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_c7ob02490h | [N+](=O)([O-])c1ccc(-c2cc(-c3ccccc3)ccn2)cc1 | 16 | 16 | [0.15133554 0.62695312 0.36729248 0.69257817] | [0.14857395 0.70468756 0.85001971 0.82890628] | 13C NMR | 100 MHz | CDCl3 | 155.5, 150.5, 149.8, 148.2, 145.3, 138.0, 129.4, 129.3, 127.8, 127.1, 124.0, 121.6, 119.4 | null | [(155.5, None, None), (150.5, None, None), (149.8, None, None), (148.2, None, None), (145.3, None, None), (138.0, None, None), (129.4, None, None), (129.3, None, None), (127.8, None, None), (127.1, None, None), (124.0, None, None), (121.6, None, None), (119.4, None, None)] | 17 | 13 | 13 |
10.1039_c7ob02490h | COc1cccc(-c2cc(-c3ccccc3)ccn2)c1 | 17 | 17 | [0.15147363 0.0913086 0.36342623 0.15361329] | [0.14857395 0.16767579 0.84946742 0.29179689] | 1H NMR | 400 MHz | CDCl3 | 8.73 (dd, J = 5.10, 0.6 Hz, 1H), 7.92 (dd, J = 1.60, 0.70 Hz, 1H), 7.71-7.59 (m, 4H), 7.52-7.38 (m, 5H), 6.99 (ddd, J = 8.20, 2.60, 0.80 Hz, 1H), 3.90 (s, 3H) | null | [('dd', ['5.10Hz', '0.6Hz'], '1H', 8.73, 8.73), ('dd', ['1.60Hz', '0.70Hz'], '1H', 7.92, 7.92), ('m', [], '4H', 7.71, 7.59), ('m', [], '5H', 7.52, 7.38), ('ddd', ['8.20Hz', '2.60Hz', '0.80Hz'], '1H', 6.99, 6.99), ('s', [], '3H', 3.9, 3.9)] | 15 | 11 | 15 |
10.1039_c7ob02490h | COc1cccc(-c2cc(-c3ccccc3)ccn2)c1 | 17 | 17 | [0.15147363 0.0913086 0.36342623 0.15361329] | [0.14857395 0.16767579 0.84946742 0.29179689] | 13C NMR | 100 MHz | CDCl3 | 160.1, 157.8, 149.9, 149.3, 140.9, 138.4, 129.7, 129.1, 129.0, 127.0, 120.4, 119.4, 118.9, 115.1, 112.1, 55.3 | null | [(160.1, None, None), (157.8, None, None), (149.9, None, None), (149.3, None, None), (140.9, None, None), (138.4, None, None), (129.7, None, None), (129.1, None, None), (129.0, None, None), (127.0, None, None), (120.4, None, None), (119.4, None, None), (118.9, None, None), (115.1, None, None), (112.1, None, None), (55.... | 18 | 16 | 16 |
10.1039_c7ob02490h | Brc1cccc(-c2cc(-c3ccccc3)ccn2)c1 | 17 | 17 | [0.15133554 0.35976564 0.3567984 0.42226564] | [0.14802163 0.43593751 0.84836274 0.56093751] | 1H NMR | 400 MHz | CDCl3 | 8.74 (d, J = 5.10 Hz, 1H), 8.22 (t, J = 1.80 Hz, 1H), 7.98 (d, J = 7.80 Hz, 1H), 7.90 (s, 1H), 7.69 (d, J = 7.00 Hz, 2H), 7.59-7.46 (m, 5H), 7.37 (t, J = 7.90 Hz, 1H) | null | [('d', ['5.10Hz'], '1H', 8.74, 8.74), ('t', ['1.80Hz'], '1H', 8.22, 8.22), ('d', ['7.80Hz'], '1H', 7.98, 7.98), ('s', [], '1H', 7.9, 7.9), ('d', ['7.00Hz'], '2H', 7.69, 7.69), ('m', [], '5H', 7.59, 7.46), ('t', ['7.90Hz'], '1H', 7.37, 7.37)] | 12 | 10 | 12 |
10.1039_c7ob02490h | Brc1cccc(-c2cc(-c3ccccc3)ccn2)c1 | 17 | 17 | [0.15133554 0.35976564 0.3567984 0.42226564] | [0.14802163 0.43593751 0.84836274 0.56093751] | 13C NMR | 100 MHz | CDCl3 | 156.4, 150.0, 149.7, 141.3, 138.2, 132.0, 130.3, 130.1, 129.24, 129.18, 127.1, 125.6, 123.1, 120.8, 118.9 | null | [(156.4, None, None), (150.0, None, None), (149.7, None, None), (141.3, None, None), (138.2, None, None), (132.0, None, None), (130.3, None, None), (130.1, None, None), (129.24, None, None), (129.18, None, None), (127.1, None, None), (125.6, None, None), (123.1, None, None), (120.8, None, None), (118.9, None, None)] | 17 | 15 | 15 |
10.1039_c7ob02490h | O=[N+]([O-])c1cccc(-c2cc(-c3ccccc3)ccn2)c1 | 17 | 17 | [0.15078323 0.62890625 0.37557727 0.69140632] | [0.1474693 0.70468756 0.84946742 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 8.92 (t, J = 1.90 Hz, 1H), 8.79 (d, J = 5.10 Hz, 1H), 8.46 (d, J = 7.80 Hz, 1H), 8.30 (dd, J = 8.10, 2.00 Hz, 1H), 8.01 (d, J = 0.70 Hz, 1H), 7.74-7.66 (m, 3H), 7.58-7.48 (m, 4H) | null | [('t', ['1.90Hz'], '1H', 8.92, 8.92), ('d', ['5.10Hz'], '1H', 8.79, 8.79), ('d', ['7.80Hz'], '1H', 8.46, 8.46), ('dd', ['8.10Hz', '2.00Hz'], '1H', 8.3, 8.3), ('d', ['0.70Hz'], '1H', 8.01, 8.01), ('m', [], '3H', 7.74, 7.66), ('m', [], '4H', 7.58, 7.48)] | 12 | 10 | 12 |
10.1039_c7ob02490h | O=[N+]([O-])c1cccc(-c2cc(-c3ccccc3)ccn2)c1 | 17 | 17 | [0.15078323 0.62890625 0.37557727 0.69140632] | [0.1474693 0.70468756 0.84946742 0.83046876] | 13C NMR | 100 MHz | CDCl3 | 155.4, 150.4, 149.9, 148.8, 141.1, 138.0, 132.8, 129.7, 129.4, 129.2, 127.1, 123.6, 121.9, 121.4, 118.8 | null | [(155.4, None, None), (150.4, None, None), (149.9, None, None), (148.8, None, None), (141.1, None, None), (138.0, None, None), (132.8, None, None), (129.7, None, None), (129.4, None, None), (129.2, None, None), (127.1, None, None), (123.6, None, None), (121.9, None, None), (121.4, None, None), (118.8, None, None)] | 17 | 15 | 15 |
10.1039_c7ob02490h | Clc1ccccc1-c1cc(-c2ccccc2)ccn1 | 18 | 18 | [0.15133554 0.08989258 0.32089764 0.15468751] | [0.14802163 0.16748049 0.84836274 0.26445314] | 1H NMR | 400 MHz | CDCl3 | 8.78 (d, J = 5.20 Hz, 1H), 7.90 (s, 1H), 7.69 (dd, J = 12.00, 8.0 Hz, 3H), 7.57-7.45 (m, 5H), 7.43-7.34 (m, 2H) | null | [('d', ['5.20Hz'], '1H', 8.78, 8.78), ('s', [], '1H', 7.9, 7.9), ('dd', ['12.00Hz', '8.0Hz'], '3H', 7.69, 7.69), ('m', [], '5H', 7.57, 7.45), ('m', [], '2H', 7.43, 7.34)] | 12 | 10 | 12 |
10.1039_c7ob02490h | Clc1ccccc1-c1cc(-c2ccccc2)ccn1 | 18 | 18 | [0.15133554 0.08989258 0.32089764 0.15468751] | [0.14802163 0.16748049 0.84836274 0.26445314] | 13C NMR | 100 MHz | CDCl3 | 157.0, 149.6, 148.7, 138.7, 138.0, 132.2, 131.6, 130.2, 129.8, 129.3, 129.2, 127.2, 127.1, 123.1, 120.5 | null | [(157.0, None, None), (149.6, None, None), (148.7, None, None), (138.7, None, None), (138.0, None, None), (132.2, None, None), (131.6, None, None), (130.2, None, None), (129.8, None, None), (129.3, None, None), (129.2, None, None), (127.2, None, None), (127.1, None, None), (123.1, None, None), (120.5, None, None)] | 17 | 15 | 15 |
10.1039_c7ob02490h | O=[N+]([O-])c1ccccc1-c1cc(-c2ccccc2)ccn1 | 18 | 18 | [0.15105939 0.3308594 0.32089764 0.4136719 ] | [0.14802163 0.42656253 0.84891508 0.52421878] | 1H NMR | 400 MHz | CDCl3 | 8.69 (d, J = 5.20 Hz, 1H), 7.93 (d, J = 8.00 Hz, 1H), 7.70-7.65 (m, 5H), 7.59-7.46 (m, 5H) | null | [('d', ['5.20Hz'], '1H', 8.69, 8.69), ('d', ['8.00Hz'], '1H', 7.93, 7.93), ('m', [], '5H', 7.7, 7.65), ('m', [], '5H', 7.59, 7.46)] | 12 | 10 | 12 |
10.1039_c7ob02490h | O=[N+]([O-])c1ccccc1-c1cc(-c2ccccc2)ccn1 | 18 | 18 | [0.15105939 0.3308594 0.32089764 0.4136719 ] | [0.14802163 0.42656253 0.84891508 0.52421878] | 13C NMR | 100 MHz | CDCl3 | 156.0, 150.1, 149.4, 149.3, 137.8, 135.4, 132.4, 131.3, 129.3, 129.0, 127.1, 124.4, 120.8, 120.6, 120.3 | null | [(156.0, None, None), (150.1, None, None), (149.4, None, None), (149.3, None, None), (137.8, None, None), (135.4, None, None), (132.4, None, None), (131.3, None, None), (129.3, None, None), (129.0, None, None), (127.1, None, None), (124.4, None, None), (120.8, None, None), (120.6, None, None), (120.3, None, None)] | 17 | 15 | 15 |
10.1039_c7ob02490h | Clc1ccc(-c2cc(-c3ccccc3)ccn2)cc1Cl | 18 | 18 | [0.15133554 0.59023439 0.35127521 0.65507815] | [0.1474693 0.66757818 0.84836274 0.76445315] | 1H NMR | 400 MHz | CDCl3 | 8.73 (d, J = 5.10 Hz, 1H), 8.18 (d, J = 1.90 Hz, 1H), 7.93-7.86 (m, 2H), 7.69 (d, J = 7.00 Hz, 2H), 7.59-7.46 (m, 5H) | null | [('d', ['5.10Hz'], '1H', 8.73, 8.73), ('d', ['1.90Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 7.93, 7.86), ('d', ['7.00Hz'], '2H', 7.69, 7.69), ('m', [], '5H', 7.59, 7.46)] | 11 | 9 | 11 |
10.1039_c7ob02490h | Clc1ccc(-c2cc(-c3ccccc3)ccn2)cc1Cl | 18 | 18 | [0.15133554 0.59023439 0.35127521 0.65507815] | [0.1474693 0.66757818 0.84836274 0.76445315] | 13C NMR | 100 MHz | CDCl3 | 155.5, 150.2, 149.7, 139.3, 138.1, 133.3, 133.1, 130.7, 129.3, 129.2, 128.9, 127.1, 126.1, 121.0, 118.6 | null | [(155.5, None, None), (150.2, None, None), (149.7, None, None), (139.3, None, None), (138.1, None, None), (133.3, None, None), (133.1, None, None), (130.7, None, None), (129.3, None, None), (129.2, None, None), (128.9, None, None), (127.1, None, None), (126.1, None, None), (121.0, None, None), (118.6, None, None)] | 17 | 15 | 15 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3cccc4ccccc34)c2)cc1 | 19 | 19 | [0.15133554 0.09394532 0.26290409 0.20664063] | [0.1474693 0.22226563 0.84891508 0.34804689] | 1H NMR | 400 MHz | CDCl3 | 8.85 (d, J = 5.10 Hz, 1H), 8.16-8.12 (m, 1H), 7.96-7.91 (m, 2H), 7.83 (s, 1H), 7.74-7.70 (m, 2H), 7.67 (dd, J = 7.10, 1.2 Hz, 1H), 7.60-7.55 (m, 2H), 7.53-7.45 (m, 5H) | null | [('d', ['5.10Hz'], '1H', 8.85, 8.85), ('m', [], '1H', 8.16, 8.12), ('m', [], '2H', 7.96, 7.91), ('s', [], '1H', 7.83, 7.83), ('m', [], '2H', 7.74, 7.7), ('dd', ['7.10Hz', '1.2Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.6, 7.55), ('m', [], '5H', 7.53, 7.45)] | 15 | 13 | 15 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3cccc4ccccc34)c2)cc1 | 19 | 19 | [0.15133554 0.09394532 0.26290409 0.20664063] | [0.1474693 0.22226563 0.84891508 0.34804689] | 13C NMR | 100 MHz | CDCl3 | 159.7, 149.8, 149.0, 138.4, 138.2, 133.9, 131.2, 129.2, 129.2, 129.0, 128.4, 127.5, 127.1, 126.6, 125.9, 125.6, 125.3, 123.1, 120.1 | null | [(159.7, None, None), (149.8, None, None), (149.0, None, None), (138.4, None, None), (138.2, None, None), (133.9, None, None), (131.2, None, None), (129.2, None, None), (129.2, None, None), (129.0, None, None), (128.4, None, None), (127.5, None, None), (127.1, None, None), (126.6, None, None), (125.9, None, None), (125... | 21 | 19 | 19 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3ccco3)c2)cc1 | 19 | 19 | [0.15078323 0.41640626 0.31841219 0.47734378] | [0.1474693 0.49101565 0.84946742 0.61679693] | 1H NMR | 400 MHz | CDCl3 | 8.63 (d, J = 5.20 Hz, 1H), 7.92 (d, J = 0.80 Hz, 1H), 7.69 (d, J = 6.90 Hz, 2H), 7.58-7.54 (m, 1H), 7.52-7.45 (m, 3H), 7.37 (dd, J = 5.20, 1.70 Hz, 1H), 7.13 (d, J = 3.40 Hz, 1H), 6.61-6.53 (m, 1H) | null | [('d', ['5.20Hz'], '1H', 8.63, 8.63), ('d', ['0.80Hz'], '1H', 7.92, 7.92), ('d', ['6.90Hz'], '2H', 7.69, 7.69), ('m', [], '1H', 7.58, 7.54), ('m', [], '3H', 7.52, 7.45), ('dd', ['5.20Hz', '1.70Hz'], '1H', 7.37, 7.37), ('d', ['3.40Hz'], '1H', 7.13, 7.13), ('m', [], '1H', 6.61, 6.53)] | 11 | 9 | 11 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3ccco3)c2)cc1 | 19 | 19 | [0.15078323 0.41640626 0.31841219 0.47734378] | [0.1474693 0.49101565 0.84946742 0.61679693] | 13C NMR | 100 MHz | CDCl3 | 153.6, 149.9, 149.8, 149.2, 143.3, 138.1, 129.1, 129.0, 127.0, 119.9, 116.5, 112.1, 108.8 | null | [(153.6, None, None), (149.9, None, None), (149.8, None, None), (149.2, None, None), (143.3, None, None), (138.1, None, None), (129.1, None, None), (129.0, None, None), (127.0, None, None), (119.9, None, None), (116.5, None, None), (112.1, None, None), (108.8, None, None)] | 15 | 13 | 13 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3cccs3)c2)cc1 | 19 | 19 | [0.15105939 0.68437503 0.31785987 0.74609382] | [0.14857395 0.75937506 0.84781045 0.85781251] | 1H NMR | 400 MHz | CDCl3 | 8.61 (d, J = 5.20 Hz, 1H), 7.86 (s, 1H), 7.67 (d, J = 4.80 Hz, 3H), 7.52-7.40 (m, 4H), 7.36 (d, J = 5.20 Hz, 1H), 7.14 (t, J = 4.20 Hz, 1H) | null | [('d', ['5.20Hz'], '1H', 8.61, 8.61), ('s', [], '1H', 7.86, 7.86), ('d', ['4.80Hz'], '3H', 7.67, 7.67), ('m', [], '4H', 7.52, 7.4), ('d', ['5.20Hz'], '1H', 7.36, 7.36), ('t', ['4.20Hz'], '1H', 7.14, 7.14)] | 11 | 9 | 11 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3cccs3)c2)cc1 | 19 | 19 | [0.15105939 0.68437503 0.31785987 0.74609382] | [0.14857395 0.75937506 0.84781045 0.85781251] | 13C NMR | 100 MHz | CDCl3 | 152.9, 149.8, 149.0, 144.7, 138.1, 129.0, 128.8, 127.9, 127.5, 126.9, 124.6, 119.8, 116.7 | null | [(152.9, None, None), (149.8, None, None), (149.0, None, None), (144.7, None, None), (138.1, None, None), (129.0, None, None), (128.8, None, None), (127.9, None, None), (127.5, None, None), (126.9, None, None), (124.6, None, None), (119.8, None, None), (116.7, None, None)] | 15 | 13 | 13 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3cccnc3)c2)cc1 | 20 | 20 | [0.15105939 0.0897461 0.32117378 0.15498048] | [0.1474693 0.16708985 0.84725811 0.26484376] | 1H NMR | 400 MHz | CDCl3 | 9.26 (s, 1H), 8.77 (d, J = 5.20 Hz, 1H), 8.67 (s, 1H), 8.39 (d, J = 8.00 Hz, 1H), 7.95 (s, 1H), 7.70 (d, J = 6.80 Hz, 2H), 7.53-7.41 (m, 5H) | null | [('s', [], '1H', 9.26, 9.26), ('d', ['5.20Hz'], '1H', 8.77, 8.77), ('s', [], '1H', 8.67, 8.67), ('d', ['8.00Hz'], '1H', 8.39, 8.39), ('s', [], '1H', 7.95, 7.95), ('d', ['6.80Hz'], '2H', 7.7, 7.7), ('m', [], '5H', 7.53, 7.41)] | 12 | 10 | 12 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3cccnc3)c2)cc1 | 20 | 20 | [0.15105939 0.0897461 0.32117378 0.15498048] | [0.1474693 0.16708985 0.84725811 0.26484376] | 13C NMR | 100 MHz | CDCl3 | 155.3, 150.4, 149.8, 149.6, 148.2, 138.1, 135.0, 134.5, 129.3, 129.2, 127.0, 123.5, 120.9, 118.7 | null | [(155.3, None, None), (150.4, None, None), (149.8, None, None), (149.6, None, None), (148.2, None, None), (138.1, None, None), (135.0, None, None), (134.5, None, None), (129.3, None, None), (129.2, None, None), (127.0, None, None), (123.5, None, None), (120.9, None, None), (118.7, None, None)] | 16 | 14 | 14 |
10.1039_c7ob02490h | Cc1c(-c2ccccc2)ccnc1-c1ccccc1 | 20 | 20 | [0.1516117 0.33222657 0.32117378 0.39433597] | [0.14802163 0.40781252 0.83068853 0.50625001] | 1H NMR | 400 MHz | CDCl3 | 8.55 (d, J = 4.9 Hz, 1H), 7.59-7.52 (m, 2H), 7.48-7.36 (m, 8H), 7.16 (d, J = 4.9 Hz, 1H), 2.21 (s, 3H) | null | [('d', ['4.9Hz'], '1H', 8.55, 8.55), ('m', [], '2H', 7.59, 7.52), ('m', [], '8H', 7.48, 7.36), ('d', ['4.9Hz'], '1H', 7.16, 7.16), ('s', [], '3H', 2.21, 2.21)] | 15 | 9 | 15 |
10.1039_c7ob02490h | Cc1c(-c2ccccc2)ccnc1-c1ccccc1 | 20 | 20 | [0.1516117 0.33222657 0.32117378 0.39433597] | [0.14802163 0.40781252 0.83068853 0.50625001] | 13C NMR | 100 MHz | CDCl3 | 159.7, 151.0, 146.3, 140.9, 139.8, 129.1, 128.7, 128.5, 128.4, 128.1, 127.9, 127.9, 123.2, 18.0 | null | [(159.7, None, None), (151.0, None, None), (146.3, None, None), (140.9, None, None), (139.8, None, None), (129.1, None, None), (128.7, None, None), (128.5, None, None), (128.4, None, None), (128.1, None, None), (127.9, None, None), (127.9, None, None), (123.2, None, None), (18.0, None, None)] | 18 | 14 | 14 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3ccccc3)c2-c2ccccc2)cc1 | 20 | 20 | [0.1516117 0.57578127 0.26373258 0.68828128] | [0.14691699 0.70468756 0.84836274 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 8.73 (d, J = 5.00 Hz, 1H), 7.34 (d, J = 5.00 Hz, 1H), 7.28-7.25 (m, 2H), 7.22-7.16 (m, 6H), 7.08-7.04 (m, 5H), 6.88 (dd, J = 7.80, 1.50 Hz, 2H) | null | [('d', ['5.00Hz'], '1H', 8.73, 8.73), ('d', ['5.00Hz'], '1H', 7.34, 7.34), ('m', [], '2H', 7.28, 7.25), ('m', [], '6H', 7.22, 7.16), ('m', [], '5H', 7.08, 7.04), ('dd', ['7.80Hz', '1.50Hz'], '2H', 6.88, 6.88)] | 17 | 11 | 17 |
10.1039_c7ob02490h | c1ccc(-c2ccnc(-c3ccccc3)c2-c2ccccc2)cc1 | 20 | 20 | [0.1516117 0.57578127 0.26373258 0.68828128] | [0.14691699 0.70468756 0.84836274 0.82968756] | 13C NMR | 100 MHz | CDCl3 | 158.6, 145.0, 148.2, 140.7, 139.4, 137.7, 134.4, 131.4, 129.9, 129.3, 127.9, 127.7, 127.6, 127.3, 127.3, 126.6, 123.6 | null | [(158.6, None, None), (145.0, None, None), (148.2, None, None), (140.7, None, None), (139.4, None, None), (137.7, None, None), (134.4, None, None), (131.4, None, None), (129.9, None, None), (129.3, None, None), (127.9, None, None), (127.7, None, None), (127.6, None, None), (127.3, None, None), (127.3, None, None), (126... | 23 | 17 | 17 |
10.1039_c7ob02490h | COc1ccc(-c2ccnc(-c3ccccc3)c2)cc1 | 21 | 21 | [0.15133554 0.08994141 0.36342623 0.15498048] | [0.14802163 0.16738283 0.84781045 0.29277345] | 1H NMR | 400 MHz | CDCl3 | 8.70 (dd, J = 5.20, 0.60 Hz, 1H), 8.11-7.97 (m, 2H), 7.89 (dd, J = 1.70, 0.70 Hz, 1H), 7.67-7.64 (m, 2H), 7.50-7.36 (m, 4H), 7.08-6.95 (m, 2H), 3.87 (s, 3H) | null | [('dd', ['5.20Hz', '0.60Hz'], '1H', 8.7, 8.7), ('m', [], '2H', 8.11, 7.97), ('dd', ['1.70Hz', '0.70Hz'], '1H', 7.89, 7.89), ('m', [], '2H', 7.67, 7.64), ('m', [], '4H', 7.5, 7.36), ('m', [], '2H', 7.08, 6.95), ('s', [], '3H', 3.87, 3.87)] | 15 | 9 | 15 |
10.1039_c7ob02490h | COc1ccc(-c2ccnc(-c3ccccc3)c2)cc1 | 21 | 21 | [0.15133554 0.08994141 0.36342623 0.15498048] | [0.14802163 0.16738283 0.84781045 0.29277345] | 13C NMR | 100 MHz | CDCl3 | 160.5, 157.9, 149.9, 148.9, 139.4, 130.6, 129.0, 128.7, 128.3, 127.0, 119.7, 118.3, 114.5, 55.4 | null | [(160.5, None, None), (157.9, None, None), (149.9, None, None), (148.9, None, None), (139.4, None, None), (130.6, None, None), (129.0, None, None), (128.7, None, None), (128.3, None, None), (127.0, None, None), (119.7, None, None), (118.3, None, None), (114.5, None, None), (55.4, None, None)] | 18 | 14 | 14 |
10.1039_c7ob02490h | O=[N+]([O-])c1ccc(-c2ccnc(-c3ccccc3)c2)cc1 | 21 | 21 | [0.1516117 0.3589844 0.37419647 0.44179689] | [0.14802163 0.45390628 0.84946742 0.55234377] | 1H NMR | 400 MHz | CDCl3 | 8.83 (d, J = 5.10 Hz, 1H), 8.43-8.34 (m, 2H), 8.10-8.04 (m, 2H), 7.94 (d, J = 0.90 Hz, 1H), 7.89-7.81 (m, 2H), 7.56-7.46 (m, 4H) | null | [('d', ['5.10Hz'], '1H', 8.83, 8.83), ('m', [], '2H', 8.43, 8.34), ('m', [], '2H', 8.1, 8.04), ('d', ['0.90Hz'], '1H', 7.94, 7.94), ('m', [], '2H', 7.89, 7.81), ('m', [], '4H', 7.56, 7.46)] | 12 | 8 | 12 |
10.1039_c7ob02490h | O=[N+]([O-])c1ccc(-c2ccnc(-c3ccccc3)c2)cc1 | 21 | 21 | [0.1516117 0.3589844 0.37419647 0.44179689] | [0.14802163 0.45390628 0.84946742 0.55234377] | 13C NMR | 100 MHz | CDCl3 | 158.5, 150.3, 148.2, 147.2, 144.8, 138.6, 129.5, 128.9, 128.1, 127.1, 124.4, 120.2, 118.9 | null | [(158.5, None, None), (150.3, None, None), (148.2, None, None), (147.2, None, None), (144.8, None, None), (138.6, None, None), (129.5, None, None), (128.9, None, None), (128.1, None, None), (127.1, None, None), (124.4, None, None), (120.2, None, None), (118.9, None, None)] | 17 | 13 | 13 |
10.1039_c7ob02490h | Fc1ccc(-c2ccnc(-c3ccccc3)c2)cc1 | 21 | 21 | [0.15133554 0.61835942 0.34575201 0.68320318] | [0.14802163 0.71171878 0.84946742 0.83671878] | 1H NMR | 400 MHz | CDCl3 | 8.73 (dd, J = 5.10, 0.60 Hz, 1H), 8.09-7.99 (m, 2H), 7.88 (d, J = 1.00 Hz, 1H), 7.70-7.62 (m, 2H), 7.52-7.38 (m, 4H), 7.23-7.14 (m, 2H) | null | [('dd', ['5.10Hz', '0.60Hz'], '1H', 8.73, 8.73), ('m', [], '2H', 8.09, 7.99), ('d', ['1.00Hz'], '1H', 7.88, 7.88), ('m', [], '2H', 7.7, 7.62), ('m', [], '4H', 7.52, 7.38), ('m', [], '2H', 7.23, 7.14)] | 12 | 8 | 12 |
10.1039_c7ob02490h | Fc1ccc(-c2ccnc(-c3ccccc3)c2)cc1 | 21 | 21 | [0.15133554 0.61835942 0.34575201 0.68320318] | [0.14802163 0.71171878 0.84946742 0.83671878] | 13C NMR | 100 MHz | CDCl3 | 163.4 (d, J = 248 Hz), 158.1, 150.0, 148.3, 139.2, 134.6, 129.1, 128.9 (d, J = 9 Hz), 128.8, 127.0, 120.0, 118.6, 116.0 (d, J = 22 Hz) | null | [(163.4, 'd', 248.0), (158.1, None, None), (150.0, None, None), (148.3, None, None), (139.2, None, None), (134.6, None, None), (129.1, None, None), (128.9, 'd', 9.0), (128.8, None, None), (127.0, None, None), (120.0, None, None), (118.6, None, None), (116.0, 'd', 22.0)] | 17 | 13 | 13 |
10.1039_c7ob02490h | Cc1cc(-c2ccccc2)cc(-c2ccccc2)n1 | 22 | 22 | [0.15133554 0.09262696 0.32144995 0.17187502] | [0.14802163 0.18564453 0.84836274 0.28320314] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 7.20 Hz, 2H), 7.74 (s, 1H), 7.69 (d, J = 7.20 Hz, 2H), 7.53-7.40 (m, 6H), 7.35 (s, 1H), 2.73 (s, 3H) | null | [('d', ['7.20Hz'], '2H', 8.04, 8.04), ('s', [], '1H', 7.74, 7.74), ('d', ['7.20Hz'], '2H', 7.69, 7.69), ('m', [], '6H', 7.53, 7.4), ('s', [], '1H', 7.35, 7.35), ('s', [], '3H', 2.73, 2.73)] | 15 | 9 | 15 |
10.1039_c7ob02490h | Cc1cc(-c2ccccc2)cc(-c2ccccc2)n1 | 22 | 22 | [0.15133554 0.09262696 0.32144995 0.17187502] | [0.14802163 0.18564453 0.84836274 0.28320314] | 13C NMR | 100 MHz | CDCl3 | 158.8, 157.6, 149.6, 139.8, 138.7, 129.0, 128.9, 128.8, 128.7, 127.2, 127.1, 119.8, 116.2, 24.7 | null | [(158.8, None, None), (157.6, None, None), (149.6, None, None), (139.8, None, None), (138.7, None, None), (129.0, None, None), (128.9, None, None), (128.8, None, None), (128.7, None, None), (127.2, None, None), (127.1, None, None), (119.8, None, None), (116.2, None, None), (24.7, None, None)] | 18 | 14 | 14 |
10.1021_acs.organomet.2c00606 | CCN(CC)C(=O)NCC(C)(C)CNC(=O)N(CC)CC | 8 | 7 | [0.12233456 0.09902344 0.28839615 0.17539063] | [0.11475184 0.60664067 0.88313423 0.64570317] | 1H NMR | 300 MHz | CDCl3 | 5.58 (br s, 2H), 3.27 (q, J = 7.1 Hz, 8H), 2.99 (s, 4H), 1.12 (t, J = 7.1 Hz, 12H), 0.83 (s, 6H) | null | [('brs', [], '2H', 5.58, 5.58), ('q', ['7.1Hz'], '8H', 3.27, 3.27), ('s', [], '4H', 2.99, 2.99), ('t', ['7.1Hz'], '12H', 1.12, 1.12), ('s', [], '6H', 0.83, 0.83)] | 32 | 5 | 32 |
10.1021_acs.organomet.2c00606 | CCN(CC)C(=O)NCC(C)(C)CNC(=O)N(CC)CC | 8 | 7 | [0.12233456 0.09902344 0.28839615 0.17539063] | [0.11475184 0.60664067 0.88313423 0.64570317] | 13C NMR | 75 MHz | CDCl3 | 157.9, 46.9, 41.4, 36.7, 23.7, 14.0 | null | [(157.9, None, None), (46.9, None, None), (41.4, None, None), (36.7, None, None), (23.7, None, None), (14.0, None, None)] | 15 | 6 | 6 |
10.1021_acs.organomet.2c00606 | CCN(C(=O)NCC(C)(C)CNC(=O)N(CC)C1CCCCC1)C1CCCCC1 | 8 | 8 | [0.12208181 0.51328127 0.36877299 0.59453128] | [0.11525736 0.5070313 0.8826287 0.6894532 ] | 1H NMR | 300 MHz | CDCl3 | 5.58 (br s, 2H), 3.95 (br m, 2H), 3.17 (q, J = 7.1 Hz, 4H), 3.01 (m, 4H), 1.79-1.67 (m, 8H), 1.62 (m, 2H), 1.34 (m, 8H), 1.15 (t, J = 7.1 Hz, 6H), 1.06 (m, 2H), 0.84 (s, 6H) | null | [('brs', [], '2H', 5.58, 5.58), ('m', [], '2H', 3.95, 3.95), ('q', ['7.1Hz'], '4H', 3.17, 3.17), ('m', [], '4H', 3.01, 3.01), ('m', [], '8H', 1.79, 1.67), ('m', [], '2H', 1.62, 1.62), ('m', [], '8H', 1.34, 1.34), ('t', ['7.1Hz'], '6H', 1.15, 1.15), ('m', [], '2H', 1.06, 1.06), ('s', [], '6H', 0.84, 0.84)] | 44 | 9 | 44 |
10.1021_acs.organomet.2c00606 | CCN(C(=O)NCC(C)(C)CNC(=O)N(CC)C1CCCCC1)C1CCCCC1 | 8 | 8 | [0.12208181 0.51328127 0.36877299 0.59453128] | [0.11525736 0.5070313 0.8826287 0.6894532 ] | 13C NMR | 75 MHz | CDCl3 | 157.9, 77.2, 54.7, 46.9, 36.8, 36.7, 31.6, 26.1, 25.8, 23.7, 16.1 | null | [(157.9, None, None), (77.2, None, None), (54.7, None, None), (46.9, None, None), (36.8, None, None), (36.7, None, None), (31.6, None, None), (26.1, None, None), (25.8, None, None), (23.7, None, None), (16.1, None, None)] | 23 | 10 | 11 |
10.1002_anie.202210201 | c1(-c2ccc(C(=O)O)cc2)ccccc1 | 2 | 2 | [0.15188787 0.11972657 0.2902439 0.16464844] | [0.1488501 0.20488282 0.92900141 0.38652347] | 1H NMR | not_known | DMSO-d6 | 13.02 (s, 1H), 8.04 (d, J = 7.4 Hz, 2H), 7.77 (dd, J = 26.5, 7.1 Hz, 4H), 7.60-7.36 (m, 3H) | null | [('s', [], '1H', 13.02, 13.02), ('d', ['7.4Hz'], '2H', 8.04, 8.04), ('dd', ['26.5Hz', '7.1Hz'], '4H', 7.77, 7.77), ('m', [], '3H', 7.6, 7.36)] | 10 | 6 | 10 |
10.1002_anie.202210201 | c1(-c2ccc(C(=O)O)cc2)ccccc1 | 2 | 2 | [0.15188787 0.11972657 0.2902439 0.16464844] | [0.1488501 0.20488282 0.92900141 0.38652347] | 13C NMR | not_known | DMSO-d6 | 167.6, 144.8, 139.5, 130.4, 130.1, 129.5, 128.8, 127.4, 127.3 | null | [(167.6, None, None), (144.8, None, None), (139.5, None, None), (130.4, None, None), (130.1, None, None), (129.5, None, None), (128.8, None, None), (127.4, None, None), (127.3, None, None)] | 13 | 9 | 9 |
10.1002_anie.202210201 | C(c1ccc(C)cc1)(=O)O | 2 | 2 | [0.15133554 0.39687501 0.2916247 0.44218753] | [0.14912627 0.48242191 0.92900141 0.63945315] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 8.2 Hz, 2H), 7.28 (d, J = 8.0 Hz, 2H), 2.44 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 8.01, 8.01), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('s', [], '3H', 2.44, 2.44)] | 8 | 4 | 7 |
10.1002_anie.202210201 | C(c1ccc(C)cc1)(=O)O | 2 | 2 | [0.15133554 0.39687501 0.2916247 0.44218753] | [0.14912627 0.48242191 0.92900141 0.63945315] | 13C NMR | 100 MHz | CDCl3 | 172.3, 144.7, 130.3, 129.2, 126.6, 21.8 | null | [(172.3, None, None), (144.7, None, None), (130.3, None, None), (129.2, None, None), (126.6, None, None), (21.8, None, None)] | 8 | 6 | 6 |
10.1002_anie.202210201 | C(c1ccc(OC)cc1)(=O)O | 2 | 2 | [0.15105939 0.64609381 0.31206053 0.69453129] | [0.14802163 0.73359379 0.92900141 0.91171881] | 1H NMR | not_known | DMSO-d6 | 12.65 (s, 1H), 7.90 (d, J = 8.7 Hz, 2H), 7.02 (d, J = 8.7 Hz, 2H), 3.83 (s, 3H) | null | [('s', [], '1H', 12.65, 12.65), ('d', ['8.7Hz'], '2H', 7.9, 7.9), ('d', ['8.7Hz'], '2H', 7.02, 7.02), ('s', [], '3H', 3.83, 3.83)] | 8 | 4 | 8 |
10.1002_anie.202210201 | C(c1ccc(OC)cc1)(=O)O | 2 | 2 | [0.15105939 0.64609381 0.31206053 0.69453129] | [0.14802163 0.73359379 0.92900141 0.91171881] | 13C NMR | not_known | DMSO-d6 | 167.5, 163.3, 131.8, 123.4, 114.3, 55.9 | null | [(167.5, None, None), (163.3, None, None), (131.8, None, None), (123.4, None, None), (114.3, None, None), (55.9, None, None)] | 8 | 6 | 6 |
10.1002_anie.202210201 | C(c1ccc(C(C)(C)C)cc1)(=O)O | 3 | 3 | [0.15078323 0.09125977 0.2916247 0.13652345] | [0.14829779 0.17714845 0.93010609 0.33027344] | 1H NMR | not_known | DMSO-d6 | 12.81 (s, 1H), 7.89 (d, J = 8.5 Hz, 2H), 7.52 (d, J = 8.5 Hz, 2H), 1.30 (s, 9H) | null | [('s', [], '1H', 12.81, 12.81), ('d', ['8.5Hz'], '2H', 7.89, 7.89), ('d', ['8.5Hz'], '2H', 7.52, 7.52), ('s', [], '9H', 1.3, 1.3)] | 14 | 4 | 14 |
10.1002_anie.202210201 | C(c1ccc(C(C)(C)C)cc1)(=O)O | 3 | 3 | [0.15078323 0.09125977 0.2916247 0.13652345] | [0.14829779 0.17714845 0.93010609 0.33027344] | 13C NMR | not_known | DMSO-d6 | 167.7, 156.2, 129.7, 128.5, 125.8, 35.2, 31.3 | null | [(167.7, None, None), (156.2, None, None), (129.7, None, None), (128.5, None, None), (125.8, None, None), (35.2, None, None), (31.3, None, None)] | 11 | 7 | 7 |
10.1002_anie.202210201 | O(c1ccc(C(=O)O)cc1)c1ccccc1 | 3 | 3 | [0.1516117 0.34101563 0.30239494 0.38632815] | [0.14802163 0.42734377 0.93010609 0.58125004] | 1H NMR | not_known | DMSO-d6 | 12.88 (s, 1H), 7.98 (d, J = 8.8 Hz, 2H), 7.51-7.42 (m, 2H), 7.25 (t, J = 7.4 Hz, 1H), 7.14 (d, J = 8.6 Hz, 2H), 7.04 (d, J = 8.8 Hz, 2H) | null | [('s', [], '1H', 12.88, 12.88), ('d', ['8.8Hz'], '2H', 7.98, 7.98), ('m', [], '2H', 7.51, 7.42), ('t', ['7.4Hz'], '1H', 7.25, 7.25), ('d', ['8.6Hz'], '2H', 7.14, 7.14), ('d', ['8.8Hz'], '2H', 7.04, 7.04)] | 10 | 6 | 10 |
10.1002_anie.202210201 | O(c1ccc(C(=O)O)cc1)c1ccccc1 | 3 | 3 | [0.1516117 0.34101563 0.30239494 0.38632815] | [0.14802163 0.42734377 0.93010609 0.58125004] | 13C NMR | not_known | DMSO-d6 | 167.2, 161.4, 155.6, 132.1, 130.7, 125.7, 125.1, 120.4, 117.6 | null | [(167.2, None, None), (161.4, None, None), (155.6, None, None), (132.1, None, None), (130.7, None, None), (125.7, None, None), (125.1, None, None), (120.4, None, None), (117.6, None, None)] | 13 | 9 | 9 |
10.1002_anie.202210201 | C(c1ccc(C(=O)O)cc1)(OC)=O | 3 | 3 | [0.15105939 0.59023439 0.32504003 0.63789067] | [0.14802163 0.67734381 0.92789673 0.80390629] | 1H NMR | not_known | DMSO-d6 | 13.39 (s, 1H), 8.08 (s, 4H), 3.91 (s, 3H) | null | [('s', [], '1H', 13.39, 13.39), ('s', [], '4H', 8.08, 8.08), ('s', [], '3H', 3.91, 3.91)] | 8 | 4 | 8 |
10.1002_anie.202210201 | C(c1ccc(C(=O)O)cc1)(OC)=O | 3 | 3 | [0.15105939 0.59023439 0.32504003 0.63789067] | [0.14802163 0.67734381 0.92789673 0.80390629] | 13C NMR | not_known | DMSO-d6 | 167.0, 166.0, 135.2, 133.6, 130.0, 52.9 | null | [(167.0, None, None), (166.0, None, None), (135.2, None, None), (133.6, None, None), (130.0, None, None), (52.9, None, None)] | 9 | 7 | 6 |
10.1002_anie.202210201 | C(c1ccc(F)cc1)(=O)O | 3 | 3 | [0.15133554 0.81406256 0.28113062 0.85937507] | [0.14829779 0.89921878 0.92789673 0.91484378] | 1H NMR | not_known | DMSO-d6 | 13.05 (s, 1H), 8.00 (dd, J = 8.4, 5.7 Hz, 2H), 7.32 (td, J = 8.8, 5.4 Hz, 2H) | null | [('s', [], '1H', 13.05, 13.05), ('dd', ['8.4Hz', '5.7Hz'], '2H', 8.0, 8.0), ('td', ['8.8Hz', '5.4Hz'], '2H', 7.32, 7.32)] | 5 | 3 | 5 |
10.1002_anie.202210201 | C(c1ccc(F)cc1)(=O)O | 3 | 3 | [0.15133554 0.81406256 0.28113062 0.85937507] | [0.14829779 0.89921878 0.92789673 0.91484378] | 13C NMR | not_known | DMSO-d6 | 166.3, 164.9 (d, J = 250.4 Hz), 132.0 (d, J = 9.4 Hz), 127.3 (d, J = 2.4 Hz), 115.5 (d, J = 22.1 Hz) | null | [(166.3, None, None), (164.9, 'd', 250.4), (132.0, 'd', 9.4), (127.3, 'd', 2.4), (115.5, 'd', 22.1)] | 7 | 5 | 5 |
10.1002_anie.202210201 | C(c1ccc(F)cc1)(=O)O | 3 | 3 | [0.15133554 0.81406256 0.28113062 0.85937507] | [0.14829779 0.89921878 0.92789673 0.91484378] | 19F NMR | not_known | DMSO-d6 | -106.9 | null | [(-106.9, None, None)] | 1 | 1 | 1 |
10.1002_anie.202210201 | C(c1ccc(C#N)cc1)(=O)O | 4 | 4 | [0.15105939 0.28671877 0.29134855 0.33046876] | [0.1488501 0.37148439 0.92900141 0.5261719 ] | 1H NMR | not_known | DMSO-d6 | 13.55 (s, 1H), 8.07 (d, J = 8.3 Hz, 2H), 7.96 (d, J = 8.3 Hz, 2H) | null | [('s', [], '1H', 13.55, 13.55), ('d', ['8.3Hz'], '2H', 8.07, 8.07), ('d', ['8.3Hz'], '2H', 7.96, 7.96)] | 5 | 3 | 5 |
10.1002_anie.202210201 | C(c1ccc(C#N)cc1)(=O)O | 4 | 4 | [0.15105939 0.28671877 0.29134855 0.33046876] | [0.1488501 0.37148439 0.92900141 0.5261719 ] | 13C NMR | not_known | DMSO-d6 | 166.5, 135.3, 133.1, 130.4, 118.6, 115.5 | null | [(166.5, None, None), (135.3, None, None), (133.1, None, None), (130.4, None, None), (118.6, None, None), (115.5, None, None)] | 8 | 6 | 6 |
10.1002_anie.202210201 | O=C(O)c1ccccc1 | 4 | 4 | [0.15133554 0.53828129 0.25710473 0.57890628] | [0.14802163 0.62148439 0.92900141 0.7761719 ] | 1H NMR | not_known | DMSO-d6 | 12.99 (s, 1H), 7.99 (d, J = 8.3 Hz, 2H), 7.64 (t, J = 7.4 Hz, 1H), 7.52 (t, J = 7.6 Hz, 2H) | null | [('s', [], '1H', 12.99, 12.99), ('d', ['8.3Hz'], '2H', 7.99, 7.99), ('t', ['7.4Hz'], '1H', 7.64, 7.64), ('t', ['7.6Hz'], '2H', 7.52, 7.52)] | 6 | 4 | 6 |
10.1002_anie.202210201 | O=C(O)c1ccccc1 | 4 | 4 | [0.15133554 0.53828129 0.25710473 0.57890628] | [0.14802163 0.62148439 0.92900141 0.7761719 ] | 13C NMR | not_known | DMSO-d6 | 167.8, 133.3, 131.2, 129.7, 129.0 | null | [(167.8, None, None), (133.3, None, None), (131.2, None, None), (129.7, None, None), (129.0, None, None)] | 7 | 5 | 5 |
10.1002_anie.202210201 | C(c1cccc(OC)c1)(=O)O | 4 | 4 | [0.15078323 0.78593753 0.2546193 0.85000001] | [0.27836902 0.89062507 0.80859575 0.90625007] | 1H NMR | not_known | DMSO-d6 | 13.00 (s, 1H), 7.54 (d, J = 7.6 Hz, 1H), 7.42 (dd, J = 16.2, 8.2 Hz, 2H), 7.18 (dd, J = 8.1, 2.4 Hz, 1H), 3.80 (s, 3H) | null | [('s', [], '1H', 13.0, 13.0), ('d', ['7.6Hz'], '1H', 7.54, 7.54), ('dd', ['16.2Hz', '8.2Hz'], '2H', 7.42, 7.42), ('dd', ['8.1Hz', '2.4Hz'], '1H', 7.18, 7.18), ('s', [], '3H', 3.8, 3.8)] | 8 | 6 | 8 |
10.1002_anie.202210201 | C(c1cccc(OC)c1)(=O)O | 4 | 4 | [0.15078323 0.78593753 0.2546193 0.85000001] | [0.27836902 0.89062507 0.80859575 0.90625007] | 13C NMR | not_known | DMSO-d6 | 167.6, 159.7, 132.6, 130.1, 122.0, 119.3, 114.3, 55.7 | null | [(167.6, None, None), (159.7, None, None), (132.6, None, None), (130.1, None, None), (122.0, None, None), (119.3, None, None), (114.3, None, None), (55.7, None, None)] | 8 | 8 | 8 |
10.1002_anie.202210201 | C(c1cccc(C(=O)O)c1)(OC)=O | 5 | 5 | [0.15105939 0.25820314 0.25489544 0.32226562] | [0.14774547 0.36171876 0.93010609 0.51640628] | 1H NMR | not_known | DMSO-d6 | 13.34 (s, 1H), 8.50 (s, 1H), 8.20 (t, J = 6.5 Hz, 2H), 7.68 (t, J = 7.8 Hz, 1H), 3.90 (s, 3H) | null | [('s', [], '1H', 13.34, 13.34), ('s', [], '1H', 8.5, 8.5), ('t', ['6.5Hz'], '2H', 8.2, 8.2), ('t', ['7.8Hz'], '1H', 7.68, 7.68), ('s', [], '3H', 3.9, 3.9)] | 8 | 6 | 8 |
10.1002_anie.202210201 | C(c1cccc(C(=O)O)c1)(OC)=O | 5 | 5 | [0.15105939 0.25820314 0.25489544 0.32226562] | [0.14774547 0.36171876 0.93010609 0.51640628] | 13C NMR | not_known | DMSO-d6 | 166.4, 165.5, 133.7, 133.2, 131.3, 130.0, 129.7, 129.3, 52.4 | null | [(166.4, None, None), (165.5, None, None), (133.7, None, None), (133.2, None, None), (131.3, None, None), (130.0, None, None), (129.7, None, None), (129.3, None, None), (52.4, None, None)] | 9 | 9 | 9 |
10.1002_anie.202210201 | C(c1cccc(F)c1)(=O)O | 5 | 5 | [0.15078323 0.52812503 0.25489544 0.58906254] | [0.1474693 0.63125001 0.92955375 0.86562501] | 1H NMR | not_known | DMSO-d6 | 13.31 (s, 1H), 7.81 (d, J = 7.6 Hz, 1H), 7.67 (d, J = 9.3 Hz, 1H), 7.58 (q, J = 7.8 Hz, 1H), 7.50 (t, J = 8.4 Hz, 1H) | null | [('s', [], '1H', 13.31, 13.31), ('d', ['7.6Hz'], '1H', 7.81, 7.81), ('d', ['9.3Hz'], '1H', 7.67, 7.67), ('q', ['7.8Hz'], '1H', 7.58, 7.58), ('t', ['8.4Hz'], '1H', 7.5, 7.5)] | 5 | 5 | 5 |
10.1002_anie.202210201 | C(c1cccc(F)c1)(=O)O | 5 | 5 | [0.15078323 0.52812503 0.25489544 0.58906254] | [0.1474693 0.63125001 0.92955375 0.86562501] | 13C NMR | not_known | DMSO-d6 | 166.2, 161.9 (d, J = 244.5 Hz), 133.2 (d, J = 7.3 Hz), 130.7 (d, J = 7.9 Hz), 125.4 (d, J = 2.8 Hz), 119.8 (d, J = 7.9 Hz), 115.7 (d, J = 21.1 Hz) | null | [(166.2, None, None), (161.9, 'd', 244.5), (133.2, 'd', 7.3), (130.7, 'd', 7.9), (125.4, 'd', 2.8), (119.8, 'd', 7.9), (115.7, 'd', 21.1)] | 7 | 7 | 7 |
10.1002_anie.202210201 | C(c1cccc(F)c1)(=O)O | 5 | 5 | [0.15078323 0.52812503 0.25489544 0.58906254] | [0.1474693 0.63125001 0.92955375 0.86562501] | 19F NMR | not_known | DMSO-d6 | -112.6 | null | [(-112.6, None, None)] | 1 | 1 | 1 |
10.1002_anie.202210201 | C(c1ccccc1C)(=O)O | 6 | 6 | [0.15105939 0.0909668 0.25489544 0.13671876] | [0.14774547 0.17695313 0.93010609 0.33046876] | 1H NMR | not_known | DMSO-d6 | 12.81 (s, 1H), 7.82 (d, J = 7.6 Hz, 1H), 7.44 (t, J = 7.3 Hz, 1H), 7.28 (t, J = 8.0 Hz, 2H), 2.52 (s, 3H) | null | [('s', [], '1H', 12.81, 12.81), ('d', ['7.6Hz'], '1H', 7.82, 7.82), ('t', ['7.3Hz'], '1H', 7.44, 7.44), ('t', ['8.0Hz'], '2H', 7.28, 7.28), ('s', [], '3H', 2.52, 2.52)] | 8 | 6 | 8 |
10.1002_anie.202210201 | C(c1ccccc1C)(=O)O | 6 | 6 | [0.15105939 0.0909668 0.25489544 0.13671876] | [0.14774547 0.17695313 0.93010609 0.33046876] | 13C NMR | not_known | DMSO-d6 | 169.1, 139.5, 132.17, 132.0, 130.9, 130.6, 126.3, 21.7 | null | [(169.1, None, None), (139.5, None, None), (132.17, None, None), (132.0, None, None), (130.9, None, None), (130.6, None, None), (126.3, None, None), (21.7, None, None)] | 8 | 8 | 8 |
10.1002_anie.202210201 | C(c1ccccc1OC)(=O)O | 6 | 6 | [0.15078323 0.34121095 0.25682858 0.38652347] | [0.14802163 0.42734377 0.92900141 0.60859379] | 1H NMR | 400 MHz | CDCl3 | 10.93 (s, 1H), 8.14 (s, 1H), 7.56 (s, 1H), 7.13 (d, J = 7.1 Hz, 1H), 7.07 (d, J = 8.4 Hz, 1H), 4.07 (s, 3H) | null | [('s', [], '1H', 10.93, 10.93), ('s', [], '1H', 8.14, 8.14), ('s', [], '1H', 7.56, 7.56), ('d', ['7.1Hz'], '1H', 7.13, 7.13), ('d', ['8.4Hz'], '1H', 7.07, 7.07), ('s', [], '3H', 4.07, 4.07)] | 8 | 6 | 8 |
10.1002_anie.202210201 | C(c1ccccc1OC)(=O)O | 6 | 6 | [0.15078323 0.34121095 0.25682858 0.38652347] | [0.14802163 0.42734377 0.92900141 0.60859379] | 13C NMR | 100 MHz | CDCl3 | 165.8, 158.2, 135.1, 133.7, 122.1, 117.6, 111.7, 56.7 | null | [(165.8, None, None), (158.2, None, None), (135.1, None, None), (133.7, None, None), (122.1, None, None), (117.6, None, None), (111.7, None, None), (56.7, None, None)] | 8 | 8 | 8 |
10.1002_anie.202210201 | C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(=O)O | 6 | 6 | [0.15078323 0.62109375 0.27229351 0.68203126] | [0.14857395 0.72343753 0.92844907 0.85000001] | 1H NMR | 400 MHz | CDCl3 | 8.00 (s, 2H), 7.70 (s, 1H), 1.37 (s, 18H) | null | [('s', [], '2H', 8.0, 8.0), ('s', [], '1H', 7.7, 7.7), ('s', [], '18H', 1.37, 1.37)] | 22 | 4 | 21 |
10.1002_anie.202210201 | C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(=O)O | 6 | 6 | [0.15078323 0.62109375 0.27229351 0.68203126] | [0.14857395 0.72343753 0.92844907 0.85000001] | 13C NMR | 100 MHz | CDCl3 | 173.2, 151.2, 128.7, 128.1, 124.5, 35.0, 31.4 | null | [(173.2, None, None), (151.2, None, None), (128.7, None, None), (128.1, None, None), (124.5, None, None), (35.0, None, None), (31.4, None, None)] | 15 | 7 | 7 |
10.1002_anie.202210201 | c1(-c2cc(-c3ccccc3)cc(C(=O)O)c2)ccccc1 | 7 | 7 | [0.1516117 0.09277345 0.26456104 0.15468751] | [0.14719315 0.19570314 0.92900141 0.34960941] | 1H NMR | not_known | DMSO-d6 | 13.26 (s, 1H), 8.16 (d, J = 11.8 Hz, 3H), 7.82 (d, J = 7.4 Hz, 4H), 7.53 (t, J = 7.5 Hz, 4H), 7.44 (t, J = 7.3 Hz, 2H) | null | [('s', [], '1H', 13.26, 13.26), ('d', ['11.8Hz'], '3H', 8.16, 8.16), ('d', ['7.4Hz'], '4H', 7.82, 7.82), ('t', ['7.5Hz'], '4H', 7.53, 7.53), ('t', ['7.3Hz'], '2H', 7.44, 7.44)] | 14 | 6 | 14 |
10.1002_anie.202210201 | c1(-c2cc(-c3ccccc3)cc(C(=O)O)c2)ccccc1 | 7 | 7 | [0.1516117 0.09277345 0.26456104 0.15468751] | [0.14719315 0.19570314 0.92900141 0.34960941] | 13C NMR | not_known | DMSO-d6 | 167.6, 141.8, 139.7, 132.7, 129.9, 129.5, 128.5, 127.5, 126.9 | null | [(167.6, None, None), (141.8, None, None), (139.7, None, None), (132.7, None, None), (129.9, None, None), (129.5, None, None), (128.5, None, None), (127.5, None, None), (126.9, None, None)] | 19 | 9 | 9 |
10.1002_anie.202210201 | C(c1cc(C)cc(C)c1)(=O)O | 7 | 7 | [0.15105939 0.36132816 0.27284583 0.42265628] | [0.14857395 0.46484379 0.931763 0.58984379] | 1H NMR | not_known | DMSO-d6 | 12.76 (s, 1H), 7.53 (s, 2H), 7.20 (s, 1H), 2.29 (s, 6H) | null | [('s', [], '1H', 12.76, 12.76), ('s', [], '2H', 7.53, 7.53), ('s', [], '1H', 7.2, 7.2), ('s', [], '6H', 2.29, 2.29)] | 10 | 4 | 10 |
10.1002_anie.202210201 | C(c1cc(C)cc(C)c1)(=O)O | 7 | 7 | [0.15105939 0.36132816 0.27284583 0.42265628] | [0.14857395 0.46484379 0.931763 0.58984379] | 13C NMR | not_known | DMSO-d6 | 167.9, 138.1, 134.6, 131.1, 127.4, 21.1 | null | [(167.9, None, None), (138.1, None, None), (134.6, None, None), (131.1, None, None), (127.4, None, None), (21.1, None, None)] | 9 | 6 | 6 |
10.1002_anie.202210201 | C(c1cc(OC)cc(OC)c1)(=O)O | 7 | 7 | [0.1516117 0.60078129 0.31261285 0.66484378] | [0.14829779 0.70546876 0.93010609 0.85625003] | 1H NMR | not_known | DMSO-d6 | 13.06 (s, 1H), 7.10 (d, J = 2.4 Hz, 2H), 6.75 (t, J = 2.3 Hz, 1H), 3.81 (s, 6H) | null | [('s', [], '1H', 13.06, 13.06), ('d', ['2.4Hz'], '2H', 7.1, 7.1), ('t', ['2.3Hz'], '1H', 6.75, 6.75), ('s', [], '6H', 3.81, 3.81)] | 10 | 4 | 10 |
10.1002_anie.202210201 | C(c1cc(OC)cc(OC)c1)(=O)O | 7 | 7 | [0.1516117 0.60078129 0.31261285 0.66484378] | [0.14829779 0.70546876 0.93010609 0.85625003] | 13C NMR | not_known | DMSO-d6 | 167.5, 160.8, 133.3, 107.3, 105.3, 55.8 | null | [(167.5, None, None), (160.8, None, None), (133.3, None, None), (107.3, None, None), (105.3, None, None), (55.8, None, None)] | 9 | 6 | 6 |
10.1002_anie.202210201 | O=C(O)c1ccsc1 | 8 | 8 | [0.15078323 0.6171875 0.23528812 0.66718754] | [0.14829779 0.70546876 0.92789673 0.85937507] | 1H NMR | not_known | DMSO-d6 | 12.72 (s, 1H), 8.26 (s, 1H), 7.68-7.56 (m, 1H), 7.43 (d, J = 4.7 Hz, 1H) | null | [('s', [], '1H', 12.72, 12.72), ('s', [], '1H', 8.26, 8.26), ('m', [], '1H', 7.68, 7.56), ('d', ['4.7Hz'], '1H', 7.43, 7.43)] | 4 | 4 | 4 |
10.1002_anie.202210201 | O=C(O)c1ccsc1 | 8 | 8 | [0.15078323 0.6171875 0.23528812 0.66718754] | [0.14829779 0.70546876 0.92789673 0.85937507] | 13C NMR | not_known | DMSO-d6 | 164.0, 134.8, 133.8, 128.2, 127.7 | null | [(164.0, None, None), (134.8, None, None), (133.8, None, None), (128.2, None, None), (127.7, None, None)] | 5 | 5 | 5 |
10.1002_anie.202210201 | C(c1ccc2ccsc2c1)(=O)O | 9 | 9 | [0.15188787 0.09140625 0.2916247 0.13515626] | [0.14802163 0.17675783 0.92900141 0.33105469] | 1H NMR | not_known | DMSO-d6 | 13.00 (s, 1H), 8.65 (s, 1H), 8.06-7.92 (m, 3H), 7.57 (d, J = 5.4 Hz, 1H) | null | [('s', [], '1H', 13.0, 13.0), ('s', [], '1H', 8.65, 8.65), ('m', [], '3H', 8.06, 7.92), ('d', ['5.4Hz'], '1H', 7.57, 7.57)] | 6 | 6 | 6 |
10.1002_anie.202210201 | C(c1ccc2ccsc2c1)(=O)O | 9 | 9 | [0.15188787 0.09140625 0.2916247 0.13515626] | [0.14802163 0.17675783 0.92900141 0.33105469] | 13C NMR | not_known | DMSO-d6 | 167.9, 143.1, 139.5, 132.2, 127.1, 125.4, 125.0, 124.4, 124.0 | null | [(167.9, None, None), (143.1, None, None), (139.5, None, None), (132.2, None, None), (127.1, None, None), (125.4, None, None), (125.0, None, None), (124.4, None, None), (124.0, None, None)] | 9 | 9 | 9 |
10.1002_anie.202210201 | C(c1ccc2occc2c1)(=O)O | 9 | 9 | [0.1516117 0.34296876 0.29217701 0.38515626] | [0.14912627 0.42734377 0.92789673 0.58125004] | 1H NMR | not_known | DMSO-d6 | 12.91 (s, 1H), 8.33 (s, 1H), 8.12 (d, J = 2.1 Hz, 1H), 7.95 (d, J = 8.6 Hz, 1H), 7.71 (d, J = 8.6 Hz, 1H), 7.11 (s, 1H) | null | [('s', [], '1H', 12.91, 12.91), ('s', [], '1H', 8.33, 8.33), ('d', ['2.1Hz'], '1H', 8.12, 8.12), ('d', ['8.6Hz'], '1H', 7.95, 7.95), ('d', ['8.6Hz'], '1H', 7.71, 7.71), ('s', [], '1H', 7.11, 7.11)] | 6 | 6 | 6 |
10.1002_anie.202210201 | C(c1ccc2occc2c1)(=O)O | 9 | 9 | [0.1516117 0.34296876 0.29217701 0.38515626] | [0.14912627 0.42734377 0.92789673 0.58125004] | 13C NMR | not_known | DMSO-d6 | 167.9, 157.1, 147.9, 127.8, 126.2, 123.9, 111.7, 107.8 | null | [(167.9, None, None), (157.1, None, None), (147.9, None, None), (127.8, None, None), (126.2, None, None), (123.9, None, None), (111.7, None, None), (107.8, None, None)] | 9 | 9 | 8 |
10.1002_anie.202210201 | C(c1ccc2c(c1)OCO2)(=O)O | 9 | 9 | [0.15216403 0.5933594 0.29190087 0.63476562] | [0.14719315 0.67656253 0.92900141 0.83125004] | 1H NMR | not_known | DMSO-d6 | 12.74 (s, 1H), 7.55 (d, J = 8.1 Hz, 1H), 7.35 (s, 1H), 6.95 (d, J = 8.1 Hz, 1H), 6.10 (s, 2H) | null | [('s', [], '1H', 12.74, 12.74), ('d', ['8.1Hz'], '1H', 7.55, 7.55), ('s', [], '1H', 7.35, 7.35), ('d', ['8.1Hz'], '1H', 6.95, 6.95), ('s', [], '2H', 6.1, 6.1)] | 6 | 5 | 6 |
10.1002_anie.202210201 | C(c1ccc2c(c1)OCO2)(=O)O | 9 | 9 | [0.15216403 0.5933594 0.29190087 0.63476562] | [0.14719315 0.67656253 0.92900141 0.83125004] | 13C NMR | not_known | DMSO-d6 | 167.1, 151.5, 147.9, 125.4, 125.1, 109.2, 108.4, 102.3 | null | [(167.1, None, None), (151.5, None, None), (147.9, None, None), (125.4, None, None), (125.1, None, None), (109.2, None, None), (108.4, None, None), (102.3, None, None)] | 8 | 8 | 8 |
10.1002_anie.202210201 | C(c1ccc2oc3ccccc3c2c1)(=O)O | 9 | 10 | [0.15105939 0.84453128 0.31675524 0.90234382] | [0.14857395 0.12177735 0.92955375 0.30390628] | 1H NMR | not_known | DMSO-d6 | 13.05 (s, 1H), 8.79 (s, 1H), 8.30 (d, J = 7.6 Hz, 1H), 8.14 (d, J = 8.6 Hz, 1H), 7.77 (dd, J = 17.5, 8.4 Hz, 2H), 7.58 (t, J = 7.5 Hz, 1H), 7.45 (t, J = 7.5 Hz, 1H) | null | [('s', [], '1H', 13.05, 13.05), ('s', [], '1H', 8.79, 8.79), ('d', ['7.6Hz'], '1H', 8.3, 8.3), ('d', ['8.6Hz'], '1H', 8.14, 8.14), ('dd', ['17.5Hz', '8.4Hz'], '2H', 7.77, 7.77), ('t', ['7.5Hz'], '1H', 7.58, 7.58), ('t', ['7.5Hz'], '1H', 7.45, 7.45)] | 8 | 8 | 8 |
10.1002_anie.202210201 | C(c1ccc2oc3ccccc3c2c1)(=O)O | 9 | 10 | [0.15105939 0.84453128 0.31675524 0.90234382] | [0.14857395 0.12177735 0.92955375 0.30390628] | 13C NMR | not_known | DMSO-d6 | 167.7, 158.4, 156.5, 129.5, 128.7, 126.5, 124.3, 124.1, 123.5, 122.2, 112.3, 112.1 | null | [(167.7, None, None), (158.4, None, None), (156.5, None, None), (129.5, None, None), (128.7, None, None), (126.5, None, None), (124.3, None, None), (124.1, None, None), (123.5, None, None), (122.2, None, None), (112.3, None, None), (112.1, None, None)] | 13 | 13 | 12 |
10.1002_anie.202210201 | C(c1ccc2sc3ccccc3c2c1)(=O)O | 10 | 10 | [0.15050707 0.31601565 0.31675524 0.3746094 ] | [0.1488501 0.41718751 0.92900141 0.57187502] | 1H NMR | not_known | DMSO-d6 | 13.16 (s, 1H), 8.93 (s, 1H), 8.51 (d, J = 6.6 Hz, 1H), 8.13 (dd, J = 32.2, 7.4 Hz, 3H), 7.58 (s, 2H) | null | [('s', [], '1H', 13.16, 13.16), ('s', [], '1H', 8.93, 8.93), ('d', ['6.6Hz'], '1H', 8.51, 8.51), ('dd', ['32.2Hz', '7.4Hz'], '3H', 8.13, 8.13), ('s', [], '2H', 7.58, 7.58)] | 8 | 8 | 8 |
10.1002_anie.202210201 | C(c1ccc2sc3ccccc3c2c1)(=O)O | 10 | 10 | [0.15050707 0.31601565 0.31675524 0.3746094 ] | [0.1488501 0.41718751 0.92900141 0.57187502] | 13C NMR | not_known | DMSO-d6 | 167.9, 143.7, 139.4, 135.5, 135.0, 128.1, 127.9, 125.6, 123.7, 123.6, 123.5, 122.9 | null | [(167.9, None, None), (143.7, None, None), (139.4, None, None), (135.5, None, None), (135.0, None, None), (128.1, None, None), (127.9, None, None), (125.6, None, None), (123.7, None, None), (123.6, None, None), (123.5, None, None), (122.9, None, None)] | 13 | 13 | 12 |
10.1002_anie.202210201 | C(c1cccc2ccccc12)(=O)O | 10 | 10 | [0.15133554 0.58593754 0.25517161 0.64218756] | [0.14802163 0.68671879 0.92900141 0.86796878] | 1H NMR | not_known | DMSO-d6 | 13.18 (s, 1H), 8.91 (d, J = 8.5 Hz, 1H), 8.18 (t, J = 6.6 Hz, 2H), 8.03 (d, J = 8.0 Hz, 1H), 7.70-7.57 (m, 3H) | null | [('s', [], '1H', 13.18, 13.18), ('d', ['8.5Hz'], '1H', 8.91, 8.91), ('t', ['6.6Hz'], '2H', 8.18, 8.18), ('d', ['8.0Hz'], '1H', 8.03, 8.03), ('m', [], '3H', 7.7, 7.57)] | 8 | 8 | 8 |
10.1002_anie.202210201 | C(c1cccc2ccccc12)(=O)O | 10 | 10 | [0.15133554 0.58593754 0.25517161 0.64218756] | [0.14802163 0.68671879 0.92900141 0.86796878] | 13C NMR | not_known | DMSO-d6 | 168.6, 133.4, 132.9, 130.7, 129.8, 128.6, 127.7, 127.5, 126.1, 125.5, 124.8 | null | [(168.6, None, None), (133.4, None, None), (132.9, None, None), (130.7, None, None), (129.8, None, None), (128.6, None, None), (127.7, None, None), (127.5, None, None), (126.1, None, None), (125.5, None, None), (124.8, None, None)] | 11 | 11 | 11 |
10.1002_anie.202210201 | C(c1ccc2ccccc2c1)(=O)O | 11 | 11 | [0.15105939 0.09423829 0.29521478 0.13330079] | [0.14802163 0.17714845 0.92900141 0.35878908] | 1H NMR | not_known | DMSO-d6 | 13.11 (s, 1H), 8.62 (s, 1H), 8.13 (d, J = 8.0 Hz, 1H), 8.09-7.93 (m, 3H), 7.72-7.57 (m, 2H) | null | [('s', [], '1H', 13.11, 13.11), ('s', [], '1H', 8.62, 8.62), ('d', ['8.0Hz'], '1H', 8.13, 8.13), ('m', [], '3H', 8.09, 7.93), ('m', [], '2H', 7.72, 7.57)] | 8 | 8 | 8 |
10.1002_anie.202210201 | C(c1ccc2ccccc2c1)(=O)O | 11 | 11 | [0.15105939 0.09423829 0.29521478 0.13330079] | [0.14802163 0.17714845 0.92900141 0.35878908] | 13C NMR | not_known | DMSO-d6 | 167.9, 135.4, 132.6, 131.0, 129.7, 128.8, 128.6, 128.5, 128.1, 127.3, 125.6 | null | [(167.9, None, None), (135.4, None, None), (132.6, None, None), (131.0, None, None), (129.7, None, None), (128.8, None, None), (128.6, None, None), (128.5, None, None), (128.1, None, None), (127.3, None, None), (125.6, None, None)] | 11 | 11 | 11 |
10.1002_anie.202210201 | C(c1cc2ccccc2c2ccccc12)(=O)O | 11 | 11 | [0.15078323 0.3681641 0.27256968 0.43515627] | [0.14857395 0.47343753 0.92844907 0.65468751] | 1H NMR | not_known | DMSO-d6 | 13.30 (s, 1H), 8.95-8.81 (m, 3H), 8.56 (s, 1H), 8.16 (d, J = 7.6 Hz, 1H), 7.81 (t, J = 7.1 Hz, 1H), 7.77-7.68 (m, 3H) | null | [('s', [], '1H', 13.3, 13.3), ('m', [], '3H', 8.95, 8.81), ('s', [], '1H', 8.56, 8.56), ('d', ['7.6Hz'], '1H', 8.16, 8.16), ('t', ['7.1Hz'], '1H', 7.81, 7.81), ('m', [], '3H', 7.77, 7.68)] | 10 | 10 | 10 |
10.1002_anie.202210201 | C(c1cc2ccccc2c2ccccc12)(=O)O | 11 | 11 | [0.15078323 0.3681641 0.27256968 0.43515627] | [0.14857395 0.47343753 0.92844907 0.65468751] | 13C NMR | not_known | DMSO-d6 | 168.7, 131.5, 131.3, 130.2, 129.9, 129.7, 129.1, 128.5, 127.4, 127.3, 127.0, 126.9, 126.3, 123.3, 122.8 | null | [(168.7, None, None), (131.5, None, None), (131.3, None, None), (130.2, None, None), (129.9, None, None), (129.7, None, None), (129.1, None, None), (128.5, None, None), (127.4, None, None), (127.3, None, None), (127.0, None, None), (126.9, None, None), (126.3, None, None), (123.3, None, None), (122.8, None, None)] | 15 | 15 | 15 |
10.1002_anie.202210201 | c1(-c2ccc(CC(=O)O)cc2)ccccc1 | 11 | 11 | [0.15188787 0.66796882 0.31206053 0.70859381] | [0.14802163 0.75117192 0.92900141 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.54 (m, 4H), 7.43 (t, J = 7.5 Hz, 2H), 7.38-7.30 (m, 3H), 3.70 (s, 2H) | null | [('m', [], '4H', 7.61, 7.54), ('t', ['7.5Hz'], '2H', 7.43, 7.43), ('m', [], '3H', 7.38, 7.3), ('s', [], '2H', 3.7, 3.7)] | 12 | 7 | 11 |
10.1002_anie.202210201 | c1(-c2ccc(CC(=O)O)cc2)ccccc1 | 11 | 11 | [0.15188787 0.66796882 0.31206053 0.70859381] | [0.14802163 0.75117192 0.92900141 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 177.4, 140.7, 140.4, 132.3, 129.8, 128.8, 127.4, 127.3, 127.1, 40.6 | null | [(177.4, None, None), (140.7, None, None), (140.4, None, None), (132.3, None, None), (129.8, None, None), (128.8, None, None), (127.4, None, None), (127.3, None, None), (127.1, None, None), (40.6, None, None)] | 14 | 10 | 10 |
10.1002_anie.202210201 | C(Cc1ccc(C)cc1)(=O)O | 12 | 12 | [0.15133554 0.09326173 0.31592676 0.13369141] | [0.14774547 0.17685547 0.92789673 0.31914065] | 1H NMR | not_known | DMSO-d6 | 12.27 (s, 1H), 7.17-7.08 (m, 4H), 3.50 (s, 2H), 2.27 (s, 3H) | null | [('s', [], '1H', 12.27, 12.27), ('m', [], '4H', 7.17, 7.08), ('s', [], '2H', 3.5, 3.5), ('s', [], '3H', 2.27, 2.27)] | 10 | 5 | 10 |
10.1002_anie.202210201 | C(Cc1ccc(C)cc1)(=O)O | 12 | 12 | [0.15133554 0.09326173 0.31592676 0.13369141] | [0.14774547 0.17685547 0.92789673 0.31914065] | 13C NMR | not_known | DMSO-d6 | 173.3, 136.0, 132.4, 129.7, 129.3, 40.8, 21.1 | null | [(173.3, None, None), (136.0, None, None), (132.4, None, None), (129.7, None, None), (129.3, None, None), (40.8, None, None), (21.1, None, None)] | 9 | 7 | 7 |
10.1002_anie.202210201 | O=C(O)Cc1ccc2ccccc2c1 | 12 | 12 | [0.15133554 0.31855469 0.31675524 0.35371094] | [0.14802163 0.3994141 0.92900141 0.55390629] | 1H NMR | not_known | DMSO-d6 | 12.43 (s, 1H), 7.88 (t, J = 8.7 Hz, 3H), 7.78 (s, 1H), 7.54-7.41 (m, 3H), 3.76 (s, 2H) | null | [('s', [], '1H', 12.43, 12.43), ('t', ['8.7Hz'], '3H', 7.88, 7.88), ('s', [], '1H', 7.78, 7.78), ('m', [], '3H', 7.54, 7.41), ('s', [], '2H', 3.76, 3.76)] | 10 | 9 | 10 |
10.1002_anie.202210201 | O=C(O)Cc1ccc2ccccc2c1 | 12 | 12 | [0.15133554 0.31855469 0.31675524 0.35371094] | [0.14802163 0.3994141 0.92900141 0.55390629] | 13C NMR | not_known | DMSO-d6 | 173.2, 133.4, 133.2, 132.3, 128.4, 128.2, 128.1, 127.9, 127.8, 126.6, 126.1, 41.3 | null | [(173.2, None, None), (133.4, None, None), (133.2, None, None), (132.3, None, None), (128.4, None, None), (128.2, None, None), (128.1, None, None), (127.9, None, None), (127.8, None, None), (126.6, None, None), (126.1, None, None), (41.3, None, None)] | 12 | 12 | 12 |
10.1002_anie.202210201 | O=C(O)[C@@H]1CCCCC1 | 12 | 12 | [0.1516117 0.56640629 0.25489544 0.60546879] | [0.1488501 0.64921878 0.92900141 0.80390629] | 1H NMR | not_known | DMSO-d6 | 11.96 (s, 1H), 2.16 (ddd, J = 10.5, 7.1, 3.5 Hz, 1H), 1.87-1.72 (m, 2H), 1.70-1.50 (m, 3H), 1.25 (ddt, J = 43.8, 20.5, 11.4 Hz, 5H) | null | [('s', [], '1H', 11.96, 11.96), ('ddd', ['10.5Hz', '7.1Hz', '3.5Hz'], '1H', 2.16, 2.16), ('m', [], '2H', 1.87, 1.72), ('m', [], '3H', 1.7, 1.5), ('ddt', ['43.8Hz', '20.5Hz', '11.4Hz'], '5H', 1.25, 1.25)] | 12 | 5 | 12 |
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