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_chem.201303533 | CCCN(CCC)c1ccc(C#C[Si](C)(C)C)cc1 | 15 | 15 | [0.39966256 0.28320314 0.59755911 0.37578128] | [0.14925159 0.42656253 0.84354781 0.83593757] | 13C NMR | 100 MHz | CDCl3 | 0.40, 11.54, 20.51, 52.84, 90.93, 106.96, 108.75, 111.15, 133.40, 148.25 | null | [(0.4, None, None), (11.54, None, None), (20.51, None, None), (52.84, None, None), (90.93, None, None), (106.96, None, None), (108.75, None, None), (111.15, None, None), (133.4, None, None), (148.25, None, None)] | 17 | 10 | 10 |
10.1002_chem.201303533 | CCCN(CCC)c1ccc(C#C)cc1 | 16 | 16 | [0.42343227 0.17294922 0.57987004 0.25429689] | [0.15035715 0.30566406 0.85018126 0.68203126] | 13C NMR | 100 MHz | CDCl3 | 11.53, 20.49, 52.86, 74.54, 85.22, 107.59, 111.19, 133.49, 148.39 | null | [(11.53, None, None), (20.49, None, None), (52.86, None, None), (74.54, None, None), (85.22, None, None), (107.59, None, None), (111.19, None, None), (133.49, None, None), (148.39, None, None)] | 14 | 9 | 9 |
10.1002_chem.201303533 | CC(C)N(c1ccc(C(C=C(C#N)C#N)=C(C#N)C#N)cc1)C(C)C | 17 | 17 | [0.41292937 0.20136719 0.57821168 0.2810547 ] | [0.14980437 0.33437501 0.84410062 0.74218757] | 13C NMR | 100 MHz | CDCl3 | 20.85, 48.56, 76.54, 97.23, 109.28, 111.63, 113.58, 114.16, 115.04, 117.52, 131.97, 153.56, 157.10, 158.19 | null | [(20.85, None, None), (48.56, None, None), (76.54, None, None), (97.23, None, None), (109.28, None, None), (111.63, None, None), (113.58, None, None), (114.16, None, None), (115.04, None, None), (117.52, None, None), (131.97, None, None), (153.56, None, None), (157.1, None, None), (158.19, None, None)] | 20 | 12 | 14 |
10.1021_jacs.4c01443 | C(c1ccc(/C=N/N2CCOC2=O)cc1)(OC)=O | 4 | 5 | [0.12095797 0.77148445 0.27256968 0.85312506] | [0.11819637 0.11523438 0.88039733 0.18535157] | 1H NMR | 400 MHz | CDCl3 | 8.09-8.04 (d, J = 8.4 Hz, 2H), 7.84-7.79 (d, J = 8.4 Hz, 2H), 7.76 (s, 1H), 4.62-4.55 (m 2H), 4.02-3.95 (m 2H), 3.95 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 8.09, 8.04), ('d', ['8.4Hz'], '2H', 7.84, 7.79), ('s', [], '1H', 7.76, 7.76), ('m', [], '2H', 4.62, 4.55), ('m', [], '2H', 4.02, 3.95), ('s', [], '3H', 3.95, 3.95)] | 12 | 6 | 12 |
10.1021_jacs.4c01443 | C(c1ccc(/C=N/N2CCOC2=O)cc1)(OC)=O | 4 | 5 | [0.12095797 0.77148445 0.27256968 0.85312506] | [0.11819637 0.11523438 0.88039733 0.18535157] | 13C NMR | 151 MHz | CDCl3 | 166.54, 154.02, 142.94, 137.83, 131.40, 129.95, 127.31, 61.34, 52.26, 42.61 | null | [(166.54, None, None), (154.02, None, None), (142.94, None, None), (137.83, None, None), (131.4, None, None), (129.95, None, None), (127.31, None, None), (61.34, None, None), (52.26, None, None), (42.61, None, None)] | 12 | 10 | 10 |
10.1021_jacs.4c01443 | CC(=O)c1ccc(/C=N/N2CCOC2=O)cc1 | 5 | 5 | [0.12068181 0.44921879 0.25213385 0.54218754] | [0.11819637 0.56015627 0.88150191 0.62968753] | 1H NMR | 500 MHz | CDCl3 | 8.00-7.95 (m, 2H), 7.86-7.81 (m, 2H), 7.77 (s, 1H), 4.62-4.55 (m, 2H), 3.99 (dd, J = 8.9, 6.9 Hz, 2H), 2.62 (s, 3H) | null | [('m', [], '2H', 8.0, 7.95), ('m', [], '2H', 7.86, 7.81), ('s', [], '1H', 7.77, 7.77), ('m', [], '2H', 4.62, 4.55), ('dd', ['8.9Hz', '6.9Hz'], '2H', 3.99, 3.99), ('s', [], '3H', 2.62, 2.62)] | 12 | 6 | 12 |
10.1021_jacs.4c01443 | CC(=O)c1ccc(/C=N/N2CCOC2=O)cc1 | 5 | 5 | [0.12068181 0.44921879 0.25213385 0.54218754] | [0.11819637 0.56015627 0.88150191 0.62968753] | 13C NMR | 101 MHz | CDCl3 | 197.22, 153.87, 142.78, 138.02, 137.92, 128.68, 127.51, 61.36, 42.58, 26.72 | null | [(197.22, None, None), (153.87, None, None), (142.78, None, None), (138.02, None, None), (137.92, None, None), (128.68, None, None), (127.51, None, None), (61.36, None, None), (42.58, None, None), (26.72, None, None)] | 12 | 10 | 10 |
10.1021_jacs.4c01443 | COC(=O)c1ccccc1/C=N/N1CCOC1=O | 6 | 6 | [0.12040566 0.14804688 0.23943051 0.22382813] | [0.1187487 0.24453126 0.88039733 0.31484376] | 1H NMR | 500 MHz | CDCl3 | 8.67 (s, 1H), 8.22 (dd, J = 7.9, 1.3 Hz, 1H), 7.99 (dd, J = 8.0, 1.4 Hz, 1H), 7.60-7.53 (m, 1H), 7.44 (td, J = 7.6, 1.3 Hz, 1H), 4.60-4.53 (m, 2H), 4.04-3.96 (m, 2H), 3.92 (s, 3H) | null | [('s', [], '1H', 8.67, 8.67), ('dd', ['7.9Hz', '1.3Hz'], '1H', 8.22, 8.22), ('dd', ['8.0Hz', '1.4Hz'], '1H', 7.99, 7.99), ('m', [], '1H', 7.6, 7.53), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.44, 7.44), ('m', [], '2H', 4.6, 4.53), ('m', [], '2H', 4.04, 3.96), ('s', [], '3H', 3.92, 3.92)] | 12 | 8 | 12 |
10.1021_jacs.4c01443 | COC(=O)c1ccccc1/C=N/N1CCOC1=O | 6 | 6 | [0.12040566 0.14804688 0.23943051 0.22382813] | [0.1187487 0.24453126 0.88039733 0.31484376] | 13C NMR | 126 MHz | CDCl3 | 167.21, 154.29, 143.23, 135.03, 132.59, 130.62, 129.52, 128.54, 127.78, 61.35, 52.27, 42.38 | null | [(167.21, None, None), (154.29, None, None), (143.23, None, None), (135.03, None, None), (132.59, None, None), (130.62, None, None), (129.52, None, None), (128.54, None, None), (127.78, None, None), (61.35, None, None), (52.27, None, None), (42.38, None, None)] | 12 | 12 | 12 |
10.1021_jacs.4c01443 | O=C1OCCN1/N=C/c1cc(Br)ccc1F | 6 | 6 | [0.1201295 0.57460939 0.21844236 0.66757818] | [0.11819637 0.68984376 0.88039733 0.87031254] | 1H NMR | 400 MHz | CDCl3 | 8.20 (dd, J = 6.6, 2.5 Hz, 1H), 7.79 (s, 1H), 7.49-7.40 (m, 1H), 6.97 (td, J = 9.3, 8.7, 1.0 Hz, 1H), 4.64-4.55 (m, 2H), 4.02-3.93 (m, 2H) | null | [('dd', ['6.6Hz', '2.5Hz'], '1H', 8.2, 8.2), ('s', [], '1H', 7.79, 7.79), ('m', [], '1H', 7.49, 7.4), ('td', ['9.3Hz', '8.7Hz', '1.0Hz'], '1H', 6.97, 6.97), ('m', [], '2H', 4.64, 4.55), ('m', [], '2H', 4.02, 3.93)] | 8 | 6 | 8 |
10.1021_jacs.4c01443 | O=C1OCCN1/N=C/c1cc(Br)ccc1F | 6 | 6 | [0.1201295 0.57460939 0.21844236 0.66757818] | [0.11819637 0.68984376 0.88039733 0.87031254] | 13C NMR | 101 MHz | CDCl3 | 160.16 (d, J = 251.9 Hz), 153.98, 135.33 (d, J = 5.2 Hz), 134.33 (d, J = 8.4 Hz), 129.35, 123.34 (d, J = 10.8 Hz), 117.44 (d, J = 3.4 Hz), 117.42 (d, J = 22.7 Hz), 61.38, 42.34 | null | [(160.16, 'd', 251.9), (153.98, None, None), (135.33, 'd', 5.2), (134.33, 'd', 8.4), (129.35, None, None), (123.34, 'd', 10.8), (117.44, 'd', 3.4), (117.42, 'd', 22.7), (61.38, None, None), (42.34, None, None)] | 10 | 10 | 10 |
10.1021_jacs.4c01443 | O=C1OCCN1/N=C/c1cc(Br)ccc1F | 6 | 6 | [0.1201295 0.57460939 0.21844236 0.66757818] | [0.11819637 0.68984376 0.88039733 0.87031254] | 19F NMR | 376 MHz | CDCl3 | -123.66 | null | [(-123.66, None, None)] | 1 | 1 | 1 |
10.1021_jacs.4c01443 | O=C1OCCN1N=Cc1ccc(F)cc1F | 7 | 7 | [0.1201295 0.30976563 0.23666892 0.38867191] | [0.11930102 0.42109376 0.88039733 0.49140629] | 1H NMR | 400 MHz | CDCl3 | 8.09 (td, J = 8.6, 6.5 Hz, 1H), 7.81 (s, 1H), 6.92 (td, J = 8.1, 2.2 Hz, 1H), 6.83 (ddd, J = 10.9, 8.6, 2.5 Hz, 1H), 4.63-4.54 (m, 2H), 3.97 (dd, J = 8.9, 6.8 Hz, 2H) | null | [('td', ['8.6Hz', '6.5Hz'], '1H', 8.09, 8.09), ('s', [], '1H', 7.81, 7.81), ('td', ['8.1Hz', '2.2Hz'], '1H', 6.92, 6.92), ('ddd', ['10.9Hz', '8.6Hz', '2.5Hz'], '1H', 6.83, 6.83), ('m', [], '2H', 4.63, 4.54), ('dd', ['8.9Hz', '6.8Hz'], '2H', 3.97, 3.97)] | 8 | 6 | 8 |
10.1021_jacs.4c01443 | O=C1OCCN1N=Cc1ccc(F)cc1F | 7 | 7 | [0.1201295 0.30976563 0.23666892 0.38867191] | [0.11930102 0.42109376 0.88039733 0.49140629] | 13C NMR | 101 MHz | CDCl3 | 163.99 (dd, J = 262.12, 12.1 Hz), 161.46 (dd, J = 262.6, 12.1 Hz), 154.14, 135.95 (d, J = 4.8 Hz), 128.30 (dd, J = 9.9, 4.1 Hz), 118.02 (dd, J = 10.0, 4.0 Hz), 112.27 (dd, J = 21.8, 3.6 Hz), 103.89 (dd, J = 25.3, 25.3 Hz), 61.35, 42.33 | null | [(163.99, 'dd', [262.12, 12.1]), (161.46, 'dd', [262.6, 12.1]), (154.14, None, None), (135.95, 'd', 4.8), (128.3, 'dd', [9.9, 4.1]), (118.02, 'dd', [10.0, 4.0]), (112.27, 'dd', [21.8, 3.6]), (103.89, 'dd', [25.3, 25.3]), (61.35, None, None), (42.33, None, None)] | 10 | 10 | 10 |
10.1021_jacs.4c01443 | O=C1OCCN1N=Cc1ccc(F)cc1F | 7 | 7 | [0.1201295 0.30976563 0.23666892 0.38867191] | [0.11930102 0.42109376 0.88039733 0.49140629] | 19F NMR | 376 MHz | CDCl3 | -105.94,-117.51 | null | [(-105.94, None, None), (-117.51, None, None)] | 2 | 2 | 2 |
10.1021_jacs.4c01443 | COc1cc(F)ccc1/C=N/N1CCOC1=O | 8 | 8 | [0.12040566 0.14707032 0.23666892 0.23125001] | [0.11819637 0.24453126 0.88039733 0.31484376] | 1H NMR | 500 MHz | CDCl3 | 8.04 (dd, J = 8.7, 6.9 Hz, 1H), 7.95 (s, 1H), 6.69 (td, J = 8.4, 2.4 Hz, 1H), 6.61 (dd, J = 10.7, 2.4 Hz, 1H), 4.57-4.50 (m, 2H), 3.93 (t, J = 7.9 Hz, 2H), 3.85 (s, 3H) | null | [('dd', ['8.7Hz', '6.9Hz'], '1H', 8.04, 8.04), ('s', [], '1H', 7.95, 7.95), ('td', ['8.4Hz', '2.4Hz'], '1H', 6.69, 6.69), ('dd', ['10.7Hz', '2.4Hz'], '1H', 6.61, 6.61), ('m', [], '2H', 4.57, 4.5), ('t', ['7.9Hz'], '2H', 3.93, 3.93), ('s', [], '3H', 3.85, 3.85)] | 11 | 7 | 11 |
10.1021_jacs.4c01443 | COc1cc(F)ccc1/C=N/N1CCOC1=O | 8 | 8 | [0.12040566 0.14707032 0.23666892 0.23125001] | [0.11819637 0.24453126 0.88039733 0.31484376] | 13C NMR | 126 MHz | CDCl3 | 164.99 (d, J = 250.4 Hz), 159.09 (d, J = 10.0 Hz), 154.38, 13915 (d, J = 1.8 Hz), 128.19 (d, J = 10.2 Hz), 118.46 (d, J = 3.4 Hz), 107.88 (d, J = 21.9 Hz), 99.04 (d, J = 25.9 Hz), 61.27, 55.74, 42.48 | null | [(164.99, 'd', 250.4), (159.09, 'd', 10.0), (154.38, None, None), (13915.0, 'd', 1.8), (128.19, 'd', 10.2), (118.46, 'd', 3.4), (107.88, 'd', 21.9), (99.04, 'd', 25.9), (61.27, None, None), (55.74, None, None), (42.48, None, None)] | 11 | 11 | 11 |
10.1021_jacs.4c01443 | COc1cc(F)ccc1/C=N/N1CCOC1=O | 8 | 8 | [0.12040566 0.14707032 0.23666892 0.23125001] | [0.11819637 0.24453126 0.88039733 0.31484376] | 19F NMR | 376 MHz | CDCl3 | -106.92 | null | [(-106.92, None, None)] | 1 | 1 | 1 |
10.1021_jacs.4c01443 | COc1cc(Br)ccc1/C=N/N1CCOC1=O | 8 | 8 | [0.12951892 0.6640625 0.25268619 0.75156256] | [0.1187487 0.77265629 0.88039733 0.84296879] | 1H NMR | 500 MHz | CDCl3 | 7.93-7.87 (m, 2H), 7.10 (dd, J = 8.4, 1.8 Hz, 1H), 7.02 (d, J = 1.8 Hz, 1H), 4.57-4.50 (m, 2H), 3.92 (dd, J = 8.9, 6.9 Hz, 2H), 3.85 (s, 3H) | null | [('m', [], '2H', 7.93, 7.87), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.1, 7.1), ('d', ['1.8Hz'], '1H', 7.02, 7.02), ('m', [], '2H', 4.57, 4.5), ('dd', ['8.9Hz', '6.9Hz'], '2H', 3.92, 3.92), ('s', [], '3H', 3.85, 3.85)] | 11 | 7 | 11 |
10.1021_jacs.4c01443 | COc1cc(Br)ccc1/C=N/N1CCOC1=O | 8 | 8 | [0.12951892 0.6640625 0.25268619 0.75156256] | [0.1187487 0.77265629 0.88039733 0.84296879] | 13C NMR | 126 MHz | CDCl3 | 158.08, 154.30, 138.79, 127.69, 125.03, 124.07, 121.26, 114.46, 61.32, 55.77, 42.36 | null | [(158.08, None, None), (154.3, None, None), (138.79, None, None), (127.69, None, None), (125.03, None, None), (124.07, None, None), (121.26, None, None), (114.46, None, None), (61.32, None, None), (55.77, None, None), (42.36, None, None)] | 11 | 11 | 11 |
10.1021_jacs.4c01443 | O=C1OCCN1/N=C/c1cc2ccccc2s1 | 9 | 9 | [0.1208199 0.30859375 0.24260634 0.39296876] | [0.11930102 0.42070315 0.87984499 0.49101565] | 1H NMR | 600 MHz | DMSO-d6 | 8.18 (s, 1H), 7.99-7.95 (m, 1H), 7.89 (dd, J = 6.5, 2.5 Hz, 1H), 7.75 (s, 1H), 7.40 (ddt, J = 9.6, 7.2, 3.7 Hz, 2H), 4.51 (t, J = 7.8 Hz, 2H), 3.97 (t, J = 7.8 Hz, 2H) | null | [('s', [], '1H', 8.18, 8.18), ('m', [], '1H', 7.99, 7.95), ('dd', ['6.5Hz', '2.5Hz'], '1H', 7.89, 7.89), ('s', [], '1H', 7.75, 7.75), ('ddt', ['9.6Hz', '7.2Hz', '3.7Hz'], '2H', 7.4, 7.4), ('t', ['7.8Hz'], '2H', 4.51, 4.51), ('t', ['7.8Hz'], '2H', 3.97, 3.97)] | 10 | 8 | 10 |
10.1021_jacs.4c01443 | O=C1OCCN1/N=C/c1cc2ccccc2s1 | 9 | 9 | [0.1208199 0.30859375 0.24260634 0.39296876] | [0.11930102 0.42070315 0.87984499 0.49101565] | 13C NMR | 151 MHz | DMSO-d6 | 153.58, 139.56, 139.24, 139.15, 139.06, 127.36, 125.93, 124.82, 124.35, 122.67, 61.68, 42.42 | null | [(153.58, None, None), (139.56, None, None), (139.24, None, None), (139.15, None, None), (139.06, None, None), (127.36, None, None), (125.93, None, None), (124.82, None, None), (124.35, None, None), (122.67, None, None), (61.68, None, None), (42.42, None, None)] | 12 | 12 | 12 |
10.1021_jacs.4c01443 | C1(C=CC=CC=1)[C@@]([C@@](C1C=CC=CC=1)(C1C=CC=CC=1)O)([H])O | 82 | 82 | [0.12054373 0.45859377 0.21692348 0.51875004] | [0.11819637 0.55000004 0.87818797 0.87031254] | 1H NMR | 500 MHz | CDCl3 | 7.65-7.59 (m, 2H), 7.35-7.30 (m, 2H), 7.25-7.20 (m, 1H), 7.13-6.96 (m, 10H), 5.55 (s, 1H), 3.05 (s, 1H), 2.31 (s, 1H) | null | [('m', [], '2H', 7.65, 7.59), ('m', [], '2H', 7.35, 7.3), ('m', [], '1H', 7.25, 7.2), ('m', [], '10H', 7.13, 6.96), ('s', [], '1H', 5.55, 5.55), ('s', [], '1H', 3.05, 3.05), ('s', [], '1H', 2.31, 2.31)] | 18 | 9 | 18 |
10.1021_jacs.4c01443 | C1(C=CC=CC=1)[C@@]([C@@](C1C=CC=CC=1)(C1C=CC=CC=1)O)([H])O | 82 | 82 | [0.12054373 0.45859377 0.21692348 0.51875004] | [0.11819637 0.55000004 0.87818797 0.87031254] | 13C NMR | 126 MHz | CDCl3 | 145.08, 143.35, 138.77, 128.44, 128.06, 127.70, 127.61, 127.46, 127.37, 126.99, 126.72, 126.17, 80.75, 77.98 | null | [(145.08, None, None), (143.35, None, None), (138.77, None, None), (128.44, None, None), (128.06, None, None), (127.7, None, None), (127.61, None, None), (127.46, None, None), (127.37, None, None), (126.99, None, None), (126.72, None, None), (126.17, None, None), (80.75, None, None), (77.98, None, None)] | 20 | 10 | 14 |
10.1021_jacs.4c01443 | C1(C=CC=CC=1)[C@@]([C@@](C1C=CC(F)=CC=1)(C1C=CC(F)=CC=1)O)([H])O | 83 | 83 | [0.11985333 0.27890627 0.21927085 0.3511719 ] | [0.11709173 0.37421876 0.87929265 0.66796882] | 1H NMR | 600 MHz | CDCl3 | 7.55-7.52 (m, 2H), 7.14-7.06 (m, 3H), 7.01-6.93 (m, 6H), 6.73-6.68 (m, 2H), 5.43 (s, 1H), 3.14 (s, 1H), 2.36 (s, 1H) | null | [('m', [], '2H', 7.55, 7.52), ('m', [], '3H', 7.14, 7.06), ('m', [], '6H', 7.01, 6.93), ('m', [], '2H', 6.73, 6.68), ('s', [], '1H', 5.43, 5.43), ('s', [], '1H', 3.14, 3.14), ('s', [], '1H', 2.36, 2.36)] | 16 | 8 | 16 |
10.1021_jacs.4c01443 | C1(C=CC=CC=1)[C@@]([C@@](C1C=CC(F)=CC=1)(C1C=CC(F)=CC=1)O)([H])O | 83 | 83 | [0.11985333 0.27890627 0.21927085 0.3511719 ] | [0.11709173 0.37421876 0.87929265 0.66796882] | 13C NMR | 151 MHz | CDCl3 | 161.99 (d, JC-F = 246.9 Hz), 161.58 (d, JC-F = 246.0 Hz), 140.82 (d, JC-F = 3.3 Hz), 139.13 (d, JC-F = 3.2 Hz), 138.62, 128.96 (d, JC-F = 8.1 Hz), 128.03 (d, JC-F = 7.9 Hz), 127.98, 127.63, 115.15 (d, JC-F = 21.1 Hz), 114.41 (d, JC-F = 21.1 Hz), 80.04, 77.99 | null | [(161.99, 'd', 246.9), (161.58, 'd', 246.0), (140.82, 'd', 3.3), (139.13, 'd', 3.2), (138.62, None, None), (128.96, 'd', 8.1), (128.03, 'd', 7.9), (127.98, None, None), (127.63, None, None), (115.15, 'd', 21.1), (114.41, 'd', 21.1), (80.04, None, None), (77.99, None, None)] | 20 | 10 | 13 |
10.1021_jacs.4c01443 | C1(C=CC=CC=1)[C@@]([C@@](C1C=CC(F)=CC=1)(C1C=CC(F)=CC=1)O)([H])O | 83 | 83 | [0.11985333 0.27890627 0.21927085 0.3511719 ] | [0.11709173 0.37421876 0.87929265 0.66796882] | 19F NMR | 376 MHz | CDCl3 | -115.11,-115.85 | null | [(-115.11, None, None), (-115.85, None, None)] | 2 | 1 | 2 |
10.1021_jacs.4c01443 | C1(C=CC=CC=1)[C@@]([C@@](C1C=CC(Cl)=CC=1)(C1C=CC(Cl)=CC=1)O)([H])O | 84 | 84 | [0.12040566 0.19570314 0.23114572 0.26914065] | [0.11709173 0.29160158 0.87929265 0.58359377] | 1H NMR | 600 MHz | CDCl3 | 7.47-7.39 (m, 2H), 7.28-7.18 (m, 2H), 7.16-7.04 (m, 3H), 6.99-6.84 (m, 6H), 5.34 (d, J = 9.1 Hz, 1H), 3.20 (s, 1H), 2.51 (s, 1H) | null | [('m', [], '2H', 7.47, 7.39), ('m', [], '2H', 7.28, 7.18), ('m', [], '3H', 7.16, 7.04), ('m', [], '6H', 6.99, 6.84), ('d', ['9.1Hz'], '1H', 5.34, 5.34), ('s', [], '1H', 3.2, 3.2), ('s', [], '1H', 2.51, 2.51)] | 16 | 8 | 16 |
10.1021_jacs.4c01443 | C1(C=CC=CC=1)[C@@]([C@@](C1C=CC(Cl)=CC=1)(C1C=CC(Cl)=CC=1)O)([H])O | 84 | 84 | [0.12040566 0.19570314 0.23114572 0.26914065] | [0.11709173 0.29160158 0.87929265 0.58359377] | 13C NMR | 151 MHz | CDCl3 | 143.39, 141.59, 138.39, 133.37, 132.75, 128.60, 128.46, 128.05, 127.98, 127.77, 127.65, 127.64, 80.03, 77.66 | null | [(143.39, None, None), (141.59, None, None), (138.39, None, None), (133.37, None, None), (132.75, None, None), (128.6, None, None), (128.46, None, None), (128.05, None, None), (127.98, None, None), (127.77, None, None), (127.65, None, None), (127.64, None, None), (80.03, None, None), (77.66, None, None)] | 20 | 10 | 14 |
10.1021_jacs.4c01443 | C1(C=CC=CC=1)[C@H]([C@@](C1C=CC(Br)=CC=1)(C1C=CC(Br)=CC=1)O)O | 85 | 85 | [0.12040566 0.14902344 0.23142187 0.22285157] | [0.11709173 0.24492189 0.87929265 0.53671877] | 1H NMR | 500 MHz | CDCl3 | 7.54-7.48 (m, 4H), 7.24-7.15 (m, 5H), 7.06-7.03 (m, 2H), 6.97-6.93 (m, 2H), 5.49 (s, 1H), 3.23 (s, 1H), 2.42 (s, 1H) | null | [('m', [], '4H', 7.54, 7.48), ('m', [], '5H', 7.24, 7.15), ('m', [], '2H', 7.06, 7.03), ('m', [], '2H', 6.97, 6.93), ('s', [], '1H', 5.49, 5.49), ('s', [], '1H', 3.23, 3.23), ('s', [], '1H', 2.42, 2.42)] | 16 | 8 | 16 |
10.1021_jacs.4c01443 | C1(C=CC=CC=1)[C@H]([C@@](C1C=CC(Br)=CC=1)(C1C=CC(Br)=CC=1)O)O | 85 | 85 | [0.12040566 0.14902344 0.23142187 0.22285157] | [0.11709173 0.24492189 0.87929265 0.53671877] | 13C NMR | 126 MHz | CDCl3 | 143.89, 142.07, 138.36, 131.47, 130.77, 128.94, 128.13, 128.02, 127.99, 127.75, 121.66, 121.06, 80.14, 77.64 | null | [(143.89, None, None), (142.07, None, None), (138.36, None, None), (131.47, None, None), (130.77, None, None), (128.94, None, None), (128.13, None, None), (128.02, None, None), (127.99, None, None), (127.75, None, None), (121.66, None, None), (121.06, None, None), (80.14, None, None), (77.64, None, None)] | 20 | 10 | 14 |
10.1021_jacs.4c01443 | c1([C@@H](O)[C@](O)(c2ccc(C)cc2)c2ccc(C)cc2)ccccc1 | 85 | 86 | [0.12040566 0.79765628 0.22092779 0.86796878] | [0.11709173 0.11396485 0.87929265 0.40703128] | 1H NMR | 600 MHz | CDCl3 | 7.46-7.42 (m, 2H), 7.12-7.02 (m, 5H), 7.00-6.77 (m, 6H), 5.45 (s, 1H), 2.96 (s, 1H), 2.41 (s, 1H), 2.26 (s, 3H), 2.13 (s, 3H) | null | [('m', [], '2H', 7.46, 7.42), ('m', [], '5H', 7.12, 7.02), ('m', [], '6H', 7.0, 6.77), ('s', [], '1H', 5.45, 5.45), ('s', [], '1H', 2.96, 2.96), ('s', [], '1H', 2.41, 2.41), ('s', [], '3H', 2.26, 2.26), ('s', [], '3H', 2.13, 2.13)] | 22 | 9 | 22 |
10.1021_jacs.4c01443 | c1([C@@H](O)[C@](O)(c2ccc(C)cc2)c2ccc(C)cc2)ccccc1 | 85 | 86 | [0.12040566 0.79765628 0.22092779 0.86796878] | [0.11709173 0.11396485 0.87929265 0.40703128] | 13C NMR | 151 MHz | CDCl3 | 142.21, 140.59, 138.91, 136.87, 136.14, 129.09, 128.27, 128.13, 127.53, 127.37, 126.76, 126.02, 80.57, 77.96, 20.99, 20.91 | null | [(142.21, None, None), (140.59, None, None), (138.91, None, None), (136.87, None, None), (136.14, None, None), (129.09, None, None), (128.27, None, None), (128.13, None, None), (127.53, None, None), (127.37, None, None), (126.76, None, None), (126.02, None, None), (80.57, None, None), (77.96, None, None), (20.99, None,... | 22 | 11 | 16 |
10.1021_jacs.4c01443 | c1(-c2ccc([C@@](O)(c3ccc(-c4ccccc4)cc3)[C@H](O)c3ccccc3)cc2)ccccc1 | 87 | 87 | [0.1201295 0.55664066 0.23943051 0.63085938] | [0.11709173 0.65234375 0.87874031 0.88828131] | 1H NMR | 500 MHz | CDCl3 | 7.75-7.69 (m, 2H), 7.60-7.51 (m, 4H), 7.47-7.41 (m, 2H), 7.40-7.34 (m, 2H), 7.30 (q, J = 8.1 Hz, 4H), 7.24-7.04 (m, 9H), 5.61 (s, 1H), 3.13 (s, 1H), 2.40 (s, 1H) | null | [('m', [], '2H', 7.75, 7.69), ('m', [], '4H', 7.6, 7.51), ('m', [], '2H', 7.47, 7.41), ('m', [], '2H', 7.4, 7.34), ('q', ['8.1Hz'], '4H', 7.3, 7.3), ('m', [], '9H', 7.24, 7.04), ('s', [], '1H', 5.61, 5.61), ('s', [], '1H', 3.13, 3.13), ('s', [], '1H', 2.4, 2.4)] | 26 | 11 | 26 |
10.1021_jacs.4c01443 | c1(-c2ccc([C@@](O)(c3ccc(-c4ccccc4)cc3)[C@H](O)c3ccccc3)cc2)ccccc1 | 87 | 87 | [0.1201295 0.55664066 0.23943051 0.63085938] | [0.11709173 0.65234375 0.87874031 0.88828131] | 13C NMR | 126 MHz | CDCl3 | 144.04, 142.41, 140.60, 140.24, 139.49, 138.76, 128.78, 128.67, 128.13, 127.82, 127.57, 127.43, 127.36, 127.18, 127.09, 126.94, 126.67, 126.33, 80.66, 78.11 | null | [(144.04, None, None), (142.41, None, None), (140.6, None, None), (140.24, None, None), (139.49, None, None), (138.76, None, None), (128.78, None, None), (128.67, None, None), (128.13, None, None), (127.82, None, None), (127.57, None, None), (127.43, None, None), (127.36, None, None), (127.18, None, None), (127.09, Non... | 32 | 14 | 20 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1ccccc1OC)[C@@](O)(c1ccccc1)c1ccccc1 | 97 | 97 | [0.11985333 0.78046879 0.24191594 0.85703131] | [0.11819637 0.87343751 0.88260659 0.88906251] | 1H NMR | 500 MHz | CDCl3 | 7.57-7.52 (m, 2H), 7.32-7.16 (m, 4H), 7.11-6.87 (m, 7H), 6.76 (t, J = 7.5 Hz, 1H), 6.54 (d, J = 8.3 Hz, 1H), 5.94 (s, 1H), 3.36 (s, 3H) | null | [('m', [], '2H', 7.57, 7.52), ('m', [], '4H', 7.32, 7.16), ('m', [], '7H', 7.11, 6.87), ('t', ['7.5Hz'], '1H', 6.76, 6.76), ('d', ['8.3Hz'], '1H', 6.54, 6.54), ('s', [], '1H', 5.94, 5.94), ('s', [], '3H', 3.36, 3.36)] | 20 | 11 | 19 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1ccccc1OC)[C@@](O)(c1ccccc1)c1ccccc1 | 97 | 97 | [0.11985333 0.78046879 0.24191594 0.85703131] | [0.11819637 0.87343751 0.88260659 0.88906251] | 13C NMR | 126 MHz | CDCl3 | 156.50, 145.16, 143.90, 129.45, 128.70, 128.04, 127.48, 127.28, 127.08, 127.02, 126.67, 126.43, 120.22, 109.99, 80.99, 72.41, 55.02 | null | [(156.5, None, None), (145.16, None, None), (143.9, None, None), (129.45, None, None), (128.7, None, None), (128.04, None, None), (127.48, None, None), (127.28, None, None), (127.08, None, None), (127.02, None, None), (126.67, None, None), (126.43, None, None), (120.22, None, None), (109.99, None, None), (80.99, None, ... | 21 | 13 | 17 |
10.1021_jacs.4c01443 | COc1cccc([C@@H](O)[C@](O)(c2ccccc2)c2ccccc2)c1 | 98 | 98 | [0.1215103 0.64375004 0.29272935 0.71718751] | [0.11709173 0.73515628 0.87929265 0.88984379] | 1H NMR | 500 MHz | CDCl3 | 7.58-7.52 (m, 2H), 7.30-7.28 (m, 1H), 7.23-7.16 (m, 1H), 7.08-6.91 (m, 7H), 6.65-6.61 (m, 1H), 6.59-6.54 (m, 1H), 6.44-6.40 (m, 1H), 5.44 (s, 1H), 3.48 (s, 3H), 3.06 (s, 1H), 2.56 (s, 1H) | null | [('m', [], '2H', 7.58, 7.52), ('m', [], '1H', 7.3, 7.28), ('m', [], '1H', 7.23, 7.16), ('m', [], '7H', 7.08, 6.91), ('m', [], '1H', 6.65, 6.61), ('m', [], '1H', 6.59, 6.54), ('m', [], '1H', 6.44, 6.4), ('s', [], '1H', 5.44, 5.44), ('s', [], '3H', 3.48, 3.48), ('s', [], '1H', 3.06, 3.06), ('s', [], '1H', 2.56, 2.56)] | 20 | 11 | 20 |
10.1021_jacs.4c01443 | COc1cccc([C@@H](O)[C@](O)(c2ccccc2)c2ccccc2)c1 | 98 | 98 | [0.1215103 0.64375004 0.29272935 0.71718751] | [0.11709173 0.73515628 0.87929265 0.88984379] | 13C NMR | 126 MHz | CDCl3 | 158.68, 144.93, 143.46, 140.38, 128.34, 128.32, 127.58, 127.25, 126.99, 126.66, 126.20, 120.38, 113.74, 113.30, 80.68, 77.79, 55.00 | null | [(158.68, None, None), (144.93, None, None), (143.46, None, None), (140.38, None, None), (128.34, None, None), (128.32, None, None), (127.58, None, None), (127.25, None, None), (126.99, None, None), (126.66, None, None), (126.2, None, None), (120.38, None, None), (113.74, None, None), (113.3, None, None), (80.68, None,... | 21 | 13 | 17 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1cccc(C(=O)OC)c1)[C@@](O)(c1ccccc1)c1ccccc1 | 99 | 99 | [0.1215103 0.53203128 0.2977002 0.59765629] | [0.11653942 0.62421879 0.87874031 0.88984379] | 1H NMR | 500 MHz | CDCl3 | 7.84-7.80 (m, 1H), 7.78 (s, 1H), 7.69-7.65 (m, 2H), 7.43-7.37 (m, 2H), 7.33-7.28 (m, 1H), 7.17-7.04 (m, 7H), 5.64 (s, 1H), 3.84 (s, 3H), 3.20 (s, 1H), 2.69 (s, 1H) | null | [('m', [], '1H', 7.84, 7.8), ('s', [], '1H', 7.78, 7.78), ('m', [], '2H', 7.69, 7.65), ('m', [], '2H', 7.43, 7.37), ('m', [], '1H', 7.33, 7.28), ('m', [], '7H', 7.17, 7.04), ('s', [], '1H', 5.64, 5.64), ('s', [], '3H', 3.84, 3.84), ('s', [], '1H', 3.2, 3.2), ('s', [], '1H', 2.69, 2.69)] | 20 | 11 | 20 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1cccc(C(=O)OC)c1)[C@@](O)(c1ccccc1)c1ccccc1 | 99 | 99 | [0.1215103 0.53203128 0.2977002 0.59765629] | [0.11653942 0.62421879 0.87874031 0.88984379] | 13C NMR | 126 MHz | CDCl3 | 166.99, 144.90, 142.98, 139.33, 132.66, 129.27, 129.24, 128.76, 128.51, 127.70, 127.47, 127.27, 126.94, 126.85, 126.11, 80.73, 77.55, 51.99 | null | [(166.99, None, None), (144.9, None, None), (142.98, None, None), (139.33, None, None), (132.66, None, None), (129.27, None, None), (129.24, None, None), (128.76, None, None), (128.51, None, None), (127.7, None, None), (127.47, None, None), (127.27, None, None), (126.94, None, None), (126.85, None, None), (126.11, None... | 22 | 14 | 18 |
10.1021_jacs.4c01443 | COC1C=CC([C@@H]([C@@](C2C=CC=CC=2)(C2C=CC=CC=2)O)O)=CC=1 | 100 | 100 | [0.1201295 0.42187504 0.28582536 0.48437504] | [0.11764406 0.51328127 0.88039733 0.80546878] | 1H NMR | 500 MHz | CDCl3 | 7.60 (d, J = 7.7 Hz, 2H), 7.34-7.27 (m, 2H), 7.25-7.19 (m, 1H), 7.10-6.98 (m, 5H), 6.95-6.88 (m, 2H), 6.64-6.56 (m, 2H), 5.50 (s, 1H), 3.66 (s, 3H), 3.05 (s, 1H), 2.31 (s, 1H) | null | [('d', ['7.7Hz'], '2H', 7.6, 7.6), ('m', [], '2H', 7.34, 7.27), ('m', [], '1H', 7.25, 7.19), ('m', [], '5H', 7.1, 6.98), ('m', [], '2H', 6.95, 6.88), ('m', [], '2H', 6.64, 6.56), ('s', [], '1H', 5.5, 5.5), ('s', [], '3H', 3.66, 3.66), ('s', [], '1H', 3.05, 3.05), ('s', [], '1H', 2.31, 2.31)] | 20 | 9 | 20 |
10.1021_jacs.4c01443 | COC1C=CC([C@@H]([C@@](C2C=CC=CC=2)(C2C=CC=CC=2)O)O)=CC=1 | 100 | 100 | [0.1201295 0.42187504 0.28582536 0.48437504] | [0.11764406 0.51328127 0.88039733 0.80546878] | 13C NMR | 126 MHz | CDCl3 | 159.06, 145.15, 143.55, 130.93, 129.20, 128.39, 127.63, 127.29, 126.96, 126.65, 126.17, 112.92, 80.75, 77.57, 55.12 | null | [(159.06, None, None), (145.15, None, None), (143.55, None, None), (130.93, None, None), (129.2, None, None), (128.39, None, None), (127.63, None, None), (127.29, None, None), (126.96, None, None), (126.65, None, None), (126.17, None, None), (112.92, None, None), (80.75, None, None), (77.57, None, None), (55.12, None, ... | 21 | 11 | 15 |
10.1021_jacs.4c01443 | O(c1ccc([C@@H](O)[C@](O)(c2ccccc2)c2ccccc2)cc1)C(F)(F)F | 102 | 102 | [0.12068181 0.22734376 0.2902439 0.28945314] | [0.11653942 0.31777345 0.87874031 0.61171876] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.53 (m, 2H), 7.34-7.20 (m, 3H), 7.04-6.84 (m, 9H), 5.48 (s, 1H), 3.07 (s, 1H), 2.51 (s, 1H) | null | [('m', [], '2H', 7.59, 7.53), ('m', [], '3H', 7.34, 7.2), ('m', [], '9H', 7.04, 6.84), ('s', [], '1H', 5.48, 5.48), ('s', [], '1H', 3.07, 3.07), ('s', [], '1H', 2.51, 2.51)] | 17 | 8 | 17 |
10.1021_jacs.4c01443 | O(c1ccc([C@@H](O)[C@](O)(c2ccccc2)c2ccccc2)cc1)C(F)(F)F | 102 | 102 | [0.12068181 0.22734376 0.2902439 0.28945314] | [0.11653942 0.31777345 0.87874031 0.61171876] | 13C NMR | 101 MHz | CDCl3 | 148.58, 144.77, 142.92, 137.46, 129.44, 128.55, 127.72, 127.56, 126.96, 126.93, 126.10, 121.66, 120.39 (q, JC-F = 257 Hz), 80.71, 77.22 | null | [(148.58, None, None), (144.77, None, None), (142.92, None, None), (137.46, None, None), (129.44, None, None), (128.55, None, None), (127.72, None, None), (127.56, None, None), (126.96, None, None), (126.93, None, None), (126.1, None, None), (121.66, None, None), (120.39, 'q', 257.0), (80.71, None, None), (77.22, None,... | 21 | 11 | 15 |
10.1021_jacs.4c01443 | O(c1ccc([C@@H](O)[C@](O)(c2ccccc2)c2ccccc2)cc1)C(F)(F)F | 102 | 102 | [0.12068181 0.22734376 0.2902439 0.28945314] | [0.11653942 0.31777345 0.87874031 0.61171876] | 19F NMR | 376 MHz | CDCl3 | -57.87 | null | [(-57.87, None, None)] | 3 | 1 | 1 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1ccc(F)cc1)[C@@](O)(c1ccccc1)c1ccccc1 | 103 | 103 | [0.1201295 0.15195314 0.26290409 0.22734376] | [0.11709173 0.24492189 0.87929265 0.53671877] | 1H NMR | 600 MHz | CDCl3 | 7.61-7.54 (m, 2H), 7.36-7.28 (m, 2H), 7.26-7.20 (m, 1H), 7.06-6.97 (m, 5H), 6.95-6.88 (m, 2H), 6.76-6.69 (m, 2H), 5.49 (s, 1H), 3.06 (s, 1H), 2.43 (s, 1H) | null | [('m', [], '2H', 7.61, 7.54), ('m', [], '2H', 7.36, 7.28), ('m', [], '1H', 7.26, 7.2), ('m', [], '5H', 7.06, 6.97), ('m', [], '2H', 6.95, 6.88), ('m', [], '2H', 6.76, 6.69), ('s', [], '1H', 5.49, 5.49), ('s', [], '1H', 3.06, 3.06), ('s', [], '1H', 2.43, 2.43)] | 17 | 8 | 17 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1ccc(F)cc1)[C@@](O)(c1ccccc1)c1ccccc1 | 103 | 103 | [0.1201295 0.15195314 0.26290409 0.22734376] | [0.11709173 0.24492189 0.87929265 0.53671877] | 13C NMR | 151 MHz | CDCl3 | 162.21 (d, JC-F = 246.0 Hz), 144.91, 143.12, 134.51 (d, JC-F = 3.1 Hz), 129.65 (d, JC-F = 7.9 Hz), 128.50, 127.68, 127.46, 126.93, 126.80, 126.08, 114.23 (d, JC-F = 21.4 Hz) | null | [(162.21, 'd', 246.0), (144.91, None, None), (143.12, None, None), (134.51, 'd', 3.1), (129.65, 'd', 7.9), (128.5, None, None), (127.68, None, None), (127.46, None, None), (126.93, None, None), (126.8, None, None), (126.08, None, None), (114.23, 'd', 21.4)] | 20 | 10 | 12 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1ccc(F)cc1)[C@@](O)(c1ccccc1)c1ccccc1 | 103 | 103 | [0.1201295 0.15195314 0.26290409 0.22734376] | [0.11709173 0.24492189 0.87929265 0.53671877] | 19F NMR | 376 MHz | CDCl3 | -114.66 | null | [(-114.66, None, None)] | 1 | 1 | 1 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1ccc(Cl)cc1)[C@@](O)(c1ccccc1)c1ccccc1 | 104 | 104 | [0.12040566 0.15214845 0.2717412 0.22695314] | [0.11709173 0.24531251 0.89365298 0.53632817] | 1H NMR | 500 MHz | CDCl3 | 7.60-7.51 (m, 2H), 7.37-7.20 (m, 3H), 7.09-6.96 (m, 7H), 6.90-6.82 (m, 2H), 5.47 (s, 1H), 3.03 (s, 1H), 2.45 (s, 1H) | null | [('m', [], '2H', 7.6, 7.51), ('m', [], '3H', 7.37, 7.2), ('m', [], '7H', 7.09, 6.96), ('m', [], '2H', 6.9, 6.82), ('s', [], '1H', 5.47, 5.47), ('s', [], '1H', 3.03, 3.03), ('s', [], '1H', 2.45, 2.45)] | 17 | 8 | 17 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1ccc(Cl)cc1)[C@@](O)(c1ccccc1)c1ccccc1 | 104 | 104 | [0.12040566 0.15214845 0.2717412 0.22695314] | [0.11709173 0.24531251 0.89365298 0.53632817] | 13C NMR | 126 MHz | CDCl3 | 144.82, 142.99, 137.31, 133.41, 129.41, 128.52, 127.75, 127.50, 126.90, 126.89, 126.09, 80.68, 77.33 | null | [(144.82, None, None), (142.99, None, None), (137.31, None, None), (133.41, None, None), (129.41, None, None), (128.52, None, None), (127.75, None, None), (127.5, None, None), (126.9, None, None), (126.89, None, None), (126.09, None, None), (80.68, None, None), (77.33, None, None)] | 20 | 10 | 13 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1ccc(Br)cc1)[C@@](O)(c1ccccc1)c1ccccc1 | 104 | 105 | [0.12095797 0.80156253 0.28389222 0.87343751] | [0.11764406 0.1140625 0.89475756 0.40703128] | 1H NMR | 600 MHz | CDCl3 | 7.62-7.54 (m, 2H), 7.37-7.29 (m, 2H), 7.26-7.21 (m, 1H), 7.19-7.16 (m, 2H), 7.09-7.00 (m, 5H), 6.86-6.80 (m, 2H), 5.49 (s, 1H), 3.01 (s, 1H), 2.41 (s, 1H) | null | [('m', [], '2H', 7.62, 7.54), ('m', [], '2H', 7.37, 7.29), ('m', [], '1H', 7.26, 7.21), ('m', [], '2H', 7.19, 7.16), ('m', [], '5H', 7.09, 7.0), ('m', [], '2H', 6.86, 6.8), ('s', [], '1H', 5.49, 5.49), ('s', [], '1H', 3.01, 3.01), ('s', [], '1H', 2.41, 2.41)] | 17 | 8 | 17 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1ccc(Br)cc1)[C@@](O)(c1ccccc1)c1ccccc1 | 104 | 105 | [0.12095797 0.80156253 0.28389222 0.87343751] | [0.11764406 0.1140625 0.89475756 0.40703128] | 13C NMR | 151 MHz | CDCl3 | 144.80, 142.94, 137.81, 130.45, 129.75, 128.55, 127.78, 127.53, 126.92, 126.88, 126.09, 121.68, 80.64, 77.39 | null | [(144.8, None, None), (142.94, None, None), (137.81, None, None), (130.45, None, None), (129.75, None, None), (128.55, None, None), (127.78, None, None), (127.53, None, None), (126.92, None, None), (126.88, None, None), (126.09, None, None), (121.68, None, None), (80.64, None, None), (77.39, None, None)] | 20 | 10 | 14 |
10.1021_jacs.4c01443 | CC(C)(C)c1ccc([C@H](O)C(O)(c2ccccc2)c2ccccc2)cc1 | 105 | 105 | [0.12040566 0.69765626 0.27781671 0.75859378] | [0.11819637 0.79140626 0.87818797 0.88984379] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.55 (m, 2H), 7.32-7.27 (m, 2H), 7.23-7.18 (m, 1H), 7.09-6.98 (m, 7H), 6.91-6.87 (m, 2H), 5.48 (s, 1H), 3.06 (s, 1H), 2.36 (s, 1H), 1.17 (s, 9H) | null | [('m', [], '2H', 7.62, 7.55), ('m', [], '2H', 7.32, 7.27), ('m', [], '1H', 7.23, 7.18), ('m', [], '7H', 7.09, 6.98), ('m', [], '2H', 6.91, 6.87), ('s', [], '1H', 5.48, 5.48), ('s', [], '1H', 3.06, 3.06), ('s', [], '1H', 2.36, 2.36), ('s', [], '9H', 1.17, 1.17)] | 26 | 9 | 26 |
10.1021_jacs.4c01443 | CC(C)(C)c1ccc([C@H](O)C(O)(c2ccccc2)c2ccccc2)cc1 | 105 | 105 | [0.12040566 0.69765626 0.27781671 0.75859378] | [0.11819637 0.79140626 0.87818797 0.88984379] | 13C NMR | 126 MHz | CDCl3 | 150.59, 145.12, 143.55, 135.75, 128.31, 127.72, 127.50, 127.21, 126.99, 126.61, 126.23, 124.37, 80.74, 77.74, 34.38, 31.25 | null | [(150.59, None, None), (145.12, None, None), (143.55, None, None), (135.75, None, None), (128.31, None, None), (127.72, None, None), (127.5, None, None), (127.21, None, None), (126.99, None, None), (126.61, None, None), (126.23, None, None), (124.37, None, None), (80.74, None, None), (77.74, None, None), (34.38, None, ... | 24 | 12 | 16 |
10.1021_jacs.4c01443 | c1(-c2ccc([C@@H](O)[C@](O)(c3ccccc3)c3ccccc3)cc2)ccccc1 | 107 | 107 | [0.12123413 0.50468753 0.2861015 0.57812504] | [0.11709173 0.59687504 0.87929265 0.88906251] | 1H NMR | 600 MHz | CDCl3 | 7.67-7.61 (m, 2H), 7.49-7.45 (m, 2H), 7.37-7.21 (m, 8H), 7.13-7.00 (m, 7H), 5.61 (s, 1H), 3.08 (s, 1H), 2.38 (s, 1H) | null | [('m', [], '2H', 7.67, 7.61), ('m', [], '2H', 7.49, 7.45), ('m', [], '8H', 7.37, 7.21), ('m', [], '7H', 7.13, 7.0), ('s', [], '1H', 5.61, 5.61), ('s', [], '1H', 3.08, 3.08), ('s', [], '1H', 2.38, 2.38)] | 22 | 11 | 22 |
10.1021_jacs.4c01443 | c1(-c2ccc([C@@H](O)[C@](O)(c3ccccc3)c3ccccc3)cc2)ccccc1 | 107 | 107 | [0.12123413 0.50468753 0.2861015 0.57812504] | [0.11709173 0.59687504 0.87929265 0.88906251] | 13C NMR | 151 MHz | CDCl3 | 145.02, 143.29, 140.62, 140.35, 137.82, 128.70, 128.48, 128.47, 127.69, 127.41, 127.25, 126.97, 126.95, 126.79, 126.20, 126.10, 80.81, 77.78 | null | [(145.02, None, None), (143.29, None, None), (140.62, None, None), (140.35, None, None), (137.82, None, None), (128.7, None, None), (128.48, None, None), (128.47, None, None), (127.69, None, None), (127.41, None, None), (127.25, None, None), (126.97, None, None), (126.95, None, None), (126.79, None, None), (126.2, None... | 26 | 14 | 18 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1cccc2ccccc12)[C@](O)(c1ccccc1)c1ccccc1 | 108 | 108 | [0.12068181 0.3621094 0.26980809 0.43593751] | [0.11764406 0.45781253 0.89420532 0.75000007] | 1H NMR | 600 MHz | CDCl3 | 7.70-7.57 (m, 6H), 7.37-7.18 (m, 5H), 7.14-7.12 (t, J = 7.8 Hz, 1H), 6.97-6.89 (m, 2H), 6.84-6.74 (m, 3H), 6.40 (s, 1H), 3.32 (s, 1H), 2.37 (s, 1H) | null | [('m', [], '6H', 7.7, 7.57), ('m', [], '5H', 7.37, 7.18), ('t', ['7.8Hz'], '1H', 7.14, 7.12), ('m', [], '2H', 6.97, 6.89), ('m', [], '3H', 6.84, 6.74), ('s', [], '1H', 6.4, 6.4), ('s', [], '1H', 3.32, 3.32), ('s', [], '1H', 2.37, 2.37)] | 20 | 13 | 20 |
10.1021_jacs.4c01443 | [H][C@@](O)(c1cccc2ccccc12)[C@](O)(c1ccccc1)c1ccccc1 | 108 | 108 | [0.12068181 0.3621094 0.26980809 0.43593751] | [0.11764406 0.45781253 0.89420532 0.75000007] | 13C NMR | 151 MHz | CDCl3 | 145.28, 143.13, 134.90, 132.98, 131.79, 128.51, 128.39, 128.34, 127.42, 127.31, 127.27, 126.76, 126.72, 126.55, 125.52, 124.88, 124.84, 122.89, 80.97, 72.24 | null | [(145.28, None, None), (143.13, None, None), (134.9, None, None), (132.98, None, None), (131.79, None, None), (128.51, None, None), (128.39, None, None), (128.34, None, None), (127.42, None, None), (127.31, None, None), (127.27, None, None), (126.76, None, None), (126.72, None, None), (126.55, None, None), (125.52, Non... | 24 | 16 | 20 |
10.1021_jacs.4c01443 | O[C@@H](c1ccc2ccccc2c1)[C@](O)(c1ccccc1)c1ccccc1 | 109 | 109 | [0.12095797 0.22656252 0.28775847 0.28828126] | [0.11653942 0.31777345 0.87929265 0.61171876] | 1H NMR | 600 MHz | CDCl3 | 7.69-7.59 (m, 4H), 7.53-7.46 (m, 2H), 7.39-7.29 (m, 4H), 7.23 (t, J = 7.4 Hz, 1H), 7.09-6.95 (m, 6H), 5.68 (s, 1H), 3.11 (s, 1H), 2.51 (s, 1H) | null | [('m', [], '4H', 7.69, 7.59), ('m', [], '2H', 7.53, 7.46), ('m', [], '4H', 7.39, 7.29), ('t', ['7.4Hz'], '1H', 7.23, 7.23), ('m', [], '6H', 7.09, 6.95), ('s', [], '1H', 5.68, 5.68), ('s', [], '1H', 3.11, 3.11), ('s', [], '1H', 2.51, 2.51)] | 20 | 13 | 20 |
10.1021_jacs.4c01443 | O[C@@H](c1ccc2ccccc2c1)[C@](O)(c1ccccc1)c1ccccc1 | 109 | 109 | [0.12095797 0.22656252 0.28775847 0.28828126] | [0.11653942 0.31777345 0.87929265 0.61171876] | 13C NMR | 151 MHz | CDCl3 | 144.98, 143.27, 136.40, 132.84, 132.66, 128.47, 128.06, 127.68, 127.47, 127.40, 127.24, 126.96, 126.79, 126.19, 126.03, 125.89, 125.82, 80.85, 78.05 | null | [(144.98, None, None), (143.27, None, None), (136.4, None, None), (132.84, None, None), (132.66, None, None), (128.47, None, None), (128.06, None, None), (127.68, None, None), (127.47, None, None), (127.4, None, None), (127.24, None, None), (126.96, None, None), (126.79, None, None), (126.19, None, None), (126.03, None... | 24 | 16 | 19 |
10.1021_jacs.4c01443 | O[C@@]([C@@](C1=CC=CC=C1)(C1=CC=CC=C1)O)(C1SC2C(=CC=CC=2)C=1)[H] | 110 | 110 | [0.12068181 0.15214845 0.27422663 0.22597658] | [0.11653942 0.24531251 0.87874031 0.53632817] | 1H NMR | 600 MHz | CDCl3 | 7.70-7.49 (m, 4H), 7.38-7.18 (m, 7H), 7.13-6.92 (m, 4H), 5.96 (d, J = 7.1 Hz, 1H), 3.19 (s, 1H), 2.51 (s, 1H) | null | [('m', [], '4H', 7.7, 7.49), ('m', [], '7H', 7.38, 7.18), ('m', [], '4H', 7.13, 6.92), ('d', ['7.1Hz'], '1H', 5.96, 5.96), ('s', [], '1H', 3.19, 3.19), ('s', [], '1H', 2.51, 2.51)] | 18 | 11 | 18 |
10.1021_jacs.4c01443 | O[C@@]([C@@](C1=CC=CC=C1)(C1=CC=CC=C1)O)(C1SC2C(=CC=CC=2)C=1)[H] | 110 | 110 | [0.12068181 0.15214845 0.27422663 0.22597658] | [0.11653942 0.24531251 0.87874031 0.53632817] | 13C NMR | 151 MHz | CDCl3 | 144.49, 142.95, 142.67, 140.20, 138.66, 128.58, 128.05, 127.49, 127.07, 126.45, 125.80, 124.19, 124.00, 123.71, 123.45, 122.14, 80.48, 75.38 | null | [(144.49, None, None), (142.95, None, None), (142.67, None, None), (140.2, None, None), (138.66, None, None), (128.58, None, None), (128.05, None, None), (127.49, None, None), (127.07, None, None), (126.45, None, None), (125.8, None, None), (124.19, None, None), (124.0, None, None), (123.71, None, None), (123.45, None,... | 22 | 14 | 18 |
10.1021_jacs.4c01443 | CC(C)=C[C@@H](O)[C@@](O)(c1ccccc1)c1ccccc1 | 113 | 113 | [0.12040566 0.53164064 0.25075305 0.59414064] | [0.11819637 0.62421879 0.87818797 0.69453129] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.60 (m, 2H), 7.40-7.32 (m, 4H), 7.26-7.21 (m, 3H), 7.15 (t, J = 7.3 Hz, 1H), 5.38 (d, J = 8.7 Hz, 1H), 5.22 (d, J = 8.8 Hz, 1H), 3.16 (s, 1H), 1.61 (s, 3H), 1.55 (s, 3H) | null | [('m', [], '2H', 7.66, 7.6), ('m', [], '4H', 7.4, 7.32), ('m', [], '3H', 7.26, 7.21), ('t', ['7.3Hz'], '1H', 7.15, 7.15), ('d', ['8.7Hz'], '1H', 5.38, 5.38), ('d', ['8.8Hz'], '1H', 5.22, 5.22), ('s', [], '1H', 3.16, 3.16), ('s', [], '3H', 1.61, 1.61), ('s', [], '3H', 1.55, 1.55)] | 20 | 8 | 19 |
10.1021_jacs.4c01443 | CC(C)=C[C@@H](O)[C@@](O)(c1ccccc1)c1ccccc1 | 113 | 113 | [0.12040566 0.53164064 0.25075305 0.59414064] | [0.11819637 0.62421879 0.87818797 0.69453129] | 13C NMR | 101 MHz | CDCl3 | 145.44, 143.74, 138.58, 128.33, 127.76, 127.14, 126.72, 126.66, 126.21, 122.18, 80.05, 72.65, 25.84, 18.32 | null | [(145.44, None, None), (143.74, None, None), (138.58, None, None), (128.33, None, None), (127.76, None, None), (127.14, None, None), (126.72, None, None), (126.66, None, None), (126.21, None, None), (122.18, None, None), (80.05, None, None), (72.65, None, None), (25.84, None, None), (18.32, None, None)] | 18 | 9 | 14 |
10.1021_jacs.4c01443 | Cc1ccc(C)c(OCCCC(C)(C)C(=O)Oc2ccc([C@@H](O)[C@@](O)(c3ccccc3)c3ccccc3)cc2)c1 | 115 | 115 | [0.12068181 0.47890626 0.42224826 0.53984378] | [0.11709173 0.56796877 0.87929265 0.88906251] | 13C NMR | 151 MHz | CDCl3 | 176.26, 156.78, 150.25, 145.01, 143.23, 136.40, 136.38, 130.29, 129.09, 128.32, 127.62, 127.26, 126.98, 126.69, 126.12, 123.53, 120.70, 120.38, 111.88, 80.62, 77.27, 67.68, 42.31, 37.02, 25.17, 25.06, 25.03, 21.36, 15.75 | null | [(176.26, None, None), (156.78, None, None), (150.25, None, None), (145.01, None, None), (143.23, None, None), (136.4, None, None), (136.38, None, None), (130.29, None, None), (129.09, None, None), (128.32, None, None), (127.62, None, None), (127.26, None, None), (126.98, None, None), (126.69, None, None), (126.12, Non... | 35 | 24 | 29 |
10.1039_d0cc00738b | O=Cc1c(-c2ccccc2)cc(-c2ccccc2)c(-c2ccccc2)c1O | 2 | 2 | [0.07842937 0.27656251 0.23501195 0.41406254] | [0.2560001 0.25156252 0.92126895 0.39218752] | 1H NMR | 400 MHz | CDCl3 | 7.04 (s, 1H), 7.13-7.17 (m, 2H), 7.18-7.23 (m, 5H), 7.24-7.30 (m, 3H), 7.48 (m, 5H), 9.94 (s, 1H), 12.45 (s, 1H) | null | [('s', [], '1H', 7.04, 7.04), ('m', [], '2H', 7.17, 7.13), ('m', [], '5H', 7.23, 7.18), ('m', [], '3H', 7.3, 7.24), ('m', [], '5H', 7.48, 7.48), ('s', [], '1H', 9.94, 9.94), ('s', [], '1H', 12.45, 12.45)] | 18 | 12 | 18 |
10.1039_d0cc00738b | O=Cc1c(-c2ccccc2)cc(-c2ccccc2)c(-c2ccccc2)c1O | 2 | 2 | [0.07842937 0.27656251 0.23501195 0.41406254] | [0.2560001 0.25156252 0.92126895 0.39218752] | 13C NMR | 100 MHz | CDCl3 | 116.9, 123.5, 127.1, 127.4, 127.7 (2C), 127.8 (2C), 128.4, 128.5 (2C), 128.6, 129.5 (2C), 130.1 (2C), 131.1 (2C), 134.9, 137.3, 140.2, 146.3, 149.4, 160.8, 196.9 | null | [(116.9, None, None), (123.5, None, None), (127.1, None, None), (127.4, None, None), (127.7, None, None), (127.8, None, None), (128.4, None, None), (128.5, None, None), (128.6, None, None), (129.5, None, None), (130.1, None, None), (131.1, None, None), (134.9, None, None), (137.3, None, None), (140.2, None, None), (146... | 25 | 19 | 19 |
10.1039_d0cc00738b | O=Cc1c(O)c(-c2ccccc2)c(-c2ccccc2)c(Br)c1-c1ccccc1 | 4 | 4 | [0.07849841 0.09995118 0.23473578 0.23750001] | [0.25544778 0.06933594 0.92237353 0.22832032] | 1H NMR | 400 MHz | CDCl3 | 7.10-7.14 (m, 4H), 7.19-7.25 (m, 6H), 7.40-7.44 (m, 2H), 7.52-7.56 (m, 3H), 9.61 (s, 1H), 12.34 (s, 1H) | null | [('m', [], '4H', 7.14, 7.1), ('m', [], '6H', 7.25, 7.19), ('m', [], '2H', 7.44, 7.4), ('m', [], '3H', 7.56, 7.52), ('s', [], '1H', 9.61, 9.61), ('s', [], '1H', 12.34, 12.34)] | 17 | 11 | 17 |
10.1039_d0cc00738b | O=Cc1c(O)c(-c2ccccc2)c(-c2ccccc2)c(Br)c1-c1ccccc1 | 4 | 4 | [0.07849841 0.09995118 0.23473578 0.23750001] | [0.25544778 0.06933594 0.92237353 0.22832032] | 13C NMR | 100 MHz | CDCl3 | 116.0, 119.3, 127.0, 127.3, 127.4 (2C), 127.5 (2C), 128.3 (2C), 128.5, 129.5 (2C), 130.0 (2C), 130.4 (2C), 132.2, 134.7, 137.0, 139.9, 146.2, 150.7, 159.3, 197.1 | null | [(116.0, None, None), (119.3, None, None), (127.0, None, None), (127.3, None, None), (127.4, None, None), (127.5, None, None), (128.3, None, None), (128.5, None, None), (129.5, None, None), (130.0, None, None), (130.4, None, None), (132.2, None, None), (134.7, None, None), (137.0, None, None), (139.9, None, None), (146... | 25 | 19 | 19 |
10.1039_d0cc00738b | O=Cc1c(O)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 | 5 | 5 | [0.07787705 0.71953128 0.23473578 0.85703131] | [0.25627624 0.69453129 0.92126895 0.83203132] | 1H NMR | 500 MHz | CDCl3 | 6.72-6.74 (m, 2H), 6.76-6.78 (m, 2H), 6.83-6.88 (m, 6H), 7.14-7.16 (m, 5H), 7.19-7.22 (m, 5H), 9.70 (s, 1H), 12.42 (s, 1H) | null | [('m', [], '2H', 6.74, 6.72), ('m', [], '2H', 6.78, 6.76), ('m', [], '6H', 6.88, 6.83), ('m', [], '5H', 7.16, 7.14), ('m', [], '5H', 7.22, 7.19), ('s', [], '1H', 9.7, 9.7), ('s', [], '1H', 12.42, 12.42)] | 22 | 14 | 22 |
10.1039_d0cc00738b | O=Cc1c(O)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 | 5 | 5 | [0.07787705 0.71953128 0.23473578 0.85703131] | [0.25627624 0.69453129 0.92126895 0.83203132] | 13C NMR | 125 MHz | CDCl3 | 117.8, 125.6, 126.1, 126.7, 126.8 (4C), 127.3, 127.5 (2C), 127.6 (2C), 130.0, 130.4 (2C), 130.8 (2C), 131.0 (2C), 131.5 (2C), 133.4, 135.4, 136.2, 138.5, 139.0, 145.2, 149.8, 159.4, 197.7 | null | [(117.8, None, None), (125.6, None, None), (126.1, None, None), (126.7, None, None), (126.8, None, None), (127.3, None, None), (127.5, None, None), (127.6, None, None), (130.0, None, None), (130.4, None, None), (130.8, None, None), (131.0, None, None), (131.5, None, None), (133.4, None, None), (135.4, None, None), (136... | 31 | 23 | 22 |
10.1039_d0cc00738b | C(c1c(O)c(-c2ccccc2)c(-c2ccc(C(C)(C)C)cc2)c(-c2ccccc2)c1-c1ccccc1)=O | 6 | 6 | [0.07981017 0.31914065 0.28002599 0.45664065] | [0.26732263 0.29726564 0.92126895 0.43476563] | 1H NMR | 500 MHz | CDCl3 | 1.09 (s, 9H), 6.58-6.60 (m, 2H), 6.72-6.74 (m, 2H), 6.82-6.85 (m, 5H), 7.11-7.15 (m, 5H), 7.17-7.21 (m, 5H), 9.69 (s, 1H), 12.40 (s, 1H) | null | [('s', [], '9H', 1.09, 1.09), ('m', [], '2H', 6.6, 6.58), ('m', [], '2H', 6.74, 6.72), ('m', [], '5H', 6.85, 6.82), ('m', [], '5H', 7.15, 7.11), ('m', [], '5H', 7.21, 7.17), ('s', [], '1H', 9.69, 9.69), ('s', [], '1H', 12.4, 12.4)] | 30 | 14 | 30 |
10.1039_d0cc00738b | C(c1c(O)c(-c2ccccc2)c(-c2ccc(C(C)(C)C)cc2)c(-c2ccccc2)c1-c1ccccc1)=O | 6 | 6 | [0.07981017 0.31914065 0.28002599 0.45664065] | [0.26732263 0.29726564 0.92126895 0.43476563] | 13C NMR | 125 MHz | CDCl3 | 31.1 (3C), 34.1, 117.8, 123.6 (2C), 125.9, 126.7 (3C), 127.2, 127.4 (2C), 127.5 (2C), 129.8, 130.5 (2C), 130.9 (2C), 131.0 (2C), 131.1 (2C), 133.5, 135.3, 135.6, 136.4, 139.1, 145.3, 148.4, 150.0, 159.3, 197.8 | null | [(31.1, None, None), (34.1, None, None), (117.8, None, None), (123.6, None, None), (125.9, None, None), (126.7, None, None), (127.2, None, None), (127.4, None, None), (127.5, None, None), (129.8, None, None), (130.5, None, None), (130.9, None, None), (131.0, None, None), (131.1, None, None), (133.5, None, None), (135.3... | 35 | 25 | 24 |
10.1039_d0cc00738b | O=Cc1c(O)c(-c2ccccc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1-c1ccccc1 | 8 | 8 | [0.07898169 0.09433594 0.26262792 0.23144533] | [0.27781671 0.06914063 0.92182129 0.22480469] | 1H NMR | 400 MHz | CDCl3 | 6.55-6.62 (m, 4H), 6.65-6.72 (m, 4H), 7.10-7.12 (m, 4H), 7.17-7.23 (m, 6H), 9.68 (s, 1H), 12.41 (s, 1H) | null | [('m', [], '4H', 6.62, 6.55), ('m', [], '4H', 6.72, 6.65), ('m', [], '4H', 7.12, 7.1), ('m', [], '6H', 7.23, 7.17), ('s', [], '1H', 9.68, 9.68), ('s', [], '1H', 12.41, 12.41)] | 20 | 12 | 20 |
10.1021_ol201503j | CCCCC#Cc1ccccc1 | 1 | 1 | [0.60762872 0.53359377 0.77343755 0.58359377] | [0.11424633 0.6039063 0.8826287 0.85390627] | 1H NMR | 600 MHz | not_known | 7.37-7.39 (m, 2H), 7.22-7.27 (m, 3H), 2.39 (t, 2H, J = 7.2 Hz), 1.57 (q, 2H, J = 7.2 Hz), 1.48 (s, 2H, J = 6.6 Hz), 0.93 (t, 3H, J = 7.2 Hz) | null | [('m', [], '2H', 7.39, 7.37), ('m', [], '3H', 7.27, 7.22), ('t', ['7.2Hz'], '2H', 2.39, 2.39), ('q', ['7.2Hz'], '2H', 1.57, 1.57), ('s', ['6.6Hz'], '2H', 1.48, 1.48), ('t', ['7.2Hz'], '3H', 0.93, 0.93)] | 14 | 7 | 14 |
10.1021_ol201503j | CCCCC#Cc1ccccc1 | 1 | 1 | [0.60762872 0.53359377 0.77343755 0.58359377] | [0.11424633 0.6039063 0.8826287 0.85390627] | 13C NMR | 150 MHz | not_known | 131.8 (CH), 128.4 (CH), 127.7 (CH), 124.4 (C), 90.6 (C), 80.9 (C), 31.1 (CH2), 22.3 (CH2), 19.4 (CH2), 13.9 (CH3) | null | [(131.8, None, None), (128.4, None, None), (127.7, None, None), (124.4, None, None), (90.6, None, None), (80.9, None, None), (31.1, None, None), (22.3, None, None), (19.4, None, None), (13.9, None, None)] | 12 | 10 | 10 |
10.1021_ol201503j | CC#Cc1ccccc1 | 3 | 2 | [0.23683366 0.3433594 0.35664063 0.37695316] | [0.11475184 0.72617194 0.8826287 0.89843758] | 1H NMR | 600 MHz | not_known | 4.41 (dd, 1H, J = 9.0 Hz, 5.4 Hz), 4.30 (q, 2H, J = 7.2 Hz), 3.96 (dd, 1H, J = 11.4 Hz, 8.4 Hz), 3.8 (dd, 1H, J = 11.4 Hz, 5.4 Hz), 1.32 (t, 3H, J = 7.2 Hz) | null | [('dd', ['9.0Hz', '5.4Hz'], '1H', 4.41, 4.41), ('q', ['7.2Hz'], '2H', 4.3, 4.3), ('dd', ['11.4Hz', '8.4Hz'], '1H', 3.96, 3.96), ('dd', ['11.4Hz', '5.4Hz'], '1H', 3.8, 3.8), ('t', ['7.2Hz'], '3H', 1.32, 1.32)] | 8 | 4 | 8 |
10.1021_ol201503j | C(=O)(OC)C1(c2ccccc2)C(C)=C1c1ccccc1 | 4 | 4 | [0.11829045 0.50859378 0.26084561 0.59765629] | [0.11424633 0.62343755 0.88363977 0.79687508] | 1H NMR | 400 MHz | not_known | 7.64 (dd, 2H, J = 7.2 Hz, 1.2 Hz), 7.24-7.47 (m, 8H), 3.76 (s, 3H), 2.79 (s, 3H) | null | [('dd', ['7.2Hz', '1.2Hz'], '2H', 7.64, 7.64), ('m', [], '8H', 7.47, 7.24), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 2.79, 2.79)] | 16 | 8 | 16 |
10.1021_ol201503j | C(=O)(OC)C1(c2ccccc2)C(C)=C1c1ccccc1 | 4 | 4 | [0.11829045 0.50859378 0.26084561 0.59765629] | [0.11424633 0.62343755 0.88363977 0.79687508] | 13C NMR | 100 MHz | not_known | 175.4 (C), 141.5 (C), 129.6 (CH), 129.2 (CH), 129.1 (CH), 128.8 (CH), 128.5 (CH), 126.9 (C), 126.6 (CH), 111.6 (C), 108.8 (C), 52.2 (CH3), 35.6 (C), 9.9 (CH3) | null | [(175.4, None, None), (141.5, None, None), (129.6, None, None), (129.2, None, None), (129.1, None, None), (128.8, None, None), (128.5, None, None), (126.9, None, None), (126.6, None, None), (111.6, None, None), (108.8, None, None), (52.2, None, None), (35.6, None, None), (9.9, None, None)] | 18 | 14 | 14 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(CC)=C1c1ccccc1 | 5 | 5 | [0.11879597 0.09296876 0.26008733 0.18261721] | [0.11525736 0.20820313 0.88363977 0.4058594 ] | 1H NMR | 400 MHz | not_known | 7.65 (dd, 2H, J = 8.8 Hz, 1.6 Hz), 7.19-7.43 (m, 8H), 3.70 (s, 3H), 2.79 (q, 2H, J = 7.6Hz), 1.36 (t, 3H, J = 7.6 Hz) | null | [('dd', ['8.8Hz', '1.6Hz'], '2H', 7.65, 7.65), ('m', [], '8H', 7.43, 7.19), ('s', [], '3H', 3.7, 3.7), ('q', ['7.6Hz'], '2H', 2.79, 2.79), ('t', ['7.6Hz'], '3H', 1.36, 1.36)] | 18 | 9 | 18 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(CC)=C1c1ccccc1 | 5 | 5 | [0.11879597 0.09296876 0.26008733 0.18261721] | [0.11525736 0.20820313 0.88363977 0.4058594 ] | 13C NMR | 100 MHz | not_known | 175.5 (C), 141.5 (C), 129.6 (CH), 129.1 (CH), 129.0 (CH), 128.4 (CH), 128.3 (CH), 126.8 (C), 126.4 (CH), 111.6 (C), 107.9 (C), 52.2 (CH3), 35.6 (C), 18.7 (CH2), 12.4 (CH3) | null | [(175.5, None, None), (141.5, None, None), (129.6, None, None), (129.1, None, None), (129.0, None, None), (128.4, None, None), (128.3, None, None), (126.8, None, None), (126.4, None, None), (111.6, None, None), (107.9, None, None), (52.2, None, None), (35.6, None, None), (18.7, None, None), (12.4, None, None)] | 19 | 15 | 15 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(CCCC)=C1c1ccccc1 | 5 | 5 | [0.11879597 0.42890626 0.28637409 0.51953129] | [0.11475184 0.54414067 0.88313423 0.74335942] | 1H NMR | 400 MHz | not_known | 7.54 (d, 2H, J = 7.2 Hz), 7.14-7.39 (m, 8H), 3.67 (s, 3H), 2.73 (t, 2H, J = 7.2 Hz), 1.73 (q, 2H, J = 7.6 Hz), 1.41 (m, 2H), 0.92 (t, 3H, J = 7.2 Hz) | null | [('d', ['7.2Hz'], '2H', 7.54, 7.54), ('m', [], '8H', 7.39, 7.14), ('s', [], '3H', 3.67, 3.67), ('t', ['7.2Hz'], '2H', 2.73, 2.73), ('q', ['7.6Hz'], '2H', 1.73, 1.73), ('m', [], '2H', 1.41, 1.41), ('t', ['7.2Hz'], '3H', 0.92, 0.92)] | 22 | 11 | 22 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(CCCC)=C1c1ccccc1 | 5 | 5 | [0.11879597 0.42890626 0.28637409 0.51953129] | [0.11475184 0.54414067 0.88313423 0.74335942] | 13C NMR | 100 MHz | not_known | 175.5 (C), 141.6 (C), 129.6 (CH), 129.1 (CH), 129.0 (CH), 128.4 (CH), 128.3 (CH), 126.9 (C), 126.4 (CH), 115.8 (C), 108.2 (C), 52.1 (CH3), 35.6 (C), 29.9 (CH2), 24.9 (CH2), 22.8 (CH2), 14.0 (CH3) | null | [(175.5, None, None), (141.6, None, None), (129.6, None, None), (129.1, None, None), (129.0, None, None), (128.4, None, None), (128.3, None, None), (126.9, None, None), (126.4, None, None), (115.8, None, None), (108.2, None, None), (52.1, None, None), (35.6, None, None), (29.9, None, None), (24.9, None, None), (22.8, N... | 21 | 17 | 17 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(CCCC)=C1c1ccc(Br)cc1 | 5 | 6 | [0.1185432 0.80468758 0.32100186 0.89843758] | [0.11525736 0.09414063 0.8826287 0.29179689] | 1H NMR | 400 MHz | not_known | 7.52 (dt, 2H, J = 6.4 Hz, 2.0 Hz), 7.15-7.40 (m, 7H), 3.68 (s, 3H), 2.72 (t, 2H, J = 7.6 Hz), 1.71 (app q, 2H, J = 7.6 Hz), 1.40 (m, 2H), 0.92 (t, 3H, J = 7.2 Hz) | null | [('dt', ['6.4Hz', '2.0Hz'], '2H', 7.52, 7.52), ('m', [], '7H', 7.4, 7.15), ('s', [], '3H', 3.68, 3.68), ('t', ['7.6Hz'], '2H', 2.72, 2.72), ('app q', ['7.6Hz'], '2H', 1.71, 1.71), ('m', [], '2H', 1.4, 1.4), ('t', ['7.2Hz'], '3H', 0.92, 0.92)] | 21 | 10 | 21 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(CCCC)=C1c1ccc(Br)cc1 | 5 | 6 | [0.1185432 0.80468758 0.32100186 0.89843758] | [0.11525736 0.09414063 0.8826287 0.29179689] | 13C NMR | 100 MHz | not_known | 175.2 (C), 141.1 (C), 132.4 (CH), 130.9 (CH), 128.3 (CH), 126.6 (CH), 125.9 (C), 123.2 (C), 116.9 (C), 107.3 (C), 52.2 (CH3), 35.6 (C), 29.8 (CH2), 24.9 (CH2), 22.7 (CH2), 13.9 (CH3) | null | [(175.2, None, None), (141.1, None, None), (132.4, None, None), (130.9, None, None), (128.3, None, None), (126.6, None, None), (125.9, None, None), (123.2, None, None), (116.9, None, None), (107.3, None, None), (52.2, None, None), (35.6, None, None), (29.8, None, None), (24.9, None, None), (22.7, None, None), (13.9, No... | 21 | 17 | 16 |
10.1021_ol201503j | C(=O)(OC)C1(c2ccccc2)C(CCCC)=C1c1ccc(OC)cc1 | 6 | 6 | [0.11879597 0.35234378 0.33465075 0.44609378] | [0.11525736 0.47187505 0.88313423 0.72265633] | 1H NMR | 400 MHz | not_known | 7.47 (d, 2H, J = 8.8 Hz), 7.36 (d, 2H, J = 8.0 Hz), 7.25 (t, 2H, J = 7.2 Hz), 7.16 (m, 1H), 6.92 (d, 2H, J = 8.8 Hz), 3.79 (s, 3H), 3.68 (s, 3H), 2.70 (t, 2H, J = 7.2 Hz), 1.71 (app q, 2H, J = 7.6 Hz), 1.41 (m, 2H), 0.92 (t, 3H, J = 7.6 Hz) | null | [('d', ['8.8Hz'], '2H', 7.47, 7.47), ('d', ['8.0Hz'], '2H', 7.36, 7.36), ('t', ['7.2Hz'], '2H', 7.25, 7.25), ('m', [], '1H', 7.16, 7.16), ('d', ['8.8Hz'], '2H', 6.92, 6.92), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.68, 3.68), ('t', ['7.2Hz'], '2H', 2.7, 2.7), ('app q', ['7.6Hz'], '2H', 1.71, 1.71), ('m', [], '2H'... | 24 | 11 | 24 |
10.1021_ol201503j | C(=O)(OC)C1(c2ccccc2)C(CCCC)=C1c1ccc(OC)cc1 | 6 | 6 | [0.11879597 0.35234378 0.33465075 0.44609378] | [0.11525736 0.47187505 0.88313423 0.72265633] | 13C NMR | 100 MHz | not_known | 175.7 (C), 160.3 (C), 141.8 (C), 131.0 (CH), 128.4 (CH), 128.2 (CH), 126.3 (CH), 119.4 (C), 114.7 (CH), 112.9 (C), 107.4 (C), 55.6 (CH3), 52.1 (CH3), 35.5 (C), 29.9 (CH2), 24.7 (CH2), 22.8 (CH2), 14.0 (CH3) | null | [(175.7, None, None), (160.3, None, None), (141.8, None, None), (131.0, None, None), (128.4, None, None), (128.2, None, None), (126.3, None, None), (119.4, None, None), (114.7, None, None), (112.9, None, None), (107.4, None, None), (55.6, None, None), (52.1, None, None), (35.5, None, None), (29.9, None, None), (24.7, N... | 22 | 18 | 18 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(CCCC)=C1c1ccc(Cl)c(Cl)c1 | 7 | 7 | [0.11879597 0.09335938 0.32024359 0.20488282] | [0.11424633 0.23007813 0.8826287 0.45468752] | 13C NMR | 100 MHz | not_known | 174.9 (C), 140.7 (C), 133.4 (C), 133.1 (C), 131.2 (CH), 130.96 (CH), 128.5 (CH), 128.4 (CH), 128.2 (CH), 127.0 (C), 126.7 (CH), 118.4 (C), 106.5 (C), 52.3 (CH3), 35.8 (C), 29.7 (CH2), 24.9 (CH2), 22.7 (CH2), 13.9 (CH3) | null | [(174.9, None, None), (140.7, None, None), (133.4, None, None), (133.1, None, None), (131.2, None, None), (130.96, None, None), (128.5, None, None), (128.4, None, None), (128.2, None, None), (127.0, None, None), (126.7, None, None), (118.4, None, None), (106.5, None, None), (52.3, None, None), (35.8, None, None), (29.7... | 21 | 19 | 19 |
10.1021_ol201503j | c1(CC2=C(c3ccccc3)C2(C(=O)OC)c2ccccc2)ccccc1 | 7 | 7 | [0.11879597 0.5152344 0.26059284 0.60507815] | [0.11525736 0.63046877 0.8826287 0.80312502] | 1H NMR | 400 MHz | not_known | 7.23-7.44 (m, 15H), 4.07 (AB q, 2H, J = 18Hz), 3.69 (s, 3H) | null | [('m', [], '15H', 7.44, 7.23), ('ABq', ['18Hz'], '2H', 4.07, 4.07), ('s', [], '3H', 3.69, 3.69)] | 20 | 11 | 20 |
10.1021_ol201503j | c1(CC2=C(c3ccccc3)C2(C(=O)OC)c2ccccc2)ccccc1 | 7 | 7 | [0.11879597 0.5152344 0.26059284 0.60507815] | [0.11525736 0.63046877 0.8826287 0.80312502] | 13C NMR | 100 MHz | not_known | 175.2 (C), 141.2 (C), 137.4 (C), 129.9 (CH), 129.3 (CH), 129.2 (CH), 129.1 (CH), 128.9 (CH), 128.5 (CH), 128.4 (CH), 127.3 (CH), 126.6 (CH), 126.4 (C), 114.8 (C), 109.4 (C), 52.2 (CH3), 36.3 (C), 31.8 (CH2) | null | [(175.2, None, None), (141.2, None, None), (137.4, None, None), (129.9, None, None), (129.3, None, None), (129.2, None, None), (129.1, None, None), (128.9, None, None), (128.5, None, None), (128.4, None, None), (127.3, None, None), (126.6, None, None), (126.4, None, None), (114.8, None, None), (109.4, None, None), (52.... | 24 | 18 | 18 |
10.1021_ol201503j | O(CC1=C(c2ccccc2)C1(C(=O)OC)c1ccccc1)[Si](C)(C)C(C)(C)C | 8 | 8 | [0.1185432 0.09311524 0.28207722 0.18222657] | [0.11475184 0.20820313 0.88363977 0.40625004] | 1H NMR | 400 MHz | not_known | 7.62 (dd, 2H, J = 8.8 Hz, 1.6 Hz), 7.19-7.43 (m, 8H), 4.94 (d, 1H, J = 16.4 Hz), 4.82 (d, 1H, J = 21 Hz), 3.69 (s, 3H), 0.95 (s, 9H), 0.10 (s, 6H) | null | [('dd', ['8.8Hz', '1.6Hz'], '2H', 7.62, 7.62), ('m', [], '8H', 7.43, 7.19), ('d', ['16.4Hz'], '1H', 4.94, 4.94), ('d', ['21Hz'], '1H', 4.82, 4.82), ('s', [], '3H', 3.69, 3.69), ('s', [], '9H', 0.95, 0.95), ('s', [], '6H', 0.1, 0.1)] | 30 | 10 | 30 |
10.1021_ol201503j | O(CC1=C(c2ccccc2)C1(C(=O)OC)c1ccccc1)[Si](C)(C)C(C)(C)C | 8 | 8 | [0.1185432 0.09311524 0.28207722 0.18222657] | [0.11475184 0.20820313 0.88363977 0.40625004] | 13C NMR | 100 MHz | not_known | 174.9 (C), 140.8 (C), 130.0 (CH), 129.4 (CH), 128.9 (CH), 128.6 (CH), 128.3 (CH), 126.6 (CH), 126.2 (CH), 113.9 (C), 110.5 (C), 58.1 (CH2), 52.2 (CH3), 37.0 (C), 26.1 (CH3), 18.6 (C),-5.1 (CH3) | null | [(174.9, None, None), (140.8, None, None), (130.0, None, None), (129.4, None, None), (128.9, None, None), (128.6, None, None), (128.3, None, None), (126.6, None, None), (126.2, None, None), (113.9, None, None), (110.5, None, None), (58.1, None, None), (52.2, None, None), (37.0, None, None), (26.1, None, None), (18.6, N... | 24 | 17 | 17 |
10.1021_ol201503j | c1(CCC2=C(c3ccccc3)C2(C(=O)OC)c2ccccc2)ccccc1 | 8 | 8 | [0.1185432 0.46718752 0.27803311 0.55625002] | [0.11525736 0.58281253 0.88363977 0.78125008] | 1H NMR | 400 MHz | not_known | 7.44 (dd, 2H, J = 6.8 Hz, 1.6 Hz), 7.16-7.38 (m, 13H), 3.68 (s, 3H), 3.06 (m, 4H) | null | [('dd', ['6.8Hz', '1.6Hz'], '2H', 7.44, 7.44), ('m', [], '13H', 7.38, 7.16), ('s', [], '3H', 3.68, 3.68), ('m', [], '4H', 3.06, 3.06)] | 22 | 12 | 22 |
10.1021_ol201503j | c1(CCC2=C(c3ccccc3)C2(C(=O)OC)c2ccccc2)ccccc1 | 8 | 8 | [0.1185432 0.46718752 0.27803311 0.55625002] | [0.11525736 0.58281253 0.88363977 0.78125008] | 13C NMR | 100 MHz | not_known | 175.4 (C), 141.4 (C), 140.9 (C), 129.7 (CH), 129.2 (CH), 129.1 (CH), 128.8 (CH), 128.6 (CH), 128.5 (CH), 128.3 (CH), 126.7 (C), 126.4 (CH), 126.5 (CH), 114.8 (C), 108.7 (C), 52.2 (CH3), 35.7 (C), 33.8 (CH2), 26.8 (CH2) | null | [(175.4, None, None), (141.4, None, None), (140.9, None, None), (129.7, None, None), (129.2, None, None), (129.1, None, None), (128.8, None, None), (128.6, None, None), (128.5, None, None), (128.3, None, None), (126.7, None, None), (126.4, None, None), (126.5, None, None), (114.8, None, None), (108.7, None, None), (52.... | 25 | 19 | 19 |
10.1021_ol201503j | c1(CCC2=C(c3ccc(C(C)(C)C)cc3)C2(C(=O)OC)c2ccccc2)ccccc1 | 9 | 9 | [0.11778494 0.09335938 0.31847429 0.20078125] | [0.11525736 0.22539064 0.88363977 0.42382816] | 1H NMR | 400 MHz | not_known | 7.39 (s, 4H), 7.33 (d, 2H, J = 6.8 Hz), 7.16-7.27 (m, 8H), 3.66 (s, 3H), 3.04 (s, 4H), 1.30 (s, 9H) | null | [('s', [], '4H', 7.39, 7.39), ('d', ['6.8Hz'], '2H', 7.33, 7.33), ('m', [], '8H', 7.27, 7.16), ('s', [], '3H', 3.66, 3.66), ('s', [], '4H', 3.04, 3.04), ('s', [], '9H', 1.3, 1.3)] | 30 | 12 | 30 |
10.1021_ol201503j | c1(CCC2=C(c3ccc(C(C)(C)C)cc3)C2(C(=O)OC)c2ccccc2)ccccc1 | 9 | 9 | [0.11778494 0.09335938 0.31847429 0.20078125] | [0.11525736 0.22539064 0.88363977 0.42382816] | 13C NMR | 100 MHz | not_known | 175.6 (C), 152.5 (C), 141.6 (C), 141.0 (C), 129.5 (CH), 128.8 (CH), 128.6 (CH), 128.5 (CH), 128.3 (CH), 126.6 (CH), 126.5 (CH), 126.1 (CH), 123.8 (C), 113.7 (C), 108.6 (C), 52.2 (CH3), 35.7 (C), 35.1 (C), 33.9 (CH2), 31.5 (CH3), 26.9 (CH2) | null | [(175.6, None, None), (152.5, None, None), (141.6, None, None), (141.0, None, None), (129.5, None, None), (128.8, None, None), (128.6, None, None), (128.5, None, None), (128.3, None, None), (126.6, None, None), (126.5, None, None), (126.1, None, None), (123.8, None, None), (113.7, None, None), (108.6, None, None), (52.... | 29 | 21 | 21 |
10.1021_ol201503j | C(=O)(OC)C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 | 10 | 10 | [0.1185432 0.09326173 0.26564799 0.18251955] | [0.11525736 0.20820313 0.88363977 0.38046877] | 1H NMR | 400 MHz | not_known | 7.81 (d, 4H, J = 6.8Hz), 7.22-7.57 (m, 11H), 3.76 (s, 3H) | null | [('d', ['6.8Hz'], '4H', 7.81, 7.81), ('m', [], '11H', 7.57, 7.22), ('s', [], '3H', 3.76, 3.76)] | 18 | 7 | 18 |
10.1021_ol201503j | C(=O)(OC)C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 | 10 | 10 | [0.1185432 0.09326173 0.26564799 0.18251955] | [0.11525736 0.20820313 0.88363977 0.38046877] | 13C NMR | 100 MHz | not_known | 174.7 (C), 140.4 (C), 130.2 (CH), 129.8 (CH), 129.3 (CH), 128.5 (CH), 128.4 (CH), 128.3 (CH), 126.9 (C), 126.8 (CH), 111.6 (C), 52.4 (CH3), 35.7 (C) | null | [(174.7, None, None), (140.4, None, None), (130.2, None, None), (129.8, None, None), (129.3, None, None), (128.5, None, None), (128.4, None, None), (128.3, None, None), (126.9, None, None), (126.8, None, None), (111.6, None, None), (52.4, None, None), (35.7, None, None)] | 23 | 12 | 13 |
10.1021_ol201503j | C(F)(F)(F)c1cccc(C2=C(c3ccc(CC)cc3)C2(C(=O)OC)c2ccccc2)c1 | 10 | 10 | [0.1185432 0.40351563 0.3485524 0.49335942] | [0.11424633 0.51875005 0.8826287 0.74296878] | 1H NMR | 400 MHz | not_known | 7.96 (br s, 1 H), 7.85 (d, 1H, J = 7.6 Hz), 7.67 (m, 2H), 7.17-7.61 (m, 9H), 3.72 (s, 3H), 2.69 (q, 2H, J = 7.6Hz), 1.25 (t, 3H, J = 7.6 Hz) | null | [('brs', [], '1H', 7.96, 7.96), ('d', ['7.6Hz'], '1H', 7.85, 7.85), ('m', [], '2H', 7.67, 7.67), ('m', [], '9H', 7.61, 7.17), ('s', [], '3H', 3.72, 3.72), ('q', ['7.6Hz'], '2H', 2.69, 2.69), ('t', ['7.6Hz'], '3H', 1.25, 1.25)] | 21 | 12 | 21 |
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