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.202101031 | CC(C)(C)N1c2c(cccn2)C(Cc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cccc2)C1=O | 35 | 35 | [0.1502309 0.42343752 0.29687175 0.48906253] | [0.1474693 0.50156252 0.84615348 0.54375003] | 1H NMR | 400 MHz | CDCl3 | 8.28 (dd, J = 7.6 Hz, 1.2 Hz, 1H), 8.12-8.13 (m, 1H), 7.62 (td, J = 7.6 Hz, 1.2 Hz, 1H), 7.42-7.49 (m, 2H), 7.01 (d, J = 7.2 Hz, 1H), 6.78 (dd, J = 7.2 Hz, 5.2 Hz, 1H), 3.82 (dd, J = 13.2 Hz, 6.8 Hz, 1H), 3.69 (t, J = 6.8 Hz, 1H), 3.38 (dd, J = 13.2 Hz, 7.6 Hz, 1H), 1.76 (s, 9H) | null | [('dd', ['7.6Hz', '1.2Hz'], '1H', 8.28, 8.28), ('m', [], '1H', 8.13, 8.12), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.49, 7.42), ('d', ['7.2Hz'], '1H', 7.01, 7.01), ('dd', ['7.2Hz', '5.2Hz'], '1H', 6.78, 6.78), ('dd', ['13.2Hz', '6.8Hz'], '1H', 3.82, 3.82), ('t', ['6.8Hz'], '1H', 3.69, 3.69), ('dd... | 19 | 10 | 19 |
10.1002_adsc.202101031 | CC(C)(C)N1c2c(cccn2)C(Cc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cccc2)C1=O | 35 | 35 | [0.1502309 0.42343752 0.29687175 0.48906253] | [0.1474693 0.50156252 0.84615348 0.54375003] | 13C NMR | 100 MHz | CDCl3 | 177.1, 162.5, 159.0, 145.8, 142.2, 133.8, 133.0, 132.2, 131.2, 127.4, 125.9, 122.9, 116.9, 58.4, 45.8, 35.1, 28.7 | null | [(177.1, None, None), (162.5, None, None), (159.0, None, None), (145.8, None, None), (142.2, None, None), (133.8, None, None), (133.0, None, None), (132.2, None, None), (131.2, None, None), (127.4, None, None), (125.9, None, None), (122.9, None, None), (116.9, None, None), (58.4, None, None), (45.8, None, None), (35.1,... | 25 | 21 | 17 |
10.1002_adsc.202101031 | CC(C)(C)N1c2c(cccn2)C(Cc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cccc2)C1=O | 35 | 35 | [0.1502309 0.42343752 0.29687175 0.48906253] | [0.1474693 0.50156252 0.84615348 0.54375003] | 19F NMR | 376 MHz | CDCl3 | -152.3 (d, J = 17.9 Hz, 2F),-157.9 (t, J = 21.7 Hz, 1F),-162.2 (t, J = 19.8 Hz, 2F) | null | [(-152.3, 'd', 17.9), (-157.9, 't', 21.7), (-162.2, 't', 19.8)] | 5 | 3 | 3 |
10.1002_adsc.202101031 | C[Si](C)(C)CCOCN1c2c(cccn2)C(Cc2c(C(Oc3c(F)c(F)c(F)c(F)c3F)=O)cccc2)C1=O | 35 | 36 | [0.14940243 0.83125004 0.3018426 0.89687501] | [0.14857395 0.1491211 0.84781045 0.44218753] | 1H NMR | 400 MHz | CDCl3 | 8.34 (dd, J = 8.0 Hz, 1.2 Hz, 1H), 8.21 (d, J = 4.8 Hz, 1H), 7.67 (td, J = 7.6 Hz, 1.2 Hz, 1H), 7.52 (td, J = 7.6 Hz, 1.2 Hz, 1H), 7.43 (d, J = 7.6 Hz, 1H), 7.07 (d, J = 7.2 Hz, 1H), 6.90 (dd, J = 7.6 Hz, 5.2 Hz, 1H), 5.25-5.31 (m, 2H), 3.92 (t, J = 7.6 Hz, 1H), 3.79 (dd, J = 13.2 Hz, 7.2 Hz, 1H), 3.66-3.70 (m, 2H), 3.... | null | [('dd', ['8.0Hz', '1.2Hz'], '1H', 8.34, 8.34), ('d', ['4.8Hz'], '1H', 8.21, 8.21), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.67, 7.67), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.52, 7.52), ('d', ['7.6Hz'], '1H', 7.43, 7.43), ('d', ['7.2Hz'], '1H', 7.07, 7.07), ('dd', ['7.6Hz', '5.2Hz'], '1H', 6.9, 6.9), ('m', [], '2H', 5.31, 5.25), ... | 25 | 13 | 25 |
10.1002_adsc.202101031 | C[Si](C)(C)CCOCN1c2c(cccn2)C(Cc2c(C(Oc3c(F)c(F)c(F)c(F)c3F)=O)cccc2)C1=O | 35 | 36 | [0.14940243 0.83125004 0.3018426 0.89687501] | [0.14857395 0.1491211 0.84781045 0.44218753] | 13C NMR | 100 MHz | CDCl3 | 176.7, 162.5, 156.2, 147.0, 141.8, 134.1, 133.1, 132.4, 132.3, 127.7, 125.8, 122.2, 118.3, 67.9, 66.9, 45.3, 35.2, 17.9,-1.4 | null | [(176.7, None, None), (162.5, None, None), (156.2, None, None), (147.0, None, None), (141.8, None, None), (134.1, None, None), (133.1, None, None), (132.4, None, None), (132.3, None, None), (127.7, None, None), (125.8, None, None), (122.2, None, None), (118.3, None, None), (67.9, None, None), (66.9, None, None), (45.3,... | 27 | 23 | 19 |
10.1002_adsc.202101031 | C[Si](C)(C)CCOCN1c2c(cccn2)C(Cc2c(C(Oc3c(F)c(F)c(F)c(F)c3F)=O)cccc2)C1=O | 35 | 36 | [0.14940243 0.83125004 0.3018426 0.89687501] | [0.14857395 0.1491211 0.84781045 0.44218753] | 19F NMR | 376 MHz | CDCl3 | -148.3 (d, J = 19.1 Hz, 2F),-153.6 (t, J = 21.6 Hz, 1F),-158.03 (t, J = 20.2 Hz, 2F) | null | [(-148.3, 'd', 19.1), (-153.6, 't', 21.6), (-158.03, 't', 20.2)] | 5 | 3 | 3 |
10.1002_adsc.202101031 | CC(C)(C)N1c2c(cccn2)C(Cc2c(C(Oc3c(F)c(F)c(F)c(F)c3F)=O)cc(Cl)cn2)C1=O | 37 | 37 | [0.14967859 0.09257813 0.29714789 0.17265626] | [0.14912627 0.18632814 0.84615348 0.22929689] | 1H NMR | 400 MHz | CDCl3 | 8.57 (d, J = 2.4 Hz, 1H), 8.43 (d, J = 2.0 Hz, 1H), 8.14 (d, J = 5.2 Hz, 1H), 7.24 (d, J = 7.2 Hz, 1H), 6.81 (dd, J = 7.2 Hz, 5.2 Hz, 1H), 4.01 (dd, J = 16.4 Hz, 5.2 Hz, 1H), 3.93 (t, J = 5.2 Hz, 1H), 3.77 (dd, J = 16.4 Hz, 6.0 Hz, 1H), 1.80 (s, 9H) | null | [('d', ['2.4Hz'], '1H', 8.57, 8.57), ('d', ['2.0Hz'], '1H', 8.43, 8.43), ('d', ['5.2Hz'], '1H', 8.14, 8.14), ('d', ['7.2Hz'], '1H', 7.24, 7.24), ('dd', ['7.2Hz', '5.2Hz'], '1H', 6.81, 6.81), ('dd', ['16.4Hz', '5.2Hz'], '1H', 4.01, 4.01), ('t', ['5.2Hz'], '1H', 3.93, 3.93), ('dd', ['16.4Hz', '6.0Hz'], '1H', 3.77, 3.77),... | 17 | 8 | 17 |
10.1002_adsc.202101031 | CC(C)(C)N1c2c(cccn2)C(Cc2c(C(Oc3c(F)c(F)c(F)c(F)c3F)=O)cc(Cl)cn2)C1=O | 37 | 37 | [0.14967859 0.09257813 0.29714789 0.17265626] | [0.14912627 0.18632814 0.84615348 0.22929689] | 13C NMR | 125 MHz | CDCl3 | 178.0, 160.6, 159.2, 158.4, 151.7, 145.4, 138.8, 130.3, 130.1, 123.7, 123.2, 117.0, 58.6, 43.4, 35.5 28.7 | null | [(178.0, None, None), (35.5, None, None), (160.6, None, None), (159.2, None, None), (158.4, None, None), (151.7, None, None), (145.4, None, None), (138.8, None, None), (130.3, None, None), (130.1, None, None), (123.7, None, None), (123.2, None, None), (117.0, None, None), (58.6, None, None), (43.4, None, None), (28.7, ... | 24 | 20 | 16 |
10.1002_adsc.202101031 | CC(C)(C)N1c2c(cccn2)C(Cc2c(C(Oc3c(F)c(F)c(F)c(F)c3F)=O)cc(Cl)cn2)C1=O | 37 | 37 | [0.14967859 0.09257813 0.29714789 0.17265626] | [0.14912627 0.18632814 0.84615348 0.22929689] | 19F NMR | 376 MHz | CDCl3 | -151.5 (d, J = 18.7 Hz, 2F),-156.0 (t, J = 21.5 Hz, 1F),-160.9 (t, J = 20.1 Hz, 2F) | null | [(-151.5, 'd', 18.7), (-156.0, 't', 21.5), (-160.9, 't', 20.1)] | 5 | 3 | 3 |
10.1002_adsc.202101031 | c1ccc(N2c3c(cccc3)C(Cc3c(C(=O)Oc4ccccc4)cccc3)C2=O)cc1 | 37 | 37 | [0.14995474 0.56250004 0.2861015 0.62812504] | [0.14802163 0.66640626 0.85057205 0.87734376] | 1H NMR | 400 MHz | CDCl3 | 8.21 (d, J = 8.0 Hz, 1H), 7.46-7.55 (m, 3H), 7.36-7.43 (m, 5H), 7.32-7.34 (m, 2H), 7.24-7.26 (m, 1H), 7.13-7.17 (m, 3H), 6.92-6.97 (m, 2H), 6.75 (d, J = 7.6 Hz, 1H), 4.01 (t, J = 7.2 Hz, 1H), 3.89 (dd, J = 13.2 Hz, 7.2 Hz, 1H), 3.68 (dd, J = 13.2 Hz, 7.6 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 8.21, 8.21), ('m', [], '3H', 7.55, 7.46), ('m', [], '5H', 7.43, 7.36), ('m', [], '2H', 7.34, 7.32), ('m', [], '1H', 7.26, 7.24), ('m', [], '3H', 7.17, 7.13), ('m', [], '2H', 6.97, 6.92), ('d', ['7.6Hz'], '1H', 6.75, 6.75), ('t', ['7.2Hz'], '1H', 4.01, 4.01), ('dd', ['13.2Hz', '7.2Hz'], '1H', 3.8... | 21 | 16 | 21 |
10.1002_adsc.202101031 | c1ccc(N2c3c(cccc3)C(Cc3c(C(=O)Oc4ccccc4)cccc3)C2=O)cc1 | 37 | 37 | [0.14995474 0.56250004 0.2861015 0.62812504] | [0.14802163 0.66640626 0.85057205 0.87734376] | 13C NMR | 125 MHz | CDCl3 | 176.4, 165.7, 150.8, 144.1, 140.7, 134.5, 132.8, 132.5, 131.5, 129.5, 129.4, 129.2, 128.2, 127.9, 127.8, 127.1, 126.6, 125.8, 125.0, 122.5, 121.8, 109.1, 46.5, 35.4 | null | [(176.4, None, None), (165.7, None, None), (150.8, None, None), (144.1, None, None), (140.7, None, None), (134.5, None, None), (132.8, None, None), (132.5, None, None), (131.5, None, None), (129.5, None, None), (129.4, None, None), (129.2, None, None), (128.2, None, None), (127.9, None, None), (127.8, None, None), (127... | 28 | 24 | 24 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2ccccc21)CC(F)(F)F | 38 | 38 | [0.15050707 0.09086914 0.2861015 0.15488282] | [0.14802163 0.1942383 0.85222902 0.4324219 ] | 1H NMR | 500 MHz | CDCl3 | 8.04 (d, J = 7.5 Hz, 1H), 7.53 (t, J = 8.0 Hz, 3H), 7.35-7.43 (m, 5H), 7.18 (t, J = 7.5 Hz, 1H), 6.95-7.01 (m, 2H), 6.78 (d, J = 7.5 Hz, 1H), 4.66 (q, J = 8.5 Hz, 2H), 4.00 (t, J = 7.0 Hz, 1H), 3.90 (dd, J = 13.5 Hz, 6.5 Hz, 1H), 3.63 (dd, J = 13.5 Hz, 7.5 Hz, 1H) | null | [('d', ['7.5Hz'], '1H', 8.04, 8.04), ('t', ['8.0Hz'], '3H', 7.53, 7.53), ('m', [], '5H', 7.43, 7.35), ('t', ['7.5Hz'], '1H', 7.18, 7.18), ('m', [], '2H', 7.01, 6.95), ('d', ['7.5Hz'], '1H', 6.78, 6.78), ('q', ['8.5Hz'], '2H', 4.66, 4.66), ('t', ['7.0Hz'], '1H', 4.0, 4.0), ('dd', ['13.5Hz', '6.5Hz'], '1H', 3.9, 3.9), ('... | 18 | 14 | 18 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2ccccc21)CC(F)(F)F | 38 | 38 | [0.15050707 0.09086914 0.2861015 0.15488282] | [0.14802163 0.1942383 0.85222902 0.4324219 ] | 13C NMR | 125 MHz | CDCl3 | 176.4, 165.4, 144.1, 140.6, 134.5, 132.8, 132.7, 131.2, 129.5, 128.1, 128.0, 127.9, 127.9, 127.1, 126.5, 124.8, 123.2 (q, J = 220.5 Hz), 122.4, 109.2, 60.7 (q, J = 36.6 Hz), 46.5, 35.3 | null | [(176.4, None, None), (165.4, None, None), (144.1, None, None), (140.6, None, None), (134.5, None, None), (132.8, None, None), (132.7, None, None), (131.2, None, None), (129.5, None, None), (128.1, None, None), (128.0, None, None), (127.9, None, None), (127.9, None, None), (127.1, None, None), (126.5, None, None), (124... | 24 | 22 | 22 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2ccccc21)CC(F)(F)F | 38 | 38 | [0.15050707 0.09086914 0.2861015 0.15488282] | [0.14802163 0.1942383 0.85222902 0.4324219 ] | 19F NMR | 376 MHz | CDCl3 | -73.4 (s, 3F) | null | [(-73.4, 's', None)] | 3 | 1 | 1 |
10.1002_adsc.202101031 | c1ccc(CN2C(=O)[C@@]3(Cc4ccccc4C3=O)c3ccccc32)cc1 | 39 | 39 | [0.1502309 0.14570313 0.26815112 0.20976564] | [0.14802163 0.24921876 0.85278131 0.54375003] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 8.0 Hz, 1H), 7.67 (t, J = 7.6 Hz, 1H), 7.59 (d, J = 7.6 Hz, 1H), 7.30-7.45 (m, 5H), 7.21-7.24 (m, 1H), 7.14 (t, J = 7.6 Hz, 1H), 6.87-6.94 (m, 2H), 6.73 (d, J = 7.6 Hz, 1H), 5.13 (d, J = 16.0 Hz, 1H), 4.79 (d, J = 16.0 Hz, 1H), 3.88 (d, J = 17.2 Hz, 1H), 3.48 (d, J = 17.2 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 7.8, 7.8), ('t', ['7.6Hz'], '1H', 7.67, 7.67), ('d', ['7.6Hz'], '1H', 7.59, 7.59), ('m', [], '5H', 7.45, 7.3), ('m', [], '1H', 7.24, 7.21), ('t', ['7.6Hz'], '1H', 7.14, 7.14), ('m', [], '2H', 6.94, 6.87), ('d', ['7.6Hz'], '1H', 6.73, 6.73), ('d', ['16.0Hz'], '1H', 5.13, 5.13), ('d', ['16.0Hz'], ... | 17 | 13 | 17 |
10.1002_adsc.202101031 | c1ccc(CN2C(=O)[C@@]3(Cc4ccccc4C3=O)c3ccccc32)cc1 | 39 | 39 | [0.1502309 0.14570313 0.26815112 0.20976564] | [0.14802163 0.24921876 0.85278131 0.54375003] | 13C NMR | 125 MHz | CDCl3 | 199.8, 175.1, 153.9, 143.9, 135.7, 135.3, 135.0, 130.2, 128.9, 128.8, 128.2, 127.6, 127.1, 126.6, 125.5, 123.0, 122.1, 109.7, 63.1, 44.1, 37.4 | null | [(199.8, None, None), (175.1, None, None), (153.9, None, None), (143.9, None, None), (135.7, None, None), (135.3, None, None), (135.0, None, None), (130.2, None, None), (128.9, None, None), (128.8, None, None), (128.2, None, None), (127.6, None, None), (127.1, None, None), (126.6, None, None), (125.5, None, None), (123... | 23 | 21 | 21 |
10.1002_adsc.202101031 | CN1C(=O)[C@@]2(Cc3ccccc3C2=O)c2ccccc21 | 39 | 39 | [0.14995474 0.55390629 0.266218 0.61796878] | [0.14802163 0.65859376 0.84836274 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 8.0 Hz, 1H), 7.68 (t, J = 7.6 Hz, 1H), 7.59 (d, J = 7.6 Hz, 1H), 7.44 (t, J = 7.6 Hz, 1H), 7.30 (t, J = 7.6 Hz, 1H), 6.98 (t, J = 7.6 Hz, 1H), 6.90 (t, J = 8.4 Hz, 2H), 3.81 (d, J = 13.2 Hz, 1H), 3.43 (d, J = 13.2 Hz, 1H), 3.26 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.79, 7.79), ('t', ['7.6Hz'], '1H', 7.68, 7.68), ('d', ['7.6Hz'], '1H', 7.59, 7.59), ('t', ['7.6Hz'], '1H', 7.44, 7.44), ('t', ['7.6Hz'], '1H', 7.3, 7.3), ('t', ['7.6Hz'], '1H', 6.98, 6.98), ('t', ['8.4Hz'], '2H', 6.9, 6.9), ('d', ['13.2Hz'], '1H', 3.81, 3.81), ('d', ['13.2Hz'], '1H', 3.43, 3.43... | 13 | 10 | 13 |
10.1002_adsc.202101031 | CN1C(=O)[C@@]2(Cc3ccccc3C2=O)c2ccccc21 | 39 | 39 | [0.14995474 0.55390629 0.266218 0.61796878] | [0.14802163 0.65859376 0.84836274 0.89609381] | 13C NMR | 125 MHz | CDCl3 | 199.9, 174.9, 153.8, 144.8, 135.7, 135.1, 130.2, 128.9, 128.1, 126.6, 125.4, 122.9, 122.0, 108.7, 63.0, 37.6, 26.8 | null | [(199.9, None, None), (174.9, None, None), (153.8, None, None), (144.8, None, None), (135.7, None, None), (135.1, None, None), (130.2, None, None), (128.9, None, None), (128.1, None, None), (126.6, None, None), (125.4, None, None), (122.9, None, None), (122.0, None, None), (108.7, None, None), (63.0, None, None), (37.6... | 17 | 17 | 17 |
10.1002_adsc.202101031 | c1(N2C(=O)[C@@]3(Cc4ccccc4C3=O)c3ccccc32)ccccc1 | 40 | 40 | [0.15050707 0.11796876 0.26815112 0.18281251] | [0.1474693 0.22148439 0.85222902 0.48828129] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 7.6 Hz, 1H), 7.69 (t, J = 7.6 Hz, 1H), 7.61 (d, J = 7.6 Hz, 1H), 7.39-7.54 (m, 6H), 7.21-7.25 (m, 1H), 7.01 (d, J = 7.6 Hz, 1H), 6.94 (d, J = 7.2 Hz, 1H), 6.89 (d, J = 8.0 Hz, 1H), 3.93 (d, J = 17.2 Hz, 1H), 3.54 (d, J = 17.2 Hz, 1H) | null | [('d', ['7.6Hz'], '1H', 7.82, 7.82), ('t', ['7.6Hz'], '1H', 7.69, 7.69), ('d', ['7.6Hz'], '1H', 7.61, 7.61), ('m', [], '6H', 7.54, 7.39), ('m', [], '1H', 7.25, 7.21), ('d', ['7.6Hz'], '1H', 7.01, 7.01), ('d', ['7.2Hz'], '1H', 6.94, 6.94), ('d', ['8.0Hz'], '1H', 6.89, 6.89), ('d', ['17.2Hz'], '1H', 3.93, 3.93), ('d', ['... | 15 | 12 | 15 |
10.1002_adsc.202101031 | c1(N2C(=O)[C@@]3(Cc4ccccc4C3=O)c3ccccc32)ccccc1 | 40 | 40 | [0.15050707 0.11796876 0.26815112 0.18281251] | [0.1474693 0.22148439 0.85222902 0.48828129] | 13C NMR | 125 MHz | CDCl3 | 199.5, 174.3, 153.8, 144.8, 135.7, 134.9, 134.3, 130.0, 129.6, 128.8, 128.27, 128.25, 126.7, 126.6, 125.5, 123.4, 122.3, 109.9, 63.1, 37.8 | null | [(199.5, None, None), (174.3, None, None), (153.8, None, None), (144.8, None, None), (135.7, None, None), (134.9, None, None), (134.3, None, None), (130.0, None, None), (129.6, None, None), (128.8, None, None), (128.27, None, None), (128.25, None, None), (126.7, None, None), (126.6, None, None), (125.5, None, None), (1... | 22 | 20 | 20 |
10.1002_adsc.202101031 | COc1ccc(CN2c3c(cccc3)[C@@]3(C(=O)c4c(cccc4)C3)C2=O)cc1 | 43 | 43 | [0.15050707 0.09116211 0.26787497 0.15449219] | [0.14802163 0.19462892 0.85278131 0.51640628] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 7.6 Hz, 1H), 7.69 (t, J = 8.0 Hz, 1H), 7.61 (d, J = 8.0 Hz, 1H), 7.45 (t, J = 7.2 Hz, 1H), 7.32 (d, J = 8.8 Hz, 2H), 7.17 (td, J = 7.6, 1.2 Hz, 1H), 6.94 (td, J = 7.6, 0.4 Hz, 1H), 6.86-6.89 (m, 3H), 6.76 (d, J = 8.0 Hz, 1H), 5.08 (d, J = 15.6 Hz, 1H), 4.75 (d, J = 15.2 Hz, 1H), 3.88 (d, J = 17.2 Hz, 1H), ... | null | [('d', ['7.6Hz'], '1H', 7.82, 7.82), ('t', ['8.0Hz'], '1H', 7.69, 7.69), ('d', ['8.0Hz'], '1H', 7.61, 7.61), ('t', ['7.2Hz'], '1H', 7.45, 7.45), ('d', ['8.8Hz'], '2H', 7.32, 7.32), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.17, 7.17), ('td', ['7.6Hz', '0.4Hz'], '1H', 6.94, 6.94), ('m', [], '3H', 6.89, 6.86), ('d', ['8.0Hz'], '... | 19 | 13 | 19 |
10.1002_adsc.202101031 | COc1ccc(CN2c3c(cccc3)[C@@]3(C(=O)c4c(cccc4)C3)C2=O)cc1 | 43 | 43 | [0.15050707 0.09116211 0.26787497 0.15449219] | [0.14802163 0.19462892 0.85278131 0.51640628] | 13C NMR | 100 MHz | CDCl3 | 200.5, 175.7, 159.7, 154.5, 144.5, 136.3, 135.7, 130.9, 129.4, 129.1, 128.8, 128.0, 127.2, 126.1, 123.6, 122.7, 114.9, 110.4, 63.7, 55.9, 44.2, 38.1 | null | [(200.5, None, None), (175.7, None, None), (159.7, None, None), (154.5, None, None), (144.5, None, None), (136.3, None, None), (135.7, None, None), (130.9, None, None), (129.4, None, None), (129.1, None, None), (128.8, None, None), (128.0, None, None), (127.2, None, None), (126.1, None, None), (123.6, None, None), (122... | 24 | 22 | 22 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)[C@@]2(Cc3ccccc3C2=O)c2ccccc21 | 43 | 43 | [0.15050707 0.5261719 0.27201737 0.59023439] | [0.14691699 0.62968753 0.84836274 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 7.6 Hz, 1H), 7.64-7.68 (m, 1H), 7.59 (d, J = 7.6 Hz, 1H), 7.42 (t, J = 7.6 Hz, 1H), 7.34 (d, J = 8.0 Hz, 1H), 7.21-7.25 (m, 1H), 6.95 (t, J = 7.6 Hz, 1H), 6.87 (dd, J = 7.2 Hz, 0.8 Hz, 1H), 3.79 (d, J = 17.2 Hz, 1H), 3.39 (d, J = 17.2 Hz, 1H), 1.75 (s, 9H) | null | [('d', ['7.6Hz'], '1H', 7.77, 7.77), ('m', [], '1H', 7.68, 7.64), ('d', ['7.6Hz'], '1H', 7.59, 7.59), ('t', ['7.6Hz'], '1H', 7.42, 7.42), ('d', ['8.0Hz'], '1H', 7.34, 7.34), ('m', [], '1H', 7.25, 7.21), ('t', ['7.6Hz'], '1H', 6.95, 6.95), ('dd', ['7.2Hz', '0.8Hz'], '1H', 6.87, 6.87), ('d', ['17.2Hz'], '1H', 3.79, 3.79)... | 19 | 10 | 19 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)[C@@]2(Cc3ccccc3C2=O)c2ccccc21 | 43 | 43 | [0.15050707 0.5261719 0.27201737 0.59023439] | [0.14691699 0.62968753 0.84836274 0.89609381] | 13C NMR | 125 MHz | CDCl3 | 199.7, 175.5, 154.0, 145.3, 135.4, 134.9, 130.9, 128.1, 128.0, 126.4, 125.4, 122.15, 122.13, 113.4, 63.8, 58.1, 37.7, 29.1 | null | [(199.7, None, None), (175.5, None, None), (154.0, None, None), (145.3, None, None), (135.4, None, None), (134.9, None, None), (130.9, None, None), (128.1, None, None), (128.0, None, None), (126.4, None, None), (125.4, None, None), (122.15, None, None), (122.13, None, None), (113.4, None, None), (63.8, None, None), (58... | 20 | 18 | 18 |
10.1002_adsc.202101031 | c1(N2C(=O)[C@@]3(Cc4ccccc4C3=O)c3ccc(F)cc32)ccccc1 | 44 | 44 | [0.15105939 0.09042969 0.2902439 0.15468751] | [0.1474693 0.19414064 0.84891508 0.54375003] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 7.6 Hz, 1H), 7.69 (t, J =7.6 Hz, 1H), 7.61 (d, J = 7.6 Hz, 1H), 7.53 (t, J = 7.6 Hz, 2H), 7.40-7.47 (m, 4H), 6.89 (dd, J = 8.0 Hz, 5.2 Hz, 1H), 6.70 (td, J = 8.0 Hz, 2.4 Hz, 1H), 6.63 (dd, J = 8.8 Hz, 2.4 Hz, 1H), 3.91 (d, J = 17.2 Hz, 1H), 3.51 (d, J = 17.2 Hz, 1H) | null | [('d', ['7.6Hz'], '1H', 7.82, 7.82), ('t', ['7.6Hz'], '1H', 7.69, 7.69), ('d', ['7.6Hz'], '1H', 7.61, 7.61), ('t', ['7.6Hz'], '2H', 7.53, 7.53), ('m', [], '4H', 7.47, 7.4), ('dd', ['8.0Hz', '5.2Hz'], '1H', 6.89, 6.89), ('td', ['8.0Hz', '2.4Hz'], '1H', 6.7, 6.7), ('dd', ['8.8Hz', '2.4Hz'], '1H', 6.63, 6.63), ('d', ['17.... | 14 | 11 | 14 |
10.1002_adsc.202101031 | c1(N2C(=O)[C@@]3(Cc4ccccc4C3=O)c3ccc(F)cc32)ccccc1 | 44 | 44 | [0.15105939 0.09042969 0.2902439 0.15468751] | [0.1474693 0.19414064 0.84891508 0.54375003] | 19F NMR | 376 MHz | CDCl3 | -110.5 (s, 1F) | null | [(-110.5, 's', None)] | 1 | 1 | 1 |
10.1002_adsc.202101031 | Cc1ccc2c(c1)N(c1ccccc1)C(=O)[C@@]21Cc2ccccc2C1=O | 44 | 44 | [0.15050707 0.55390629 0.30405188 0.6171875 ] | [0.14802163 0.65859376 0.85167668 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 7.6 Hz, 1H), 7.68 (t, J = 7.2 Hz, 1H), 7.60 (d, J = 7.6 Hz, 1H), 7.39-7.55 (m, 6H), 6.83 (s, 2H), 6.70 (s, 1H), 3.91 (d, J = 17.2 Hz, 1H), 3.51 (d, J = 17.2 Hz, 1H), 2.29 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 7.81, 7.81), ('t', ['7.2Hz'], '1H', 7.68, 7.68), ('d', ['7.6Hz'], '1H', 7.6, 7.6), ('m', [], '6H', 7.55, 7.39), ('s', [], '2H', 6.83, 6.83), ('s', [], '1H', 6.7, 6.7), ('d', ['17.2Hz'], '1H', 3.91, 3.91), ('d', ['17.2Hz'], '1H', 3.51, 3.51), ('s', [], '3H', 2.29, 2.29)] | 17 | 12 | 17 |
10.1002_adsc.202101031 | Cc1ccc2c(c1)N(c1ccccc1)C(=O)[C@@]21Cc2ccccc2C1=O | 44 | 44 | [0.15050707 0.55390629 0.30405188 0.6171875 ] | [0.14802163 0.65859376 0.85167668 0.89609381] | 13C NMR | 125 MHz | CDCl3 | 199.8, 174.6, 153.8, 144.8, 139.1, 135.6, 135.0, 134.4, 129.6, 128.25, 128.20, 127.1, 126.8, 126.6, 125.5, 123.9, 122.0, 110.7, 62.9, 37.8, 21.8 | null | [(199.8, None, None), (174.6, None, None), (153.8, None, None), (144.8, None, None), (139.1, None, None), (135.6, None, None), (135.0, None, None), (134.4, None, None), (129.6, None, None), (128.25, None, None), (128.2, None, None), (127.1, None, None), (126.8, None, None), (126.6, None, None), (125.5, None, None), (12... | 23 | 21 | 21 |
10.1002_adsc.202101031 | c1ccc(N2c3ccc(OC)cc3[C@@]3(Cc4ccccc4C3=O)C2=O)cc1 | 45 | 45 | [0.15050707 0.11513672 0.28057831 0.18681642] | [0.14802163 0.22187501 0.85057205 0.40429691] | 1H NMR | 400 MHz | CDCl3 | 7.82 (d, J = 7.6 Hz, 1H), 7.69 (t, J = 7.2 Hz, 1H), 7.62 (d, J = 7.6 Hz, 1H), 7.37-7.53 (m, 6H), 6.83 (d, J = 8.8 Hz, 1H), 6.74-6.77 (m, 1H), 6.55 (d, J = 2.4 Hz, 1H), 3.93 (d, J = 17.2 Hz, 1H), 3.69 (s, 3H), 3.52 (d, J = 17.2 Hz, 1H) | null | [('d', ['7.6Hz'], '1H', 7.82, 7.82), ('t', ['7.2Hz'], '1H', 7.69, 7.69), ('d', ['7.6Hz'], '1H', 7.62, 7.62), ('m', [], '6H', 7.53, 7.37), ('d', ['8.8Hz'], '1H', 6.83, 6.83), ('m', [], '1H', 6.77, 6.74), ('d', ['2.4Hz'], '1H', 6.55, 6.55), ('d', ['17.2Hz'], '1H', 3.93, 3.93), ('s', [], '3H', 3.69, 3.69), ('d', ['17.2Hz'... | 17 | 12 | 17 |
10.1002_adsc.202101031 | c1ccc(N2c3ccc(OC)cc3[C@@]3(Cc4ccccc4C3=O)C2=O)cc1 | 45 | 45 | [0.15050707 0.11513672 0.28057831 0.18681642] | [0.14802163 0.22187501 0.85057205 0.40429691] | 13C NMR | 125 MHz | CDCl3 | 199.6, 174.0, 156.5, 153.8, 138.2, 135.8, 134.9, 134.6, 131.1, 129.6, 128.2, 128.0, 126.6, 126.4, 125.5, 113.1, 110.4, 109.4, 63.5, 55.8, 37.8 | null | [(199.6, None, None), (174.0, None, None), (156.5, None, None), (153.8, None, None), (138.2, None, None), (135.8, None, None), (134.9, None, None), (134.6, None, None), (131.1, None, None), (129.6, None, None), (128.2, None, None), (128.0, None, None), (126.6, None, None), (126.4, None, None), (125.5, None, None), (113... | 23 | 21 | 21 |
10.1002_adsc.202101031 | c1(N2C(=O)[C@@]3(Cc4ccccc4C3=O)c3cc(Cl)ccc32)ccccc1 | 45 | 45 | [0.15050707 0.49453126 0.26677032 0.56640629] | [0.1474693 0.60078129 0.84781045 0.86796878] | 1H NMR | 400 MHz | CDCl3 | 7.83 (d, J = 7.6 Hz, 1H), 7.71 (t, J = 7.2 Hz, 1H), 7.62 (d, J = 7.6 Hz, 1H), 7.40-7.54 (m, 6H), 7.20 (dd, J = 8.4 Hz, 2.0 Hz, 1H), 6.93 (d, J = 2.0 Hz, 1H), 6.82 (d, J = 8.4 Hz, 1H), 3.93 (d, J = 17.6 Hz, 1H), 3.53 (d, J = 17.2 Hz, 1H) | null | [('d', ['7.6Hz'], '1H', 7.83, 7.83), ('t', ['7.2Hz'], '1H', 7.71, 7.71), ('d', ['7.6Hz'], '1H', 7.62, 7.62), ('m', [], '6H', 7.54, 7.4), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.2, 7.2), ('d', ['2.0Hz'], '1H', 6.93, 6.93), ('d', ['8.4Hz'], '1H', 6.82, 6.82), ('d', ['17.6Hz'], '1H', 3.93, 3.93), ('d', ['17.2Hz'], '1H', 3.53, ... | 14 | 11 | 14 |
10.1002_adsc.202101031 | c1(N2C(=O)[C@@]3(Cc4ccccc4C3=O)c3cc(Cl)ccc32)ccccc1 | 45 | 45 | [0.15050707 0.49453126 0.26677032 0.56640629] | [0.1474693 0.60078129 0.84781045 0.86796878] | 13C NMR | 125 MHz | CDCl3 | 198.7, 173.7, 153.5, 143.3, 135.9, 134.6, 133.9, 131.4, 129.7, 128.6, 128.5, 128.46, 128.40, 126.6, 126.5, 125.7, 122.7, 110.8, 63.0, 37.5 | null | [(198.7, None, None), (173.7, None, None), (153.5, None, None), (143.3, None, None), (135.9, None, None), (134.6, None, None), (133.9, None, None), (131.4, None, None), (129.7, None, None), (128.6, None, None), (128.5, None, None), (128.46, None, None), (128.4, None, None), (126.6, None, None), (126.5, None, None), (12... | 22 | 20 | 20 |
10.1002_adsc.202101031 | c1(N2C(=O)[C@@]3(Cc4ccccc4C3=O)c3cc(Br)ccc32)ccccc1 | 46 | 46 | [0.15078323 0.08730469 0.26925577 0.15859376] | [0.14912627 0.1944336 0.84836274 0.37578128] | 1H NMR | 400 MHz | CDCl3 | 7.83 (d, J = 7.6 Hz, 1H), 7.71 (t, J = 7.2 Hz, 1H), 7.62 (d, J = 7.6 Hz, 1H), 7.40-7.54 (m, 6H), 7.35 (dd, J = 8.4 Hz, 2.0 Hz, 1H), 7.07 (d, J = 1.6 Hz, 1H), 6.77 (d, J = 8.4 Hz, 1H), 3.93 (d, J = 17.2 Hz, 1H), 3.53 (d, J = 17.6 Hz, 1H) | null | [('d', ['7.6Hz'], '1H', 7.83, 7.83), ('t', ['7.2Hz'], '1H', 7.71, 7.71), ('d', ['7.6Hz'], '1H', 7.62, 7.62), ('m', [], '6H', 7.54, 7.4), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.35, 7.35), ('d', ['1.6Hz'], '1H', 7.07, 7.07), ('d', ['8.4Hz'], '1H', 6.77, 6.77), ('d', ['17.2Hz'], '1H', 3.93, 3.93), ('d', ['17.6Hz'], '1H', 3.53... | 14 | 11 | 14 |
10.1002_adsc.202101031 | c1(N2C(=O)[C@@]3(Cc4ccccc4C3=O)c3cc(Br)ccc32)ccccc1 | 46 | 46 | [0.15078323 0.08730469 0.26925577 0.15859376] | [0.14912627 0.1944336 0.84836274 0.37578128] | 13C NMR | 125 MHz | CDCl3 | 198.8, 173.8, 153.5, 143.9, 136.0, 134.6, 133.9, 131.8, 131.6, 129.7, 128.5, 128.4, 126.6, 126.5, 125.7, 125.4, 115.8, 111.4, 63.0, 37.5 | null | [(198.8, None, None), (173.8, None, None), (153.5, None, None), (143.9, None, None), (136.0, None, None), (134.6, None, None), (133.9, None, None), (131.8, None, None), (131.6, None, None), (129.7, None, None), (128.5, None, None), (128.4, None, None), (126.6, None, None), (126.5, None, None), (125.7, None, None), (125... | 22 | 20 | 20 |
10.1002_adsc.202101031 | c1ccc(N2c3cccc(C)c3[C@@]3(Cc4ccccc4C3=O)C2=O)cc1 | 46 | 46 | [0.15078323 0.46953128 0.26953192 0.53671877] | [0.1474693 0.57343754 0.84781045 0.83984382] | 1H NMR | 400 MHz | CDCl3 | 7.83 (d, J = 2.0 Hz, 1H), 7.66 (t, J = 7.2 Hz, 1H), 7.58 (d, J = 7.6 Hz, 1H), 7.35-7.50 (m, 6H), 7.13 (t, J = 8.0 Hz, 1H), 6.83 (d, J = 8.0 Hz, 1H), 6.71 (d, J = 8.0 Hz, 1H), 3.84 (d, J = 17.6 Hz, 1H), 3.67 (d, J = 17.6 Hz, 1H), 1.92 (s, 3H) | null | [('d', ['2.0Hz'], '1H', 7.83, 7.83), ('t', ['7.2Hz'], '1H', 7.66, 7.66), ('d', ['7.6Hz'], '1H', 7.58, 7.58), ('m', [], '6H', 7.5, 7.35), ('t', ['8.0Hz'], '1H', 7.13, 7.13), ('d', ['8.0Hz'], '1H', 6.83, 6.83), ('d', ['8.0Hz'], '1H', 6.71, 6.71), ('d', ['17.6Hz'], '1H', 3.84, 3.84), ('d', ['17.6Hz'], '1H', 3.67, 3.67), (... | 17 | 12 | 17 |
10.1002_adsc.202101031 | c1ccc(N2c3cccc(C)c3[C@@]3(Cc4ccccc4C3=O)C2=O)cc1 | 46 | 46 | [0.15078323 0.46953128 0.26953192 0.53671877] | [0.1474693 0.57343754 0.84781045 0.83984382] | 13C NMR | 125 MHz | CDCl3 | 200.2, 174.4, 153.6, 145.3, 136.0, 135.9, 134.4, 134.1, 129.6, 128.6, 128.27, 128.20, 127.7, 126.8, 126.6, 125.4, 125.0, 107.6, 62.8, 36.6, 18.2 | null | [(200.2, None, None), (174.4, None, None), (153.6, None, None), (145.3, None, None), (136.0, None, None), (135.9, None, None), (134.4, None, None), (134.1, None, None), (129.6, None, None), (128.6, None, None), (128.27, None, None), (128.2, None, None), (127.7, None, None), (126.8, None, None), (126.6, None, None), (12... | 23 | 21 | 21 |
10.1002_adsc.202101031 | Cc1ccc2c(c1)C(=O)[C@@]1(C2)C(=O)N(c2ccccc2)c2ccccc21 | 47 | 47 | [0.1502309 0.09003907 0.29990949 0.15468751] | [0.14802163 0.19501954 0.85278131 0.4605469 ] | 1H NMR | 400 MHz | CDCl3 | 7.60 (s, 1H), 7.47-7.52 (m, 6H), 7.37-7.40 (m, 1H), 7.20 (d, J = 7.6 Hz, 1H), 6.99 (t, J = 7.6 Hz, 1H), 6.93 (d, J = 7.2 Hz, 1H), 6.87 (d, J = 7.6 Hz, 1H), 3.86 (d, J = 17.2 Hz, 1H), 3.48 (d, J = 16.8 Hz, 1H), 2.41 (s, 3H) | null | [('s', [], '1H', 7.6, 7.6), ('m', [], '6H', 7.52, 7.47), ('m', [], '1H', 7.4, 7.37), ('d', ['7.6Hz'], '1H', 7.2, 7.2), ('t', ['7.6Hz'], '1H', 6.99, 6.99), ('d', ['7.2Hz'], '1H', 6.93, 6.93), ('d', ['7.6Hz'], '1H', 6.87, 6.87), ('d', ['17.2Hz'], '1H', 3.86, 3.86), ('d', ['16.8Hz'], '1H', 3.48, 3.48), ('s', [], '3H', 2.4... | 17 | 12 | 17 |
10.1002_adsc.202101031 | Cc1ccc2c(c1)C(=O)[C@@]1(C2)C(=O)N(c2ccccc2)c2ccccc21 | 47 | 47 | [0.1502309 0.09003907 0.29990949 0.15468751] | [0.14802163 0.19501954 0.85278131 0.4605469 ] | 13C NMR | 125 MHz | CDCl3 | 199.6, 174.4, 151.2, 144.7, 138.2, 137.0, 135.1, 134.3, 130.1, 129.6, 128.7, 128.2, 126.6, 126.2, 125.3, 123.3, 122.2, 109.9, 63.5, 37.4, 21.0 | null | [(199.6, None, None), (174.4, None, None), (151.2, None, None), (144.7, None, None), (138.2, None, None), (137.0, None, None), (135.1, None, None), (134.3, None, None), (130.1, None, None), (129.6, None, None), (128.7, None, None), (128.2, None, None), (126.6, None, None), (126.2, None, None), (125.3, None, None), (123... | 23 | 21 | 21 |
10.1002_adsc.202101031 | COc1cc2c(cc1OC)C(=O)[C@@]1(C2)C(=O)N(c2ccccc2)c2ccccc21 | 47 | 47 | [0.15050707 0.47265629 0.31040356 0.55078129] | [0.14802163 0.59218751 0.84836274 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.53 (m, 4H), 7.37-7.41 (m, 1H), 7.20-7.24 (m, 2H), 6.97-7.03 (m, 3H), 6.89 (d, J = 8.0 Hz, 1H), 3.98 (s, 3H), 3.90 (s, 3H), 3.81 (d, J = 17.2 Hz, 1H), 3.43 (d, J = 17.2 Hz, 1H) | null | [('m', [], '4H', 7.53, 7.47), ('m', [], '1H', 7.41, 7.37), ('m', [], '2H', 7.24, 7.2), ('m', [], '3H', 7.03, 6.97), ('d', ['8.0Hz'], '1H', 6.89, 6.89), ('s', [], '3H', 3.98, 3.98), ('s', [], '3H', 3.9, 3.9), ('d', ['17.2Hz'], '1H', 3.81, 3.81), ('d', ['17.2Hz'], '1H', 3.43, 3.43)] | 19 | 12 | 19 |
10.1002_adsc.202101031 | COc1cc2c(cc1OC)C(=O)[C@@]1(C2)C(=O)N(c2ccccc2)c2ccccc21 | 47 | 47 | [0.15050707 0.47265629 0.31040356 0.55078129] | [0.14802163 0.59218751 0.84836274 0.85859379] | 13C NMR | 100 MHz | CDCl3 | 198.1, 174.8, 156.5, 150.3, 149.7, 145.0, 134.6, 130.4, 129.8, 128.8, 128.3, 127.8, 126.8, 123.5, 122.5, 110.0, 107.6, 105.6, 63.6, 56.6, 56.4, 37.8 | null | [(198.1, None, None), (174.8, None, None), (156.5, None, None), (150.3, None, None), (149.7, None, None), (145.0, None, None), (134.6, None, None), (130.4, None, None), (129.8, None, None), (128.8, None, None), (128.3, None, None), (127.8, None, None), (126.8, None, None), (123.5, None, None), (122.5, None, None), (110... | 24 | 22 | 22 |
10.1002_adsc.202101031 | c1(N2C(=O)[C@]3(Cc4cc(Cl)ccc4C3=O)c3ccccc32)ccccc1 | 48 | 48 | [0.14967859 0.09277345 0.28113062 0.17226564] | [0.14802163 0.21328126 0.84781045 0.47890626] | 1H NMR | 500 MHz | CDCl3 | 7.79 (d, J = 8.0 Hz, 1H), 7.66 (s, 1H), 7.56 (t, J = 7.5 Hz, 2H), 7.43-7.52 (m, 4H), 7.28-7.30 (m, 1H), 7.07 (t, J = 7.5 Hz, 1H), 6.99 (d, J = 7.5 Hz, 1H), 6.93 (d, J = 8.0 Hz, 1H), 3.94 (d, J = 17.5 Hz, 1H), 3.56 (d, J = 17.5 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 7.79, 7.79), ('s', [], '1H', 7.66, 7.66), ('t', ['7.5Hz'], '2H', 7.56, 7.56), ('m', [], '4H', 7.52, 7.43), ('m', [], '1H', 7.3, 7.28), ('t', ['7.5Hz'], '1H', 7.07, 7.07), ('d', ['7.5Hz'], '1H', 6.99, 6.99), ('d', ['8.0Hz'], '1H', 6.93, 6.93), ('d', ['17.5Hz'], '1H', 3.94, 3.94), ('d', ['17.5Hz']... | 14 | 11 | 14 |
10.1002_adsc.202101031 | c1(N2C(=O)[C@]3(Cc4cc(Cl)ccc4C3=O)c3ccccc32)ccccc1 | 48 | 48 | [0.14967859 0.09277345 0.28113062 0.17226564] | [0.14802163 0.21328126 0.84781045 0.47890626] | 13C NMR | 125 MHz | CDCl3 | 198.1, 173.9, 155.1, 144.8, 142.4, 134.2, 133.4, 129.6, 129.5, 129.1, 129.0, 128.3, 126.8, 126.6, 126.5, 123.5, 122.3, 110.0, 63.2, 37.3 | null | [(198.1, None, None), (173.9, None, None), (155.1, None, None), (144.8, None, None), (142.4, None, None), (134.2, None, None), (133.4, None, None), (129.6, None, None), (129.5, None, None), (129.1, None, None), (129.0, None, None), (128.3, None, None), (126.8, None, None), (126.6, None, None), (126.5, None, None), (123... | 22 | 20 | 20 |
10.1002_adsc.202101031 | c1ccc(N2c3c(cccc3)[C@@]3(C(=O)c4c(ccc(Br)c4)C3)C2=O)cc1 | 49 | 49 | [0.1502309 0.09033204 0.29079621 0.15478516] | [0.14802163 0.19492188 0.84836274 0.46015626] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 1.2 Hz, 1H), 7.79 (dd, J = 8.0 Hz, 1.6 Hz, 1H), 7.46-7.54 (m, 5H), 7.41 (t, J = 7.2 Hz, 1H), 7.22-7.26 (m, 1H), 7.03 (t, J = 7.2 Hz, 1H), 6.95 (d, J = 6.8 Hz, 1H), 6.89 (d, J = 7.6 Hz, 1H), 3.86 (d, J = 17.6 Hz, 1H), 3.48 (d, J = 17.6 Hz, 1H) | null | [('d', ['1.2Hz'], '1H', 7.94, 7.94), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.79, 7.79), ('m', [], '5H', 7.54, 7.46), ('t', ['7.2Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.26, 7.22), ('t', ['7.2Hz'], '1H', 7.03, 7.03), ('d', ['6.8Hz'], '1H', 6.95, 6.95), ('d', ['7.6Hz'], '1H', 6.89, 6.89), ('d', ['17.6Hz'], '1H', 3.86, 3.86)... | 14 | 11 | 14 |
10.1002_adsc.202101031 | c1ccc(N2c3c(cccc3)[C@@]3(C(=O)c4c(ccc(Br)c4)C3)C2=O)cc1 | 49 | 49 | [0.1502309 0.09033204 0.29079621 0.15478516] | [0.14802163 0.19492188 0.84836274 0.46015626] | 13C NMR | 125 MHz | CDCl3 | 198.0, 173.6, 152.1, 144.6, 138.2, 136.6, 134.0, 129.5, 129.3, 128.8, 128.17, 128.12, 127.9, 126.4, 123.3, 122.2, 122.1, 109.9, 63.3, 37.2 | null | [(198.0, None, None), (173.6, None, None), (152.1, None, None), (144.6, None, None), (138.2, None, None), (136.6, None, None), (134.0, None, None), (129.5, None, None), (129.3, None, None), (128.8, None, None), (128.17, None, None), (128.12, None, None), (127.9, None, None), (126.4, None, None), (123.3, None, None), (1... | 22 | 20 | 20 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)[C@@]2(Cc3ccccc3C2=O)c2cccnc21 | 49 | 49 | [0.15050707 0.47031252 0.2675988 0.53437504] | [0.14912627 0.54687504 0.84781045 0.58984379] | 1H NMR | 400 MHz | CDCl3 | 8.20 (dd, J = 5.2 Hz, 1.2 Hz, 1H), 7.78 (d, J = 7.6 Hz, 1H), 7.68 (t, J = 8.0 Hz, 1H), 7.59 (d, J = 7.6 Hz, 1H), 7.44 (t, J = 7.6 Hz, 1H), 7.11 (dd, J = 7.2 Hz, 1.6 Hz, 1H), 6.85 (dd, J = 7.6 Hz, 5.2 Hz, 1H), 3.79 (d, J = 17.2 Hz, 1H), 3.37 (d, J = 17.2 Hz, 1H), 1.81 (s, 9H) | null | [('dd', ['5.2Hz', '1.2Hz'], '1H', 8.2, 8.2), ('d', ['7.6Hz'], '1H', 7.78, 7.78), ('t', ['8.0Hz'], '1H', 7.68, 7.68), ('d', ['7.6Hz'], '1H', 7.59, 7.59), ('t', ['7.6Hz'], '1H', 7.44, 7.44), ('dd', ['7.2Hz', '1.6Hz'], '1H', 7.11, 7.11), ('dd', ['7.6Hz', '5.2Hz'], '1H', 6.85, 6.85), ('d', ['17.2Hz'], '1H', 3.79, 3.79), ('... | 18 | 9 | 18 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)[C@@]2(Cc3ccccc3C2=O)c2cccnc21 | 49 | 49 | [0.15050707 0.47031252 0.2675988 0.53437504] | [0.14912627 0.54687504 0.84781045 0.58984379] | 13C NMR | 125 MHz | CDCl3 | 199.0, 174.9, 160.1, 153.7, 146.7, 135.7, 134.7, 129.0, 128.2, 126.4, 125.5, 124.9, 117.6, 62.8, 59.1, 37.0, 28.7 | null | [(199.0, None, None), (174.9, None, None), (160.1, None, None), (153.7, None, None), (146.7, None, None), (135.7, None, None), (134.7, None, None), (129.0, None, None), (128.2, None, None), (126.4, None, None), (125.5, None, None), (124.9, None, None), (117.6, None, None), (62.8, None, None), (59.1, None, None), (37.0,... | 19 | 17 | 17 |
10.1002_adsc.202101031 | C[Si](C)(C)CCOCN1c2c(cccn2)[C@]2(C(=O)c3c(cccc3)C2)C1=O | 50 | 50 | [0.1502309 0.09121094 0.26787497 0.15449219] | [0.14857395 0.16777345 0.84615348 0.21035158] | 1H NMR | 400 MHz | CDCl3 | 8.28 (dd, J = 5.2 Hz, 1.6 Hz, 1H), 7.81 (d, J = 7.6 Hz, 1H), 7.72 (t, J = 7.2 Hz, 1H), 7.62 (d, J = 7.6 Hz, 1H), 7.48 (t, J = 7.6 Hz, 1H), 7.21 (dd, J = 7.2 Hz, 1.6 Hz, 1H), 6.95 (dd, J = 7.6 Hz, 5.2 Hz, 1H), 5.25-5.44 (m, 2H), 3.86 (d, J = 17.2 Hz, 1H), 3.66-3.80 (m, 2H), 3.46 (d, J = 17.2 Hz, 1H), 1.01 (t, J = 8.0 Hz... | null | [('dd', ['5.2Hz', '1.6Hz'], '1H', 8.28, 8.28), ('d', ['7.6Hz'], '1H', 7.81, 7.81), ('t', ['7.2Hz'], '1H', 7.72, 7.72), ('d', ['7.6Hz'], '1H', 7.62, 7.62), ('t', ['7.6Hz'], '1H', 7.48, 7.48), ('dd', ['7.2Hz', '1.6Hz'], '1H', 7.21, 7.21), ('dd', ['7.6Hz', '5.2Hz'], '1H', 6.95, 6.95), ('m', [], '2H', 5.44, 5.25), ('d', ['... | 24 | 12 | 24 |
10.1002_adsc.202101031 | C[Si](C)(C)CCOCN1c2c(cccn2)[C@]2(C(=O)c3c(cccc3)C2)C1=O | 50 | 50 | [0.1502309 0.09121094 0.26787497 0.15449219] | [0.14857395 0.16777345 0.84615348 0.21035158] | 13C NMR | 100 MHz | CDCl3 | 199.3, 175.6, 158.0, 154.1, 148.7, 136.7, 135.4, 130.7, 129.1, 127.3, 126.3, 125.1, 119.6, 69.0, 67.5, 63.2, 37.8, 18.5,-0.6 | null | [(199.3, None, None), (175.6, None, None), (158.0, None, None), (154.1, None, None), (148.7, None, None), (136.7, None, None), (135.4, None, None), (130.7, None, None), (129.1, None, None), (127.3, None, None), (126.3, None, None), (125.1, None, None), (119.6, None, None), (69.0, None, None), (67.5, None, None), (63.2,... | 21 | 19 | 19 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)[C@@]2(Cc3cc(Cl)ccc3C2=O)c2cccnc21 | 50 | 50 | [0.14995474 0.52812503 0.27671208 0.60703127] | [0.14857395 0.67656253 0.84836274 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 8.21 (dd, J = 5.2 Hz, 1.6 Hz, 1H), 7.71 (d, J = 8.2 Hz, 1H), 7.60 (s, 1H), 7.43 (dd, J = 8.4 Hz, 1.6 Hz, 1H), 7.12 (dd, J = 7.2 Hz, 1.6 Hz, 1H), 6.87 (dd, J = 7.2 Hz, 5.2 Hz, 1H), 3.77 (d, J = 17.2 Hz, 1H), 3.35 (d, J = 17.2 Hz, 1H), 1.80 (s, 9H) | null | [('dd', ['5.2Hz', '1.6Hz'], '1H', 8.21, 8.21), ('d', ['8.2Hz'], '1H', 7.71, 7.71), ('s', [], '1H', 7.6, 7.6), ('dd', ['8.4Hz', '1.6Hz'], '1H', 7.43, 7.43), ('dd', ['7.2Hz', '1.6Hz'], '1H', 7.12, 7.12), ('dd', ['7.2Hz', '5.2Hz'], '1H', 6.87, 6.87), ('d', ['17.2Hz'], '1H', 3.77, 3.77), ('d', ['17.2Hz'], '1H', 3.35, 3.35)... | 17 | 8 | 17 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)[C@@]2(Cc3ncc(Cl)cc3C2=O)c2cccnc21 | 51 | 51 | [0.14995474 0.14433595 0.29659558 0.21328126] | [0.14912627 0.22304689 0.76772413 0.26601564] | 1H NMR | 400 MHz | CDCl3 | 8.85 (d, J = 2.0 Hz, 1H), 8.24 (dd, J = 5.2 Hz, 1.6 Hz, 1H), 8.01 (d, J = 2.4 Hz, 1H), 7.17 (dd, J = 7.6 Hz, 1.6 Hz, 1H), 6.91 (dd, J = 7.6 Hz, 1.6 Hz, 1H), 3.87 (d, J = 18.0 Hz, 1H), 3.47 (d, J = 18.0 Hz, 1H), 1.80 (s, 9H) | null | [('d', ['2.0Hz'], '1H', 8.85, 8.85), ('dd', ['5.2Hz', '1.6Hz'], '1H', 8.24, 8.24), ('d', ['2.4Hz'], '1H', 8.01, 8.01), ('dd', ['7.6Hz', '1.6Hz'], '1H', 7.17, 7.17), ('dd', ['7.6Hz', '1.6Hz'], '1H', 6.91, 6.91), ('d', ['18.0Hz'], '1H', 3.87, 3.87), ('d', ['18.0Hz'], '1H', 3.47, 3.47), ('s', [], '9H', 1.8, 1.8)] | 16 | 7 | 16 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)[C@@]2(Cc3ncc(Cl)cc3C2=O)c2cccnc21 | 51 | 51 | [0.14995474 0.14433595 0.29659558 0.21328126] | [0.14912627 0.22304689 0.76772413 0.26601564] | 13C NMR | 100 MHz | CDCl3 | 196.5, 173.9, 170.6, 160.1, 155.4, 147.3, 132.5, 132.3, 129.3, 129.1, 123.6, 117.8, 63.4, 59.4, 39.0, 28.6 | null | [(196.5, None, None), (173.9, None, None), (170.6, None, None), (160.1, None, None), (155.4, None, None), (147.3, None, None), (132.5, None, None), (132.3, None, None), (129.3, None, None), (129.1, None, None), (123.6, None, None), (117.8, None, None), (63.4, None, None), (59.4, None, None), (39.0, None, None), (28.6, ... | 18 | 16 | 16 |
10.1002_adsc.202101031 | O=C1c2ccccc2C[C@]12C(=O)Nc1ccccc12 | 52 | 52 | [0.15050707 0.0932129 0.27091271 0.14941407] | [0.14691699 0.16679689 0.84836274 0.43164066] | 1H NMR | 400 MHz | CDCl3 | 9.05 (br, 1H), 7.83 (d, J = 7.6 Hz, 1H), 7.70 (t, J = 7.6 Hz, 1H), 7.62 (d, J = 7.6 Hz, 1H), 7.46 (t, J = 7.6 Hz, 1H), 7.20 (t, J = 7.6 Hz, 1H), 6.86-6.97 (m, 3H), 3.86 (d, J = 17.2 Hz, 1H), 3.47 (d, J = 17.6 Hz, 1H) | null | [('br', [], '1H', 9.05, 9.05), ('d', ['7.6Hz'], '1H', 7.83, 7.83), ('t', ['7.6Hz'], '1H', 7.7, 7.7), ('d', ['7.6Hz'], '1H', 7.62, 7.62), ('t', ['7.6Hz'], '1H', 7.46, 7.46), ('t', ['7.6Hz'], '1H', 7.2, 7.2), ('m', [], '3H', 6.97, 6.86), ('d', ['17.2Hz'], '1H', 3.86, 3.86), ('d', ['17.6Hz'], '1H', 3.47, 3.47)] | 11 | 10 | 11 |
10.1002_adsc.202101031 | O=C1c2ccccc2C[C@]12C(=O)Nc1ccccc12 | 52 | 52 | [0.15050707 0.0932129 0.27091271 0.14941407] | [0.14691699 0.16679689 0.84836274 0.43164066] | 13C NMR | 125 MHz | CDCl3 | 199.7, 177.3, 153.8, 142.0, 135.7 135.0, 130.7, 128.9, 128.2, 126.6, 125.5, 122.9, 122.3, 110.5, 63.5, 37.5 | null | [(199.7, None, None), (135.7, None, None), (177.3, None, None), (153.8, None, None), (142.0, None, None), (135.0, None, None), (130.7, None, None), (128.9, None, None), (128.2, None, None), (126.6, None, None), (125.5, None, None), (122.9, None, None), (122.3, None, None), (110.5, None, None), (63.5, None, None), (37.5... | 16 | 16 | 16 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)[C@@]2(Cc3ccc(Cl)cc3C2)c2cccnc21 | 52 | 52 | [0.14940243 0.72265632 0.27698822 0.80234381] | [0.14912627 0.81640632 0.83731635 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 8.15 (dd, J = 5.2 Hz, 2.0 Hz, 1H), 7.15-7.23 (m, 3H), 7.01 (dd, J = 7.2 Hz, 1.6 Hz, 1H), 6.76 (dd, J = 7.2 Hz, 5.2 Hz, 1H), 3.55 (t, J = 14.4 Hz, 2H), 2.97 (dd, J = 16.0 Hz, 5.6 Hz, 2H), 1.81 (s, 9H) | null | [('dd', ['5.2Hz', '2.0Hz'], '1H', 8.15, 8.15), ('m', [], '3H', 7.23, 7.15), ('dd', ['7.2Hz', '1.6Hz'], '1H', 7.01, 7.01), ('dd', ['7.2Hz', '5.2Hz'], '1H', 6.76, 6.76), ('t', ['14.4Hz'], '2H', 3.55, 3.55), ('dd', ['16.0Hz', '5.6Hz'], '2H', 2.97, 2.97), ('s', [], '9H', 1.81, 1.81)] | 19 | 9 | 19 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)[C@@]2(Cc3ccc(Cl)cc3C2)c2cccnc21 | 52 | 52 | [0.14940243 0.72265632 0.27698822 0.80234381] | [0.14912627 0.81640632 0.83731635 0.85859379] | 13C NMR | 125 MHz | CDCl3 | 179.6, 157.7, 146.2, 143.0, 139.5, 132.8, 130.1, 128.1, 127.3, 125.5, 124.8, 117.6, 58.7, 54.1, 43.8, 43.4, 28.9 | null | [(179.6, None, None), (157.7, None, None), (146.2, None, None), (143.0, None, None), (139.5, None, None), (132.8, None, None), (130.1, None, None), (128.1, None, None), (127.3, None, None), (125.5, None, None), (124.8, None, None), (117.6, None, None), (58.7, None, None), (54.1, None, None), (43.8, None, None), (43.4, ... | 19 | 17 | 17 |
10.1002_asia.202300623 | O=c1cc2c(cc1=O)c1ccccc1c1cc(=O)c(=O)cc1c1ccccc21 | 2 | 2 | [0.75004991 0.20898439 0.87597871 0.27382814] | [0.11985333 0.34101563 0.64952773 0.35585939] | 1H NMR | not_known | DMSO-d6 | 7.40-7.38 (m, 4H), 7.24-7.22 (m, 4H), 6.26 (s, 4H) | null | [('m', [], '4H', 7.4, 7.38), ('m', [], '4H', 7.24, 7.22), ('s', [], '4H', 6.26, 6.26)] | 12 | 3 | 12 |
10.1002_asia.202300623 | O=c1cc2c(cc1=O)c1ccccc1c1cc(=O)c(=O)cc1c1ccccc21 | 2 | 2 | [0.75004991 0.20898439 0.87597871 0.27382814] | [0.11985333 0.34101563 0.64952773 0.35585939] | 13C NMR | not_known | DMSO-d6 | 179.1, 151.5, 135.8, 129.7, 129.2, 127.6 | null | [(179.1, None, None), (151.5, None, None), (135.8, None, None), (129.7, None, None), (129.2, None, None), (127.6, None, None)] | 24 | 6 | 6 |
10.1002_asia.202300623 | C1C=CC2C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C3N=C4C=C5C=CC6=CC7N=C8C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C9C=CC=CC9=C(C#C[Si](C(C)C)(C(C)C)C(C)C)C8=NC=7C=C6C=CC5=CC4=NC3=C(C#C[Si](C(C)C)(C(C)C)C(C)C)C=2C=1 | 5 | 5 | [0.11930102 0.09472657 0.37889118 0.19316407] | [0.11764406 0.20625001 0.87874031 0.47187504] | 13C NMR | 400MHz | CDCl3 | 143.5, 141.7, 140.1, 135.4, 133.3, 129.7, 128.0, 127.8, 121.0, 108.1, 103.0, 19.1, 11.7 | null | [(143.5, None, None), (141.7, None, None), (140.1, None, None), (135.4, None, None), (133.3, None, None), (129.7, None, None), (128.0, None, None), (127.8, None, None), (121.0, None, None), (108.1, None, None), (103.0, None, None), (19.1, None, None), (11.7, None, None)] | 80 | 13 | 13 |
10.1002_asia.202300623 | [Si](C#Cc1c2ccccc2c(C#C[Si](CC)(CC)CC)c2nc3cc4c(cc3nc12)/C=C\c1cc2nc3c(C#C[Si](CC)(CC)CC)c5ccccc5c(C#C[Si](CC)(CC)CC)c3nc2cc1/C=C\4)(CC)(CC)CC | 5 | 5 | [0.12040566 0.50117192 0.37889118 0.59960941] | [0.11819637 0.61250004 0.88039733 0.87968753] | 1H NMR | not_known | CDCl3 | 8.68-8.66 (m, 4H), 8.10 (s, 4H), 7.63-7.60 (m, 4H), 7.32 (s, 4H), 1.27-1.23 (m, 36H), 0.92-0.86 (m, 24H) | null | [('m', [], '4H', 8.68, 8.66), ('s', [], '4H', 8.1, 8.1), ('m', [], '4H', 7.63, 7.6), ('s', [], '4H', 7.32, 7.32), ('m', [], '36H', 1.27, 1.23), ('m', [], '24H', 0.92, 0.86)] | 76 | 6 | 76 |
10.1002_asia.202300623 | [Si](C#Cc1c2ccccc2c(C#C[Si](CC)(CC)CC)c2nc3cc4c(cc3nc12)/C=C\c1cc2nc3c(C#C[Si](CC)(CC)CC)c5ccccc5c(C#C[Si](CC)(CC)CC)c3nc2cc1/C=C\4)(CC)(CC)CC | 5 | 5 | [0.12040566 0.50117192 0.37889118 0.59960941] | [0.11819637 0.61250004 0.88039733 0.87968753] | 13C NMR | not_known | CDCl3 | 143.4, 141.4, 140.2, 135.5, 133.3, 129.6, 128.2, 127.8, 120.8, 109.1, 102.1, 8.0, 4.8 | null | [(143.4, None, None), (141.4, None, None), (140.2, None, None), (135.5, None, None), (133.3, None, None), (129.6, None, None), (128.2, None, None), (127.8, None, None), (120.8, None, None), (109.1, None, None), (102.1, None, None), (8.0, None, None), (4.8, None, None)] | 68 | 13 | 13 |
10.1021_ol4028072 | CCOC(=O)/C=C/c1ccccc1C#Cc1ccccc1 | 2 | 2 | [0.40132092 0.43593751 0.56881437 0.53359376] | [0.114979 0.53789065 0.8557091 0.64960942] | 1H NMR | 400 MHz | CDCl3 | 8.33 (1H, d, J = 16.0 Hz), 7.66-7.56 (4H, m), 7.39-7.33 (5H, m), 6.58 (1H, d, J = 16.0 Hz), 4.30 (2H, q, J = 7.1 Hz), 1.37 (3H, t, J = 7.1 Hz) | null | [('d', ['16.0Hz'], '1H', 8.33, 8.33), ('m', [], '4H', 7.66, 7.56), ('m', [], '5H', 7.39, 7.33), ('d', ['16.0Hz'], '1H', 6.58, 6.58), ('q', ['7.1Hz'], '2H', 4.3, 4.3), ('t', ['7.1Hz'], '3H', 1.37, 1.37)] | 16 | 11 | 16 |
10.1021_ol4028072 | CCOC(=O)/C=C/c1ccccc1C#Cc1ccccc1 | 2 | 2 | [0.40132092 0.43593751 0.56881437 0.53359376] | [0.114979 0.53789065 0.8557091 0.64960942] | 13C NMR | 100 MHz | CDCl3 | 167.0, 142.6, 135.9, 132.9, 131.8, 129.8, 128.8, 128.7, 128.6, 126.4, 124.2, 123.0, 120.0, 95.7, 87.2, 60.7, 14.5 | null | [(167.0, None, None), (142.6, None, None), (135.9, None, None), (132.9, None, None), (131.8, None, None), (129.8, None, None), (128.8, None, None), (128.7, None, None), (128.6, None, None), (126.4, None, None), (124.2, None, None), (123.0, None, None), (120.0, None, None), (95.7, None, None), (87.2, None, None), (60.7,... | 19 | 17 | 17 |
10.1021_ol4028072 | CCOC(=O)/C=C/c1ccccc1C#Cc1ccc(OC)cc1 | 3 | 3 | [0.40629598 0.23593752 0.56549765 0.32226562] | [0.11608456 0.3308594 0.85460354 0.45546876] | 1H NMR | 400 MHz | CDCl3 | 8.31 (1H, d, J = 16.0 Hz), 7.64-7.62 (1H, m), 7.55-7.53 (2H, m), 7.53 (1H, d, J = 8.9 Hz), 7.35-7.23 (2H, m), 6.89 (2H, d, J = 8.8 Hz), 6.56 (1H, d, J=16.0), 4.29 (2H, q, J = 7.1 Hz), 3.81(3H, s), 1.36 (3H, t, J = 7.1 Hz) | null | [('d', ['16.0Hz'], '1H', 8.31, 8.31), ('m', [], '1H', 7.64, 7.62), ('m', [], '2H', 7.55, 7.53), ('d', ['8.9Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.35, 7.23), ('d', ['8.8Hz'], '2H', 6.89, 6.89), ('d', "['16.0Hz']", '1H', 6.56, 6.56), ('q', ['7.1Hz'], '2H', 4.29, 4.29), ('s', [], '3H', 3.81, 3.81), ('t', ['7.1Hz'], '3... | 18 | 11 | 18 |
10.1021_ol4028072 | CCOC(=O)/C=C/c1ccccc1C#Cc1ccc(OC)cc1 | 3 | 3 | [0.40629598 0.23593752 0.56549765 0.32226562] | [0.11608456 0.3308594 0.85460354 0.45546876] | 13C NMR | 100 MHz | CDCl3 | 166.9, 160.0, 142.6, 135.5, 133.1, 132.5, 129.7, 128.2, 126.2, 119.6, 115.0, 114.1, 95.8, 86.0, 60.5, 55.3, 14.4 | null | [(166.9, None, None), (160.0, None, None), (142.6, None, None), (135.5, None, None), (133.1, None, None), (132.5, None, None), (129.7, None, None), (128.2, None, None), (126.2, None, None), (119.6, None, None), (115.0, None, None), (114.1, None, None), (95.8, None, None), (86.0, None, None), (60.5, None, None), (55.3, ... | 20 | 18 | 17 |
10.1021_ol4028072 | C(#Cc1ccccc1/C=C/C(=O)OCC)[Si](C)(C)C | 4 | 4 | [0.41292937 0.68320318 0.54946694 0.75585945] | [0.11442621 0.76796876 0.85515629 0.84609376] | 1H NMR | 400 MHz | CDCl3 | 8.16 (1H, d, J = 16.1Hz), 7.60-7.58 (1H, m), 7.51-7.46 (1H, m), 7.33-7.27 (2H, m), 6.54 (1H, d, J = 16.1), 4.27 (2H, q, J = 7.1 Hz), 1.34 (3H, t, J = 7.1 Hz), 0.29 (9H, s) | null | [('d', ['16.1Hz'], '1H', 8.16, 8.16), ('m', [], '1H', 7.6, 7.58), ('m', [], '1H', 7.51, 7.46), ('m', [], '2H', 7.33, 7.27), ('d', "['16.1Hz']", '1H', 6.54, 6.54), ('q', ['7.1Hz'], '2H', 4.27, 4.27), ('t', ['7.1Hz'], '3H', 1.34, 1.34), ('s', [], '9H', 0.29, 0.29)] | 20 | 9 | 20 |
10.1021_ol4028072 | C(#Cc1ccccc1/C=C/C(=O)OCC)[Si](C)(C)C | 4 | 4 | [0.41292937 0.68320318 0.54946694 0.75585945] | [0.11442621 0.76796876 0.85515629 0.84609376] | 13C NMR | 100 MHz | CDCl3 | 167.0, 142.5, 136.4, 133.2, 129.7, 128.9, 126.4, 123.9, 120.2, 102.7, 101.3, 60.7, 14.5, 0.0 | null | [(167.0, None, None), (142.5, None, None), (136.4, None, None), (133.2, None, None), (129.7, None, None), (128.9, None, None), (126.4, None, None), (123.9, None, None), (120.2, None, None), (102.7, None, None), (101.3, None, None), (60.7, None, None), (14.5, None, None), (0.0, None, None)] | 16 | 14 | 14 |
10.1021_ol4028072 | CN(C)C(=O)/C=C/c1ccccc1C#Cc1ccccc1 | 5 | 5 | [0.40242648 0.19843751 0.54615022 0.29218751] | [0.11663735 0.30507814 0.85460354 0.4136719 ] | 1H NMR | 400 MHz | CDCl3 | 8.17 (1H, d, J = 15.6 Hz), 7.62-7.56 (4H, m), 7.5-7.30 (5H, m), 7.08 (1H, d, J = 15.5Hz), 3.13 (3H, s), 3.07(3H,s) | null | [('d', ['15.6Hz'], '1H', 8.17, 8.17), ('m', [], '4H', 7.62, 7.56), ('m', [], '5H', 7.5, 7.3), ('d', ['15.5Hz'], '1H', 7.08, 7.08), ('s', [], '3H', 3.13, 3.13), ('s', [], '3H', 3.07, 3.07)] | 17 | 10 | 17 |
10.1021_ol4028072 | CN(C)C(=O)/C=C/c1ccccc1C#Cc1ccccc1 | 5 | 5 | [0.40242648 0.19843751 0.54615022 0.29218751] | [0.11663735 0.30507814 0.85460354 0.4136719 ] | 13C NMR | 100 MHz | CDCl3 | 166.7, 140.2, 136.7, 133.0, 131.7, 128.9, 128.5, 128.4, 128.4, 126.6, 123.4, 123.0, 119.6, 95.2, 87.4, 37.5, 35.9 | null | [(166.7, None, None), (140.2, None, None), (136.7, None, None), (133.0, None, None), (131.7, None, None), (128.9, None, None), (128.5, None, None), (128.4, None, None), (128.4, None, None), (126.6, None, None), (123.4, None, None), (123.0, None, None), (119.6, None, None), (95.2, None, None), (87.4, None, None), (37.5,... | 19 | 16 | 17 |
10.1021_ol4028072 | C#Cc1ccccc1/C=C/C(=O)OCC | 6 | 6 | [0.40408484 0.29003908 0.57157829 0.35644535] | [0.11663735 0.37265627 0.85460354 0.46796879] | 1H NMR | 400 MHz | CDCl3 | 8.17 (1H, d, J = 16.1 Hz), 7.62-7.60 (1H, m), 7.53-7.51 (1H, m), 7.36-7.28 (2H, m), 6.51 (1H, d, J = 16.1 Hz), 4.26 (2H, q, J = 7.1 Hz), 3.42 (1H, s), 1.33 (3H, t, J = 7.1 Hz) | null | [('d', ['16.1Hz'], '1H', 8.17, 8.17), ('m', [], '1H', 7.62, 7.6), ('m', [], '1H', 7.53, 7.51), ('m', [], '2H', 7.36, 7.28), ('d', ['16.1Hz'], '1H', 6.51, 6.51), ('q', ['7.1Hz'], '2H', 4.26, 4.26), ('s', [], '1H', 3.42, 3.42), ('t', ['7.1Hz'], '3H', 1.33, 1.33)] | 12 | 9 | 12 |
10.1021_ol4028072 | C(C(=O)OCC)C1C(c2ccc(C)cc2)=Cc2ccccc21 | 7 | 7 | [0.39800423 0.30937503 0.57600057 0.37500004] | [0.11608456 0.38183597 0.8557091 0.52578126] | 1H NMR | 600 MHz | CDCl3 | 7.45 (1H, d, J = 7.4 Hz), 7.43 (2H, d, J = 8.0 Hz), 7.38 (1H, d, J = 7.5 Hz), 7.29 (1H, t, J = 7.5 Hz), 7.23 (2H, d, J = 8.0 Hz), 7.18 (1H, dt, J = 7.4, 1.0 Hz), 7.05 (1H, s), 4.40 (1H, dd, J = 10.3, 3.5 Hz), 4.22-4.16 (2H, m), 2.91 (1H, dd, J = 16.1, 3.6 Hz), 2.39 (3H, m), 2.15 (1H, dd, J = 16.1, 5.6 Hz), 1.25 (3H, t,... | null | [('d', ['7.4Hz'], '1H', 7.45, 7.45), ('d', ['8.0Hz'], '2H', 7.43, 7.43), ('d', ['7.5Hz'], '1H', 7.38, 7.38), ('t', ['7.5Hz'], '1H', 7.29, 7.29), ('d', ['8.0Hz'], '2H', 7.23, 7.23), ('dt', ['7.4Hz', '1.0Hz'], '1H', 7.18, 7.18), ('s', [], '1H', 7.05, 7.05), ('dd', ['10.3Hz', '3.5Hz'], '1H', 4.4, 4.4), ('m', [], '2H', 4.2... | 20 | 12 | 20 |
10.1021_ol4028072 | C(C(=O)OCC)C1C(c2ccc(C)cc2)=Cc2ccccc21 | 7 | 7 | [0.39800423 0.30937503 0.57600057 0.37500004] | [0.11608456 0.38183597 0.8557091 0.52578126] | 13C NMR | 150 MHz | CDCl3 | 172.8,150.0, 127.1, 143.9, 137.6, 132.0, 129.5, 127.2, 126.8, 126.3, 125.0, 123.4, 121.1, 60.7, 45.4, 36.9, 21.3, 14.2 | null | [(172.8, None, None), (150.0, None, None), (127.1, None, None), (143.9, None, None), (137.6, None, None), (132.0, None, None), (129.5, None, None), (127.2, None, None), (126.8, None, None), (126.3, None, None), (125.0, None, None), (123.4, None, None), (121.1, None, None), (60.7, None, None), (45.4, None, None), (36.9,... | 20 | 18 | 18 |
10.1021_ol4028072 | C(C(=O)OCC)C1C(c2ccc(OC)cc2)=Cc2ccccc21 | 7 | 7 | [0.38750133 0.57187502 0.58982016 0.63750003] | [0.11608456 0.64453125 0.85681465 0.78671881] | 13C NMR | 150 MHz | CDCl3 | 172.8, 159.3, 149.7, 147.0, 144.0, 128.1, 127.6, 127.2, 125.4, 124.8, 123.4, 120.9, 114.3, 60.7, 55.4, 45.4, 37.1, 14.2 | null | [(172.8, None, None), (159.3, None, None), (149.7, None, None), (147.0, None, None), (144.0, None, None), (128.1, None, None), (127.6, None, None), (127.2, None, None), (125.4, None, None), (124.8, None, None), (123.4, None, None), (120.9, None, None), (114.3, None, None), (60.7, None, None), (55.4, None, None), (45.4,... | 20 | 18 | 18 |
10.1021_ol4028072 | C(C(=O)OCC)C1C(c2ccccn2)=Cc2ccccc21 | 8 | 8 | [0.41624607 0.13281251 0.56770881 0.20000001] | [0.11663735 0.21171876 0.8557091 0.35468751] | 13C NMR | 150 MHz | CDCl3 | 172.8, 153.9, 149.7, 149.4, 148.12, 143.4, 136.6, 130.8, 127.4, 126.2, 123.8, 122.2, 122.0, 121.4, 60.7, 45.9, 36.7, 13.8 | null | [(172.8, None, None), (153.9, None, None), (149.7, None, None), (149.4, None, None), (148.12, None, None), (143.4, None, None), (136.6, None, None), (130.8, None, None), (127.4, None, None), (126.2, None, None), (123.8, None, None), (122.2, None, None), (122.0, None, None), (121.4, None, None), (60.7, None, None), (45.... | 18 | 18 | 18 |
10.1021_ol4028072 | C(C(=O)OCC)C1C(CCCC)=Cc2ccccc21 | 8 | 8 | [0.41016546 0.64687501 0.56770881 0.72812506] | [0.11663735 0.73437507 0.8557091 0.86093756] | 13C NMR | 150 MHz | CDCl3 | 172.8, 153.2, 146.6, 144.5, 127.1, 126.1, 124.2, 123.2, 120.3, 60.8, 47.4, 36.0, 30.9, 29.1, 22.8, 14.4, 14.16 | null | [(172.8, None, None), (153.2, None, None), (146.6, None, None), (144.5, None, None), (127.1, None, None), (126.1, None, None), (124.2, None, None), (123.2, None, None), (120.3, None, None), (60.8, None, None), (47.4, None, None), (36.0, None, None), (30.9, None, None), (29.1, None, None), (22.8, None, None), (14.4, Non... | 17 | 17 | 17 |
10.1021_ol4028072 | CN(C)C(=O)CC1C(c2ccccc2)=Cc2ccccc21 | 9 | 9 | [0.40132092 0.40078126 0.56770881 0.50546877] | [0.11608456 0.51171879 0.8557091 0.63984379] | 13C NMR | 150 MHz | CDCl3 | 172.0, 151.0, 148.5, 143.8, 135.2, 129.0, 127.8, 127.3, 127.2, 127.1, 125.4, 124.2, 121.3, 45.8, 37.5, 36.0, 35.8 | null | [(172.0, None, None), (151.0, None, None), (148.5, None, None), (143.8, None, None), (135.2, None, None), (129.0, None, None), (127.8, None, None), (127.3, None, None), (127.2, None, None), (127.1, None, None), (125.4, None, None), (124.2, None, None), (121.3, None, None), (45.8, None, None), (37.5, None, None), (36.0,... | 19 | 16 | 17 |
10.1021_ol4028072 | C(#N)CC1C(c2ccccc2)=Cc2ccccc21 | 9 | 9 | [0.40353206 0.68281254 0.57213109 0.75625001] | [0.11608456 0.76562507 0.85460354 0.84531256] | 13C NMR | 150 MHz | CDCl3 | 148.0, 144.7, 143.9, 134.2, 129.3, 128.8, 128.5, 128.4, 126.9, 126.0, 123.7, 122.0, 44.7, 20.8 | null | [(148.0, None, None), (144.7, None, None), (143.9, None, None), (134.2, None, None), (129.3, None, None), (128.8, None, None), (128.5, None, None), (128.4, None, None), (126.9, None, None), (126.0, None, None), (123.7, None, None), (122.0, None, None), (44.7, None, None), (20.8, None, None)] | 17 | 15 | 14 |
10.1021_ol4028072 | CC(=O)/C=C/c1ccccc1/C=C\c1ccccc1 | 10 | 10 | [0.40353206 0.72226568 0.58484507 0.79648443] | [0.11553178 0.80859382 0.85460354 0.87109382] | 13C NMR | 100 MHz | CDCl3 | 198.8, 142.0, 138.9, 136.4, 133.1, 132.8, 130.4, 129.2, 129.0, 128.5, 128.4, 128.0, 127.9, 127.7, 127.7, 27.2 | null | [(198.8, None, None), (142.0, None, None), (138.9, None, None), (136.4, None, None), (133.1, None, None), (132.8, None, None), (130.4, None, None), (129.2, None, None), (129.0, None, None), (128.5, None, None), (128.4, None, None), (128.0, None, None), (127.9, None, None), (127.7, None, None), (127.7, None, None), (27.... | 18 | 16 | 16 |
10.1021_ol4028072 | C(C(=O)OCC)C1C(CCCC)=C(I)c2ccccc21 | 11 | 11 | [0.4123766 0.53671877 0.56881437 0.61171876] | [0.11608456 0.63203129 0.8557091 0.77578126] | 13C NMR | 150 MHz | CDCl3 | 172.2, 155.1, 145.1, 144.7, 127.6, 125.9, 122.9, 122.1, 94.8, 61.0, 47.5, 35.8, 31.3, 31.0, 22.8, 14.4, 14.1 | null | [(172.2, None, None), (155.1, None, None), (145.1, None, None), (144.7, None, None), (127.6, None, None), (125.9, None, None), (122.9, None, None), (122.1, None, None), (94.8, None, None), (61.0, None, None), (47.5, None, None), (35.8, None, None), (31.3, None, None), (31.0, None, None), (22.8, None, None), (14.4, None... | 17 | 17 | 17 |
10.1021_ol4028072 | O(C)c1ccc(/C=C/C(C)=O)c(Br)c1OCCBr | 12 | 12 | [0.39192361 0.13652345 0.56660326 0.22324219] | [0.11719013 0.23203125 0.8557091 0.34375004] | 1H NMR | 400 MHz | CDCl3 | 7.83 (1H, d, J = 16.2Hz), 7.38 (1H, d, J = 8.8 Hz), 6.88 (1H, d, J = 8.8 Hz), 6.50 (1H, d, J = 16.2 Hz), 4.27 (2H, t, J = 6.6 Hz), 3.88 (3H, s), 3.65 (2H, t, J = 6.6 Hz), 2.37 (3H, s) | null | [('d', ['16.2Hz'], '1H', 7.83, 7.83), ('d', ['8.8Hz'], '1H', 7.38, 7.38), ('d', ['8.8Hz'], '1H', 6.88, 6.88), ('d', ['16.2Hz'], '1H', 6.5, 6.5), ('t', ['6.6Hz'], '2H', 4.27, 4.27), ('s', [], '3H', 3.88, 3.88), ('t', ['6.6Hz'], '2H', 3.65, 3.65), ('s', [], '3H', 2.37, 2.37)] | 14 | 8 | 14 |
10.1021_ol4028072 | O(C)c1ccc(/C=C/C(C)=O)c(Br)c1OCCBr | 12 | 12 | [0.39192361 0.13652345 0.56660326 0.22324219] | [0.11719013 0.23203125 0.8557091 0.34375004] | 13C NMR | 100 MHz | CDCl3 | 198.4, 154.8, 145.3, 142.0, 128.4, 127.8, 123.7, 121.7, 111.6, 72.6, 56.3, 29.6, 27.2 | null | [(198.4, None, None), (154.8, None, None), (145.3, None, None), (142.0, None, None), (128.4, None, None), (127.8, None, None), (123.7, None, None), (121.7, None, None), (111.6, None, None), (72.6, None, None), (56.3, None, None), (29.6, None, None), (27.2, None, None)] | 13 | 13 | 13 |
10.1021_ol4028072 | COc1ccc(/C=C/C(C)=O)c(C#Cc2ccccc2)c1OCCBr | 12 | 12 | [0.39192361 0.38613283 0.56549765 0.47343753] | [0.11663735 0.48359379 0.8557091 0.61093756] | 13C NMR | 100 MHz | CDCl3 | 198.7, 154.1, 148.9, 141.5, 131.7, 129.2, 129.1, 128.8, 127.4, 123.1, 123.0, 119.9, 112.8, 100.3, 83.1, 73.1, 56.2, 29.9, 27.1 | null | [(198.7, None, None), (154.1, None, None), (148.9, None, None), (141.5, None, None), (131.7, None, None), (129.2, None, None), (129.1, None, None), (128.8, None, None), (127.4, None, None), (123.1, None, None), (123.0, None, None), (119.9, None, None), (112.8, None, None), (100.3, None, None), (83.1, None, None), (73.1... | 21 | 19 | 19 |
10.1021_ol4028072 | O(C)c1ccc2c3c1OCCC3=C(c1ccccc1)C2CC(C)=O | 13 | 13 | [0.38860689 0.21640625 0.5887146 0.32187502] | [0.11608456 0.34628908 0.8557091 0.48984377] | 13C NMR | 150 MHz | CDCl3 | 208.1, 146.5, 140.6, 139.7, 138.4, 135.1, 132.5, 129.3, 129.0, 128.2, 127.0, 116.6, 110.0, 67.5, 56.5, 46.0, 45.7, 30.9 | null | [(208.1, None, None), (146.5, None, None), (140.6, None, None), (139.7, None, None), (138.4, None, None), (135.1, None, None), (132.5, None, None), (129.3, None, None), (129.0, None, None), (128.2, None, None), (127.0, None, None), (116.6, None, None), (110.0, None, None), (67.5, None, None), (56.5, None, None), (46.0,... | 21 | 19 | 18 |
10.1002_chem.202400430 | O=C(O)CCCOCCCCCl | 1 | 1 | [0.40816413 0.12246094 0.58656333 0.14960938] | [0.11764406 0.1725586 0.87818797 0.35312502] | 1H NMR | 400 MHz | DMSO-d6 | 1.40 (s, 2H), 1.54-1.64 (m, 2H), 1.66-1.80 (m, 4H), 2.24 (t, J = 7.4 Hz, 2H), 3.34-3.39 (m, 2H), 3.64 (t, J = 6.6 Hz, 2H), 12.06 (s, 1H) | null | [('s', [], '2H', 1.4, 1.4), ('m', [], '2H', 1.64, 1.54), ('m', [], '4H', 1.8, 1.66), ('t', ['7.4Hz'], '2H', 2.24, 2.24), ('m', [], '2H', 3.39, 3.34), ('t', ['6.6Hz'], '2H', 3.64, 3.64), ('s', [], '1H', 12.06, 12.06)] | 15 | 8 | 15 |
10.1002_chem.202400430 | O=C(O)CCCOCCCCCl | 1 | 1 | [0.40816413 0.12246094 0.58656333 0.14960938] | [0.11764406 0.1725586 0.87818797 0.35312502] | 13C NMR | 101 MHz | DMSO-d6 | 24.88, 26.72, 29.29, 30.60, 45.57, 69.18, 69.30, 174.61 | null | [(24.88, None, None), (26.72, None, None), (29.29, None, None), (30.6, None, None), (45.57, None, None), (69.18, None, None), (69.3, None, None), (174.61, None, None)] | 8 | 8 | 8 |
10.1002_chem.202400430 | CS(=O)(=O)OCCOCCCl | 1 | 1 | [0.42804762 0.74921879 0.56833678 0.77578126] | [0.11819637 0.79843756 0.88039733 0.85781251] | 1H NMR | 400 MHz | CDCl3 | 3.06 (s, 3H), 3.58-3.66 (m, 2H), 3.71-3.81 (m, 4H), 4.33-4.40 (m, 2H) | null | [('s', [], '3H', 3.06, 3.06), ('m', [], '2H', 3.66, 3.58), ('m', [], '4H', 3.81, 3.71), ('m', [], '2H', 4.4, 4.33)] | 11 | 5 | 11 |
10.1002_chem.202400430 | CS(=O)(=O)OCCOCCCl | 1 | 1 | [0.42804762 0.74921879 0.56833678 0.77578126] | [0.11819637 0.79843756 0.88039733 0.85781251] | 13C NMR | 101 MHz | CDCl3 | 37.79, 42.87, 69.03, 69.16, 71.42 | null | [(37.79, None, None), (42.87, None, None), (69.03, None, None), (69.16, None, None), (71.42, None, None)] | 5 | 5 | 5 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)COCCOCCN | 3 | 3 | [0.40319325 0.3980469 0.59374349 0.42539065] | [0.11819637 0.44882815 0.87818797 0.63007817] | 1H NMR | 400 MHz | CDCl3 | 1.47 (s, 9H), 2.88 (t, J = 5.2 Hz, 2H), 3.52 (t, J = 5.2 Hz, 2H), 3.64-3.68 (m, 2H), 3.68-3.74 (m, 2H), 4.02 (s, 2H) | none | [('s', [], '9H', 1.47, 1.47), ('t', ['5.2Hz'], '2H', 2.88, 2.88), ('t', ['5.2Hz'], '2H', 3.52, 3.52), ('m', [], '2H', 3.68, 3.64), ('m', [], '2H', 3.74, 3.68), ('s', [], '2H', 4.02, 4.02)] | 21 | 7 | 19 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)COCCOCCN | 3 | 3 | [0.40319325 0.3980469 0.59374349 0.42539065] | [0.11819637 0.44882815 0.87818797 0.63007817] | 13C NMR | 101 MHz | DMSO-d6 | 27.78, 31.32, 54.95, 67.16, 68.11, 69.56, 80.75, 169.40, 169.44 | none | [(27.78, None, None), (31.32, None, None), (54.95, None, None), (67.16, None, None), (68.11, None, None), (69.56, None, None), (80.75, None, None), (169.4, None, None), (169.44, None, None)] | 10 | 8 | 9 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)COCCOCCOCCCl | 3 | 4 | [0.38386206 0.83125004 0.61252233 0.85781251] | [0.11819637 0.08837892 0.87818797 0.19716798] | 1H NMR | 400 MHz | CDCl3 | 1.46 (s, 9H), 3.59-3.64 (m, 2H), 3.65-3.71 (m, 8H), 3.71-3.77 (m, 2H), 4.01 (s, 2H) | null | [('s', [], '9H', 1.46, 1.46), ('m', [], '2H', 3.64, 3.59), ('m', [], '8H', 3.71, 3.65), ('m', [], '2H', 3.77, 3.71), ('s', [], '2H', 4.01, 4.01)] | 23 | 8 | 23 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)COCCOCCOCCCl | 3 | 4 | [0.38386206 0.83125004 0.61252233 0.85781251] | [0.11819637 0.08837892 0.87818797 0.19716798] | 13C NMR | 101 MHz | CDCl3 | 28.24, 42.83, 69.17, 70.73, 70.77, 70.81, 70.84, 71.47, 81.67, 169.77 | null | [(28.24, None, None), (42.83, None, None), (69.17, None, None), (70.73, None, None), (70.77, None, None), (70.81, None, None), (70.84, None, None), (71.47, None, None), (81.67, None, None), (169.77, None, None)] | 12 | 10 | 10 |
10.1002_chem.202400430 | O=C1OC(=O)c2c3c(c(Sc4ccc(Br)cc4)cc2)cccc31 | 7 | 7 | [0.43633239 0.19160157 0.56005198 0.28339844] | [0.11819637 0.30664062 0.87818797 0.43945316] | 1H NMR | 400 MHz | DMSO-d6 | 7.39 (d, J = 7.8 Hz, 1H), 7.50-7.56 (m, 2H), 7.71-7.76 (m, 2H), 7.97 (dd, J = 8.5, 7.3 Hz, 1H), 8.35 (d, J = 7.9 Hz, 1H), 8.58 (dd, J = 7.3, 1.1 Hz, 1H), 8.69 (dd, J = 8.5, 1.1 Hz, 1H) | null | [('d', ['7.8Hz'], '1H', 7.39, 7.39), ('m', [], '2H', 7.56, 7.5), ('m', [], '2H', 7.76, 7.71), ('dd', ['8.5Hz', '7.3Hz'], '1H', 7.97, 7.97), ('d', ['7.9Hz'], '1H', 8.35, 8.35), ('dd', ['7.3Hz', '1.1Hz'], '1H', 8.58, 8.58), ('dd', ['8.5Hz', '1.1Hz'], '1H', 8.69, 8.69)] | 9 | 7 | 9 |
10.1002_chem.202400430 | O=C1OC(=O)c2c3c(c(Sc4ccc(Br)cc4)cc2)cccc31 | 7 | 7 | [0.43633239 0.19160157 0.56005198 0.28339844] | [0.11819637 0.30664062 0.87818797 0.43945316] | 13C NMR | 101 MHz | DMSO-d6 | 117.03, 119.87, 123.35, 126.61, 128.16, 128.74, 129.57, 130.10, 130.87, 132.29, 133.00, 133.33, 135.73, 144.38, 160.27, 160.54 | null | [(117.03, None, None), (119.87, None, None), (123.35, None, None), (126.61, None, None), (128.16, None, None), (128.74, None, None), (129.57, None, None), (130.1, None, None), (130.87, None, None), (132.29, None, None), (133.0, None, None), (133.33, None, None), (135.73, None, None), (144.38, None, None), (160.27, None... | 18 | 16 | 16 |
10.1002_chem.202400430 | NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O | 7 | 7 | [0.4357801 0.66484378 0.55894735 0.78984378] | [0.11819637 0.81250007 0.87818797 0.87343751] | 1H NMR | 400 MHz | DMSO-d6 | 2.75-2.82 (m, 2H), 3.28 (s, 2H), 3.99-4.09 (m, 2H), 7.40-7.46 (m, 2H), 7.48 (d, J = 7.8 Hz, 1H), 7.62-7.70 (m, 2H), 7.89 (dd, J = 8.5, 7.3 Hz, 1H), 8.32 (d, J = 7.8 Hz, 1H), 8.54 (ddd, J = 26.5, 7.9, 1.1 Hz, 2H) | null | [('m', [], '2H', 2.82, 2.75), ('s', [], '2H', 3.28, 3.28), ('m', [], '2H', 4.09, 3.99), ('m', [], '2H', 7.46, 7.4), ('d', ['7.8Hz'], '1H', 7.48, 7.48), ('m', [], '2H', 7.7, 7.62), ('dd', ['8.5Hz', '7.3Hz'], '1H', 7.89, 7.89), ('d', ['7.8Hz'], '1H', 8.32, 8.32), ('ddd', ['26.5Hz', '7.9Hz', '1.1Hz'], '2H', 8.54, 8.54)] | 15 | 10 | 15 |
10.1002_chem.202400430 | NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O | 7 | 7 | [0.4357801 0.66484378 0.55894735 0.78984378] | [0.11819637 0.81250007 0.87818797 0.87343751] | 13C NMR | 101 MHz | CDCl3 | 42.48, 120.91, 122.54, 122.95, 127.80, 127.83, 127.90, 129.11, 129.88, 130.47, 130.93, 131.15, 133.09, 134.67, 141.58, 163.14, 163.29 | null | [(42.48, None, None), (120.91, None, None), (122.54, None, None), (122.95, None, None), (127.8, None, None), (127.83, None, None), (127.9, None, None), (129.11, None, None), (129.88, None, None), (130.47, None, None), (130.93, None, None), (131.15, None, None), (133.09, None, None), (134.67, None, None), (141.58, None,... | 20 | 18 | 17 |
10.1002_chem.202400430 | O=[N+]([O-])c1cc(S(N)(=O)=O)ccc1NCC1CCN(C(=O)OC(C)(C)C)CC1 | 10 | 10 | [0.38607135 0.12304688 0.61086536 0.20136719] | [0.11709173 0.22460939 0.87818797 0.38164065] | 1H NMR | 500 MHz | DMSO-d6 | 1.10 (dq, J = 12.3, 3.8 Hz, 2H), 1.39 (s, 9H), 1.64-1.72 (m, 2H), 1.84 (m, 1H), 2.58-2.78 (m, 2H), 3.55 (t, J = 6.4 Hz, 2H), 3.94 (d, J = 12.3 Hz, 2H), 7.28 (d, J = 9.1 Hz, 1H), 7.30 (s, 2H), 7.82 (dd, J = 9.1, 2.2 Hz, 1H), 8.47 (d, J = 2.2 Hz, 1H), 8.55 (t, J = 6.4 Hz, 1H) | null | [('dq', ['12.3Hz', '3.8Hz'], '2H', 1.1, 1.1), ('s', [], '9H', 1.39, 1.39), ('m', [], '2H', 1.72, 1.64), ('m', [], '1H', 1.84, 1.84), ('m', [], '2H', 2.78, 2.58), ('t', ['6.4Hz'], '2H', 3.55, 3.55), ('d', ['12.3Hz'], '2H', 3.94, 3.94), ('d', ['9.1Hz'], '1H', 7.28, 7.28), ('s', [], '2H', 7.3, 7.3), ('dd', ['9.1Hz', '2.2H... | 26 | 10 | 26 |
10.1002_chem.202400430 | O=[N+]([O-])c1cc(S(N)(=O)=O)ccc1NCC1CCN(C(=O)OC(C)(C)C)CC1 | 10 | 10 | [0.38607135 0.12304688 0.61086536 0.20136719] | [0.11709173 0.22460939 0.87818797 0.38164065] | 13C NMR | 126 MHz | DMSO-d6 | 27.99, 29.13, 34.80, 42.99, 47.38, 78.40, 115.53, 124.65, 129.35, 129.94, 132.63, 146.57, 153.75 | null | [(27.99, None, None), (29.13, None, None), (34.8, None, None), (42.99, None, None), (47.38, None, None), (78.4, None, None), (115.53, None, None), (124.65, None, None), (129.35, None, None), (129.94, None, None), (132.63, None, None), (146.57, None, None), (153.75, None, None)] | 17 | 13 | 13 |
10.1002_chem.202400430 | [Cl-].[N+](c1cc(S(N)(=O)=O)ccc1NCC1CC[NH2+]CC1)(=O)[O-] | 10 | 10 | [0.3965654 0.62968753 0.59760972 0.69218753] | [0.11930102 0.71601567 0.87597871 0.75351568] | 13C NMR | 126 MHz | DMSO-d6 | 25.89, 32.41, 42.57, 46.80, 115.56, 124.62, 129.49, 130.08, 132.62, 146.43 | null | [(25.89, None, None), (32.41, None, None), (42.57, None, None), (46.8, None, None), (115.56, None, None), (124.62, None, None), (129.49, None, None), (130.08, None, None), (132.62, None, None), (146.43, None, None)] | 12 | 10 | 10 |
10.1002_chem.202400430 | O=[N+]([O-])c1cc(S(N)(=O)=O)ccc1NCC1CCN(CCNC(=O)OC(C)(C)C)CC1 | 11 | 11 | [0.36066463 0.12265625 0.63461511 0.19570314] | [0.11819637 0.21875002 0.87818797 0.37578128] | 13C NMR | 101 MHz | DMSO-d6 | 28.19, 29.44, 34.87, 37.53, 47.68, 52.91, 57.51, 77.43, 115.62, 124.70, 129.24, 129.87, 132.68, 146.65, 155.45 | null | [(28.19, None, None), (29.44, None, None), (34.87, None, None), (37.53, None, None), (47.68, None, None), (52.91, None, None), (57.51, None, None), (77.43, None, None), (115.62, None, None), (124.7, None, None), (129.24, None, None), (129.87, None, None), (132.68, None, None), (146.65, None, None), (155.45, None, None)... | 19 | 15 | 15 |
10.1002_chem.202400430 | [N+](c1cc(S(NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)(=O)=O)ccc1NCC1CCN(CCNC(=O)OC(C)(C)C)CC1)(=O)[O-] | 11 | 11 | [0.26345641 0.69609378 0.73292799 0.84140631] | [0.11930102 0.86406253 0.87708339 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 0.93 (s, 6H), 1.30-1.37 (m, 1H), 1.40 (t, J = 6.7 Hz, 4H), 1.44 (s, 9H), 1.75-1.84 (m, 2H), 1.96 (s, 2H), 1.97-2.04 (m, 2H), 2.12-2.18 (m, 2H), 2.20 (t, J = 4.6 Hz, 4H), 2.46 (t, J = 5.9 Hz, 2H), 2.74 (s, 2H), 2.90-2.98 (m, 2H), 3.06 (t, J = 5.3 Hz, 4H), 3.20-3.28 (m, 4H), 5.01 (s, 1H), 5.99 (d, J = 2.3 Hz, 1H), 6.52-6... | null | [('s', [], '6H', 0.93, 0.93), ('m', [], '1H', 1.37, 1.3), ('t', ['6.7Hz'], '4H', 1.4, 1.4), ('s', [], '9H', 1.44, 1.44), ('m', [], '2H', 1.84, 1.75), ('s', [], '2H', 1.96, 1.96), ('m', [], '2H', 2.04, 1.97), ('m', [], '2H', 2.18, 2.12), ('t', ['4.6Hz'], '4H', 2.2, 2.2), ('t', ['5.9Hz'], '2H', 2.46, 2.46), ('s', [], '2H... | 64 | 30 | 63 |
10.1002_chem.202400430 | [N+](c1cc(S(NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)(=O)=O)ccc1NCC1CCN(CCNC(=O)OC(C)(C)C)CC1)(=O)[O-] | 11 | 11 | [0.26345641 0.69609378 0.73292799 0.84140631] | [0.11930102 0.86406253 0.87708339 0.90156254] | 13C NMR | 101 MHz | CDCl3 | 25.54, 28.14, 28.41, 29.16, 30.07, 35.28, 35.48, 37.28, 46.85, 46.92, 48.89, 52.18, 53.05, 57.34, 60.28, 79.15, 100.59, 101.42, 108.85, 108.94, 113.71, 120.66, 120.71, 125.19, 127.20, 128.19, 129.01, 129.07, 129.66, 130.64, 131.89, 133.82, 135.23, 135.48, 136.52, 142.04, 145.17, 146.23, 147.89, 155.64, 155.98, 159.30, ... | null | [(25.54, None, None), (28.14, None, None), (28.41, None, None), (29.16, None, None), (30.07, None, None), (35.28, None, None), (35.48, None, None), (37.28, None, None), (46.85, None, None), (46.92, None, None), (48.89, None, None), (52.18, None, None), (53.05, None, None), (57.34, None, None), (60.28, None, None), (79.... | 52 | 43 | 43 |
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