919 0.09165039 0.90335482 0.3199219 ] | 13C NMR | 100 MHz | CDCl3 | 136.84, 136.71, 136.32, 128.41, 127.53, 123.87, 102.79, 84.81, 76.27, 75.01, 73.56, 33.17, 33.00, 32.11, 31.64, 29.58, 29.13, 25.57, 24.19, 24.00, 23.77, 23.32 | null | [(136.84, None, None), (136.71, None, None), (136.32, None, None), (128.41, None, None), (127.53, None, None), (123.87, None, None), (102.79, None, None), (84.81, None, None), (76.27, None, None), (75.01, None, None), (73.56, None, None), (33.17, None, None), (33.0, None, None), (32.11, None, None), (31.64, None, None)... | 26 | 18 | 22 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@](C(OC3CCCCC3)OC3CCCCC3)(c3ccccc3)O)c2)cc1 | 11 | 11 | [0.10059743 0.46171878 0.2224265 0.51640628] | [0.09352023 0.20156252 0.90234385 0.42578129] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 7.6 Hz, 2H), 7.54 (s, 1H), 7.32-7.19 (m, 8H), 5.53, 5.39 (AB, J = 15.2 Hz, 2H), 5.31 (s, 1H), 3.76 (s, 1H), 3.47-3.46 (m, 1H), 3.19-3.18 (m, 1H), 1.78-1.76 (m, 2H), 1.59-1.57 (m, 2H), 1.38-0.86 (m, 16H) | null | [('d', ['7.6Hz'], '2H', 7.73, 7.73), ('s', [], '1H', 7.54, 7.54), ('m', [], '8H', 7.32, 7.19), ('AB', ['15.2Hz'], '2H', 5.39, 5.39), ('s', [], '1H', 5.31, 5.31), ('s', [], '1H', 3.76, 3.76), ('m', [], '1H', 3.47, 3.46), ('m', [], '1H', 3.19, 3.18), ('m', [], '2H', 1.78, 1.76), ('m', [], '2H', 1.59, 1.57), ('m', [], '16... | 37 | 14 | 37 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@](C(OC3CCCCC3)OC3CCCCC3)(c3ccccc3)O)c2)cc1 | 11 | 11 | [0.10059743 0.46171878 0.2224265 0.51640628] | [0.09352023 0.20156252 0.90234385 0.42578129] | 13C NMR | 100 MHz | CDCl3 | 152.65, 141.93, 134.82, 129.00, 128.60, 128.02, 127.60, 127.11, 126.63, 122.18, 102.37, 77.35, 76.60, 75.67, 54.04, 33.24, 33.03, 31.72, 31.54, 25.54, 25.49, 24.05, 23.89, 23.80, 23.58 | null | [(152.65, None, None), (141.93, None, None), (134.82, None, None), (129.0, None, None), (128.6, None, None), (128.02, None, None), (127.6, None, None), (127.11, None, None), (126.63, None, None), (122.18, None, None), (102.37, None, None), (77.35, None, None), (76.6, None, None), (75.67, None, None), (54.04, None, None... | 29 | 17 | 25 |
10.1002_anie.202016286 | C1CCC(OC([C@](c2ccc(OC)cc2)(O)c2cn(Cc3ccccc3)nn2)OC2CCCCC2)CC1 | 12 | 12 | [0.09882813 0.22148439 0.25781252 0.28007814] | [0.09503677 0.09140625 0.90386035 0.18808594] | 13C NMR | 100 MHz | CDCl3 | 152.80, 139.00, 136.63, 134.83, 129.00, 128.59, 128.28, 128.03, 126.52, 122.08, 102.34, 77.21, 76.54, 75.66, 54.03, 33.25, 33.03, 31.80, 31.58, 25.56, 25.51, 24.10, 23.92, 23.85, 23.62, 21.02 | null | [(152.8, None, None), (139.0, None, None), (136.63, None, None), (134.83, None, None), (129.0, None, None), (128.59, None, None), (128.28, None, None), (128.03, None, None), (126.52, None, None), (122.08, None, None), (102.34, None, None), (77.21, None, None), (76.54, None, None), (75.66, None, None), (54.03, None, Non... | 30 | 18 | 26 |
10.1002_anie.202016286 | C1CCC(OC([C@](c2ccc(OC)cc2)(O)c2cn(Cc3ccccc3)nn2)OC2CCCCC2)CC1 | 12 | 12 | [0.09882813 0.22148439 0.25781252 0.28007814] | [0.09503677 0.09140625 0.90386035 0.18808594] | 1H NMR | 400 MHz | CDCl3 | 7.62 (d, J = 9.2 Hz, 2H), 7.52 (s, 1H), 7.33-7.31 (m, 3H), 7.23-7.21 (m, 2H), 6.82-6.80 (m, 2H), 5.50, 5.39 (AB, J = 14.8 Hz, 2H), 5.24 (s, 1H), 3.75 (s, 3H), 3.72 (s, 1H), 3.48-3.45 (m, 1H), 3.24-3.18 (m, 1H), 1.78-1.77 (m, 2H), 1.59-1.57 (m, 2H), 1.39-1.28 (m, 6H), 1.25-0.88 (m, 10H) | null | [('d', ['9.2Hz'], '2H', 7.62, 7.62), ('s', [], '1H', 7.52, 7.52), ('m', [], '3H', 7.33, 7.31), ('m', [], '2H', 7.23, 7.21), ('m', [], '2H', 6.82, 6.8), ('AB', ['14.8Hz'], '2H', 5.39, 5.39), ('s', [], '1H', 5.24, 5.24), ('s', [], '3H', 3.75, 3.75), ('s', [], '1H', 3.72, 3.72), ('m', [], '1H', 3.48, 3.45), ('m', [], '1H'... | 39 | 14 | 39 |
10.1002_anie.202016286 | C1CCC(OC([C@](c2ccc(OC)cc2)(O)c2cn(Cc3ccccc3)nn2)OC2CCCCC2)CC1 | 12 | 12 | [0.09882813 0.22148439 0.25781252 0.28007814] | [0.09503677 0.09140625 0.90386035 0.18808594] | 13C NMR | 100 MHz | CDCl3 | 158.75, 152.80, 134.86, 134.25, 128.99, 128.57, 128.00, 127.92, 122.12, 112.97, 102.41, 77.02, 76.56, 75.65, 55.27, 54.02, 33.24, 33.03, 31.85, 31.57, 25.55, 25.51, 24.08, 23.89, 23.85, 23.59 | null | [(158.75, None, None), (152.8, None, None), (134.86, None, None), (134.25, None, None), (128.99, None, None), (128.57, None, None), (128.0, None, None), (127.92, None, None), (122.12, None, None), (112.97, None, None), (102.41, None, None), (77.02, None, None), (76.56, None, None), (75.65, None, None), (55.27, None, No... | 30 | 18 | 26 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@](C(OC3CCCCC3)OC3CCCCC3)(O)c3ccc(Br)cc3)nn2)cc1 | 12 | 12 | [0.09655332 0.52812503 0.24441638 0.58750002] | [0.09352023 0.52421878 0.90183832 0.77890631] | 1H NMR | 400 MHz | CDCl3 | 7.63-7.60 (m, 2H), 7.52 (s, 1H), 7.42-7.40 (m, 2H), 7.37-7.33 (m, 3H), 7.24-7.22 (m, 2H), 5.53, 5.40 (AB, J = 14.8 Hz, 2H), 5.25 (s, 1H), 3.76 (s, 1H), 3.49-3.42 (m, 1H), 3.28-3.22 (m, 1H), 1.79-1.76 (m, 2H), 1.60-1.58 (m, 2H), 1.40-0.88 (m, 16H) | null | [('m', [], '2H', 7.63, 7.6), ('s', [], '1H', 7.52, 7.52), ('m', [], '2H', 7.42, 7.4), ('m', [], '3H', 7.37, 7.33), ('m', [], '2H', 7.24, 7.22), ('AB', ['14.8Hz'], '2H', 5.4, 5.4), ('s', [], '1H', 5.25, 5.25), ('s', [], '1H', 3.76, 3.76), ('m', [], '1H', 3.49, 3.42), ('m', [], '1H', 3.28, 3.22), ('m', [], '2H', 1.79, 1.... | 36 | 13 | 36 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@](C(OC3CCCCC3)OC3CCCCC3)(O)c3ccc(Br)cc3)nn2)cc1 | 12 | 12 | [0.09655332 0.52812503 0.24441638 0.58750002] | [0.09352023 0.52421878 0.90183832 0.77890631] | 13C NMR | 100 MHz | CDCl3 | 152.20, 141.15, 134.70, 130.62, 129.05, 128.68, 128.62, 128.02, 122.22, 121.23, 102.13, 76.53, 75.99, 54.12, 33.22, 33.05, 31.71, 31.64, 25.49, 25.45, 24.02, 23.90, 23.74, 23.61 | null | [(152.2, None, None), (141.15, None, None), (134.7, None, None), (130.62, None, None), (129.05, None, None), (128.68, None, None), (128.62, None, None), (128.02, None, None), (122.22, None, None), (121.23, None, None), (102.13, None, None), (76.53, None, None), (75.99, None, None), (54.12, None, None), (33.22, None, No... | 29 | 17 | 24 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@](C(OC3CCCCC3)OC3CCCCC3)(O)c3ccc4ccccc4c3)nn2)cc1 | 14 | 14 | [0.0960478 0.09624024 0.24972427 0.15058595] | [0.09377298 0.09140625 0.90790443 0.37265627] | 1H NMR | 400 MHz | CDCl3 | 8.20 (s, 1H), 7.92 (d, J = 8.4 Hz, 1H), 7.83-7.76 (m, 3H), 7.58 (s, 1H), 7.43-7.41 (m, 2H), 7.33-7.32 (m, 3H), 7.24-7.22 (m, 2H), 5.52, 5.39 (AB, J = 14.8 Hz, 2H), 5.45 (s, 1H), 3.92 (s, 1H), 3.54-3.50 (m, 1H), 3.25-3.24 (m, 1H), 1.89-1.80 (m, 2H), 1.60-1.59 (m, 2H), 1.41-1.39 (m, 3H), 1.35-1.21 (m, 6H), 1.11-0.97 (m, ... | null | [('s', [], '1H', 8.2, 8.2), ('d', ['8.4Hz'], '1H', 7.92, 7.92), ('m', [], '3H', 7.83, 7.76), ('s', [], '1H', 7.58, 7.58), ('m', [], '2H', 7.43, 7.41), ('m', [], '3H', 7.33, 7.32), ('m', [], '2H', 7.24, 7.22), ('AB', ['14.8Hz'], '2H', 5.39, 5.39), ('s', [], '1H', 5.45, 5.45), ('s', [], '1H', 3.92, 3.92), ('m', [], '1H',... | 39 | 18 | 39 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@](C(OC3CCCCC3)OC3CCCCC3)(O)c3ccc4ccccc4c3)nn2)cc1 | 14 | 14 | [0.0960478 0.09624024 0.24972427 0.15058595] | [0.09377298 0.09140625 0.90790443 0.37265627] | 13C NMR | 100 MHz | CDCl3 | 152.63, 139.56, 134.81, 132.98, 132.64, 129.02, 128.62, 128.38, 128.02, 127.40, 125.71, 125.40, 125.14, 122.30, 102.36, 77.51, 76.56, 75.90, 54.07, 33.29, 33.04, 31.76, 31.68, 25.55, 25.42, 24.05, 23.95, 23.71, 23.65 | null | [(152.63, None, None), (139.56, None, None), (134.81, None, None), (132.98, None, None), (132.64, None, None), (129.02, None, None), (128.62, None, None), (128.38, None, None), (128.02, None, None), (127.4, None, None), (125.71, None, None), (125.4, None, None), (125.14, None, None), (122.3, None, None), (102.36, None,... | 33 | 23 | 29 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@](C(OC3CCCCC3)OC3CCCCC3)(c3cc4c(cc3)CCCC4)O)c2)cc1 | 14 | 14 | [0.0960478 0.40390627 0.24972427 0.45859377] | [0.09352023 0.40078127 0.907399 0.68046878] | 1H NMR | 400 MHz | CDCl3 | 7.53 (s, 1H), 7.42-7.40 (m, 2H), 7.36-7.32 (m, 3H), 7.24-7.22 (m, 2H), 6.97 (d, J = 8.8 Hz, 1H), 5.52, 5.40 (AB, J = 15.2 Hz, 2H), 5.29 (s, 1H), 3.71 (s, 1H), 3.49-3.46 (m, 1H), 3.18-3.13 (m, 1H), 2.72-2.70 (m, 4H), 1.79-1.74 (m, 6H), 1.62-1.59 (m, 2H), 1.40-0.91 (m, 16H) | null | [('s', [], '1H', 7.53, 7.53), ('m', [], '2H', 7.42, 7.4), ('m', [], '3H', 7.36, 7.32), ('m', [], '2H', 7.24, 7.22), ('d', ['8.8Hz'], '1H', 6.97, 6.97), ('AB', ['15.2Hz'], '2H', 5.4, 5.4), ('s', [], '1H', 5.29, 5.29), ('s', [], '1H', 3.71, 3.71), ('m', [], '1H', 3.49, 3.46), ('m', [], '1H', 3.18, 3.13), ('m', [], '4H', ... | 43 | 18 | 43 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@](C(OC3CCCCC3)OC3CCCCC3)(c3cc4c(cc3)CCCC4)O)c2)cc1 | 14 | 14 | [0.0960478 0.40390627 0.24972427 0.45859377] | [0.09352023 0.40078127 0.907399 0.68046878] | 13C NMR | 100 MHz | CDCl3 | 152.90, 138.84, 136.20, 135.93, 134.84, 128.99, 128.58, 128.31, 128.05, 127.18, 123.76, 122.02, 102.25, 76.54, 75.52, 54.03, 33.24, 32.98, 31.82, 31.54, 29.60, 29.06, 25.58, 25.55, 24.11, 23.90, 23.60, 23.37, 23.35 | null | [(152.9, None, None), (138.84, None, None), (136.2, None, None), (135.93, None, None), (134.84, None, None), (128.99, None, None), (128.58, None, None), (128.31, None, None), (128.05, None, None), (127.18, None, None), (123.76, None, None), (122.02, None, None), (102.25, None, None), (76.54, None, None), (75.52, None, ... | 33 | 23 | 29 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@](C(OC3CCCCC3)OC3CCCCC3)(c3cc4c(cc3)OCO4)O)c2)cc1 | 14 | 14 | [0.10034468 0.71171878 0.24997704 0.76640628] | [0.09250919 0.70781253 0.90335482 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 7.57 (s, 1H), 7.35-7.31 (m, 3H), 7.27-7.23 (m, 3H), 7.19-7.17 (m, 1H), 6.73 (d, J = 8.0 Hz, 1H), 5.90 (s, 2H), 5.53, 5.42 (AB, J = 14.8 Hz, 2H), 5.22 (s, 1H), 3.73 (s, 1H), 3.47-3.45 (m, 1H), 3.27-3.25 (m, 1H), 1.78-1.77 (m, 2H), 1.61-1.59 (m, 2H), 1.43-1.40 (m, 5H), 1.28-0.94 (m, 11H) | null | [('s', [], '1H', 7.57, 7.57), ('m', [], '3H', 7.35, 7.31), ('m', [], '3H', 7.27, 7.23), ('m', [], '1H', 7.19, 7.17), ('d', ['8.0Hz'], '1H', 6.73, 6.73), ('s', [], '2H', 5.9, 5.9), ('AB', ['14.8Hz'], '2H', 5.42, 5.42), ('s', [], '1H', 5.22, 5.22), ('s', [], '1H', 3.73, 3.73), ('m', [], '1H', 3.47, 3.45), ('m', [], '1H',... | 37 | 15 | 37 |
10.1002_anie.202016286 | CCOC(OCC)[C@@](O)(c1cn(Cc2ccccc2)nn1)C(C)C | 15 | 15 | [0.0978171 0.19306641 0.20397519 0.25468751] | [0.09503677 0.09145508 0.90284928 0.15976564] | 1H NMR | 400 MHz | CDCl3 | 7.41 (s, 1H), 7.37-7.33 (m, 3H), 7.22-7.19 (m, 2H), 5.58, 5.44 (AB, J = 17.2 Hz, 2H), 4.90 (s, 1H), 3.85-3.79 (m, 1H), 3.75-3.64 (m, 2H), 3.43-3.35 (m, 1H), 3.30 (br, 1H), 2.24-2.17 (m, 1H), 1.21 (t, J = 6.8 Hz, 3H), 1.00 (t, J = 7.2 Hz, 3H), 0.85 (d, J = 4.4 Hz, 3H), 0.84 (d, J = 4.4 Hz, 3H) | null | [('s', [], '1H', 7.41, 7.41), ('m', [], '3H', 7.37, 7.33), ('m', [], '2H', 7.22, 7.19), ('AB', ['17.2Hz'], '2H', 5.44, 5.44), ('s', [], '1H', 4.9, 4.9), ('m', [], '1H', 3.85, 3.79), ('m', [], '2H', 3.75, 3.64), ('m', [], '1H', 3.43, 3.35), ('br', [], '1H', 3.3, 3.3), ('m', [], '1H', 2.24, 2.17), ('t', ['6.8Hz'], '3H', ... | 27 | 11 | 27 |
10.1002_anie.202016286 | CCOC(OCC)[C@@](O)(c1cn(Cc2ccccc2)nn1)C(C)C | 15 | 15 | [0.0978171 0.19306641 0.20397519 0.25468751] | [0.09503677 0.09145508 0.90284928 0.15976564] | 13C NMR | 100 MHz | CDCl3 | 150.23, 135.05, 129.02, 128.54, 127.71, 122.18, 104.90, 78.20, 65.86, 65.51, 54.02, 34.09, 17.10, 16.54, 15.40, 15.26 | null | [(150.23, None, None), (135.05, None, None), (129.02, None, None), (128.54, None, None), (127.71, None, None), (122.18, None, None), (104.9, None, None), (78.2, None, None), (65.86, None, None), (65.51, None, None), (54.02, None, None), (34.09, None, None), (17.1, None, None), (16.54, None, None), (15.4, None, None), (... | 18 | 13 | 16 |
10.1002_anie.202016286 | C1CCC(OC([C@@](c2cn(Cc3ccc(C)cc3)nn2)(O)c2ccccc2)OC2CCCCC2)CC1 | 15 | 15 | [0.10236673 0.47890627 0.25579046 0.55234377] | [0.09352023 0.46914064 0.90284928 0.74960944] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 7.6 Hz, 2H), 7.51 (s, 1H), 7.30-7.28 (m, 2H), 7.22-7.18 (m, 1H), 7.13 (s, 3H), 5.47, 5.34 (AB, J = 14.8 Hz, 2H), 5.31 (s, 1H), 3.76 (s, 1H), 3.49-3.46 (m, 1H), 3.22-3.16 (m, 1H), 2.32 (s, 3H), 1.78-1.77 (m, 2H), 1.59-1.58 (m, 2H), 1.39-0.88 (m, 16H) | null | [('d', ['7.6Hz'], '2H', 7.73, 7.73), ('s', [], '1H', 7.51, 7.51), ('m', [], '2H', 7.3, 7.28), ('m', [], '1H', 7.22, 7.18), ('s', [], '3H', 7.13, 7.13), ('AB', ['14.8Hz'], '2H', 5.34, 5.34), ('s', [], '1H', 5.31, 5.31), ('s', [], '1H', 3.76, 3.76), ('m', [], '1H', 3.49, 3.46), ('m', [], '1H', 3.22, 3.16), ('s', [], '3H'... | 39 | 14 | 38 |
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