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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_d3gc01166f | C(C#Cc1ccccc1)#Cc1ccccc1 | 2 | 2 | [0.15036899 0.13691407 0.37226336 0.16894533] | [0.14912627 0.20976564 0.84836274 0.27109377] | 13C NMR | 101 MHz | CDCl3 | 132.5, 129.2, 128.4, 121.8, 81.6, 74.0 | null | [(132.5, None, None), (129.2, None, None), (128.4, None, None), (121.8, None, None), (81.6, None, None), (74.0, None, None)] | 16 | 6 | 6 |
10.1039_d3gc01166f | Cc1ccc(C#CC#Cc2ccc(C)cc2)cc1 | 2 | 2 | [0.1502309 0.2810547 0.41976283 0.31269532] | [0.14912627 0.35546879 0.84946742 0.41757815] | 1H NMR | 400 MHz | CDCl3 | 7.43 (d, J = 8.4 Hz, 4 H), 7.16 (d, J = 8.0 Hz, 4 H), 2.37 (s, 6 H) | null | [('d', ['8.4Hz'], '4H', 7.43, 7.43), ('d', ['8.0Hz'], '4H', 7.16, 7.16), ('s', [], '6H', 2.37, 2.37)] | 14 | 3 | 14 |
10.1039_d3gc01166f | Cc1ccc(C#CC#Cc2ccc(C)cc2)cc1 | 2 | 2 | [0.1502309 0.2810547 0.41976283 0.31269532] | [0.14912627 0.35546879 0.84946742 0.41757815] | 13C NMR | 101 MHz | CDCl3 | 139.5, 132.4, 129.2, 118.8, 81.6, 73.5, 21.6 | null | [(139.5, None, None), (132.4, None, None), (129.2, None, None), (118.8, None, None), (81.6, None, None), (73.5, None, None), (21.6, None, None)] | 18 | 7 | 7 |
10.1039_d3gc01166f | Cc1cccc(C#CC#Cc2cccc(C)c2)c1 | 2 | 2 | [0.15133554 0.42734377 0.37281567 0.48828129] | [0.14912627 0.51914065 0.84836274 0.5808594 ] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.31 (m, 4 H), 7.22-7.15 (m, 4 H), 2.32 (s, 6 H) | null | [('m', [], '4H', 7.33, 7.31), ('m', [], '4H', 7.22, 7.15), ('s', [], '6H', 2.32, 2.32)] | 14 | 5 | 14 |
10.1039_d3gc01166f | Cc1cccc(C#CC#Cc2cccc(C)c2)c1 | 2 | 2 | [0.15133554 0.42734377 0.37281567 0.48828129] | [0.14912627 0.51914065 0.84836274 0.5808594 ] | 13C NMR | 101 MHz | CDCl3 | 138.2, 133.0, 130.2, 129.7, 128.4, 121.7, 81.7, 73.8, 21.2 | null | [(138.2, None, None), (133.0, None, None), (130.2, None, None), (129.7, None, None), (128.4, None, None), (121.7, None, None), (81.7, None, None), (73.8, None, None), (21.2, None, None)] | 18 | 9 | 9 |
10.1039_d3gc01166f | Cc1ccccc1C#CC#Cc1ccccc1C | 2 | 2 | [0.15133554 0.59179691 0.37171102 0.65195318] | [0.14967859 0.68281254 0.85001971 0.76875004] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 7.6 Hz, 2 H), 7.27-7.20 (m, 4 H), 7.15 (t, J = 7.4 Hz, 2 H), 2.49 (s, 6 H) | null | [('d', ['7.6Hz'], '2H', 7.5, 7.5), ('m', [], '4H', 7.27, 7.2), ('t', ['7.4Hz'], '2H', 7.15, 7.15), ('s', [], '6H', 2.49, 2.49)] | 14 | 5 | 14 |
10.1039_d3gc01166f | Cc1ccccc1C#CC#Cc1ccccc1C | 2 | 2 | [0.15133554 0.59179691 0.37171102 0.65195318] | [0.14967859 0.68281254 0.85001971 0.76875004] | 13C NMR | 101 MHz | CDCl3 | 141.7, 132.9, 129.6, 129.1, 125.7, 121.8, 81.2, 77.6, 20.8 | null | [(141.7, None, None), (132.9, None, None), (129.6, None, None), (129.1, None, None), (125.7, None, None), (121.8, None, None), (81.2, None, None), (77.6, None, None), (20.8, None, None)] | 18 | 9 | 9 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2ccc(OC)cc2)cc1)C | 2 | 2 | [0.15244018 0.77812503 0.47554709 0.80937503] | [0.14802163 0.85156257 0.84836274 0.89218756] | 1H NMR | 400 MHz | CDCl3 | 7.46 (d, J = 8.8 Hz, 4 H), 6.85 (d, J = 8.8 Hz, 4 H), 3.82 (s, 6 H) | null | [('d', ['8.8Hz'], '4H', 7.46, 7.46), ('d', ['8.8Hz'], '4H', 6.85, 6.85), ('s', [], '6H', 3.82, 3.82)] | 14 | 3 | 14 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2ccc(OC)cc2)cc1)C | 2 | 2 | [0.15244018 0.77812503 0.47554709 0.80937503] | [0.14802163 0.85156257 0.84836274 0.89218756] | 13C NMR | 101 MHz | CDCl3 | 160.3, 134.1, 114.2, 114.0, 81.3, 73.0, 55.3 | null | [(160.3, None, None), (134.1, None, None), (114.2, None, None), (114.0, None, None), (81.3, None, None), (73.0, None, None), (55.3, None, None)] | 18 | 7 | 7 |
10.1039_d3gc01166f | COc1cccc(C#CC#Cc2cccc(OC)c2)c1 | 3 | 3 | [0.1529925 0.11757813 0.42804762 0.18710938] | [0.14912627 0.20996096 0.85057205 0.29550783] | 1H NMR | 400 MHz | CDCl3 | 7.24 (d, J = 8.0 Hz, 2 H), 7.12 (d, J = 8.0 Hz, 2 H), 7.04 (s, 2 H), 6.92 (d, J = 8.0 Hz, 2 H), 3.79 (s, 6 H) | null | [('d', ['8.0Hz'], '2H', 7.24, 7.24), ('d', ['8.0Hz'], '2H', 7.12, 7.12), ('s', [], '2H', 7.04, 7.04), ('d', ['8.0Hz'], '2H', 6.92, 6.92), ('s', [], '6H', 3.79, 3.79)] | 14 | 5 | 14 |
10.1039_d3gc01166f | COc1cccc(C#CC#Cc2cccc(OC)c2)c1 | 3 | 3 | [0.1529925 0.11757813 0.42804762 0.18710938] | [0.14912627 0.20996096 0.85057205 0.29550783] | 13C NMR | 101 MHz | CDCl3 | 159.4, 129.6, 125.1, 122.7, 117.2, 116.1, 81.6, 73.7, 55.3 | null | [(159.4, None, None), (129.6, None, None), (125.1, None, None), (122.7, None, None), (117.2, None, None), (116.1, None, None), (81.6, None, None), (73.7, None, None), (55.3, None, None)] | 18 | 9 | 9 |
10.1039_d3gc01166f | C(=O)(OC)C1C=CC(C#CC#CC2C=CC(C(=O)OC)=CC=2)=CC=1 | 3 | 3 | [0.15147363 0.3042969 0.51697105 0.33632814] | [0.14912627 0.37949221 0.84836274 0.46406251] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 8.4 Hz, 4 H), 7.59 (d, J = 8.4 Hz, 4 H), 3.93 (s, 6 H) | null | [('d', ['8.4Hz'], '4H', 8.02, 8.02), ('d', ['8.4Hz'], '4H', 7.59, 7.59), ('s', [], '6H', 3.93, 3.93)] | 14 | 3 | 14 |
10.1039_d3gc01166f | C(=O)(OC)C1C=CC(C#CC#CC2C=CC(C(=O)OC)=CC=2)=CC=1 | 3 | 3 | [0.15147363 0.3042969 0.51697105 0.33632814] | [0.14912627 0.37949221 0.84836274 0.46406251] | 13C NMR | 101 MHz | CDCl3 | 166.3, 132.5, 130.6, 129.6, 126.1, 81.9, 76.3, 52.4 | null | [(166.3, None, None), (132.5, None, None), (130.6, None, None), (129.6, None, None), (126.1, None, None), (81.9, None, None), (76.3, None, None), (52.4, None, None)] | 20 | 8 | 8 |
10.1039_d3gc01166f | C(c1ccc(C#CC#Cc2ccc(C(F)(F)F)cc2)cc1)(F)(F)F | 3 | 3 | [0.15313058 0.47343753 0.46339607 0.50468753] | [0.14912627 0.54804692 0.84946742 0.63320314] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.60 (m, 8 H) | null | [('m', [], '8H', 7.66, 7.6)] | 8 | 2 | 8 |
10.1039_d3gc01166f | C(c1ccc(C#CC#Cc2ccc(C(F)(F)F)cc2)cc1)(F)(F)F | 3 | 3 | [0.15313058 0.47343753 0.46339607 0.50468753] | [0.14912627 0.54804692 0.84946742 0.63320314] | 13C NMR | 101 MHz | CDCl3 | 132.8, 131.1 (q, J = 32.3 Hz), 125.5 (q, J = 4.0 Hz), 125.3, 123.7 (q, J = 272.7 Hz), 81.0, 75.6 | null | [(132.8, None, None), (131.1, 'q', 32.3), (125.5, 'q', 4.0), (125.3, None, None), (123.7, 'q', 272.7), (81.0, None, None), (75.6, None, None)] | 18 | 7 | 7 |
10.1039_d3gc01166f | CCCCc1ccc(C#CC#Cc2ccc(CCCC)cc2)cc1 | 3 | 3 | [0.15078323 0.64179692 0.45511128 0.6738282 ] | [0.14857395 0.71718751 0.84836274 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 8.0 Hz, 4 H), 7.15 (d, J = 8.0 Hz, 4 H), 2.62 (t, J = 7.6 Hz, 4 H), 1.63-1.56 (m, 4 H), 1.40-1.31(m, 4 H), 0.93 (t, J = 7.4 Hz, 6 H) | null | [('d', ['8.0Hz'], '4H', 7.44, 7.44), ('d', ['8.0Hz'], '4H', 7.15, 7.15), ('t', ['7.6Hz'], '4H', 2.62, 2.62), ('m', [], '4H', 1.63, 1.56), ('m', [], '4H', 1.4, 1.31), ('t', ['7.4Hz'], '6H', 0.93, 0.93)] | 26 | 6 | 26 |
10.1039_d3gc01166f | CCCCc1ccc(C#CC#Cc2ccc(CCCC)cc2)cc1 | 3 | 3 | [0.15078323 0.64179692 0.45511128 0.6738282 ] | [0.14857395 0.71718751 0.84836274 0.82500003] | 13C NMR | 101 MHz | CDCl3 | 144.5, 132.4, 128.6, 119.0, 81.6, 73.5, 35.7, 33.3, 22.3, 13.9 | null | [(144.5, None, None), (132.4, None, None), (128.6, None, None), (119.0, None, None), (81.6, None, None), (73.5, None, None), (35.7, None, None), (33.3, None, None), (22.3, None, None), (13.9, None, None)] | 24 | 10 | 10 |
10.1039_d3gc01166f | Fc1cccc(C#CC#Cc2cccc(F)c2)c1 | 4 | 4 | [0.1516117 0.19111329 0.3780627 0.26054689] | [0.14857395 0.28164064 0.84891508 0.39101564] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.29 (m, 4 H), 7.21 (d, J = 7.2 Hz, 2 H), 7.11-7.06 (m, 2 H) | null | [('m', [], '4H', 7.31, 7.29), ('d', ['7.2Hz'], '2H', 7.21, 7.21), ('m', [], '2H', 7.11, 7.06)] | 8 | 4 | 8 |
10.1039_d3gc01166f | Fc1cccc(C#CC#Cc2cccc(F)c2)c1 | 4 | 4 | [0.1516117 0.19111329 0.3780627 0.26054689] | [0.14857395 0.28164064 0.84891508 0.39101564] | 13C NMR | 101 MHz | CDCl3 | 162.3 (d, J = 242.4 Hz), 130.1 (d, J = 9.1 Hz), 128.5 (d, J = 4.0 Hz), 123.4 (d, J = 10.1 Hz), 119.2 (d, J = 23.2 Hz), 116.9 (d, J = 21.2 Hz), 80.7 (d, J = 3.0 Hz), 74.5 | null | [(162.3, 'd', 242.4), (130.1, 'd', 9.1), (128.5, 'd', 4.0), (123.4, 'd', 10.1), (119.2, 'd', 23.2), (116.9, 'd', 21.2), (80.7, 'd', 3.0), (74.5, None, None)] | 16 | 8 | 8 |
10.1039_d3gc01166f | Clc1cccc(C#CC#Cc2cccc(Cl)c2)c1 | 4 | 4 | [0.1516117 0.40156251 0.392423 0.47187504] | [0.1502309 0.49218754 0.84836274 0.57812504] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.49 (m, 2 H), 7.41-7.39 (m, 2 H), 7.35 (ddd, J = 8.0, 2.4, 1.2 Hz, 2 H), 7.29-7.25 (m, 2 H) | null | [('m', [], '2H', 7.5, 7.49), ('m', [], '2H', 7.41, 7.39), ('ddd', ['8.0Hz', '2.4Hz', '1.2Hz'], '2H', 7.35, 7.35), ('m', [], '2H', 7.29, 7.25)] | 8 | 4 | 8 |
10.1039_d3gc01166f | Clc1cccc(C#CC#Cc2cccc(Cl)c2)c1 | 4 | 4 | [0.1516117 0.40156251 0.392423 0.47187504] | [0.1502309 0.49218754 0.84836274 0.57812504] | 13C NMR | 101 MHz | CDCl3 | 134.4, 132.3, 130.7, 129.7, 123.3, 80.6, 74.7 | null | [(134.4, None, None), (132.3, None, None), (130.7, None, None), (129.7, None, None), (123.3, None, None), (80.6, None, None), (74.7, None, None)] | 16 | 8 | 7 |
10.1039_d3gc01166f | Brc1cccc(C#CC#Cc2cccc(Br)c2)c1 | 4 | 4 | [0.15119747 0.58984379 0.39546077 0.66015625] | [0.14802163 0.67968757 0.84836274 0.76562507] | 1H NMR | 400 MHz | CDCl3 | 7.67-7.66 (m, 2 H), 7.51 (ddd, J = 8.0, 2.0, 1.2 Hz, 2 H), 7.46-7.44 (m, 2 H), 7.23-7.20 (m, 2 H) | null | [('m', [], '2H', 7.67, 7.66), ('ddd', ['8.0Hz', '2.0Hz', '1.2Hz'], '2H', 7.51, 7.51), ('m', [], '2H', 7.46, 7.44), ('m', [], '2H', 7.23, 7.2)] | 8 | 4 | 8 |
10.1039_d3gc01166f | Brc1cccc(C#CC#Cc2cccc(Br)c2)c1 | 4 | 4 | [0.15119747 0.58984379 0.39546077 0.66015625] | [0.14802163 0.67968757 0.84836274 0.76562507] | 13C NMR | 101 MHz | CDCl3 | 135.2, 132.6, 131.1, 129.9, 123.6, 122.3, 80.5, 74.8 | null | [(135.2, None, None), (132.6, None, None), (131.1, None, None), (129.9, None, None), (123.6, None, None), (122.3, None, None), (80.5, None, None), (74.8, None, None)] | 16 | 8 | 8 |
10.1039_d3gc01166f | C(C#Cc1ccsc1)#Cc1ccsc1 | 4 | 4 | [0.15188787 0.77656254 0.36342623 0.80781254] | [0.14802163 0.84921881 0.84836274 0.91171881] | 1H NMR | 400 MHz | CDCl3 | 7.59 (dd, J = 3.2, 1.2 Hz, 2 H), 7.28 (dd, J = 5.2, 3.0 Hz, 2 H), 7.17 (dd, J = 4.8, 1.2 Hz, 2 H) | null | [('dd', ['3.2Hz', '1.2Hz'], '2H', 7.59, 7.59), ('dd', ['5.2Hz', '3.0Hz'], '2H', 7.28, 7.28), ('dd', ['4.8Hz', '1.2Hz'], '2H', 7.17, 7.17)] | 6 | 3 | 6 |
10.1039_d3gc01166f | C(C#CC1CC1)#CC1CC1 | 5 | 5 | [0.14995474 0.11347657 0.31592676 0.13222657] | [0.14967859 0.1723633 0.84946742 0.23554688] | 1H NMR | 400 MHz | CDCl3 | 1.31-1.25 (m, 2 H), 0.79-0.71 (m, 8 H) | null | [('m', [], '2H', 1.31, 1.25), ('m', [], '8H', 0.79, 0.71)] | 10 | 2 | 10 |
10.1039_d3gc01166f | C(C#CC1CC1)#CC1CC1 | 5 | 5 | [0.14995474 0.11347657 0.31592676 0.13222657] | [0.14967859 0.1723633 0.84946742 0.23554688] | 13C NMR | 101 MHz | CDCl3 | 80.1, 60.8, 8.7, 0.1 | null | [(80.1, None, None), (60.8, None, None), (8.7, None, None), (0.1, None, None)] | 10 | 4 | 4 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2ccccc2)cc1)C | 5 | 5 | [0.1529925 0.24648439 0.42473371 0.27851563] | [0.14857395 0.31796877 0.84836274 0.42734377] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 7.6 Hz, 2 H), 7.47 (d, J = 8.8 Hz, 2 H), 7.37-7.31 (m, 3 H), 6.86 (d, J = 8.4 Hz, 2 H), 3.83 (s, 3 H) | null | [('d', ['7.6Hz'], '2H', 7.52, 7.52), ('d', ['8.8Hz'], '2H', 7.47, 7.47), ('m', [], '3H', 7.37, 7.31), ('d', ['8.4Hz'], '2H', 6.86, 6.86), ('s', [], '3H', 3.83, 3.83)] | 12 | 6 | 12 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2ccccc2)cc1)C | 5 | 5 | [0.1529925 0.24648439 0.42473371 0.27851563] | [0.14857395 0.31796877 0.84836274 0.42734377] | 13C NMR | 101 MHz | CDCl3 | 160.4, 134.2, 132.5, 129.0, 128.4, 122.0, 114.2, 113.7, 81.8, 81.0, 74.2, 72.8, 55.4 | null | [(160.4, None, None), (134.2, None, None), (132.5, None, None), (129.0, None, None), (128.4, None, None), (122.0, None, None), (114.2, None, None), (113.7, None, None), (81.8, None, None), (81.0, None, None), (74.2, None, None), (72.8, None, None), (55.4, None, None)] | 17 | 13 | 13 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2ccc(C)cc2)cc1)C | 5 | 5 | [0.1529925 0.43867188 0.45234968 0.47070316] | [0.14802163 0.51093754 0.84836274 0.62031254] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 8.8 Hz, 2 H), 7.41 (d, J = 8.4 Hz, 2 H), 7.14 (d, J = 8.4 Hz, 2 H), 6.86 (d, J = 8.8 Hz, 2 H), 3.82 (s, 3 H), 2.37 (s, 3 H) | null | [('d', ['8.8Hz'], '2H', 7.47, 7.47), ('d', ['8.4Hz'], '2H', 7.41, 7.41), ('d', ['8.4Hz'], '2H', 7.14, 7.14), ('d', ['8.8Hz'], '2H', 6.86, 6.86), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 2.37, 2.37)] | 14 | 6 | 14 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2ccc(C)cc2)cc1)C | 5 | 5 | [0.1529925 0.43867188 0.45234968 0.47070316] | [0.14802163 0.51093754 0.84836274 0.62031254] | 13C NMR | 101 MHz | CDCl3 | 160.3, 139.4, 134.1, 132.4, 129.2, 118.9, 114.2, 113.9, 81.5, 81.3, 73.6, 72.9, 55.4, 21.6 | null | [(160.3, None, None), (139.4, None, None), (134.1, None, None), (132.4, None, None), (129.2, None, None), (118.9, None, None), (114.2, None, None), (113.9, None, None), (81.5, None, None), (81.3, None, None), (73.6, None, None), (72.9, None, None), (55.4, None, None), (21.6, None, None)] | 18 | 14 | 14 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2cccc(C)c2)cc1)C | 5 | 5 | [0.15326867 0.63242193 0.42556219 0.67929693] | [0.1474693 0.70390628 0.84946742 0.81328128] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 8.8 Hz, 2 H), 7.34-7.31 (m, 2 H), 7.24-7.16 (m, 2 H), 6.86 (d, J = 8.8 Hz, 2 H), 3.82 (s, 3 H), 2.33 (s, 3 H) | null | [('d', ['8.8Hz'], '2H', 7.47, 7.47), ('m', [], '2H', 7.34, 7.31), ('m', [], '2H', 7.24, 7.16), ('d', ['8.8Hz'], '2H', 6.86, 6.86), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 2.33, 2.33)] | 14 | 8 | 14 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2cccc(C)c2)cc1)C | 5 | 5 | [0.15326867 0.63242193 0.42556219 0.67929693] | [0.1474693 0.70390628 0.84946742 0.81328128] | 13C NMR | 101 MHz | CDCl3 | 160.4, 138.2, 134.1, 133.0, 130.0, 129.6, 128.3, 121.8, 114.2, 113.8, 81.6, 81.3, 73.8, 72.8, 55.4, 21.2 | null | [(160.4, None, None), (138.2, None, None), (134.1, None, None), (133.0, None, None), (130.0, None, None), (129.6, None, None), (128.3, None, None), (121.8, None, None), (114.2, None, None), (113.8, None, None), (81.6, None, None), (81.3, None, None), (73.8, None, None), (72.8, None, None), (55.4, None, None), (21.2, No... | 18 | 16 | 16 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2ccccc2C)cc1)C | 5 | 5 | [0.1529925 0.82500003 0.42528602 0.87187503] | [0.20767213 0.89687501 0.73789885 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 7.48 (d, J = 8.0 Hz, 3 H), 7.27-7.13 (m, 3 H), 6.86 (d, J = 8.0 Hz, 2 H), 3.83 (s, 3 H), 2.49 (s, 3 H) | null | [('d', ['8.0Hz'], '3H', 7.48, 7.48), ('m', [], '3H', 7.27, 7.13), ('d', ['8.0Hz'], '2H', 6.86, 6.86), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 2.49, 2.49)] | 14 | 8 | 14 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2ccccc2C)cc1)C | 5 | 5 | [0.1529925 0.82500003 0.42528602 0.87187503] | [0.20767213 0.89687501 0.73789885 0.91250001] | 13C NMR | 101 MHz | CDCl3 | 160.3, 141.6, 134.1, 132.9, 129.6, 129.0, 125.7, 121.8, 114.2, 113.8, 82.3, 80.1, 77.7, 72.8, 55.4, 20.8 | null | [(160.3, None, None), (141.6, None, None), (134.1, None, None), (132.9, None, None), (129.6, None, None), (129.0, None, None), (125.7, None, None), (121.8, None, None), (114.2, None, None), (113.8, None, None), (82.3, None, None), (80.1, None, None), (77.7, None, None), (72.8, None, None), (55.4, None, None), (20.8, No... | 18 | 16 | 16 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2ccc(C(C)C)cc2)cc1)C | 6 | 6 | [0.15257827 0.18847658 0.45952985 0.21894532] | [0.14857395 0.26289063 0.84891508 0.37226563] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.42 (m, 4 H), 7.14 (d, J = 7.6 Hz, 2 H), 6.86 (d, J = 8.4 Hz, 2 H), 3.83 (s, 3 H), 2.59 (t, J = 7.6 Hz, 2 H), 1.66-1.61 (m, 2 H), 0.94 (t, J = 7.6 Hz, 3 H) | null | [('m', [], '4H', 7.48, 7.42), ('d', ['7.6Hz'], '2H', 7.14, 7.14), ('d', ['8.4Hz'], '2H', 6.86, 6.86), ('s', [], '3H', 3.83, 3.83), ('t', ['7.6Hz'], '2H', 2.59, 2.59), ('m', [], '2H', 1.66, 1.61), ('t', ['7.6Hz'], '3H', 0.94, 0.94)] | 18 | 7 | 18 |
10.1039_d3gc01166f | O(c1ccc(C#CC#Cc2ccc(C(C)C)cc2)cc1)C | 6 | 6 | [0.15257827 0.18847658 0.45952985 0.21894532] | [0.14857395 0.26289063 0.84891508 0.37226563] | 13C NMR | 101 MHz | CDCl3 | 160.3, 144.2, 134.1, 132.4, 128.6, 119.1, 114.2, 113.9, 81.5, 81.4, 73.5, 72.9, 55.4, 38.1, 24.3, 13.8 | null | [(160.3, None, None), (144.2, None, None), (134.1, None, None), (132.4, None, None), (128.6, None, None), (119.1, None, None), (114.2, None, None), (113.9, None, None), (81.5, None, None), (81.4, None, None), (73.5, None, None), (72.9, None, None), (55.4, None, None), (38.1, None, None), (24.3, None, None), (13.8, None... | 20 | 15 | 16 |
10.1039_d3gc01166f | COc1ccc(C#CC#Cc2cccc(F)c2)cc1 | 6 | 6 | [0.1529925 0.38085941 0.42749531 0.43164066] | [0.14802163 0.45468752 0.84946742 0.58828126] | 1H NMR | 400 MHz | CDCl3 | 7.48 (d, J = 8.8 Hz, 2 H), 7.31-7.30 (m, 2 H), 7.20 (d, J = 8.8 Hz, 1 H), 7.09-7.04 (m, 1 H), 6.87 (d, J = 8.4 Hz, 2 H), 3.83 (s, 3 H) | null | [('d', ['8.8Hz'], '2H', 7.48, 7.48), ('m', [], '2H', 7.31, 7.3), ('d', ['8.8Hz'], '1H', 7.2, 7.2), ('m', [], '1H', 7.09, 7.04), ('d', ['8.4Hz'], '2H', 6.87, 6.87), ('s', [], '3H', 3.83, 3.83)] | 11 | 7 | 11 |
10.1039_d3gc01166f | COc1ccc(C#CC#Cc2cccc(F)c2)cc1 | 6 | 6 | [0.1529925 0.38085941 0.42749531 0.43164066] | [0.14802163 0.45468752 0.84946742 0.58828126] | 13C NMR | 101 MHz | CDCl3 | 162.3 (d, J = 245.8 Hz), 160.5, 134.2, 130.1 (d, J = 8.1 Hz), 128.4 (d, J = 3.0 Hz), 123.9 (d, J = 9.1 Hz), 119.2, 119.0, 116.4, 114.2, 113.4, 82.5, 79.6, 75.1, 72.4, 55.4 | null | [(162.3, 'd', 245.8), (160.5, None, None), (134.2, None, None), (130.1, 'd', 8.1), (128.4, 'd', 3.0), (123.9, 'd', 9.1), (119.2, None, None), (119.0, None, None), (116.4, None, None), (114.2, None, None), (113.4, None, None), (82.5, None, None), (79.6, None, None), (75.1, None, None), (72.4, None, None), (55.4, None, N... | 17 | 15 | 16 |
10.1039_d3gc01166f | COc1ccc(C#CC#Cc2ccc(C(F)(F)F)cc2)cc1 | 6 | 6 | [0.1529925 0.59765629 0.47112853 0.62890625] | [0.14857395 0.67187507 0.84836274 0.78125007] | 1H NMR | 400 MHz | CDCl3 | 7.63-7.57 (m, 4 H), 7.49 (d, J = 8.8 Hz, 2 H), 6.87 (d, J = 8.8 Hz, 2 H), 3.83 (s, 3 H) | null | [('m', [], '4H', 7.63, 7.57), ('d', ['8.8Hz'], '2H', 7.49, 7.49), ('d', ['8.8Hz'], '2H', 6.87, 6.87), ('s', [], '3H', 3.83, 3.83)] | 11 | 5 | 11 |
10.1039_d3gc01166f | COc1ccc(C#CC#Cc2ccc(C(F)(F)F)cc2)cc1 | 6 | 6 | [0.1529925 0.59765629 0.47112853 0.62890625] | [0.14857395 0.67187507 0.84836274 0.78125007] | 13C NMR | 101 MHz | CDCl3 | 160.7, 134.3, 132.6, 130.6 (q, J = 33.3 Hz), 126.0, 125.4 (q, J = 4.0 Hz), 123.8 (q, J = 272.7 Hz), 114.3, 113.3, 83.2, 79.3, 76.6, 72.3, 55.4 | null | [(160.7, None, None), (134.3, None, None), (132.6, None, None), (130.6, 'q', 33.3), (126.0, None, None), (125.4, 'q', 4.0), (123.8, 'q', 272.7), (114.3, None, None), (113.3, None, None), (83.2, None, None), (79.3, None, None), (76.6, None, None), (72.3, None, None), (55.4, None, None)] | 18 | 14 | 14 |
10.1039_d3gc01166f | COc1ccc(C#CC#Cc2ccsc2)cc1 | 6 | 6 | [0.15147363 0.79296882 0.41976283 0.82421882] | [0.14912627 0.86484381 0.84946742 0.90390631] | 1H NMR | 400 MHz | CDCl3 | 7.57 (dd, J = 3.2, 1.2 Hz, 1 H), 7.46 (d, J = 9.2 Hz, 2 H), 7.27 (dd, J = 4.8, 2.8 Hz, 1 H), 7.17 (dd, J = 5.2, 1.2 Hz, 1 H), 6.85 (d, J = 9.2 Hz, 2 H), 3.82 (s, 3 H) | null | [('dd', ['3.2Hz', '1.2Hz'], '1H', 7.57, 7.57), ('d', ['9.2Hz'], '2H', 7.46, 7.46), ('dd', ['4.8Hz', '2.8Hz'], '1H', 7.27, 7.27), ('dd', ['5.2Hz', '1.2Hz'], '1H', 7.17, 7.17), ('d', ['9.2Hz'], '2H', 6.85, 6.85), ('s', [], '3H', 3.82, 3.82)] | 10 | 6 | 10 |
10.1039_d3gc01166f | COc1ccc(C#CC#Cc2ccsc2)cc1 | 6 | 6 | [0.15147363 0.79296882 0.41976283 0.82421882] | [0.14912627 0.86484381 0.84946742 0.90390631] | 13C NMR | 101 MHz | CDCl3 | 160.4, 134.1, 131.0, 130.2, 125.5, 121.1, 114.2, 113.7, 81.6, 76.2, 73.8, 72.7, 55.4 | null | [(160.4, None, None), (134.1, None, None), (131.0, None, None), (130.2, None, None), (125.5, None, None), (121.1, None, None), (114.2, None, None), (113.7, None, None), (81.6, None, None), (76.2, None, None), (73.8, None, None), (72.7, None, None), (55.4, None, None)] | 15 | 13 | 13 |
10.1039_d3gc01166f | COc1cccc(C#CC#Cc2ccc(C)cc2)c1 | 7 | 7 | [0.15340674 0.37890629 0.42749531 0.42890626] | [0.14857395 0.46875004 0.84725811 0.57812504] | 1H NMR | 400 MHz | CDCl3 | 7.42 (d, J = 8.0 Hz, 2 H), 7.23 (d, J = 8.0 Hz, 1 H), 7.15-7.11 (m, 3 H), 7.04 (s, 1 H), 6.92 (ddd, J = 8.0, 2.4, 1.2 Hz, 1 H), 3.80 (s, 3 H), 2.37 (s, 3 H) | null | [('d', ['8.0Hz'], '2H', 7.42, 7.42), ('d', ['8.0Hz'], '1H', 7.23, 7.23), ('m', [], '3H', 7.15, 7.11), ('s', [], '1H', 7.04, 7.04), ('ddd', ['8.0Hz', '2.4Hz', '1.2Hz'], '1H', 6.92, 6.92), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.37, 2.37)] | 14 | 8 | 14 |
10.1039_d3gc01166f | COc1cccc(C#CC#Cc2ccc(C)cc2)c1 | 7 | 7 | [0.15340674 0.37890629 0.42749531 0.42890626] | [0.14857395 0.46875004 0.84725811 0.57812504] | 13C NMR | 101 MHz | CDCl3 | 159.3, 139.7, 132.5, 129.5, 129.3, 125.1, 122.9, 118.7, 117.1, 116.0, 81.9, 81.2, 73.9, 73.3, 55.3, 21.6 | null | [(159.3, None, None), (139.7, None, None), (132.5, None, None), (129.5, None, None), (129.3, None, None), (125.1, None, None), (122.9, None, None), (118.7, None, None), (117.1, None, None), (116.0, None, None), (81.9, None, None), (81.2, None, None), (73.9, None, None), (73.3, None, None), (55.3, None, None), (21.6, No... | 18 | 16 | 16 |
10.1002_asia.202300477 | N(c1ccccc1SCc1ccccn1)C(OC(C)(C)C)=O | 2 | 2 | [0.12299437 0.08789063 0.2404609 0.17695313] | [0.11995405 0.24667971 0.88058436 0.65468751] | 1H NMR | 400 MHz | CDCl3 | 8.58 (d, J = 4.1 Hz, 1H), 8.13-8.05 (m, 2H), 7.49 (td, J = 7.7, 1.7 Hz, 1H), 7.40 (dd, J = 7.7, 1.5 Hz, 1H), 7.31-7.24 (m, 1H), 7.13 (dd, J = 7.3, 5.0 Hz, 1H), 6.94-6.81 (m, 2H), 3.99 (s, 2H), 1.50 (s, 9H) | null | [('d', ['4.1Hz'], '1H', 8.58, 8.58), ('m', [], '2H', 8.13, 8.05), ('td', ['7.7Hz', '1.7Hz'], '1H', 7.49, 7.49), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.4, 7.4), ('m', [], '1H', 7.31, 7.24), ('dd', ['7.3Hz', '5.0Hz'], '1H', 7.13, 7.13), ('m', [], '2H', 6.94, 6.81), ('s', [], '2H', 3.99, 3.99), ('s', [], '9H', 1.5, 1.5)] | 20 | 11 | 20 |
10.1002_asia.202300477 | N(c1ccccc1SCc1ccccn1)C(OC(C)(C)C)=O | 2 | 2 | [0.12299437 0.08789063 0.2404609 0.17695313] | [0.11995405 0.24667971 0.88058436 0.65468751] | 13C NMR | 101 MHz | CDCl3 | 157.23, 152.60, 149.79, 141.03, 136.49, 130.31, 123.06, 122.61, 122.23, 120.86, 118.51, 80.34, 43.26, 28.41 | null | [(157.23, None, None), (152.6, None, None), (149.79, None, None), (141.03, None, None), (136.49, None, None), (130.31, None, None), (123.06, None, None), (122.61, None, None), (122.23, None, None), (120.86, None, None), (118.51, None, None), (80.34, None, None), (43.26, None, None), (28.41, None, None)] | 17 | 15 | 14 |
10.1002_asia.202300477 | Nc1ccccc1SCc1ccccn1 | 2 | 2 | [0.12313256 0.70625004 0.2328601 0.78906257] | [0.12161241 0.86718757 0.87782044 0.88281257] | 1H NMR | 400 MHz | CDCl3 | 8.51 (d, J = 4.0 Hz, 1H), 7.48 (td, J = 7.7, 1.8 Hz, 1H), 7.19 (dd, J = 7.7, 1.5 Hz, 1H), 7.12-7.03 (m, 2H), 6.96 (d, J = 7.8 Hz, 1H), 6.66 (dd, J = 8.0, 1.2 Hz, 1H), 6.57 (td, J = 7.6, 1.3 Hz, 1H), 4.38 (s, 2H), 4.02 (s, 2H) | null | [('d', ['4.0Hz'], '1H', 8.51, 8.51), ('td', ['7.7Hz', '1.8Hz'], '1H', 7.48, 7.48), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.19, 7.19), ('m', [], '2H', 7.12, 7.03), ('d', ['7.8Hz'], '1H', 6.96, 6.96), ('dd', ['8.0Hz', '1.2Hz'], '1H', 6.66, 6.66), ('td', ['7.6Hz', '1.3Hz'], '1H', 6.57, 6.57), ('s', [], '2H', 4.38, 4.38), ('s',... | 12 | 10 | 12 |
10.1002_asia.202300477 | Nc1ccccc1SCc1ccccn1 | 2 | 2 | [0.12313256 0.70625004 0.2328601 0.78906257] | [0.12161241 0.86718757 0.87782044 0.88281257] | 13C NMR | 101 MHz | CDCl3 | 157.91, 149.55, 148.71, 136.48, 136.34, 130.19, 123.23, 121.95, 118.24, 116.77, 114.87, 41.16 | null | [(157.91, None, None), (149.55, None, None), (148.71, None, None), (136.48, None, None), (136.34, None, None), (130.19, None, None), (123.23, None, None), (121.95, None, None), (118.24, None, None), (116.77, None, None), (114.87, None, None), (41.16, None, None)] | 12 | 12 | 12 |
10.1002_asia.202300477 | O=C(CBr)Nc1ccccc1SCc1ccccn1 | 3 | 3 | [0.12327076 0.4167969 0.23520944 0.54257815] | [0.11940127 0.59531252 0.88334828 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 9.56 (s, 1H), 8.53 (d, J = 5.5 Hz, 1H), 8.27 (d, J = 8.2 Hz, 1H), 7.51 (td, J = 7.7, 1.8 Hz, 1H), 7.44 (dd, J = 7.7, 1.5 Hz, 1H), 7.36-7.27 (m, 1H), 7.17-7.10 (m, 1H), 7.02 (td, J = 7.6, 1.2 Hz, 1H), 6.89 (d, J = 7.8 Hz, 1H), 4.03 (s, 2H), 3.96 (s, 2H) | null | [('s', [], '1H', 9.56, 9.56), ('d', ['5.5Hz'], '1H', 8.53, 8.53), ('d', ['8.2Hz'], '1H', 8.27, 8.27), ('td', ['7.7Hz', '1.8Hz'], '1H', 7.51, 7.51), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.44, 7.44), ('m', [], '1H', 7.36, 7.27), ('m', [], '1H', 7.17, 7.1), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.02, 7.02), ('d', ['7.8Hz'], '1H', ... | 13 | 11 | 13 |
10.1002_asia.202300477 | O=C(CBr)Nc1ccccc1SCc1ccccn1 | 3 | 3 | [0.12327076 0.4167969 0.23520944 0.54257815] | [0.11940127 0.59531252 0.88334828 0.90468751] | 13C NMR | 101 MHz | CDCl3 | 163.62, 156.73, 149.37, 139.40, 136.72, 136.23, 130.23, 124.74, 123.18, 122.73, 122.36, 120.10, 42.80, 29.68 | null | [(163.62, None, None), (156.73, None, None), (149.37, None, None), (139.4, None, None), (136.72, None, None), (136.23, None, None), (130.23, None, None), (124.74, None, None), (123.18, None, None), (122.73, None, None), (122.36, None, None), (120.1, None, None), (42.8, None, None), (29.68, None, None)] | 14 | 14 | 14 |
10.1002_asia.202300477 | N(CC(=O)Nc1ccccc1SCc1ccccn1)=[N+]=[N-] | 4 | 4 | [0.12327076 0.15283203 0.2332747 0.27382814] | [0.11940127 0.32734376 0.88003155 0.73515628] | 1H NMR | 400 MHz | CDCl3 | 9.38 (s, 1H), 8.55 (d, J = 4.0 Hz, 1H), 8.30 (dd, J = 8.3, 1.1 Hz, 1H), 7.56-7.46 (m, 2H), 7.38-7.29 (m, 1H), 7.15 (ddd, J = 7.5, 4.9, 1.1 Hz, 1H), 7.05 (td, J = 7.6, 1.4 Hz, 1H), 6.89 (d, J = 7.8 Hz, 1H), 4.04 (s, 4H) | null | [('s', [], '1H', 9.38, 9.38), ('d', ['4.0Hz'], '1H', 8.55, 8.55), ('dd', ['8.3Hz', '1.1Hz'], '1H', 8.3, 8.3), ('m', [], '2H', 7.56, 7.46), ('m', [], '1H', 7.38, 7.29), ('ddd', ['7.5Hz', '4.9Hz', '1.1Hz'], '1H', 7.15, 7.15), ('td', ['7.6Hz', '1.4Hz'], '1H', 7.05, 7.05), ('d', ['7.8Hz'], '1H', 6.89, 6.89), ('s', [], '4H'... | 13 | 11 | 13 |
10.1002_asia.202300477 | N(CC(=O)Nc1ccccc1SCc1ccccn1)=[N+]=[N-] | 4 | 4 | [0.12327076 0.15283203 0.2332747 0.27382814] | [0.11940127 0.32734376 0.88003155 0.73515628] | 13C NMR | 101 MHz | CDCl3 | 164.78, 157.14, 149.78, 139.41, 136.66, 136.44, 130.49, 124.89, 123.22, 122.72, 122.45, 120.39, 53.27, 43.32 | null | [(164.78, None, None), (157.14, None, None), (149.78, None, None), (139.41, None, None), (136.66, None, None), (136.44, None, None), (130.49, None, None), (124.89, None, None), (123.22, None, None), (122.72, None, None), (122.45, None, None), (120.39, None, None), (53.27, None, None), (43.32, None, None)] | 14 | 14 | 14 |
10.1002_asia.202300477 | NCC(=O)Nc1ccccc1SCc1ccccn1 | 4 | 5 | [0.12327076 0.75312504 0.2332747 0.87343751] | [0.11940127 0.0875 0.88334828 0.56171879] | 1H NMR | 400 MHz | CDCl3 | 10.28 (s, 1H), 8.55-8.48 (m, 1H), 8.39 (dd, J = 8.3, 1.4 Hz, 1H), 7.48 (td, J = 7.7, 1.8 Hz, 1H), 7.43 (dd, J = 7.7, 1.5 Hz, 1H), 7.34-7.28 (m, 1H), 7.15-7.08 (m, 1H), 6.98 (td, J = 7.6, 1.4 Hz, 1H), 6.85 (d, J = 7.8 Hz, 1H), 4.03 (s, 2H), 3.42 (s, 2H), 1.81 (s, 2H) | null | [('s', [], '1H', 10.28, 10.28), ('m', [], '1H', 8.55, 8.48), ('dd', ['8.3Hz', '1.4Hz'], '1H', 8.39, 8.39), ('td', ['7.7Hz', '1.8Hz'], '1H', 7.48, 7.48), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.43, 7.43), ('m', [], '1H', 7.34, 7.28), ('m', [], '1H', 7.15, 7.08), ('td', ['7.6Hz', '1.4Hz'], '1H', 6.98, 6.98), ('d', ['7.8Hz'], ... | 15 | 12 | 15 |
10.1002_asia.202300477 | NCC(=O)Nc1ccccc1SCc1ccccn1 | 4 | 5 | [0.12327076 0.75312504 0.2332747 0.87343751] | [0.11940127 0.0875 0.88334828 0.56171879] | 13C NMR | 101 MHz | CDCl3 | 171.04, 157.27, 149.63, 139.98, 136.53, 136.13, 130.30, 124.10, 123.32, 122.33, 122.24, 120.05, 45.82, 42.84 | null | [(171.04, None, None), (157.27, None, None), (149.63, None, None), (139.98, None, None), (136.53, None, None), (136.13, None, None), (130.3, None, None), (124.1, None, None), (123.32, None, None), (122.33, None, None), (122.24, None, None), (120.05, None, None), (45.82, None, None), (42.84, None, None)] | 14 | 14 | 14 |
10.1002_asia.202300477 | CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CC(=O)Nc1ccccc1SCc1ccccn1 | 6 | 6 | [0.12313256 0.51328127 0.43835742 0.63046881] | [0.11995405 0.68359382 0.88003155 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 8.86 (s, 1H), 8.43 (d, J = 4.9 Hz, 1H), 8.01-7.92 (m, 2H), 7.54-7.43 (m, 3H), 7.22-7.16 (m, 2H), 7.15-6.96 (m, 3H), 6.81 (td, J = 7.5, 1.4 Hz, 1H), 6.47 (d, J = 8.8 Hz, 2H), 6.33 (d, J = 2.6 Hz, 2H), 6.09 (dd, J = 8.9, 2.6 Hz, 2H), 4.01 (s, 2H), 3.92 (s, 2H), 3.21 (q, J = 7.2 Hz, 8H), 1.05 (t, J = 7.1 Hz, 12H) | null | [('s', [], '1H', 8.86, 8.86), ('d', ['4.9Hz'], '1H', 8.43, 8.43), ('m', [], '2H', 8.01, 7.92), ('m', [], '3H', 7.54, 7.43), ('m', [], '2H', 7.22, 7.16), ('m', [], '3H', 7.15, 6.96), ('td', ['7.5Hz', '1.4Hz'], '1H', 6.81, 6.81), ('d', ['8.8Hz'], '2H', 6.47, 6.47), ('d', ['2.6Hz'], '2H', 6.33, 6.33), ('dd', ['8.9Hz', '2.... | 43 | 20 | 43 |
10.1002_asia.202300477 | CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CC(=O)Nc1ccccc1SCc1ccccn1 | 6 | 6 | [0.12313256 0.51328127 0.43835742 0.63046881] | [0.11995405 0.68359382 0.88003155 0.89609381] | 13C NMR | 101 MHz | CDCl3 | 168.28, 166.71, 157.20, 153.71, 152.93, 149.51, 148.92, 139.62, 136.43, 135.96, 133.08, 130.94, 129.83, 128.86, 128.50, 124.33, 123.63, 123.49, 123.18, 122.12, 121.68, 120.17, 108.15, 104.56, 97.81, 65.77, 44.94, 44.37, 42.23, 12.60 | null | [(168.28, None, None), (166.71, None, None), (157.2, None, None), (153.71, None, None), (152.93, None, None), (149.51, None, None), (148.92, None, None), (139.62, None, None), (136.43, None, None), (135.96, None, None), (133.08, None, None), (130.94, None, None), (129.83, None, None), (128.86, None, None), (128.5, None... | 42 | 30 | 30 |
10.1002_ejoc.202000942 | FC(F)(F)c1cc(OCc2ccccc2Br)n(-c2ccccc2)n1 | 2 | 2 | [0.0947228 0.33320313 0.27008423 0.42070315] | [0.09113272 0.43437503 0.90359469 0.64375004] | 1H NMR | not_known | not_known | 7.76-7.69 (m, 2H), 7.64-7.59 (m, 1H), 7.48-7.39 (m, 3H), 7.38-7.31 (m, 2H), 7.26-7.22 (m, 1H), 6.04 (s, 1H), 5.26 (s, 2H) | null | [('m', [], '2H', 7.76, 7.69), ('m', [], '1H', 7.64, 7.59), ('m', [], '3H', 7.48, 7.39), ('m', [], '2H', 7.38, 7.31), ('m', [], '1H', 7.26, 7.22), ('s', [], '1H', 6.04, 6.04), ('s', [], '2H', 5.26, 5.26)] | 12 | 9 | 12 |
10.1002_ejoc.202000942 | FC(F)(F)c1cc(OCc2ccccc2Br)n(-c2ccccc2)n1 | 2 | 2 | [0.0947228 0.33320313 0.27008423 0.42070315] | [0.09113272 0.43437503 0.90359469 0.64375004] | 13C NMR | not_known | not_known | 154.3, 142.1 (q, J = 38.8 Hz), 137.8, 134.2, 133.2, 130.4, 129.3, 129.2, 127.9, 127.8, 123.1, 122.9, 121.1 (q, J = 267.5 Hz), 85.6, 73.9 | null | [(154.3, None, None), (142.1, 'q', 38.8), (137.8, None, None), (134.2, None, None), (133.2, None, None), (130.4, None, None), (129.3, None, None), (129.2, None, None), (127.9, None, None), (127.8, None, None), (123.1, None, None), (122.9, None, None), (121.1, 'q', 267.5), (85.6, None, None), (73.9, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.202000942 | Cc1cc(OCc2ccccc2Br)n(-c2ccccc2)n1 | 2 | 2 | [0.09499895 0.67968757 0.26980809 0.76093754] | [0.09223736 0.77265629 0.90414703 0.91015632] | 1H NMR | 500 MHz | CDCl3 | 7.77-7.69 (m, 2H), 7.62-7.56 (m, 1H), 7.47-7.43 (m, 1H), 7.43-7.38 (m, 2H), 7.35-7.30 (m, 1H), 7.27-7.18 (m, 2H), 5.58 (s, 1H), 5.20 (s, 2H), 2.28 (s, 3H) | null | [('m', [], '2H', 7.77, 7.69), ('m', [], '1H', 7.62, 7.56), ('m', [], '1H', 7.47, 7.43), ('m', [], '2H', 7.43, 7.38), ('m', [], '1H', 7.35, 7.3), ('m', [], '2H', 7.27, 7.18), ('s', [], '1H', 5.58, 5.58), ('s', [], '2H', 5.2, 5.2), ('s', [], '3H', 2.28, 2.28)] | 15 | 10 | 15 |
10.1002_ejoc.202000942 | Cc1cc(OCc2ccccc2Br)n(-c2ccccc2)n1 | 2 | 2 | [0.09499895 0.67968757 0.26980809 0.76093754] | [0.09223736 0.77265629 0.90414703 0.91015632] | 13C NMR | 125 MHz | CDCl3 | 154.3, 149.0, 138.8, 135.0, 133.0, 129.9, 129.0, 129.0, 127.8, 126.1, 122.6, 122.2, 87.2, 73.2, 14.7 | null | [(154.3, None, None), (149.0, None, None), (138.8, None, None), (135.0, None, None), (133.0, None, None), (129.9, None, None), (129.0, None, None), (129.0, None, None), (127.8, None, None), (126.1, None, None), (122.6, None, None), (122.2, None, None), (87.2, None, None), (73.2, None, None), (14.7, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.202000942 | C(c1nn(-c2ccccc2)c2c1-c1ccccc1CO2)(F)(F)F | 4 | 4 | [0.0947228 0.25781252 0.26980809 0.33476565] | [0.09113272 0.34687501 0.90359469 0.70468756] | 1H NMR | not_known | not_known | 7.82-7.73 (m, 2H), 7.61-7.55 (m, 1H), 7.50-7.44 (m, 2H), 7.39-7.33 (m, 2H), 7.27-7.20 (m, 1H), 7.18-7.13 (m, 1H), 5.43 (s, 2H) | null | [('m', [], '2H', 7.82, 7.73), ('m', [], '1H', 7.61, 7.55), ('m', [], '2H', 7.5, 7.44), ('m', [], '2H', 7.39, 7.33), ('m', [], '1H', 7.27, 7.2), ('m', [], '1H', 7.18, 7.13), ('s', [], '2H', 5.43, 5.43)] | 11 | 8 | 11 |
10.1002_ejoc.202000942 | C(c1nn(-c2ccccc2)c2c1-c1ccccc1CO2)(F)(F)F | 4 | 4 | [0.0947228 0.25781252 0.26980809 0.33476565] | [0.09113272 0.34687501 0.90359469 0.70468756] | 13C NMR | not_known | not_known | 151.9, 137.4, 136.7 (q, J = 38.8 Hz), 129.5, 129.3, 127.7, 126.9, 126.7, 126.6, 124.9, 122.8 (q, J = 2.5 Hz), 121.7, 121.7 (q, J = 267.5 Hz), 100.4, 73.4 | null | [(151.9, None, None), (137.4, None, None), (136.7, 'q', 38.8), (129.5, None, None), (129.3, None, None), (127.7, None, None), (126.9, None, None), (126.7, None, None), (126.6, None, None), (124.9, None, None), (122.8, 'q', 2.5), (121.7, None, None), (121.7, 'q', 267.5), (100.4, None, None), (73.4, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.202000942 | COc1ccc2c(c1)COc1c-2c(C(F)(F)F)nn1-c1ccccc1 | 4 | 4 | [0.09499895 0.73984381 0.32062147 0.81640632] | [0.09113272 0.82812507 0.90249011 0.89375004] | 1H NMR | not_known | not_known | 7.81-7.74 (m, 2H), 7.51 (d, J = 8.6 Hz, 1H), 7.50-7.44 (m, 2H), 7.37-7.32 (m, 1H), 6.90 (dd, J = 8.6, 2.6 Hz, 1H), 6.73 (d, J = 2.6 Hz, 1H), 5.40 (s, 2H), 3.82 (s, 3H) | null | [('m', [], '2H', 7.81, 7.74), ('d', ['8.6Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 7.5, 7.44), ('m', [], '1H', 7.37, 7.32), ('dd', ['8.6Hz', '2.6Hz'], '1H', 6.9, 6.9), ('d', ['2.6Hz'], '1H', 6.73, 6.73), ('s', [], '2H', 5.4, 5.4), ('s', [], '3H', 3.82, 3.82)] | 13 | 8 | 13 |
10.1002_ejoc.202000942 | COc1ccc2c(c1)COc1c-2c(C(F)(F)F)nn1-c1ccccc1 | 4 | 4 | [0.09499895 0.73984381 0.32062147 0.81640632] | [0.09113272 0.82812507 0.90249011 0.89375004] | 13C NMR | not_known | not_known | 158.7, 151.0, 137.5, 136.1 (q, J = 38 Hz), 129.3, 128.3, 127.6, 124.1 (q, J = 4 Hz), 121.8 (q, J = 268 Hz), 121.6, 119.3, 114.0, 111.4, 100.3, 73.3, 55.6 | null | [(158.7, None, None), (151.0, None, None), (137.5, None, None), (136.1, 'q', 38.0), (129.3, None, None), (128.3, None, None), (127.6, None, None), (124.1, 'q', 4.0), (121.8, 'q', 268.0), (121.6, None, None), (119.3, None, None), (114.0, None, None), (111.4, None, None), (100.3, None, None), (73.3, None, None), (55.6, N... | 18 | 16 | 16 |
10.1002_ejoc.202000942 | C(c1nn(-c2ccccc2)c2c1-c1ccc(F)cc1CO2)(F)(F)F | 5 | 5 | [0.0947228 0.28242188 0.29466246 0.36132816] | [0.09168504 0.37324219 0.90359469 0.60781255] | 1H NMR | not_known | not_known | 7.81-7.72 (m, 2H), 7.57-7.52 (m, 1H), 7.51-7.43 (m, 2H), 7.39-7.33 (m, 1H), 7.11-7.04 (m, 1H), 6.94-6.88 (m, 1H), 5.41 (s, 2H) | null | [('m', [], '2H', 7.81, 7.72), ('m', [], '1H', 7.57, 7.52), ('m', [], '2H', 7.51, 7.43), ('m', [], '1H', 7.39, 7.33), ('m', [], '1H', 7.11, 7.04), ('m', [], '1H', 6.94, 6.88), ('s', [], '2H', 5.41, 5.41)] | 10 | 7 | 10 |
10.1002_ejoc.202000942 | C(c1nn(-c2ccccc2)c2c1-c1ccc(F)cc1CO2)(F)(F)F | 5 | 5 | [0.0947228 0.28242188 0.29466246 0.36132816] | [0.09168504 0.37324219 0.90359469 0.60781255] | 13C NMR | not_known | not_known | 161.5 (d, J = 246 Hz), 151.4, 137.3, 136.4 (q, J = 39 Hz), 129.4, 128.7 (d, J = 7 Hz), 127.8, 124.5 (dq, J = 7.6, 3.8 Hz), 122.9, 121.7, 121.6 (q, J = 268 Hz), 116.2 (d, J = 21 Hz), 112.5 (d, J = 24 Hz), 99.8, 72.8 (d, J = 2 Hz) | null | [(161.5, 'd', 246.0), (151.4, None, None), (137.3, None, None), (136.4, 'q', 39.0), (129.4, None, None), (128.7, 'd', 7.0), (127.8, None, None), (124.5, 'dq', [7.6, 3.8]), (122.9, None, None), (121.7, None, None), (121.6, 'q', 268.0), (116.2, 'd', 21.0), (112.5, 'd', 24.0), (99.8, None, None), (72.8, 'd', 2.0)] | 17 | 15 | 15 |
10.1002_ejoc.202000942 | C(c1nn(-c2ccccc2)c2c1-c1cc3c(cc1CO2)OCO3)(F)(F)F | 6 | 6 | [0.0947228 0.15957033 0.30405188 0.23652344] | [0.09168504 0.25039064 0.90469937 0.48203127] | 1H NMR | not_known | not_known | 7.80-7.74 (m, 2H), 7.50-7.44 (m, 2H), 7.37-7.32 (m, 1H), 7.10 (s, 1H), 6.66 (s, 1H), 5.99 (s, 2H), 5.32 (s, 2H) | null | [('m', [], '2H', 7.8, 7.74), ('m', [], '2H', 7.5, 7.44), ('m', [], '1H', 7.37, 7.32), ('s', [], '1H', 7.1, 7.1), ('s', [], '1H', 6.66, 6.66), ('s', [], '2H', 5.99, 5.99), ('s', [], '2H', 5.32, 5.32)] | 11 | 7 | 11 |
10.1002_ejoc.202000942 | C(c1nn(-c2ccccc2)c2c1-c1cc3c(cc1CO2)OCO3)(F)(F)F | 6 | 6 | [0.0947228 0.15957033 0.30405188 0.23652344] | [0.09168504 0.25039064 0.90469937 0.48203127] | 13C NMR | not_known | not_known | 151.3, 148.6, 146.4, 137.4, 136.1 (q, J = 38 Hz), 129.3, 127.7, 121.7 (q, J = 268 Hz ), 121.6, 121.0, 120.0, 106.0, 104.2 (q, J = 4 Hz), 101.5, 100.7 (q, J = 1.5 Hz), 73.4 | null | [(151.3, None, None), (148.6, None, None), (146.4, None, None), (137.4, None, None), (136.1, 'q', 38.0), (129.3, None, None), (127.7, None, None), (121.7, 'q', 268.0), (121.6, None, None), (121.0, None, None), (120.0, None, None), (106.0, None, None), (104.2, 'q', 4.0), (101.5, None, None), (100.7, 'q', 1.5), (73.4, No... | 18 | 16 | 16 |
10.1002_ejoc.202000942 | COc1cc2c(cc1OC)-c1c(C(F)(F)F)nn(-c3ccccc3)c1OC2 | 6 | 6 | [0.0947228 0.5183594 0.32089764 0.59726565] | [0.09113272 0.609375 0.90469937 0.84218751] | 1H NMR | not_known | not_known | 7.81-7.75 (m, 2H), 7.51-7.45 (m, 2H), 7.38-7.32 (m, 1H), 7.15 (s, 1H), 6.70 (s, 1H), 5.40 (s, 2H), 3.94 (s, 3H), 3.90 (s, 3H) | null | [('m', [], '2H', 7.81, 7.75), ('m', [], '2H', 7.51, 7.45), ('m', [], '1H', 7.38, 7.32), ('s', [], '1H', 7.15, 7.15), ('s', [], '1H', 6.7, 6.7), ('s', [], '2H', 5.4, 5.4), ('s', [], '3H', 3.94, 3.94), ('s', [], '3H', 3.9, 3.9)] | 15 | 8 | 15 |
10.1002_ejoc.202000942 | COc1cc2c(cc1OC)-c1c(C(F)(F)F)nn(-c3ccccc3)c1OC2 | 6 | 6 | [0.0947228 0.5183594 0.32089764 0.59726565] | [0.09113272 0.609375 0.90469937 0.84218751] | 13C NMR | not_known | not_known | 151.3, 149.7, 147.9, 137.4, 136.0 (q, J = 39 Hz), 129.3, 127.7, 121.8 (q, J = 268 Hz), 121.7, 119.8, 118.7, 108.6, 106.6 (q, J = 4 Hz), 100.5, 73.2, 56.3, 56.1 | null | [(151.3, None, None), (149.7, None, None), (147.9, None, None), (137.4, None, None), (136.0, 'q', 39.0), (129.3, None, None), (127.7, None, None), (121.8, 'q', 268.0), (121.7, None, None), (119.8, None, None), (118.7, None, None), (108.6, None, None), (106.6, 'q', 4.0), (100.5, None, None), (73.2, None, None), (56.3, N... | 19 | 17 | 17 |
10.1002_ejoc.202000942 | Cc1ccc(-n2nc(C(F)(F)F)c3c2OCc2ccccc2-3)cc1 | 7 | 7 | [0.09444664 0.08476563 0.29079621 0.16308594] | [0.09168504 0.17539063 0.90359469 0.40937501] | 1H NMR | not_known | not_known | 7.65-7.61 (m, 2H), 7.60-7.56 (m, 1H), 7.38-7.34 (m, 1H), 7.29-7.25 (m, 2H), 7.24-7.19 (m, 1H), 7.17-7.13 (m, 1H), 5.41 (s, 2H), 2.39 (s, 3H) | null | [('m', [], '2H', 7.65, 7.61), ('m', [], '1H', 7.6, 7.56), ('m', [], '1H', 7.38, 7.34), ('m', [], '2H', 7.29, 7.25), ('m', [], '1H', 7.24, 7.19), ('m', [], '1H', 7.17, 7.13), ('s', [], '2H', 5.41, 5.41), ('s', [], '3H', 2.39, 2.39)] | 13 | 8 | 13 |
10.1002_ejoc.202000942 | Cc1ccc(-n2nc(C(F)(F)F)c3c2OCc2ccccc2-3)cc1 | 7 | 7 | [0.09444664 0.08476563 0.29079621 0.16308594] | [0.09168504 0.17539063 0.90359469 0.40937501] | 13C NMR | not_known | not_known | 151.7, 137.7, 136.4 (q, J = 38.8 Hz), 135.0, 129.9, 129.5, 126.8, 126.8, 126.6, 124.9, 122.8 (q, J = 2.5 Hz), 121.7 (q, J = 267.5 Hz), 121.7, 100.2, 73.3, 21.2 | null | [(151.7, None, None), (137.7, None, None), (136.4, 'q', 38.8), (135.0, None, None), (129.9, None, None), (129.5, None, None), (126.8, None, None), (126.8, None, None), (126.6, None, None), (124.9, None, None), (122.8, 'q', 2.5), (121.7, 'q', 267.5), (121.7, None, None), (100.2, None, None), (73.3, None, None), (21.2, N... | 18 | 16 | 16 |
10.1002_ejoc.202000942 | Fc1ccc(-n2nc(C(F)(F)F)c3c2OCc2ccccc2-3)cc1 | 7 | 7 | [0.09555127 0.44531254 0.29631941 0.52734379] | [0.09113272 0.53945314 0.90525171 0.77578126] | 1H NMR | not_known | not_known | 7.78-7.72 (m, 2H), 7.60-7.56 (m, 1H), 7.39-7.35 (m, 1H), 7.26-7.21 (m, 1H), 7.19-7.14 (m, 3H), 5.44 (s, 2H) | null | [('m', [], '2H', 7.78, 7.72), ('m', [], '1H', 7.6, 7.56), ('m', [], '1H', 7.39, 7.35), ('m', [], '1H', 7.26, 7.21), ('m', [], '3H', 7.19, 7.14), ('s', [], '2H', 5.44, 5.44)] | 10 | 7 | 10 |
10.1002_ejoc.202000942 | Fc1ccc(-n2nc(C(F)(F)F)c3c2OCc2ccccc2-3)cc1 | 7 | 7 | [0.09555127 0.44531254 0.29631941 0.52734379] | [0.09113272 0.53945314 0.90525171 0.77578126] | 13C NMR | not_known | not_known | 161.7 (d, J = 246.25 Hz), 151.7, 136.7 (q, J = 38.75 Hz), 133.5 (d, J = 2.5 Hz), 129.5, 127.0, 126.6, 126.5, 124.9, 123.5 (d, J = 8.75 Hz), 122.9 (q, J = 3.75 Hz), 121.6 (q, J = 267.5 Hz), 116.2 (d, J = 22.5 Hz), 100.4, 73.4 | null | [(161.7, 'd', 246.25), (151.7, None, None), (136.7, 'q', 38.75), (133.5, 'd', 2.5), (129.5, None, None), (127.0, None, None), (126.6, None, None), (126.5, None, None), (124.9, None, None), (123.5, 'd', 8.75), (122.9, 'q', 3.75), (121.6, 'q', 267.5), (116.2, 'd', 22.5), (100.4, None, None), (73.4, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.202000942 | O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)c3c2OCc2ccccc2-3)cc1 | 8 | 8 | [0.09637975 0.08706055 0.31675524 0.17070314] | [0.09113272 0.18359377 0.90525171 0.3933594 ] | 1H NMR | not_known | not_known | 8.35 (d, J = 9.2 Hz, 2H), 8.09 (d, J = 9.2 Hz, 2H), 7.60-7.56 (m, 1H), 7.43-7.37 (m, 1H), 7.30-7.25 (m, 1H), 7.22-7.18 (m, 1H), 5.54 (s, 2H) | null | [('d', ['9.2Hz'], '2H', 8.35, 8.35), ('d', ['9.2Hz'], '2H', 8.09, 8.09), ('m', [], '1H', 7.6, 7.56), ('m', [], '1H', 7.43, 7.37), ('m', [], '1H', 7.3, 7.25), ('m', [], '1H', 7.22, 7.18), ('s', [], '2H', 5.54, 5.54)] | 10 | 7 | 10 |
10.1002_ejoc.202000942 | O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)c3c2OCc2ccccc2-3)cc1 | 8 | 8 | [0.09637975 0.08706055 0.31675524 0.17070314] | [0.09113272 0.18359377 0.90525171 0.3933594 ] | 13C NMR | not_known | not_known | 152.5, 146.1, 142.3, 138.2 (q, J = 39 Hz), 129.7, 127.4, 126.2, 125.9, 125.1, 125.0, 123.0 (q, J = 3 Hz), 121.3 (q, J = 268 Hz), 120.9, 101.2, 73.8 | null | [(152.5, None, None), (146.1, None, None), (142.3, None, None), (138.2, 'q', 39.0), (129.7, None, None), (127.4, None, None), (126.2, None, None), (125.9, None, None), (125.1, None, None), (125.0, None, None), (123.0, 'q', 3.0), (121.3, 'q', 268.0), (120.9, None, None), (101.2, None, None), (73.8, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.202000942 | Cc1nn(-c2ccccc2)c2c1-c1ccccc1CO2 | 8 | 8 | [0.0947228 0.42734377 0.27008423 0.49921879] | [0.09168504 0.51093754 0.90469937 0.74609382] | 1H NMR | not_known | not_known | 7.79-7.72 (m, 2H), 7.46-7.40 (m, 3H), 7.35-7.30 (m, 1H), 7.27-7.22 (m, 1H), 7.16-7.11 (m, 2H), 5.39 (s, 2H), 2.56 (s, 3H) | null | [('m', [], '2H', 7.79, 7.72), ('m', [], '3H', 7.46, 7.4), ('m', [], '1H', 7.35, 7.3), ('m', [], '1H', 7.27, 7.22), ('m', [], '2H', 7.16, 7.11), ('s', [], '2H', 5.39, 5.39), ('s', [], '3H', 2.56, 2.56)] | 14 | 9 | 14 |
10.1002_ejoc.202000942 | Cc1nn(-c2ccccc2)c2c1-c1ccccc1CO2 | 8 | 8 | [0.0947228 0.42734377 0.27008423 0.49921879] | [0.09168504 0.51093754 0.90469937 0.74609382] | 13C NMR | not_known | not_known | 151.4, 145.1, 138.3, 129.8, 129.2, 129.0, 126.3, 126.1, 125.2, 124.9, 120.7, 120.5, 100.6, 73.2, 15.1 | null | [(151.4, None, None), (145.1, None, None), (138.3, None, None), (129.8, None, None), (129.2, None, None), (129.0, None, None), (126.3, None, None), (126.1, None, None), (125.2, None, None), (124.9, None, None), (120.7, None, None), (120.5, None, None), (100.6, None, None), (73.2, None, None), (15.1, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.202000942 | Cc1cc(SCc2ccccc2Br)n(-c2ccccc2)n1 | 10 | 10 | [0.0947228 0.25898438 0.27008423 0.33984379] | [0.09168504 0.35234378 0.90469937 0.53828129] | 1H NMR | not_known | not_known | 7.48-7.36 (m, 5H), 7.35-7.30 (m, 1H), 7.17-7.12 (m, 1H), 7.10-7.04 (m, 1H), 7.00-6.96 (m, 1H), 6.21 (s, 1H), 3.92 (s, 2H), 2.30 (s, 3H) | null | [('m', [], '5H', 7.48, 7.36), ('m', [], '1H', 7.35, 7.3), ('m', [], '1H', 7.17, 7.12), ('m', [], '1H', 7.1, 7.04), ('m', [], '1H', 7.0, 6.96), ('s', [], '1H', 6.21, 6.21), ('s', [], '2H', 3.92, 3.92), ('s', [], '3H', 2.3, 2.3)] | 15 | 10 | 15 |
10.1002_ejoc.202000942 | Cc1cc(SCc2ccccc2Br)n(-c2ccccc2)n1 | 10 | 10 | [0.0947228 0.25898438 0.27008423 0.33984379] | [0.09168504 0.35234378 0.90469937 0.53828129] | 13C NMR | not_known | not_known | 149.5, 139.5, 136.1, 134.0, 133.1, 130.8, 129.2, 128.8, 127.7, 127.5, 125.4, 124.6, 113.1, 41.3, 13.8 | null | [(149.5, None, None), (139.5, None, None), (136.1, None, None), (134.0, None, None), (133.1, None, None), (130.8, None, None), (129.2, None, None), (128.8, None, None), (127.7, None, None), (127.5, None, None), (125.4, None, None), (124.6, None, None), (113.1, None, None), (41.3, None, None), (13.8, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.202000942 | Brc1ccccc1CSc1cc(-c2ccccc2)nn1-c1ccccc1 | 10 | 10 | [0.09499895 0.57265626 0.26980809 0.68671879] | [0.09168504 0.69882818 0.90469937 0.90781256] | 1H NMR | not_known | not_known | 7.85-7.79 (m, 2H), 7.56-7.50 (m, 2H), 7.49-7.30 (m, 7H), 7.17-7.10 (m, 1H), 7.079-7.04 (m, 1H), 7.01-7.96 (m, 1H), 6.71 (s, 1H), 3.97 (s, 2H) | null | [('m', [], '2H', 7.85, 7.79), ('m', [], '2H', 7.56, 7.5), ('m', [], '7H', 7.49, 7.3), ('m', [], '1H', 7.17, 7.1), ('m', [], '1H', 7.08, 7.04), ('m', [], '1H', 7.96, 7.01), ('s', [], '1H', 6.71, 6.71), ('s', [], '2H', 3.97, 3.97)] | 17 | 12 | 17 |
10.1002_ejoc.202000942 | Brc1ccccc1CSc1cc(-c2ccccc2)nn1-c1ccccc1 | 10 | 10 | [0.09499895 0.57265626 0.26980809 0.68671879] | [0.09168504 0.69882818 0.90469937 0.90781256] | 13C NMR | not_known | not_known | 152.0, 139.5, 136.0, 134.8, 133.2, 132.9, 130.9, 129.3, 128.9, 128.8, 128.2, 128.0, 127.6, 125.8, 125.6, 124.7, 110.9, 41.4 | null | [(152.0, None, None), (139.5, None, None), (136.0, None, None), (134.8, None, None), (133.2, None, None), (132.9, None, None), (130.9, None, None), (129.3, None, None), (128.9, None, None), (128.8, None, None), (128.2, None, None), (128.0, None, None), (127.6, None, None), (125.8, None, None), (125.6, None, None), (124... | 22 | 18 | 18 |
10.1002_ejoc.202000942 | C(c1nn(-c2ccccc2)c2c1-c1ccccc1CS2)(F)(F)F | 11 | 11 | [0.0947228 0.35585939 0.26980809 0.43554691] | [0.09168504 0.44843751 0.90469937 0.65781256] | 1H NMR | not_known | not_known | 7.75-7.69 (m, 1H), 7.60-7.50 (m, 4H), 7.47-7.38 (m, 2H), 7.35-7.29 (m, 2H), 3.98 (s, 2H) | null | [('m', [], '1H', 7.75, 7.69), ('m', [], '4H', 7.6, 7.5), ('m', [], '2H', 7.47, 7.38), ('m', [], '2H', 7.35, 7.29), ('s', [], '2H', 3.98, 3.98)] | 11 | 8 | 11 |
10.1002_ejoc.202000942 | C(c1nn(-c2ccccc2)c2c1-c1ccccc1CS2)(F)(F)F | 11 | 11 | [0.0947228 0.35585939 0.26980809 0.43554691] | [0.09168504 0.44843751 0.90469937 0.65781256] | 13C NMR | not_known | not_known | 139.4 (q, J = 38 Hz), 138.5, 137.3, 129.6, 129.4, 128.7, 128.7, 128.6, 127.8, 127.5, 126.0 (q, J = 4 Hz), 123.7, 121.9 (q, J = 269 Hz), 117.9, 34.9 | null | [(139.4, 'q', 38.0), (138.5, None, None), (137.3, None, None), (129.6, None, None), (129.4, None, None), (128.7, None, None), (128.7, None, None), (128.6, None, None), (127.8, None, None), (127.5, None, None), (126.0, 'q', 4.0), (123.7, None, None), (121.9, 'q', 269.0), (117.9, None, None), (34.9, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.202000942 | Cc1nn(-c2ccccc2)c2c1-c1ccccc1CS2 | 11 | 11 | [0.0947228 0.69296881 0.26980809 0.76484379] | [0.09223736 0.7761719 0.90414703 0.91406257] | 1H NMR | not_known | not_known | 7.62-7.59 (m, 1H), 7.54-7.46 (m, 4H), 7.39-7.32 (m, 2H), 7.32-7.28 (m, 1H), 7.25-7.20 (m, 1H), 3.96 (s, 2H), 2.64 (s, 3H) | null | [('m', [], '1H', 7.62, 7.59), ('m', [], '4H', 7.54, 7.46), ('m', [], '2H', 7.39, 7.32), ('m', [], '1H', 7.32, 7.28), ('m', [], '1H', 7.25, 7.2), ('s', [], '2H', 3.96, 3.96), ('s', [], '3H', 2.64, 2.64)] | 14 | 9 | 14 |
10.1002_ejoc.202000942 | Cc1nn(-c2ccccc2)c2c1-c1ccccc1CS2 | 11 | 11 | [0.0947228 0.69296881 0.26980809 0.76484379] | [0.09223736 0.7761719 0.90414703 0.91406257] | 13C NMR | not_known | not_known | 147.2, 139.2, 134.4, 131.5, 129.2, 129.1, 128.2, 127.6, 127.2, 126.3, 123.8, 123.0, 118.1, 35.0, 14.7 | null | [(147.2, None, None), (139.2, None, None), (134.4, None, None), (131.5, None, None), (129.2, None, None), (129.1, None, None), (128.2, None, None), (127.6, None, None), (127.2, None, None), (126.3, None, None), (123.8, None, None), (123.0, None, None), (118.1, None, None), (35.0, None, None), (14.7, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.202000942 | c1ccc(-c2nn(-c3ccccc3)c3c2-c2c(cccc2)CS3)cc1 | 12 | 12 | [0.09479184 0.15957033 0.26980809 0.26308595] | [0.09223736 0.27539064 0.90469937 0.48554692] | 1H NMR | not_known | not_known | 7.78-7.72 (m, 2H), 7.63-7.58 (m, 2H), 7.53-7.48 (m, 2H), 7.47-7.41 (m, 3H), 7.41-7.36 (m, 1H), 7.33-7.30 (m, 1H), 7.30-7.27 (m, 1H), 7.21-7.17 (m, 1H), 7.16-7.11 (m, 1H), 4.04 (s, 2H) | null | [('m', [], '2H', 7.78, 7.72), ('m', [], '2H', 7.63, 7.58), ('m', [], '2H', 7.53, 7.48), ('m', [], '3H', 7.47, 7.41), ('m', [], '1H', 7.41, 7.36), ('m', [], '1H', 7.33, 7.3), ('m', [], '1H', 7.3, 7.27), ('m', [], '1H', 7.21, 7.17), ('m', [], '1H', 7.16, 7.11), ('s', [], '2H', 4.04, 4.04)] | 16 | 11 | 16 |
10.1002_ejoc.202000942 | c1ccc(-c2nn(-c3ccccc3)c3c2-c2c(cccc2)CS3)cc1 | 12 | 12 | [0.09479184 0.15957033 0.26980809 0.26308595] | [0.09223736 0.27539064 0.90469937 0.48554692] | 13C NMR | not_known | not_known | 150.7, 139.3, 136.4, 133.5, 131.0, 129.3, 129.2, 128.8, 128.8, 128.6, 127.9, 127.6, 127.4, 126.5, 124.9, 123.3, 117.2, 35.1 | null | [(150.7, None, None), (139.3, None, None), (136.4, None, None), (133.5, None, None), (131.0, None, None), (129.3, None, None), (129.2, None, None), (128.8, None, None), (128.8, None, None), (128.6, None, None), (127.9, None, None), (127.6, None, None), (127.4, None, None), (126.5, None, None), (124.9, None, None), (123... | 22 | 18 | 18 |
10.1002_ejoc.202000942 | C(c1nn(-c2ccccc2)c2oc(=O)c3ccccc3c12)(F)(F)F | 12 | 12 | [0.0947228 0.5464844 0.26980809 0.63710939] | [0.09168504 0.65000006 0.90469937 0.91015632] | 1H NMR | not_known | not_known | 8.11-8.06 (m, 1H), 7.86-7.82 (m, 2H), 7.80-7.72 (m, 2H), 7.52-7.46 (m, 2H), 7.41-7.37 (m, 1H), 7.37-7.32 (m, 1H) | null | [('m', [], '1H', 8.11, 8.06), ('m', [], '2H', 7.86, 7.82), ('m', [], '2H', 7.8, 7.72), ('m', [], '2H', 7.52, 7.46), ('m', [], '1H', 7.41, 7.37), ('m', [], '1H', 7.37, 7.32)] | 9 | 7 | 9 |
10.1002_adsc.201600364 | C=C(c1ccc(OC)cc1)c1cc2c(cc1O)OCO2 | 1 | 1 | [0.14748393 0.38945316 0.35588238 0.45117191] | [0.37281712 0.38359378 0.85229781 0.47656254] | 1H NMR | 400 MHz | CDCl3 | 7.31 (m 2H), 6.86 (m, 2H), 6.57 (s, 1H), 6.51 (s, 1H), 5.92 (s, 2H), 5.71 (d, J=1.1 Hz, 1H), 5.26 (d, J=1.1Hz, 1H), 5.11 (bs, 1H), 3.81 (s, 3H) | null | [('m', [], '2H', 7.31, 7.31), ('m', [], '2H', 6.86, 6.86), ('s', [], '1H', 6.57, 6.57), ('s', [], '1H', 6.51, 6.51), ('s', [], '2H', 5.92, 5.92), ('d', ['1.1Hz'], '1H', 5.71, 5.71), ('d', ['1.1Hz'], '1H', 5.26, 5.26), ('brs', [], '1H', 5.11, 5.11), ('s', [], '3H', 3.81, 3.81)] | 14 | 8 | 14 |
10.1002_adsc.201600364 | C=C(c1ccc(OC)cc1)c1cc2c(cc1O)OCO2 | 1 | 1 | [0.14748393 0.38945316 0.35588238 0.45117191] | [0.37281712 0.38359378 0.85229781 0.47656254] | 13C NMR | 100 MHz | CDCl3 | 160.0, 148.4, 148.1, 144.6, 141.2, 131.8, 128.5 (2C), 119.1, 114.6, 114.0 (2C), 109.1, 105.0, 101.1, 97.9, 55.3 | null | [(160.0, None, None), (148.4, None, None), (148.1, None, None), (144.6, None, None), (141.2, None, None), (131.8, None, None), (128.5, None, None), (119.1, None, None), (114.6, None, None), (114.0, None, None), (109.1, None, None), (105.0, None, None), (101.1, None, None), (97.9, None, None), (55.3, None, None)] | 16 | 14 | 15 |
10.1002_adsc.201600364 | C=C(c1ccc2ccccc2c1)c1ccc(OC)cc1O | 1 | 1 | [0.14457721 0.5773438 0.35588238 0.63828127] | [0.37332263 0.57539067 0.85229781 0.66835939] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.78 (m,4H), 7.60-7.56 (m, 1H), 7.50-7.49 (m, 2H), 7.10 (d, J=8.5 Hz, 1H), 6.65-6.53 (m, 2H), 5.95 (d, J=1.1 Hz, 1H), 5.49 (d, J=1.1, 1H), 5.34 (bs, 1H), 3.85 (s, 3H) | null | [('m', [], '4H', 7.85, 7.78), ('m', [], '1H', 7.6, 7.56), ('m', [], '2H', 7.5, 7.49), ('d', ['8.5Hz'], '1H', 7.1, 7.1), ('m', [], '2H', 6.65, 6.53), ('d', ['1.1Hz'], '1H', 5.95, 5.95), ('d', "['1.1Hz']", '1H', 5.49, 5.49), ('brs', [], '1H', 5.34, 5.34), ('s', [], '3H', 3.85, 3.85)] | 16 | 13 | 16 |
10.1002_adsc.201600364 | C=C(c1ccc2ccccc2c1)c1ccc(OC)cc1O | 1 | 1 | [0.14457721 0.5773438 0.35588238 0.63828127] | [0.37332263 0.57539067 0.85229781 0.66835939] | 13C NMR | 100 MHz | CDCl3 | 160.8, 154.4, 145.1, 137.2, 133.3, 131.2, 128.41, 128.37, 127.6, 126.7, 126.5, 126.46, 126.40, 124.8, 120.1, 116.6, 106.8, 101.2, 55.4 | null | [(160.8, None, None), (154.4, None, None), (145.1, None, None), (137.2, None, None), (133.3, None, None), (131.2, None, None), (128.41, None, None), (128.37, None, None), (127.6, None, None), (126.7, None, None), (126.5, None, None), (126.46, None, None), (126.4, None, None), (124.8, None, None), (120.1, None, None), (... | 19 | 19 | 19 |
10.1002_adsc.201600364 | O(c1ccc(C2=CC(C)(c3ccc(OC)cc3)c3ccc(OC)cc3O2)cc1)C | 2 | 2 | [0.14862133 0.43515627 0.37660848 0.5382813 ] | [0.39303771 0.43515627 0.85229781 0.53984378] | 1H NMR | 400 MHz | CDCl3 | 7.67 (m 2H), 7.31 (m, 2H), 6.93 (m, 2H), 6.89 (d, J = 8.6 Hz, 1H), 6.85 (m, 2H), 6.68 (d, J = 2.6 Hz, 1H), 6.58 (dd, J = 8.6, 2.6 Hz, 1H), 5.34 (s, 1H), 3.84(s, 3H), 3.82(s, 3H), 3.79(s, 3H), 1.83 (s, 3H) | null | [('m', [], '2H', 7.67, 7.67), ('m', [], '2H', 7.31, 7.31), ('m', [], '2H', 6.93, 6.93), ('d', ['8.6Hz'], '1H', 6.89, 6.89), ('m', [], '2H', 6.85, 6.85), ('d', ['2.6Hz'], '1H', 6.68, 6.68), ('dd', ['8.6Hz', '2.6Hz'], '1H', 6.58, 6.58), ('s', [], '1H', 5.34, 5.34), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.82, 3.82)... | 24 | 12 | 24 |
10.1002_adsc.201600364 | O(c1ccc(C2=CC(C)(c3ccc(OC)cc3)c3ccc(OC)cc3O2)cc1)C | 2 | 2 | [0.14862133 0.43515627 0.37660848 0.5382813 ] | [0.39303771 0.43515627 0.85229781 0.53984378] | 13C NMR | 100 MHz | CDCl3 | 160.0, 158.9, 157.8, 151.2, 145.8, 142.9, 129.3, 128.5 (2C), 127.1, 126.2 (2C), 121.5, 113.9 (2C), 113.6 (2C), 110.7, 106.2, 101.1, 55.5 (2C), 55.3, 38.8, 30.9 | null | [(160.0, None, None), (158.9, None, None), (157.8, None, None), (151.2, None, None), (145.8, None, None), (142.9, None, None), (129.3, None, None), (128.5, None, None), (127.1, None, None), (126.2, None, None), (121.5, None, None), (113.9, None, None), (113.6, None, None), (110.7, None, None), (106.2, None, None), (101... | 25 | 21 | 20 |
10.1002_adsc.201600364 | COc1ccc2c(c1)OC(c1ccc(F)cc1)=CC2(C)c1ccc(F)cc1 | 3 | 3 | [0.15468751 0.12929688 0.37205884 0.23984377] | [0.3882353 0.12382814 0.85330888 0.24785157] | 1H NMR | 500 MHz | CDCl3 | 7.68 (m, 2H), 7.33 (m, 2H), 7.07 (m, 2H), 6.98 (m, 2H), 6.84 (d, J = 8.6 Hz ,1H), 6.65 (d, J = 2.5 Hz ,1H ), 6.57 (dd, J = 8.6, 2.5, 1H), 5.34 (s, 1H), 3.81 (s, 3H), 1.83 (s, 3H) | null | [('m', [], '2H', 7.68, 7.68), ('m', [], '2H', 7.33, 7.33), ('m', [], '2H', 7.07, 7.07), ('m', [], '2H', 6.98, 6.98), ('d', ['8.6Hz'], '1H', 6.84, 6.84), ('d', ['2.5Hz'], '1H', 6.65, 6.65), ('dd', "['8.6Hz', '2.5Hz']", '1H', 6.57, 6.57), ('s', [], '1H', 5.34, 5.34), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 1.83, 1.8... | 18 | 10 | 18 |
10.1002_adsc.201600364 | COc1ccc2c(c1)OC(c1ccc(F)cc1)=CC2(C)c1ccc(F)cc1 | 3 | 3 | [0.15468751 0.12929688 0.37205884 0.23984377] | [0.3882353 0.12382814 0.85330888 0.24785157] | 13C NMR | 125 MHz | CDCl3 | 163.1 (d, 1JC-F=226.3 Hz), 161.2 (d, 1JC-F= 223.0 Hz), 159.0, 150.9, 146.0 (d, 4JC-F= 3.3 Hz), 145.4, 130.4 (d, 4JC-F= 3.3 Hz), 129.3, 129.0 (d, 3JC-F= 7.8 Hz, 2C), 126.6 (d, 3JC-F= 7.8 Hz, 2C), 120.7, 115.4 (d, 2JC-F= 25 Hz, 2C), 115.0 (d, 2JC-F= 25 Hz, 2C), 111.0, 107.0, 101.1, 55.6, 39.0, 30.9 | null | [(163.1, 'd', 226.3), (161.2, 'd', 223.0), (159.0, None, None), (150.9, None, None), (146.0, 'd', 3.3), (145.4, None, None), (130.4, 'd', 3.3), (129.3, None, None), (129.0, 'd', 7.8), (126.6, 'd', 7.8), (120.7, None, None), (115.4, 'd', 25.0), (115.0, 'd', 25.0), (111.0, None, None), (107.0, None, None), (101.1, None, ... | 23 | 19 | 19 |
10.1002_adsc.201600364 | O(c1ccc2c(c1)OC(c1ccccc1)=CC2(C)c1ccccc1)C | 3 | 3 | [0.15809973 0.33984379 0.3503217 0.44140629] | [0.36750921 0.33828127 0.85280335 0.44453126] | 1H NMR | 500 MHz | CDCl3 | 7.77 (m, 2H), 7.46-7.33 (m, 7H), 6.22 (m, 1H), 6.92 (d, J = 8.3 Hz, 1H), 6.73 (d, J = 2.0 Hz ,1H), 6.61 (dd, J = 8.3, 2.0, 1H), 5.51 (s, 1H), 3.84 (s, 3H), 1.91 (s, 3H) | null | [('m', [], '2H', 7.77, 7.77), ('m', [], '7H', 7.46, 7.33), ('m', [], '1H', 6.22, 6.22), ('d', ['8.3Hz'], '1H', 6.92, 6.92), ('d', ['2.0Hz'], '1H', 6.73, 6.73), ('dd', "['8.3Hz', '2.0Hz']", '1H', 6.61, 6.61), ('s', [], '1H', 5.51, 5.51), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 1.91, 1.91)] | 20 | 12 | 20 |
10.1002_adsc.201600364 | O(c1ccc2c(c1)OC(c1ccccc1)=CC2(C)c1ccccc1)C | 3 | 3 | [0.15809973 0.33984379 0.3503217 0.44140629] | [0.36750921 0.33828127 0.85280335 0.44453126] | 13C NMR | 100 MHz | CDCl3 | 158.9, 151.1, 150.2, 146.0, 134.3, 129.4, 128.5,128.4 (2C), 128.3 (2C), 127.4 (2C), 126.1, 124.8 (2C), 121.0, 110.8, 107.5, 107.46, 101.0, 55.5, 39.4, 30.6 | null | [(158.9, None, None), (151.1, None, None), (150.2, None, None), (146.0, None, None), (134.3, None, None), (129.4, None, None), (128.5, None, None), (128.4, None, None), (128.3, None, None), (127.4, None, None), (126.1, None, None), (124.8, None, None), (121.0, None, None), (110.8, None, None), (107.5, None, None), (107... | 23 | 19 | 20 |
10.1002_adsc.201600364 | O(c1ccc2c(c1)OC(c1ccc3ccccc3c1)=CC2(C)c1ccc2ccccc2c1)C | 4 | 4 | [0.14306067 0.78203128 0.37660848 0.88359378] | [0.39126841 0.78007816 0.85330888 0.88593755] | 1H NMR | 500 MHz | CDCl3 | 8.30 (s, 1H), 7.93-7.75 (m, 8H), 7.53-7.45 (m, 5H), 6.91 (d, J = 8.6 Hz, 1H), 6.81 (d, J = 2.6 Hz, 1H), 6.58 (dd, J = 8.6, 26 Hz, 1H), 5.66 (s, 1H), 3.85(s, 3H), 2.03 (s, 3H) | null | [('s', [], '1H', 8.3, 8.3), ('m', [], '8H', 7.93, 7.75), ('m', [], '5H', 7.53, 7.45), ('d', ['8.6Hz'], '1H', 6.91, 6.91), ('d', ['2.6Hz'], '1H', 6.81, 6.81), ('dd', ['8.6Hz', '26Hz'], '1H', 6.58, 6.58), ('s', [], '1H', 5.66, 5.66), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 2.03, 2.03)] | 24 | 20 | 24 |
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