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_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1cc2ccccc2o1 | 42 | 42 | [0.57330763 0.64296876 0.84615348 0.70156251] | [0.14802163 0.74531254 0.84946742 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.68 (d, J = 7.8 Hz, 1H), 7.59 (dd, J = 8.4, 0.7 Hz, 1H), 7.52 (d, J = 0.9 Hz, 1H), 7.46-7.42 (m, 1H), 7.33-7.27 (m, 1H), 4.38 (t, J = 6.7 Hz, 2H), 3.82 (q, J = 7.0 Hz, 6H), 1.86-1.76 (m, 2H), 1.56-1.46 (m, 4H), 1.23 (t, J = 7.0 Hz, 9H), 0.70-0.65 (m, 2H) | null | [('d', ['7.8Hz'], '1H', 7.68, 7.68), ('dd', ['8.4Hz', '0.7Hz'], '1H', 7.59, 7.59), ('d', ['0.9Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 7.46, 7.42), ('m', [], '1H', 7.33, 7.27), ('t', ['6.7Hz'], '2H', 4.38, 4.38), ('q', ['7.0Hz'], '6H', 3.82, 3.82), ('m', [], '2H', 1.86, 1.76), ('m', [], '4H', 1.56, 1.46), ('t', ['7.0Hz... | 30 | 12 | 30 |
10.1039_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1cc2ccccc2o1 | 42 | 42 | [0.57330763 0.64296876 0.84615348 0.70156251] | [0.14802163 0.74531254 0.84946742 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 159.8, 155.8, 145.8, 127.6, 127.1, 123.8, 122.9, 113.8, 112.4, 65.6, 58.4, 29.4, 28.5, 22.7, 18.4, 10.5 | null | [(159.8, None, None), (155.8, None, None), (145.8, None, None), (127.6, None, None), (127.1, None, None), (123.8, None, None), (122.9, None, None), (113.8, None, None), (112.4, None, None), (65.6, None, None), (58.4, None, None), (29.4, None, None), (28.5, None, None), (22.7, None, None), (18.4, None, None), (10.5, Non... | 20 | 16 | 16 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccc2c(C)cc(=O)oc2c1)(OCC)(OCC)OCC | 43 | 43 | [0.5434824 0.29433595 0.84063029 0.34824221] | [0.1474693 0.37050783 0.84891508 0.51406251] | 1H NMR | 400 MHz | CDCl3 | 7.46 (d, J = 8.8 Hz, 1H), 6.82 (d, J = 8.9 Hz, 1H), 6.77 (s, 1H), 6.10 (s, 1H), 3.99 (t, J = 6.5 Hz, 2H), 3.80 (q, J = 7.0 Hz, 6H), 2.37 (s, 3H), 1.83-1.74 (m, 2H), 1.51-1.36 (m, 6H), 1.21 (t, J = 7.0 Hz, 9H), 0.68-0.58 (m, 2H) | null | [('d', ['8.8Hz'], '1H', 7.46, 7.46), ('d', ['8.9Hz'], '1H', 6.82, 6.82), ('s', [], '1H', 6.77, 6.77), ('s', [], '1H', 6.1, 6.1), ('t', ['6.5Hz'], '2H', 3.99, 3.99), ('q', ['7.0Hz'], '6H', 3.8, 3.8), ('s', [], '3H', 2.37, 2.37), ('m', [], '2H', 1.83, 1.74), ('m', [], '6H', 1.51, 1.36), ('t', ['7.0Hz'], '9H', 1.21, 1.21)... | 34 | 13 | 34 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccc2c(C)cc(=O)oc2c1)(OCC)(OCC)OCC | 43 | 43 | [0.5434824 0.29433595 0.84063029 0.34824221] | [0.1474693 0.37050783 0.84891508 0.51406251] | 13C NMR | 101 MHz | CDCl3 | 162.3, 161.4, 155.4, 152.7, 125.6, 113.5, 112.8, 111.9, 101.4, 68.7, 58.4, 32.9, 29.0, 25.7, 22.8, 18.8, 18.4, 10.5 | null | [(162.3, None, None), (161.4, None, None), (155.4, None, None), (152.7, None, None), (125.6, None, None), (113.5, None, None), (112.8, None, None), (111.9, None, None), (101.4, None, None), (68.7, None, None), (58.4, None, None), (32.9, None, None), (29.0, None, None), (25.7, None, None), (22.8, None, None), (18.8, Non... | 22 | 18 | 18 |
10.1039_c8sc03730b | [Si](CCCCCCBr)(OCC)(OCC)OCC | 44 | 43 | [0.15409714 0.34589844 0.36066463 0.36621097] | [0.14802163 0.81875001 0.84946742 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 3.80 (q, J = 7.0 Hz, 6H), 3.39 (t, J = 6.9 Hz, 2H), 1.89-1.79 (m, 2H), 1.50-1.31 (m, 6H), 1.21 (t, J = 7.0 Hz, 9H), 0.66-0.56 (m, 2H) | null | [('q', ['7.0Hz'], '6H', 3.8, 3.8), ('t', ['6.9Hz'], '2H', 3.39, 3.39), ('m', [], '2H', 1.89, 1.79), ('m', [], '6H', 1.5, 1.31), ('t', ['7.0Hz'], '9H', 1.21, 1.21), ('m', [], '2H', 0.66, 0.56)] | 27 | 8 | 27 |
10.1039_c8sc03730b | [Si](CCCCCCBr)(OCC)(OCC)OCC | 44 | 43 | [0.15409714 0.34589844 0.36066463 0.36621097] | [0.14802163 0.81875001 0.84946742 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 58.4, 34.1, 32.8, 32.3, 27.9, 22.7, 18.4, 10.4 | null | [(58.4, None, None), (34.1, None, None), (32.8, None, None), (32.3, None, None), (27.9, None, None), (22.7, None, None), (18.4, None, None), (10.4, None, None)] | 12 | 8 | 8 |
10.1039_c8sc03730b | [Si](CCCCCCN1C(=O)c2ccccc2C1=O)(OCC)(OCC)OCC | 44 | 44 | [0.57551694 0.32265626 0.84283955 0.38515626] | [0.14802163 0.42578129 0.84836274 0.56953129] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.79 (m, 2H), 7.72-7.66 (m, 2H), 3.79 (q, J = 7.0 Hz, 6H), 3.68-3.62 (m, 2H), 1.69-1.59 (m, 2H), 1.43-1.28 (m, 6H), 1.20 (t, J = 7.0 Hz, 9H), 0.61-0.56 (m, 2H) | null | [('m', [], '2H', 7.84, 7.79), ('m', [], '2H', 7.72, 7.66), ('q', ['7.0Hz'], '6H', 3.79, 3.79), ('m', [], '2H', 3.68, 3.62), ('m', [], '2H', 1.69, 1.59), ('m', [], '6H', 1.43, 1.28), ('t', ['7.0Hz'], '9H', 1.2, 1.2), ('m', [], '2H', 0.61, 0.56)] | 31 | 10 | 31 |
10.1039_c8sc03730b | [Si](CCCCCCN1C(=O)c2ccccc2C1=O)(OCC)(OCC)OCC | 44 | 44 | [0.57551694 0.32265626 0.84283955 0.38515626] | [0.14802163 0.42578129 0.84836274 0.56953129] | 13C NMR | 101 MHz | CDCl3 | 168.5, 133.9, 132.3, 123.2, 58.4, 38.2, 32.8, 28.7, 26.7, 22.8, 18.4, 10.5 | null | [(168.5, None, None), (133.9, None, None), (132.3, None, None), (123.2, None, None), (58.4, None, None), (38.2, None, None), (32.8, None, None), (28.7, None, None), (26.7, None, None), (22.8, None, None), (18.4, None, None), (10.5, None, None)] | 20 | 12 | 12 |
10.1039_c8sc03730b | COC1C=CC(OCCCCCC[Si](OCC)(OCC)OCC)=CC=1 | 44 | 44 | [0.54790096 0.75859378 0.84283955 0.79843756] | [0.14857395 0.83828126 0.84891508 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 6.86-6.79 (m, 4H), 3.89 (t, J = 6.6 Hz, 2H), 3.82 (q, J = 7.0 Hz, 6H), 3.76 (s, 3H), 1.79-1.70 (m, 2H), 1.50-1.36 (m, 6H), 1.23 (t, J = 7.0 Hz, 9H), 0.68-0.60 (m, 2H) | null | [('m', [], '4H', 6.86, 6.79), ('t', ['6.6Hz'], '2H', 3.89, 3.89), ('q', ['7.0Hz'], '6H', 3.82, 3.82), ('s', [], '3H', 3.76, 3.76), ('m', [], '2H', 1.79, 1.7), ('m', [], '6H', 1.5, 1.36), ('t', ['7.0Hz'], '9H', 1.23, 1.23), ('m', [], '2H', 0.68, 0.6)] | 34 | 11 | 34 |
10.1039_c8sc03730b | COC1C=CC(OCCCCCC[Si](OCC)(OCC)OCC)=CC=1 | 44 | 44 | [0.54790096 0.75859378 0.84283955 0.79843756] | [0.14857395 0.83828126 0.84891508 0.88828131] | 13C NMR | 101 MHz | CDCl3 | 153.8, 153.4, 115.5, 114.7, 68.8, 58.4, 55.9, 33.0, 29.4, 25.8, 22.9, 18.5, 10.5 | null | [(153.8, None, None), (153.4, None, None), (115.5, None, None), (114.7, None, None), (68.8, None, None), (58.4, None, None), (55.9, None, None), (33.0, None, None), (29.4, None, None), (25.8, None, None), (22.9, None, None), (18.5, None, None), (10.5, None, None)] | 19 | 13 | 13 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccc(C(C)(C)C)cc1)(OCC)(OCC)OCC | 45 | 45 | [0.55231953 0.36718754 0.84173492 0.41015629] | [0.14802163 0.44375001 0.85499062 0.58750002] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.27 (m, 2H), 6.86-6.81 (m, 2H), 3.93 (t, J = 6.5 Hz, 2H), 3.82 (q, J = 7.0 Hz, 6H), 1.81-1.72 (m, 2H), 1.51-1.36 (m, 6H), 1.30 (s, 9H), 1.23 (t, J = 7.0 Hz, 9H), 0.68-0.61 (m, 2H) | null | [('m', [], '2H', 7.32, 7.27), ('m', [], '2H', 6.86, 6.81), ('t', ['6.5Hz'], '2H', 3.93, 3.93), ('q', ['7.0Hz'], '6H', 3.82, 3.82), ('m', [], '2H', 1.81, 1.72), ('m', [], '6H', 1.51, 1.36), ('s', [], '9H', 1.3, 1.3), ('t', ['7.0Hz'], '9H', 1.23, 1.23), ('m', [], '2H', 0.68, 0.61)] | 40 | 11 | 40 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccc(C(C)(C)C)cc1)(OCC)(OCC)OCC | 45 | 45 | [0.55231953 0.36718754 0.84173492 0.41015629] | [0.14802163 0.44375001 0.85499062 0.58750002] | 13C NMR | 101 MHz | CDCl3 | 157.0, 143.2, 126.3, 114.0, 68.0, 58.4, 34.2, 33.0, 31.7, 29.4, 25.9, 22.9, 18.5, 10.5 | null | [(157.0, None, None), (143.2, None, None), (126.3, None, None), (114.0, None, None), (68.0, None, None), (58.4, None, None), (34.2, None, None), (33.0, None, None), (31.7, None, None), (29.4, None, None), (25.9, None, None), (22.9, None, None), (18.5, None, None), (10.5, None, None)] | 22 | 14 | 14 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccccc1)(OCC)(OCC)OCC | 45 | 46 | [0.56281358 0.7988282 0.83124087 0.83906254] | [0.14802163 0.08984376 0.85001971 0.21484377] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.22 (m, 2H), 6.96-6.86 (m, 3H), 3.95 (t, J = 6.6 Hz, 2H), 3.82 (q, J = 7.0 Hz, 6H), 1.82-1.72 (m, 2H), 1.50-1.37 (m, 6H), 1.23 (t, J = 7.0 Hz, 9H), 0.71-0.59 (m, 2H) | null | [('m', [], '2H', 7.32, 7.22), ('m', [], '3H', 6.96, 6.86), ('t', ['6.6Hz'], '2H', 3.95, 3.95), ('q', ['7.0Hz'], '6H', 3.82, 3.82), ('m', [], '2H', 1.82, 1.72), ('m', [], '6H', 1.5, 1.37), ('t', ['7.0Hz'], '9H', 1.23, 1.23), ('m', [], '2H', 0.71, 0.59)] | 32 | 11 | 32 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccccc1)(OCC)(OCC)OCC | 45 | 46 | [0.56281358 0.7988282 0.83124087 0.83906254] | [0.14802163 0.08984376 0.85001971 0.21484377] | 13C NMR | 101 MHz | CDCl3 | 159.2, 129.5, 120.6, 114.6, 68.0, 58.5, 33.0, 29.3, 25.8, 22.9, 18.5, 10.5 | null | [(159.2, None, None), (129.5, None, None), (120.6, None, None), (114.6, None, None), (68.0, None, None), (58.5, None, None), (33.0, None, None), (29.3, None, None), (25.8, None, None), (22.9, None, None), (18.5, None, None), (10.5, None, None)] | 18 | 12 | 12 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccc(Cl)cc1)(OCC)(OCC)OCC | 47 | 47 | [0.55452879 0.10234375 0.84394423 0.14414063] | [0.14857395 0.18222657 0.84946742 0.32480471] | 1H NMR | 400 MHz | CDCl3 | 7.24-7.18 (m, 2H), 6.84-6.77 (m, 2H), 3.90 (t, J = 6.5 Hz, 2H), 3.81 (q, J = 7.0 Hz, 6H), 1.80-1.71 (m, 2H), 1.49-1.36 (m, 6H), 1.22 (t, J = 7.0 Hz, 9H), 0.67-0.61 (m, 2H) | null | [('m', [], '2H', 7.24, 7.18), ('m', [], '2H', 6.84, 6.77), ('t', ['6.5Hz'], '2H', 3.9, 3.9), ('q', ['7.0Hz'], '6H', 3.81, 3.81), ('m', [], '2H', 1.8, 1.71), ('m', [], '6H', 1.49, 1.36), ('t', ['7.0Hz'], '9H', 1.22, 1.22), ('m', [], '2H', 0.67, 0.61)] | 31 | 10 | 31 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccc(Cl)cc1)(OCC)(OCC)OCC | 47 | 47 | [0.55452879 0.10234375 0.84394423 0.14414063] | [0.14857395 0.18222657 0.84946742 0.32480471] | 13C NMR | 101 MHz | CDCl3 | 157.7, 129.2, 125.2, 115.7, 68.3, 58.3, 32.8, 29.1, 25.6, 22.7, 18.3, 10.4 | null | [(157.7, None, None), (129.2, None, None), (125.2, None, None), (115.7, None, None), (68.3, None, None), (58.3, None, None), (32.8, None, None), (29.1, None, None), (25.6, None, None), (22.7, None, None), (18.3, None, None), (10.4, None, None)] | 18 | 12 | 12 |
10.1039_c8sc03730b | [Si](CCCCCCOc1cccc(Br)c1)(OCC)(OCC)OCC | 47 | 47 | [0.55452879 0.53125004 0.84394423 0.57031254] | [0.14802163 0.61171876 0.84946742 0.75468753] | 1H NMR | 400 MHz | CDCl3 | 7.12 (t, J = 8.0 Hz, 1H), 7.07-7.02 (m, 2H), 6.81 (d, J = 8.2 Hz, 1H), 3.92 (t, J = 6.4 Hz, 2H), 3.82 (q, J = 6.9 Hz, 6H), 1.81-1.72 (m, 2H), 1.50-1.36 (m, 6H), 1.23 (t, J = 6.9 Hz, 9H), 0.69-0.60 (m, 2H) | null | [('t', ['8.0Hz'], '1H', 7.12, 7.12), ('m', [], '2H', 7.07, 7.02), ('d', ['8.2Hz'], '1H', 6.81, 6.81), ('t', ['6.4Hz'], '2H', 3.92, 3.92), ('q', ['6.9Hz'], '6H', 3.82, 3.82), ('m', [], '2H', 1.81, 1.72), ('m', [], '6H', 1.5, 1.36), ('t', ['6.9Hz'], '9H', 1.23, 1.23), ('m', [], '2H', 0.69, 0.6)] | 31 | 12 | 31 |
10.1039_c8sc03730b | [Si](CCCCCCOc1cccc(Br)c1)(OCC)(OCC)OCC | 47 | 47 | [0.55452879 0.53125004 0.84394423 0.57031254] | [0.14802163 0.61171876 0.84946742 0.75468753] | 13C NMR | 101 MHz | CDCl3 | 160.1, 130.6, 123.7, 122.9, 117.8, 113.7, 68.3, 58.4, 32.9, 29.2, 25.7, 22.9, 18.5, 10.5 | null | [(160.1, None, None), (130.6, None, None), (123.7, None, None), (122.9, None, None), (117.8, None, None), (113.7, None, None), (68.3, None, None), (58.4, None, None), (32.9, None, None), (29.2, None, None), (25.7, None, None), (22.9, None, None), (18.5, None, None), (10.5, None, None)] | 18 | 14 | 14 |
10.1039_c8sc03730b | [Si](CCCOCCc1ccc(I)cc1)(OCC)(OCC)OCC | 48 | 48 | [0.56447055 0.1272461 0.83400247 0.17060548] | [0.14802163 0.20429688 0.84891508 0.45781253] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.53 (m, 2H), 6.99-6.95 (m, 2H), 3.80 (q, J = 7.0 Hz, 6H), 3.59 (t, J = 7.0 Hz, 2H), 3.39 (t, J = 6.8 Hz, 2H), 2.81 (t, J = 6.9 Hz, 2H), 1.72-1.60 (m, 2H), 1.22 (t, J = 7.0 Hz, 9H), 0.66-0.54 (m, 2H) | null | [('m', [], '2H', 7.62, 7.53), ('m', [], '2H', 6.99, 6.95), ('q', ['7.0Hz'], '6H', 3.8, 3.8), ('t', ['7.0Hz'], '2H', 3.59, 3.59), ('t', ['6.8Hz'], '2H', 3.39, 3.39), ('t', ['6.9Hz'], '2H', 2.81, 2.81), ('m', [], '2H', 1.72, 1.6), ('t', ['7.0Hz'], '9H', 1.22, 1.22), ('m', [], '2H', 0.66, 0.54)] | 29 | 9 | 29 |
10.1039_c8sc03730b | [Si](CCCOCCc1ccc(I)cc1)(OCC)(OCC)OCC | 48 | 48 | [0.56447055 0.1272461 0.83400247 0.17060548] | [0.14802163 0.20429688 0.84891508 0.45781253] | 13C NMR | 101 MHz | CDCl3 | 139.0, 137.4, 131.2, 91.4, 73.3, 71.3, 58.5, 36.0, 23.1, 18.4, 6.6 | null | [(139.0, None, None), (137.4, None, None), (131.2, None, None), (91.4, None, None), (73.3, None, None), (71.3, None, None), (58.5, None, None), (36.0, None, None), (23.1, None, None), (18.4, None, None), (6.6, None, None)] | 17 | 11 | 11 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccc(C(F)(F)F)cc1)(OCC)(OCC)OCC | 48 | 48 | [0.55011022 0.52109377 0.84394423 0.56406252] | [0.1474693 0.57812504 0.84891508 0.72187504] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 8.5 Hz, 2H), 6.94 (d, J = 8.5 Hz, 2H), 3.98 (t, J = 6.5 Hz, 2H), 3.82 (q, J = 7.0 Hz, 6H), 1.82-1.76 (m, 2H), 1.51-1.36 (m, 6H), 1.23 (t, J = 6.9 Hz, 9H), 0.66-0.62 (m, 2H) | null | [('d', ['8.5Hz'], '2H', 7.52, 7.52), ('d', ['8.5Hz'], '2H', 6.94, 6.94), ('t', ['6.5Hz'], '2H', 3.98, 3.98), ('q', ['7.0Hz'], '6H', 3.82, 3.82), ('m', [], '2H', 1.82, 1.76), ('m', [], '6H', 1.51, 1.36), ('t', ['6.9Hz'], '9H', 1.23, 1.23), ('m', [], '2H', 0.66, 0.62)] | 31 | 10 | 31 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccc(C(F)(F)F)cc1)(OCC)(OCC)OCC | 48 | 48 | [0.55011022 0.52109377 0.84394423 0.56406252] | [0.1474693 0.57812504 0.84891508 0.72187504] | 13C NMR | 101 MHz | CDCl3 | 161.7, 127.0 (q, J = 3.5 Hz), 124.6 (q, J = 271.2 Hz), 122.7 (q, J = 32.7 Hz), 114.6, 68.4, 58.5, 32.9, 29.1, 25.8, 22.9, 18.5, 10.5 | null | [(161.7, None, None), (127.0, 'q', 3.5), (124.6, 'q', 271.2), (122.7, 'q', 32.7), (114.6, None, None), (68.4, None, None), (58.5, None, None), (32.9, None, None), (29.1, None, None), (25.8, None, None), (22.9, None, None), (18.5, None, None), (10.5, None, None)] | 19 | 13 | 13 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccc(C(F)(F)F)cc1)(OCC)(OCC)OCC | 48 | 48 | [0.55011022 0.52109377 0.84394423 0.56406252] | [0.1474693 0.57812504 0.84891508 0.72187504] | 19F NMR | 376 MHz | CDCl3 | -62.44 | null | [(-62.44, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccc(C#N)cc1)(OCC)(OCC)OCC | 49 | 49 | [0.55121485 0.54218754 0.84504885 0.58515629] | [0.1474693 0.63359378 0.84946742 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.52 (m, 2H), 6.94-6.88 (m, 2H), 3.97 (t, J = 6.5 Hz, 2H), 3.80 (q, J = 7.0 Hz, 6H), 1.83-1.73 (m, 2H), 1.49-1.36 (m, 6H), 1.21 (t, J = 7.0 Hz, 9H), 0.66-0.60 (m, 2H) | null | [('m', [], '2H', 7.59, 7.52), ('m', [], '2H', 6.94, 6.88), ('t', ['6.5Hz'], '2H', 3.97, 3.97), ('q', ['7.0Hz'], '6H', 3.8, 3.8), ('m', [], '2H', 1.83, 1.73), ('m', [], '6H', 1.49, 1.36), ('t', ['7.0Hz'], '9H', 1.21, 1.21), ('m', [], '2H', 0.66, 0.6)] | 31 | 10 | 31 |
10.1039_c8sc03730b | [Si](CCCCCCOc1ccc(C#N)cc1)(OCC)(OCC)OCC | 49 | 49 | [0.55121485 0.54218754 0.84504885 0.58515629] | [0.1474693 0.63359378 0.84946742 0.88828131] | 13C NMR | 101 MHz | CDCl3 | 162.5, 134.0, 119.4, 115.3, 103.7, 68.5, 58.4, 32.8, 29.0, 25.7, 22.8, 18.4, 10.5 | null | [(162.5, None, None), (134.0, None, None), (119.4, None, None), (115.3, None, None), (103.7, None, None), (68.5, None, None), (58.4, None, None), (32.8, None, None), (29.0, None, None), (25.7, None, None), (22.8, None, None), (18.4, None, None), (10.5, None, None)] | 19 | 13 | 13 |
10.1039_c8sc03730b | [N+](c1cccc(OCCCCCC[Si](OCC)(OCC)OCC)c1)(=O)[O-] | 50 | 50 | [0.55121485 0.16503906 0.84725811 0.20371094] | [0.1474693 0.25976564 0.84836274 0.38476566] | 1H NMR | 400 MHz | CDCl3 | 7.78 (d, J = 8.1 Hz, 1H), 7.69 (s, 1H), 7.39 (t, J = 8.2 Hz, 1H), 7.19 (dd, J = 8.2, 1.8 Hz, 1H), 4.01 (t, J = 6.5 Hz, 2H), 3.81 (q, J = 7.0 Hz, 6H), 1.84-1.75 (m, 2H), 1.52-1.36 (m, 6H), 1.21 (t, J = 7.0 Hz, 9H), 0.66-0.61 (m, 2H) | null | [('d', ['8.1Hz'], '1H', 7.78, 7.78), ('s', [], '1H', 7.69, 7.69), ('t', ['8.2Hz'], '1H', 7.39, 7.39), ('dd', ['8.2Hz', '1.8Hz'], '1H', 7.19, 7.19), ('t', ['6.5Hz'], '2H', 4.01, 4.01), ('q', ['7.0Hz'], '6H', 3.81, 3.81), ('m', [], '2H', 1.84, 1.75), ('m', [], '6H', 1.52, 1.36), ('t', ['7.0Hz'], '9H', 1.21, 1.21), ('m', ... | 31 | 12 | 31 |
10.1039_c8sc03730b | [N+](c1cccc(OCCCCCC[Si](OCC)(OCC)OCC)c1)(=O)[O-] | 50 | 50 | [0.55121485 0.16503906 0.84725811 0.20371094] | [0.1474693 0.25976564 0.84836274 0.38476566] | 13C NMR | 101 MHz | CDCl3 | 159.8, 149.3, 129.9, 121.8, 115.6, 108.8, 68.8, 58.4, 32.9, 29.0, 25.7, 22.8, 18.4, 10.5 | null | [(159.8, None, None), (149.3, None, None), (129.9, None, None), (121.8, None, None), (115.6, None, None), (108.8, None, None), (68.8, None, None), (58.4, None, None), (32.9, None, None), (29.0, None, None), (25.7, None, None), (22.8, None, None), (18.4, None, None), (10.5, None, None)] | 18 | 14 | 14 |
10.1039_c8sc03730b | c1(C(=O)c2ccc(OCCCCCC[Si](OCC)(OCC)OCC)cc2)ccccc1 | 50 | 50 | [0.54569166 0.5808594 0.84173492 0.63632818] | [0.14802163 0.68984376 0.84891508 0.83203132] | 1H NMR | 400 MHz | CDCl3 | 7.76 (d, J = 8.5 Hz, 2H), 7.70 (d, J = 8.0 Hz, 2H), 7.52-7.48 (m, 1H), 7.43-7.39 (m, 2H), 6.90 (d, J = 8.6 Hz, 2H), 3.98 (t, J = 6.5 Hz, 2H), 3.79 (q, J = 7.0 Hz, 6H), 1.80-1.73 (m, 2H), 1.44-1.33 (m, 6H), 1.19 (t, J = 7.0 Hz, 9H), 0.64-0.60 (m, 2H) | null | [('d', ['8.5Hz'], '2H', 7.76, 7.76), ('d', ['8.0Hz'], '2H', 7.7, 7.7), ('m', [], '1H', 7.52, 7.48), ('m', [], '2H', 7.43, 7.39), ('d', ['8.6Hz'], '2H', 6.9, 6.9), ('t', ['6.5Hz'], '2H', 3.98, 3.98), ('q', ['7.0Hz'], '6H', 3.79, 3.79), ('m', [], '2H', 1.8, 1.73), ('m', [], '6H', 1.44, 1.33), ('t', ['7.0Hz'], '9H', 1.19,... | 36 | 13 | 36 |
10.1039_c8sc03730b | c1(C(=O)c2ccc(OCCCCCC[Si](OCC)(OCC)OCC)cc2)ccccc1 | 50 | 50 | [0.54569166 0.5808594 0.84173492 0.63632818] | [0.14802163 0.68984376 0.84891508 0.83203132] | 13C NMR | 101 MHz | CDCl3 | 195.3, 162.8, 138.3, 132.5, 131.8, 129.8, 129.6, 128.1, 114.0, 68.2, 58.3, 32.7, 29.0, 25.6, 22.7, 18.3, 10.3 | null | [(195.3, None, None), (162.8, None, None), (138.3, None, None), (132.5, None, None), (131.8, None, None), (129.8, None, None), (129.6, None, None), (128.1, None, None), (114.0, None, None), (68.2, None, None), (58.3, None, None), (32.7, None, None), (29.0, None, None), (25.6, None, None), (22.7, None, None), (18.3, Non... | 25 | 17 | 17 |
10.1039_c8sc03730b | [Si](CCCCCCc1ccccc1)(OCC)(OCC)OCC | 51 | 51 | [0.58104013 0.24062501 0.81522357 0.27890627] | [0.14802163 0.3152344 0.84891508 0.45781253] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.24 (m, 2H), 7.17-7.13 (m, 3H), 3.81 (q, J = 7.0 Hz, 6H), 2.59 (t, J = 7.8 Hz, 2H), 1.64-1.57 (m, 2H), 1.42-1.34 (m, 6H), 1.22 (t, J = 7.1 Hz, 9H), 0.64-0.60 (m, 2H) | null | [('m', [], '2H', 7.27, 7.24), ('m', [], '3H', 7.17, 7.13), ('q', ['7.0Hz'], '6H', 3.81, 3.81), ('t', ['7.8Hz'], '2H', 2.59, 2.59), ('m', [], '2H', 1.64, 1.57), ('m', [], '6H', 1.42, 1.34), ('t', ['7.1Hz'], '9H', 1.22, 1.22), ('m', [], '2H', 0.64, 0.6)] | 32 | 11 | 32 |
10.1039_c8sc03730b | [Si](CCCCCCc1ccccc1)(OCC)(OCC)OCC | 51 | 51 | [0.58104013 0.24062501 0.81522357 0.27890627] | [0.14802163 0.3152344 0.84891508 0.45781253] | 13C NMR | 101 MHz | CDCl3 | 142.9, 128.5, 128.3, 125.6, 58.4, 36.1, 33.1, 31.5, 29.0, 22.8, 18.4, 10.5 | null | [(142.9, None, None), (128.5, None, None), (128.3, None, None), (125.6, None, None), (58.4, None, None), (36.1, None, None), (33.1, None, None), (31.5, None, None), (29.0, None, None), (22.8, None, None), (18.4, None, None), (10.5, None, None)] | 18 | 12 | 12 |
10.1039_c8sc03730b | CCCCC([Si](OCC)(OCC)OCC)CCC | 52 | 51 | [0.62743495 0.28164064 0.77545658 0.31289064] | [0.14802163 0.76406251 0.84836274 0.88906251] | 1H NMR | 400 MHz | CDCl3 | 7.42 (d, J = 7.3 Hz, 2H), 7.33 (t, J = 7.7 Hz, 2H), 7.22 (t, J = 7.3 Hz, 1H), 3.77 (q, J = 7.0 Hz, 6H), 1.89-1.76 (m, 3H), 1.54 (s, 3H), 1.40-1.16 (m, 13H), 0.60-0.55 (m, 2H) | null | [('d', ['7.3Hz'], '2H', 7.42, 7.42), ('t', ['7.7Hz'], '2H', 7.33, 7.33), ('t', ['7.3Hz'], '1H', 7.22, 7.22), ('q', ['7.0Hz'], '6H', 3.77, 3.77), ('m', [], '3H', 1.89, 1.76), ('s', [], '3H', 1.54, 1.54), ('m', [], '13H', 1.4, 1.16), ('m', [], '2H', 0.6, 0.55)] | 32 | 10 | 32 |
10.1039_c8sc03730b | CCCCC([Si](OCC)(OCC)OCC)CCC | 52 | 51 | [0.62743495 0.28164064 0.77545658 0.31289064] | [0.14802163 0.76406251 0.84836274 0.88906251] | 13C NMR | 101 MHz | CDCl3 | 148.2, 128.2, 126.6, 124.9, 74.7, 58.4, 43.9, 30.3, 27.5, 23.2, 18.4, 10.4 | null | [(148.2, None, None), (128.2, None, None), (126.6, None, None), (124.9, None, None), (74.7, None, None), (58.4, None, None), (43.9, None, None), (30.3, None, None), (27.5, None, None), (23.2, None, None), (18.4, None, None), (10.4, None, None)] | 14 | 10 | 12 |
10.1039_c8sc03730b | CCCCN(S(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1)(=O)=O)CCCCCC[Si](OCC)(OCC)OCC | 54 | 54 | [0.53574995 0.15371095 0.84504885 0.24785157] | [0.14691699 0.29726564 0.84946742 0.42226564] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 8.6 Hz, 2H), 7.44 (d, J = 8.6 Hz, 2H), 7.15 (d, J = 8.0 Hz, 2H), 7.08 (d, J = 8.0 Hz, 2H), 6.73 (s, 1H), 3.79 (q, J = 7.0 Hz, 6H), 3.10-3.04 (m, 4H), 2.36 (s, 3H), 1.55-1.42 (m, 4H), 1.42-1.23 (m, 8H), 1.20 (t, J = 7.0 Hz, 9H), 0.88 (t, J = 7.3 Hz, 3H), 0.63-0.58 (m, 2H) | null | [('d', ['8.6Hz'], '2H', 7.77, 7.77), ('d', ['8.6Hz'], '2H', 7.44, 7.44), ('d', ['8.0Hz'], '2H', 7.15, 7.15), ('d', ['8.0Hz'], '2H', 7.08, 7.08), ('s', [], '1H', 6.73, 6.73), ('q', ['7.0Hz'], '6H', 3.79, 3.79), ('m', [], '4H', 3.1, 3.04), ('s', [], '3H', 2.36, 2.36), ('m', [], '4H', 1.55, 1.42), ('m', [], '8H', 1.42, 1.... | 48 | 18 | 48 |
10.1039_c8sc03730b | CCCCN(S(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1)(=O)=O)CCCCCC[Si](OCC)(OCC)OCC | 54 | 54 | [0.53574995 0.15371095 0.84504885 0.24785157] | [0.14691699 0.29726564 0.84946742 0.42226564] | 13C NMR | 101 MHz | CDCl3 | 145.3, 144.1 (q, J = 38.7 Hz), 142.2, 139.8, 139.8, 129.8, 128.8, 128.1, 125.8, 125.6, 121.2 (q, J = 269.1 Hz), 106.2, 58.4, 48.3, 48.0, 32.8, 30.7, 28.6, 26.4, 22.8, 21.4, 20.0, 18.4, 13.8, 10.4 | null | [(145.3, None, None), (144.1, 'q', 38.7), (142.2, None, None), (139.8, None, None), (139.8, None, None), (129.8, None, None), (128.8, None, None), (128.1, None, None), (125.8, None, None), (125.6, None, None), (121.2, 'q', 269.1), (106.2, None, None), (58.4, None, None), (48.3, None, None), (48.0, None, None), (32.8, N... | 33 | 25 | 25 |
10.1039_c8sc03730b | CCCCN(S(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1)(=O)=O)CCCCCC[Si](OCC)(OCC)OCC | 54 | 54 | [0.53574995 0.15371095 0.84504885 0.24785157] | [0.14691699 0.29726564 0.84946742 0.42226564] | 19F NMR | 376 MHz | CDCl3 | 63.00 | null | [(63.0, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O=C(OCCCCCOC(F)(F)F)c1ccccc1 | 56 | 56 | [0.62743495 0.59140627 0.82626996 0.63671875] | [0.14802163 0.70390628 0.85057205 0.88515626] | 1H NMR | 400 MHz | CDCl3 | 8.05-8.04 (m, 2H), 7.58-7.54 (m, 1H), 7.46-7.42 (m, 2H), 4.34 (t, J = 6.5 Hz, 2H), 3.99 (t, J = 6.4 Hz, 2H), 1.85-1.74 (m, 4H), 1.61-1.53 (m, 2H) | null | [('m', [], '2H', 8.05, 8.04), ('m', [], '1H', 7.58, 7.54), ('m', [], '2H', 7.46, 7.42), ('t', ['6.5Hz'], '2H', 4.34, 4.34), ('t', ['6.4Hz'], '2H', 3.99, 3.99), ('m', [], '4H', 1.85, 1.74), ('m', [], '2H', 1.61, 1.53)] | 15 | 8 | 15 |
10.1039_c8sc03730b | O=C(OCCCCCOC(F)(F)F)c1ccccc1 | 56 | 56 | [0.62743495 0.59140627 0.82626996 0.63671875] | [0.14802163 0.70390628 0.85057205 0.88515626] | 13C NMR | 101 MHz | CDCl3 | 166.7, 133.0, 130.5, 129.6, 128.5, 121.8 (q, J = 254.7 Hz), 67.3 (q, J = 3.1 Hz), 64.7, 28.5, 28.3, 22.3 | null | [(166.7, None, None), (133.0, None, None), (130.5, None, None), (129.6, None, None), (128.5, None, None), (121.8, 'q', 254.7), (67.3, 'q', 3.1), (64.7, None, None), (28.5, None, None), (28.3, None, None), (22.3, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | O=C(OCCCCCOC(F)(F)F)c1ccccc1 | 56 | 56 | [0.62743495 0.59140627 0.82626996 0.63671875] | [0.14802163 0.70390628 0.85057205 0.88515626] | 19F NMR | 376 MHz | CDCl3 | -60.69 | null | [(-60.69, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(C)cc1)C(F)(F)F | 57 | 57 | [0.6141793 0.25703126 0.84063029 0.30625002] | [0.1474693 0.33359377 0.85001971 0.51484379] | 1H NMR | 400 MHz | CDCl3 | 7.94-7.92 (m, 2H), 7.24-7.22 (m, 2H), 4.32 (t, J = 6.5 Hz, 2H), 3.98 (t, J = 6.4 Hz, 2H), 2.40 (s, 3H), 1.84-1.73 (m, 4H), 1.60-1.52 (m, 2H) | null | [('m', [], '2H', 7.94, 7.92), ('m', [], '2H', 7.24, 7.22), ('t', ['6.5Hz'], '2H', 4.32, 4.32), ('t', ['6.4Hz'], '2H', 3.98, 3.98), ('s', [], '3H', 2.4, 2.4), ('m', [], '4H', 1.84, 1.73), ('m', [], '2H', 1.6, 1.52)] | 17 | 8 | 17 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(C)cc1)C(F)(F)F | 57 | 57 | [0.6141793 0.25703126 0.84063029 0.30625002] | [0.1474693 0.33359377 0.85001971 0.51484379] | 13C NMR | 101 MHz | CDCl3 | 166.7, 143.7, 129.6, 129.1, 127.7, 121.8 (q, J = 254.6 Hz), 67.2 (q, J = 3.1 Hz), 64.5, 28.4, 28.3, 22.2, 21.7 | null | [(166.7, None, None), (143.7, None, None), (129.6, None, None), (129.1, None, None), (127.7, None, None), (121.8, 'q', 254.6), (67.2, 'q', 3.1), (64.5, None, None), (28.4, None, None), (28.3, None, None), (22.2, None, None), (21.7, None, None)] | 14 | 12 | 12 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(C)cc1)C(F)(F)F | 57 | 57 | [0.6141793 0.25703126 0.84063029 0.30625002] | [0.1474693 0.33359377 0.85001971 0.51484379] | 19F NMR | 376 MHz | CDCl3 | -60.70 | null | [(-60.7, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(C(F)(F)F)CCCCCOC(C1C=CC(C2C=CC=CC=2)=CC=1)=O | 57 | 57 | [0.6141793 0.72304689 0.84063029 0.77226565] | [0.14802163 0.7996094 0.84946742 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 8.13-8.10 (m, 2H), 7.68-7.62 (m, 4H), 7.50-7.46 (m, 2H), 7.42-7.38 (m, 1H), 4.37 (t, J = 6.5 Hz, 2H), 4.01 (t, J = 6.4 Hz, 2H), 1.88-1.78 (m, 4H), 1.63-1.56 (m, 2H) | null | [('m', [], '2H', 8.13, 8.1), ('m', [], '4H', 7.68, 7.62), ('m', [], '2H', 7.5, 7.46), ('m', [], '1H', 7.42, 7.38), ('t', ['6.5Hz'], '2H', 4.37, 4.37), ('t', ['6.4Hz'], '2H', 4.01, 4.01), ('m', [], '4H', 1.88, 1.78), ('m', [], '2H', 1.63, 1.56)] | 19 | 10 | 19 |
10.1039_c8sc03730b | O(C(F)(F)F)CCCCCOC(C1C=CC(C2C=CC=CC=2)=CC=1)=O | 57 | 57 | [0.6141793 0.72304689 0.84063029 0.77226565] | [0.14802163 0.7996094 0.84946742 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 166.6, 145.7, 140.1, 130.2, 129.2, 129.0, 128.2, 127.4, 127.1, 121.8 (q, J = 254.8 Hz), 67.3 (q, J = 3.1 Hz), 64.7, 28.5, 28.3, 22.3 | null | [(166.6, None, None), (145.7, None, None), (140.1, None, None), (130.2, None, None), (129.2, None, None), (129.0, None, None), (128.2, None, None), (127.4, None, None), (127.1, None, None), (121.8, 'q', 254.8), (67.3, 'q', 3.1), (64.7, None, None), (28.5, None, None), (28.3, None, None), (22.3, None, None)] | 19 | 15 | 15 |
10.1039_c8sc03730b | O(C(F)(F)F)CCCCCOC(C1C=CC(C2C=CC=CC=2)=CC=1)=O | 57 | 57 | [0.6141793 0.72304689 0.84063029 0.77226565] | [0.14802163 0.7996094 0.84946742 0.88750003] | 19F NMR | 376 MHz | CDCl3 | -60.58 | null | [(-60.58, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCOC(=O)C1=CC=C(CCN=[N+]=[N-])C=C1)C(F)(F)F | 59 | 59 | [0.59098189 0.13203126 0.84504885 0.18339845] | [0.14691699 0.20429688 0.84946742 0.53203128] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 8.2 Hz, 2H), 7.29 (d, J = 8.1 Hz, 2H), 4.32 (t, J = 6.5 Hz, 2H), 3.98 (t, J = 6.4 Hz, 2H), 3.52 (t, J = 7.1 Hz, 2H), 2.93 (t, J = 7.1 Hz, 2H), 1.84-1.72 (m, 4H), 1.59-1.53 (m, 2H) | null | [('d', ['8.2Hz'], '2H', 7.99, 7.99), ('d', ['8.1Hz'], '2H', 7.29, 7.29), ('t', ['6.5Hz'], '2H', 4.32, 4.32), ('t', ['6.4Hz'], '2H', 3.98, 3.98), ('t', ['7.1Hz'], '2H', 3.52, 3.52), ('t', ['7.1Hz'], '2H', 2.93, 2.93), ('m', [], '4H', 1.84, 1.72), ('m', [], '2H', 1.59, 1.53)] | 18 | 9 | 18 |
10.1039_c8sc03730b | O(CCCCCOC(=O)C1=CC=C(CCN=[N+]=[N-])C=C1)C(F)(F)F | 59 | 59 | [0.59098189 0.13203126 0.84504885 0.18339845] | [0.14691699 0.20429688 0.84946742 0.53203128] | 13C NMR | 101 MHz | CDCl3 | 166.4, 143.5, 129.9, 129.0, 128.9, 121.7 (q, J = 254.7 Hz), 67.2 (q, J = 2.9 Hz), 64.6, 52.0, 35.3, 28.4, 28.2, 22.2 | null | [(166.4, None, None), (143.5, None, None), (129.9, None, None), (129.0, None, None), (128.9, None, None), (121.7, 'q', 254.7), (67.2, 'q', 2.9), (64.6, None, None), (52.0, None, None), (35.3, None, None), (28.4, None, None), (28.2, None, None), (22.2, None, None)] | 15 | 13 | 13 |
10.1039_c8sc03730b | O(CCCCCOC(=O)C1=CC=C(CCN=[N+]=[N-])C=C1)C(F)(F)F | 59 | 59 | [0.59098189 0.13203126 0.84504885 0.18339845] | [0.14691699 0.20429688 0.84946742 0.53203128] | 19F NMR | 376 MHz | CDCl3 | -60.52 | null | [(-60.52, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F | 59 | 59 | [0.60423754 0.59960941 0.83179316 0.64882814] | [0.14691699 0.67031251 0.84946742 0.85156257] | 1H NMR | 400 MHz | CDCl3 | 8.00-7.97 (m, 2H), 7.48-7.45 (m, 2H), 4.33 (t, J = 6.5 Hz, 2H), 3.99 (t, J = 6.4 Hz, 2H), 1.85-1.74 (m, 4H), 1.61-1.55 (m, 2H), 1.34 (s, 9H) | null | [('m', [], '2H', 8.0, 7.97), ('m', [], '2H', 7.48, 7.45), ('t', ['6.5Hz'], '2H', 4.33, 4.33), ('t', ['6.4Hz'], '2H', 3.99, 3.99), ('m', [], '4H', 1.85, 1.74), ('m', [], '2H', 1.61, 1.55), ('s', [], '9H', 1.34, 1.34)] | 23 | 8 | 23 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F | 59 | 59 | [0.60423754 0.59960941 0.83179316 0.64882814] | [0.14691699 0.67031251 0.84946742 0.85156257] | 13C NMR | 101 MHz | CDCl3 | 166.7, 156.6, 129.5, 127.6, 125.4, 121.8 (q, J = 254.7 Hz), 67.3 (q, J = 3.1 Hz), 64.4, 35.1, 31.2, 28.4, 28.3, 22.3 | null | [(166.7, None, None), (156.6, None, None), (129.5, None, None), (127.6, None, None), (125.4, None, None), (121.8, 'q', 254.7), (67.3, 'q', 3.1), (64.4, None, None), (35.1, None, None), (31.2, None, None), (28.4, None, None), (28.3, None, None), (22.3, None, None)] | 17 | 13 | 13 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F | 59 | 59 | [0.60423754 0.59960941 0.83179316 0.64882814] | [0.14691699 0.67031251 0.84946742 0.85156257] | 19F NMR | 376 MHz | CDCl3 | -60.69 | null | [(-60.69, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1cccc(OC)c1)C(F)(F)F | 60 | 60 | [0.59981898 0.26328127 0.83621172 0.30781251] | [0.14691699 0.33359377 0.85167668 0.66250001] | 1H NMR | 400 MHz | CDCl3 | 7.64-7.61 (m, 1H), 7.56-7.55 (m, 1H), 7.33 (t, J = 7.9 Hz, 1H), 7.10-7.07 (m, 1H), 4.32 (t, J = 6.5 Hz, 2H), 3.97 (t, J = 6.4 Hz, 2H), 3.83 (s, 3H), 1.83-1.72 (m, 4H), 1.59-1.51 (m, 2H) | null | [('m', [], '1H', 7.64, 7.61), ('m', [], '1H', 7.56, 7.55), ('t', ['7.9Hz'], '1H', 7.33, 7.33), ('m', [], '1H', 7.1, 7.07), ('t', ['6.5Hz'], '2H', 4.32, 4.32), ('t', ['6.4Hz'], '2H', 3.97, 3.97), ('s', [], '3H', 3.83, 3.83), ('m', [], '4H', 1.83, 1.72), ('m', [], '2H', 1.59, 1.51)] | 17 | 10 | 17 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1cccc(OC)c1)C(F)(F)F | 60 | 60 | [0.59981898 0.26328127 0.83621172 0.30781251] | [0.14691699 0.33359377 0.85167668 0.66250001] | 13C NMR | 101 MHz | CDCl3 | 166.5, 159.6, 131.7, 129.5, 121.9, 121.8 (q, J = 254.7 Hz), 119.3, 114.1, 67.2 (q, J = 3.1 Hz), 64.7, 55.4, 28.4, 28.2, 22.2 | null | [(166.5, None, None), (159.6, None, None), (131.7, None, None), (129.5, None, None), (121.9, None, None), (121.8, 'q', 254.7), (119.3, None, None), (114.1, None, None), (67.2, 'q', 3.1), (64.7, None, None), (55.4, None, None), (28.4, None, None), (28.2, None, None), (22.2, None, None)] | 14 | 14 | 14 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1cccc(OC)c1)C(F)(F)F | 60 | 60 | [0.59981898 0.26328127 0.83621172 0.30781251] | [0.14691699 0.33359377 0.85167668 0.66250001] | 19F NMR | 376 MHz | CDCl3 | -60.62 | null | [(-60.62, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O=C(OCCCCCOC(F)(F)F)c1ccc(F)cc1 | 60 | 60 | [0.61086536 0.72968754 0.8295839 0.77812503] | [0.14691699 0.80078132 0.84946742 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 8.06-8.02 (m, 2H), 7.12-7.06 (m, 2H), 4.32 (t, J = 6.5 Hz, 2H), 3.98 (t, J = 6.4 Hz, 2H), 1.84-1.72 (m, 4H), 1.59-1.52 (m, 2H) | null | [('m', [], '2H', 8.06, 8.02), ('m', [], '2H', 7.12, 7.06), ('t', ['6.5Hz'], '2H', 4.32, 4.32), ('t', ['6.4Hz'], '2H', 3.98, 3.98), ('m', [], '4H', 1.84, 1.72), ('m', [], '2H', 1.59, 1.52)] | 14 | 7 | 14 |
10.1039_c8sc03730b | O=C(OCCCCCOC(F)(F)F)c1ccc(F)cc1 | 60 | 60 | [0.61086536 0.72968754 0.8295839 0.77812503] | [0.14691699 0.80078132 0.84946742 0.88828131] | 13C NMR | 101 MHz | CDCl3 | 165.9 (d, J = 254.6 Hz), 165.7, 132.2 (d, J = 9.3 Hz), 126.7 (d, J = 2.9 Hz), 121.8 (q, J = 254.6 Hz), 115.6 (d, J = 22.1 Hz), 67.2 (q, J = 3.1 Hz), 64.8, 28.4, 28.3, 22.2 | null | [(165.9, 'd', 254.6), (165.7, None, None), (132.2, 'd', 9.3), (126.7, 'd', 2.9), (121.8, 'q', 254.6), (115.6, 'd', 22.1), (67.2, 'q', 3.1), (64.8, None, None), (28.4, None, None), (28.3, None, None), (22.2, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | O=C(OCCCCCOC(F)(F)F)c1ccc(F)cc1 | 60 | 60 | [0.61086536 0.72968754 0.8295839 0.77812503] | [0.14691699 0.80078132 0.84946742 0.88828131] | 19F NMR | 376 MHz | CDCl3 | -60.89,-106.00 | null | [(-60.89, None, None), (-106.0, None, None)] | 4 | 2 | 2 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccccc1Cl)C(F)(F)F | 61 | 61 | [0.61915016 0.37382815 0.81577591 0.41914063] | [0.14691699 0.44453126 0.84946742 0.62578128] | 1H NMR | 400 MHz | CDCl3 | 7.81-7.79 (m, 1H), 7.45-7.37 (m, 2H), 7.32-7.28 (m, 1H), 4.34 (t, J = 6.5 Hz, 2H), 3.97 (t, J = 6.4 Hz, 2H), 1.84-1.71 (m, 4H), 1.60-1.52 (m, 2H) | null | [('m', [], '1H', 7.81, 7.79), ('m', [], '2H', 7.45, 7.37), ('m', [], '1H', 7.32, 7.28), ('t', ['6.5Hz'], '2H', 4.34, 4.34), ('t', ['6.4Hz'], '2H', 3.97, 3.97), ('m', [], '4H', 1.84, 1.71), ('m', [], '2H', 1.6, 1.52)] | 14 | 9 | 14 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccccc1Cl)C(F)(F)F | 61 | 61 | [0.61915016 0.37382815 0.81577591 0.41914063] | [0.14691699 0.44453126 0.84946742 0.62578128] | 13C NMR | 101 MHz | CDCl3 | 165.9, 133.6, 132.6, 131.4, 131.1, 130.4, 126.7, 121.8 (q, J = 254.7 Hz), 67.2 (q, J = 3.2 Hz), 65.2, 28.4, 28.1, 22.2 | null | [(165.9, None, None), (133.6, None, None), (132.6, None, None), (131.4, None, None), (131.1, None, None), (130.4, None, None), (126.7, None, None), (121.8, 'q', 254.7), (67.2, 'q', 3.2), (65.2, None, None), (28.4, None, None), (28.1, None, None), (22.2, None, None)] | 13 | 13 | 13 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccccc1Cl)C(F)(F)F | 61 | 61 | [0.61915016 0.37382815 0.81577591 0.41914063] | [0.14691699 0.44453126 0.84946742 0.62578128] | 19F NMR | 376 MHz | CDCl3 | -60.67 | null | [(-60.67, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCOC(=O)CCc1ccc(Br)cc1)C(F)(F)F | 61 | 62 | [0.59650509 0.83984382 0.84173492 0.88828131] | [0.1474693 0.08964844 0.85057205 0.28710939] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.38 (m, 2H), 7.08-7.06 (m, 2H), 4.06 (t, J = 6.5 Hz, 2H), 3.94 (t, J = 6.4 Hz, 2H), 2.89 (t, J = 7.6 Hz, 2H), 2.60 (t, J = 7.6 Hz, 2H), 1.71-1.58 (m, 4H), 1.43-1.36 (m, 2H) | null | [('m', [], '2H', 7.4, 7.38), ('m', [], '2H', 7.08, 7.06), ('t', ['6.5Hz'], '2H', 4.06, 4.06), ('t', ['6.4Hz'], '2H', 3.94, 3.94), ('t', ['7.6Hz'], '2H', 2.89, 2.89), ('t', ['7.6Hz'], '2H', 2.6, 2.6), ('m', [], '4H', 1.71, 1.58), ('m', [], '2H', 1.43, 1.36)] | 18 | 9 | 18 |
10.1039_c8sc03730b | O(CCCCCOC(=O)CCc1ccc(Br)cc1)C(F)(F)F | 61 | 62 | [0.59650509 0.83984382 0.84173492 0.88828131] | [0.1474693 0.08964844 0.85057205 0.28710939] | 13C NMR | 101 MHz | CDCl3 | 172.6, 139.5, 131.6, 130.2, 121.7 (q, J = 254.8 Hz), 120.1, 67.2 (q, J = 3.1 Hz), 64.2, 35.6, 30.4, 28.3, 28.1, 22.1 | null | [(172.6, None, None), (139.5, None, None), (131.6, None, None), (130.2, None, None), (121.7, 'q', 254.8), (120.1, None, None), (67.2, 'q', 3.1), (64.2, None, None), (35.6, None, None), (30.4, None, None), (28.3, None, None), (28.1, None, None), (22.1, None, None)] | 15 | 13 | 13 |
10.1039_c8sc03730b | O(CCCCCOC(=O)CCc1ccc(Br)cc1)C(F)(F)F | 61 | 62 | [0.59650509 0.83984382 0.84173492 0.88828131] | [0.1474693 0.08964844 0.85057205 0.28710939] | 19F NMR | 376 MHz | CDCl3 | -60.62 | null | [(-60.62, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F | 62 | 62 | [0.60976074 0.48437504 0.83842103 0.53515629] | [0.1474693 0.55546878 0.85167668 0.88437506] | 1H NMR | 400 MHz | CDCl3 | 8.14 (t, J = 7.9 Hz, 2H), 7.69 (t, J = 8.0 Hz, 2H), 4.36 (t, J = 6.8 Hz, 2H), 3.98 (t, J = 6.2 Hz, 2H), 1.86-1.75 (m, 4H), 1.61-1.55 (m, 2H) | null | [('t', ['7.9Hz'], '2H', 8.14, 8.14), ('t', ['8.0Hz'], '2H', 7.69, 7.69), ('t', ['6.8Hz'], '2H', 4.36, 4.36), ('t', ['6.2Hz'], '2H', 3.98, 3.98), ('m', [], '4H', 1.86, 1.75), ('m', [], '2H', 1.61, 1.55)] | 14 | 7 | 14 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F | 62 | 62 | [0.60976074 0.48437504 0.83842103 0.53515629] | [0.1474693 0.55546878 0.85167668 0.88437506] | 13C NMR | 101 MHz | CDCl3 | 165.5, 134.6 (q, J = 32.7 Hz), 133.7, 130.1, 125.5 (q, J = 3.5 Hz), 124.2 (q, J = 273.5 Hz), 121.8 (q, J = 254.6 Hz), 67.2 (q, J = 2.8 Hz), 65.3, 28.5, 28.3, 22.3 | null | [(165.5, None, None), (134.6, 'q', 32.7), (133.7, None, None), (130.1, None, None), (125.5, 'q', 3.5), (124.2, 'q', 273.5), (121.8, 'q', 254.6), (67.2, 'q', 2.8), (65.3, None, None), (28.5, None, None), (28.3, None, None), (22.3, None, None)] | 14 | 12 | 12 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F | 62 | 62 | [0.60976074 0.48437504 0.83842103 0.53515629] | [0.1474693 0.55546878 0.85167668 0.88437506] | 19F NMR | 376 MHz | CDCl3 | -60.68,-63.06 | null | [(-60.68, None, None), (-63.06, None, None)] | 6 | 2 | 2 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F | 63 | 63 | [0.59760972 0.13320313 0.83842103 0.18320313] | [0.1474693 0.20390626 0.85001971 0.40312503] | 1H NMR | 400 MHz | CDCl3 | 8.10-8.08 (m, 2H), 7.28-7.26 (m, 2H), 4.35 (t, J = 6.5 Hz, 2H), 3.99 (t, J = 6.4 Hz, 2H), 1.86-1.74 (m, 4H), 1.61-1.54 (m, 2H) | null | [('m', [], '2H', 8.1, 8.08), ('m', [], '2H', 7.28, 7.26), ('t', ['6.5Hz'], '2H', 4.35, 4.35), ('t', ['6.4Hz'], '2H', 3.99, 3.99), ('m', [], '4H', 1.86, 1.74), ('m', [], '2H', 1.61, 1.54)] | 14 | 7 | 14 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F | 63 | 63 | [0.59760972 0.13320313 0.83842103 0.18320313] | [0.1474693 0.20390626 0.85001971 0.40312503] | 13C NMR | 101 MHz | CDCl3 | 165.5, 152.7, 131.6, 128.9, 121.8 (q, J = 254.5 Hz), 120.5 (q, J = 259.3 Hz), 120.4, 67.2 (q, J = 3.2 Hz), 65.0, 28.4, 28.3, 22.2 | null | [(165.5, None, None), (152.7, None, None), (131.6, None, None), (128.9, None, None), (121.8, 'q', 254.5), (120.5, 'q', 259.3), (120.4, None, None), (67.2, 'q', 3.2), (65.0, None, None), (28.4, None, None), (28.3, None, None), (22.2, None, None)] | 14 | 12 | 12 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F | 63 | 63 | [0.59760972 0.13320313 0.83842103 0.18320313] | [0.1474693 0.20390626 0.85001971 0.40312503] | 19F NMR | 376 MHz | CDCl3 | -57.33,-60.39 | null | [(-57.33, None, None), (-60.39, None, None)] | 6 | 2 | 2 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc2ccccc2c1)C(F)(F)F | 63 | 63 | [0.61307467 0.58046876 0.83621172 0.62421879] | [0.1474693 0.65156254 0.85001971 0.83281253] | 1H NMR | 400 MHz | CDCl3 | 8.62 (s, 1H), 8.09-8.07 (m, 1H), 7.96 (d, J = 8.0 Hz, 1H), 7.89-7.86 (m, 2H), 7.60-7.52 (m, 2H), 4.40 (t, J = 6.6 Hz, 2H), 4.00 (t, J = 6.4 Hz, 2H), 1.89-1.75 (m, 4H), 1.63-1.56 (m, 2H) | null | [('s', [], '1H', 8.62, 8.62), ('m', [], '1H', 8.09, 8.07), ('d', ['8.0Hz'], '1H', 7.96, 7.96), ('m', [], '2H', 7.89, 7.86), ('m', [], '2H', 7.6, 7.52), ('t', ['6.6Hz'], '2H', 4.4, 4.4), ('t', ['6.4Hz'], '2H', 4.0, 4.0), ('m', [], '4H', 1.89, 1.75), ('m', [], '2H', 1.63, 1.56)] | 17 | 12 | 17 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc2ccccc2c1)C(F)(F)F | 63 | 63 | [0.61307467 0.58046876 0.83621172 0.62421879] | [0.1474693 0.65156254 0.85001971 0.83281253] | 13C NMR | 101 MHz | CDCl3 | 166.8, 135.6, 132.6, 131.0, 129.4, 128.3, 128.2, 127.8, 127.6, 126.7, 125.3, 121.8 (q, J = 254.7 Hz), 67.3 (q, J = 3.1 Hz), 64.8, 28.4, 28.3, 22.2 | null | [(166.8, None, None), (135.6, None, None), (132.6, None, None), (131.0, None, None), (129.4, None, None), (128.3, None, None), (128.2, None, None), (127.8, None, None), (127.6, None, None), (126.7, None, None), (125.3, None, None), (121.8, 'q', 254.7), (67.3, 'q', 3.1), (64.8, None, None), (28.4, None, None), (28.3, No... | 17 | 17 | 17 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc2ccccc2c1)C(F)(F)F | 63 | 63 | [0.61307467 0.58046876 0.83621172 0.62421879] | [0.1474693 0.65156254 0.85001971 0.83281253] | 19F NMR | 376 MHz | CDCl3 | -60.34 | null | [(-60.34, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(F)nc1)C(F)(F)F | 64 | 64 | [0.61859787 0.22480469 0.82847927 0.27285158] | [0.14691699 0.29687502 0.85167668 0.62539064] | 1H NMR | 400 MHz | CDCl3 | 8.82 (d, J = 1.4 Hz, 1H), 8.38-8.33 (m, 1H), 6.97 (dd, J = 8.5 Hz, 2.8 Hz, 1H), 4.33 (t, J = 6.5 Hz, 2H), 3.95 (t, J = 6.3 Hz, 2H), 1.82-1.70 (m, 4H), 1.56-1.48 (m, 2H) | null | [('d', ['1.4Hz'], '1H', 8.82, 8.82), ('m', [], '1H', 8.38, 8.33), ('dd', ['8.5Hz', '2.8Hz'], '1H', 6.97, 6.97), ('t', ['6.5Hz'], '2H', 4.33, 4.33), ('t', ['6.3Hz'], '2H', 3.95, 3.95), ('m', [], '4H', 1.82, 1.7), ('m', [], '2H', 1.56, 1.48)] | 13 | 8 | 13 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(F)nc1)C(F)(F)F | 64 | 64 | [0.61859787 0.22480469 0.82847927 0.27285158] | [0.14691699 0.29687502 0.85167668 0.62539064] | 13C NMR | 101 MHz | CDCl3 | 165.9 (d, J = 246.3 Hz), 164.2, 150.3 (d, J = 16.6 Hz), 142.6 (d, J = 9.4 Hz), 124.6 (d, J = 4.5 Hz), 121.7 (q, J = 254.6 Hz), 109.6 (d, J = 37.7 Hz), 67.1 (q, J = 3.1 Hz), 65.2, 28.3, 28.1, 22.1 | null | [(165.9, 'd', 246.3), (164.2, None, None), (150.3, 'd', 16.6), (142.6, 'd', 9.4), (124.6, 'd', 4.5), (121.7, 'q', 254.6), (109.6, 'd', 37.7), (67.1, 'q', 3.1), (65.2, None, None), (28.3, None, None), (28.1, None, None), (22.1, None, None)] | 12 | 12 | 12 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(F)nc1)C(F)(F)F | 64 | 64 | [0.61859787 0.22480469 0.82847927 0.27285158] | [0.14691699 0.29687502 0.85167668 0.62539064] | 19F NMR | 376 MHz | CDCl3 | -60.77,-61.52 | null | [(-60.77, None, None), (-61.52, None, None)] | 4 | 2 | 2 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(Br)s1)C(F)(F)F | 64 | 64 | [0.62522569 0.71718751 0.84063029 0.77812503] | [0.1474693 0.80078132 0.84946742 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 4.0 Hz, 1H), 7.06 (d, J = 4.0 Hz, 1H), 4.28 (t, J = 6.5 Hz, 2H), 3.97 (t, J = 6.4 Hz, 2H), 1.81-1.71 (m, 4H), 1.56-1.49 (m, 2H) | null | [('d', ['4.0Hz'], '1H', 7.53, 7.53), ('d', ['4.0Hz'], '1H', 7.06, 7.06), ('t', ['6.5Hz'], '2H', 4.28, 4.28), ('t', ['6.4Hz'], '2H', 3.97, 3.97), ('m', [], '4H', 1.81, 1.71), ('m', [], '2H', 1.56, 1.49)] | 12 | 7 | 12 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(Br)s1)C(F)(F)F | 64 | 64 | [0.62522569 0.71718751 0.84063029 0.77812503] | [0.1474693 0.80078132 0.84946742 0.88828131] | 13C NMR | 101 MHz | CDCl3 | 161.2, 135.0 133.7, 131.0, 121.8 (q, J = 254.8 Hz), 120.3, 67.2 (q, J = 3.1 Hz), 65.1, 28.4, 28.2, 22.2 | null | [(161.2, None, None), (135.0, None, None), (133.7, None, None), (131.0, None, None), (121.8, 'q', 254.8), (120.3, None, None), (67.2, 'q', 3.1), (65.1, None, None), (28.4, None, None), (28.2, None, None), (22.2, None, None)] | 11 | 11 | 11 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1ccc(Br)s1)C(F)(F)F | 64 | 64 | [0.62522569 0.71718751 0.84063029 0.77812503] | [0.1474693 0.80078132 0.84946742 0.88828131] | 19F NMR | 376 MHz | CDCl3 | -60.68 | null | [(-60.68, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1cc2ccccc2o1)C(F)(F)F | 65 | 65 | [0.62301638 0.39921878 0.85940918 0.45625001] | [0.1474693 0.48203127 0.85057205 0.81015631] | 1H NMR | 400 MHz | CDCl3 | 7.68-7.66 (m, 1H), 7.59-7.57 (m, 1H), 7.52 (d, J = 0.84 Hz, 1H), 7.46-7.41 (m, 1H), 7.31-7.27 (m, 1H), 4.38 (t, J = 6.6 Hz, 2H), 3.98 (t, J = 6.4 Hz, 2H), 1.86-1.73 (m, 4H), 1.60-1.52 (m, 2H) | null | [('m', [], '1H', 7.68, 7.66), ('m', [], '1H', 7.59, 7.57), ('d', ['0.84Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 7.46, 7.41), ('m', [], '1H', 7.31, 7.27), ('t', ['6.6Hz'], '2H', 4.38, 4.38), ('t', ['6.4Hz'], '2H', 3.98, 3.98), ('m', [], '4H', 1.86, 1.73), ('m', [], '2H', 1.6, 1.52)] | 15 | 10 | 15 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1cc2ccccc2o1)C(F)(F)F | 65 | 65 | [0.62301638 0.39921878 0.85940918 0.45625001] | [0.1474693 0.48203127 0.85057205 0.81015631] | 13C NMR | 101 MHz | CDCl3 | 159.6, 155.7, 145.5, 127.6, 126.9, 123.8, 122.8, 121.7 (q, J = 254.8 Hz), 113.8, 112.3, 67.1 (q, J = 3.1 Hz), 65.0, 28.3, 28.1, 22.0 | null | [(159.6, None, None), (155.7, None, None), (145.5, None, None), (127.6, None, None), (126.9, None, None), (123.8, None, None), (122.8, None, None), (121.7, 'q', 254.8), (113.8, None, None), (112.3, None, None), (67.1, 'q', 3.1), (65.0, None, None), (28.3, None, None), (28.1, None, None), (22.0, None, None)] | 15 | 15 | 15 |
10.1039_c8sc03730b | O(CCCCCOC(=O)c1cc2ccccc2o1)C(F)(F)F | 65 | 65 | [0.62301638 0.39921878 0.85940918 0.45625001] | [0.1474693 0.48203127 0.85057205 0.81015631] | 19F NMR | 376 MHz | CDCl3 | -60.66 | null | [(-60.66, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCCOc1ccc2c(C)cc(=O)oc2c1)C(F)(F)F | 66 | 66 | [0.59705738 0.14316407 0.84228726 0.18847658] | [0.14802163 0.20429688 0.85057205 0.40351563] | 1H NMR | 400 MHz | CDCl3 | 7.46 (d, J = 8.8 Hz, 1H), 6.83-6.81 (m, 1H), 6.76 (d, J = 1.6 Hz, 1H), 6.09 (s, 1H), 4.01-3.94 (m, 4H), 2.36 (s, 3H), 1.85-1.78 (m, 2H), 1.75-1.68 (m, 2H), 1.53-1.46 (m, 4H) | null | [('d', ['8.8Hz'], '1H', 7.46, 7.46), ('m', [], '1H', 6.83, 6.81), ('d', ['1.6Hz'], '1H', 6.76, 6.76), ('s', [], '1H', 6.09, 6.09), ('m', [], '4H', 4.01, 3.94), ('s', [], '3H', 2.36, 2.36), ('m', [], '2H', 1.85, 1.78), ('m', [], '2H', 1.75, 1.68), ('m', [], '4H', 1.53, 1.46)] | 19 | 11 | 19 |
10.1039_c8sc03730b | O(CCCCCCOc1ccc2c(C)cc(=O)oc2c1)C(F)(F)F | 66 | 66 | [0.59705738 0.14316407 0.84228726 0.18847658] | [0.14802163 0.20429688 0.85057205 0.40351563] | 13C NMR | 101 MHz | CDCl3 | 162.2, 161.4, 155.3, 152.7, 125.6, 121.8 (q, J = 254.8 Hz), 113.5, 112.6, 111.9, 101.4, 68.4, 67.4 (q, J = 3.1 Hz), 28.9, 28.7, 25.6, 25.3, 18.7 | null | [(162.2, None, None), (161.4, None, None), (155.3, None, None), (152.7, None, None), (125.6, None, None), (121.8, 'q', 254.8), (113.5, None, None), (112.6, None, None), (111.9, None, None), (101.4, None, None), (68.4, None, None), (67.4, 'q', 3.1), (28.9, None, None), (28.7, None, None), (25.6, None, None), (25.3, None... | 17 | 17 | 17 |
10.1039_c8sc03730b | O(CCCCCCOc1ccc2c(C)cc(=O)oc2c1)C(F)(F)F | 66 | 66 | [0.59705738 0.14316407 0.84228726 0.18847658] | [0.14802163 0.20429688 0.85057205 0.40351563] | 19F NMR | 376 MHz | CDCl3 | -60.60 | null | [(-60.6, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCCN1C(=O)c2ccccc2C1=O)C(F)(F)F | 66 | 66 | [0.60755148 0.63398442 0.81411894 0.68476567] | [0.14691699 0.70781253 0.84946742 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.79 (m, 2H), 7.71-7.67 (m, 2H), 3.92 (t, J = 6.5 Hz, 2H), 3.66 (t, J = 7.3 Hz, 2H), 1.71-1.63 (m, 4H), 1.46-1.32 (m, 4H) | null | [('m', [], '2H', 7.83, 7.79), ('m', [], '2H', 7.71, 7.67), ('t', ['6.5Hz'], '2H', 3.92, 3.92), ('t', ['7.3Hz'], '2H', 3.66, 3.66), ('m', [], '4H', 1.71, 1.63), ('m', [], '4H', 1.46, 1.32)] | 16 | 8 | 16 |
10.1039_c8sc03730b | O(CCCCCCN1C(=O)c2ccccc2C1=O)C(F)(F)F | 66 | 66 | [0.60755148 0.63398442 0.81411894 0.68476567] | [0.14691699 0.70781253 0.84946742 0.88828131] | 13C NMR | 101 MHz | CDCl3 | 168.5, 134.0, 132.2, 123.3, 121.7 (q, J = 254.6 Hz), 67.4 (q, J = 3.1 Hz), 37.9, 28.6, 28.5, 26.4, 25.1 | null | [(168.5, None, None), (134.0, None, None), (132.2, None, None), (123.3, None, None), (121.7, 'q', 254.6), (67.4, 'q', 3.1), (37.9, None, None), (28.6, None, None), (28.5, None, None), (26.4, None, None), (25.1, None, None)] | 15 | 11 | 11 |
10.1039_c8sc03730b | O(CCCCCCN1C(=O)c2ccccc2C1=O)C(F)(F)F | 66 | 66 | [0.60755148 0.63398442 0.81411894 0.68476567] | [0.14691699 0.70781253 0.84946742 0.88828131] | 19F NMR | 376 MHz | CDCl3 | -60.63 | null | [(-60.63, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCCOc1ccc(C(C)=O)cc1)C(F)(F)F | 67 | 67 | [0.60202828 0.30546878 0.83179316 0.34921877] | [0.1474693 0.37070315 0.85001971 0.56914065] | 1H NMR | 400 MHz | CDCl3 | 7.92-7.89 (m, 2H), 6.91-6.88 (m, 2H), 4.00 (t, J = 6.4 Hz, 2H), 3.95 (t, J = 6.4 Hz, 2H), 2.53 (s, 3H), 1.84-1.77 (m, 2H), 1.74-1.67 (m, 2H), 1.54-1.41 (m, 4H) | null | [('m', [], '2H', 7.92, 7.89), ('m', [], '2H', 6.91, 6.88), ('t', ['6.4Hz'], '2H', 4.0, 4.0), ('t', ['6.4Hz'], '2H', 3.95, 3.95), ('s', [], '3H', 2.53, 2.53), ('m', [], '2H', 1.84, 1.77), ('m', [], '2H', 1.74, 1.67), ('m', [], '4H', 1.54, 1.41)] | 19 | 9 | 19 |
10.1039_c8sc03730b | O(CCCCCCOc1ccc(C(C)=O)cc1)C(F)(F)F | 67 | 67 | [0.60202828 0.30546878 0.83179316 0.34921877] | [0.1474693 0.37070315 0.85001971 0.56914065] | 13C NMR | 101 MHz | CDCl3 | 196.8, 163.1, 130.6, 130.2, 121.8 (q, J = 254.6 Hz), 114.2, 68.0, 67.4 (q, J = 3.1 Hz), 29.0, 28.7, 26.4, 25.6, 25.3 | null | [(196.8, None, None), (163.1, None, None), (130.6, None, None), (130.2, None, None), (121.8, 'q', 254.6), (114.2, None, None), (68.0, None, None), (67.4, 'q', 3.1), (29.0, None, None), (28.7, None, None), (26.4, None, None), (25.6, None, None), (25.3, None, None)] | 15 | 13 | 13 |
10.1039_c8sc03730b | O(CCCCCCOc1ccc(C(C)=O)cc1)C(F)(F)F | 67 | 67 | [0.60202828 0.30546878 0.83179316 0.34921877] | [0.1474693 0.37070315 0.85001971 0.56914065] | 19F NMR | 376 MHz | CDCl3 | -60.65 | null | [(-60.65, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCCOc1ccc(C#N)cc1)C(F)(F)F | 67 | 67 | [0.6064468 0.77109381 0.82737464 0.80546878] | [0.14857395 0.83750006 0.85001971 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.55 (d, J = 8.6 Hz, 2H), 6.92 (d, J = 8.6 Hz, 2H), 4.01-3.94 (m, 4H), 1.84-1.70 (m, 4H), 1.54-1.46 (m, 4H) | null | [('d', ['8.6Hz'], '2H', 7.55, 7.55), ('d', ['8.6Hz'], '2H', 6.92, 6.92), ('m', [], '4H', 4.01, 3.94), ('m', [], '4H', 1.84, 1.7), ('m', [], '4H', 1.54, 1.46)] | 16 | 8 | 16 |
10.1039_c8sc03730b | O(CCCCCCOc1ccc(C#N)cc1)C(F)(F)F | 67 | 67 | [0.6064468 0.77109381 0.82737464 0.80546878] | [0.14857395 0.83750006 0.85001971 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 162.4, 134.0, 121.8 (q, J = 254.7 Hz), 119.3, 115.3, 103.8, 68.2, 67.4 (q, J = 3.0 Hz), 28.9, 28.7, 25.5, 25.3 | null | [(162.4, None, None), (134.0, None, None), (121.8, 'q', 254.7), (119.3, None, None), (115.3, None, None), (103.8, None, None), (68.2, None, None), (67.4, 'q', 3.0), (28.9, None, None), (28.7, None, None), (25.5, None, None), (25.3, None, None)] | 14 | 12 | 12 |
10.1039_c8sc03730b | O(CCCCCCOc1ccc(C#N)cc1)C(F)(F)F | 67 | 67 | [0.6064468 0.77109381 0.82737464 0.80546878] | [0.14857395 0.83750006 0.85001971 0.88750003] | 19F NMR | 376 MHz | CDCl3 | -60.63 | null | [(-60.63, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCCOc1cccc([N+](=O)[O-])c1)C(F)(F)F | 68 | 68 | [0.60202828 0.41601566 0.83179316 0.44726566] | [0.14691699 0.48203127 0.85001971 0.81093751] | 1H NMR | 400 MHz | CDCl3 | 7.80-7.77 (m, 1H), 7.70 (t, J = 2.3 Hz, 1H), 7.41 (t, J = 8.2 Hz, 1H), 7.22-7.19 (m, 1H), 4.03 (t, J = 6.4 Hz, 2H), 3.97 (t, J = 6.4 Hz, 2H), 1.87-1.80 (m, 2H), 1.76-1.70 (m, 2H), 1.57-1.44 (m, 4H) | null | [('m', [], '1H', 7.8, 7.77), ('t', ['2.3Hz'], '1H', 7.7, 7.7), ('t', ['8.2Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.22, 7.19), ('t', ['6.4Hz'], '2H', 4.03, 4.03), ('t', ['6.4Hz'], '2H', 3.97, 3.97), ('m', [], '2H', 1.87, 1.8), ('m', [], '2H', 1.76, 1.7), ('m', [], '4H', 1.57, 1.44)] | 16 | 10 | 16 |
10.1039_c8sc03730b | O(CCCCCCOc1cccc([N+](=O)[O-])c1)C(F)(F)F | 68 | 68 | [0.60202828 0.41601566 0.83179316 0.44726566] | [0.14691699 0.48203127 0.85001971 0.81093751] | 13C NMR | 101 MHz | CDCl3 | 159.7, 149.3, 130.0, 121.8 (q, J = 254.7 Hz), 121.7, 115.7, 108.7, 68.5, 67.4 (q, J = 3.1 Hz), 28.9, 28.7, 25.6, 25.3 | null | [(159.7, None, None), (149.3, None, None), (130.0, None, None), (121.8, 'q', 254.7), (121.7, None, None), (115.7, None, None), (108.7, None, None), (68.5, None, None), (67.4, 'q', 3.1), (28.9, None, None), (28.7, None, None), (25.6, None, None), (25.3, None, None)] | 13 | 13 | 13 |
10.1039_c8sc03730b | O(CCCCCCOc1cccc([N+](=O)[O-])c1)C(F)(F)F | 68 | 68 | [0.60202828 0.41601566 0.83179316 0.44726566] | [0.14691699 0.48203127 0.85001971 0.81093751] | 19F NMR | 376 MHz | CDCl3 | -60.62 | null | [(-60.62, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(C(F)(F)F)CCCCCCOC1C=CC(C(C2C=CC=CC=2)=O)=CC=1 | 69 | 69 | [0.6009236 0.13847657 0.83068853 0.18535157] | [0.1474693 0.20390626 0.85001971 0.40312503] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.79 (m, 2H), 7.75-7.73 (m, 2H), 7.57-7.52 (m, 1H), 7.47-7.43 (m, 2H), 6.95-6.92 (m, 2H), 4.02 (t, J = 6.4 Hz, 2H), 3.96 (t, J = 6.5 Hz, 2H), 1.86-1.79 (m, 2H), 1.75-1.69 (m, 2H), 1.55-1.47 (m, 4H) | null | [('m', [], '2H', 7.83, 7.79), ('m', [], '2H', 7.75, 7.73), ('m', [], '1H', 7.57, 7.52), ('m', [], '2H', 7.47, 7.43), ('m', [], '2H', 6.95, 6.92), ('t', ['6.4Hz'], '2H', 4.02, 4.02), ('t', ['6.5Hz'], '2H', 3.96, 3.96), ('m', [], '2H', 1.86, 1.79), ('m', [], '2H', 1.75, 1.69), ('m', [], '4H', 1.55, 1.47)] | 21 | 11 | 21 |
10.1039_c8sc03730b | O(C(F)(F)F)CCCCCCOC1C=CC(C(C2C=CC=CC=2)=O)=CC=1 | 69 | 69 | [0.6009236 0.13847657 0.83068853 0.18535157] | [0.1474693 0.20390626 0.85001971 0.40312503] | 13C NMR | 101 MHz | CDCl3 | 195.5, 162.8, 138.4, 132.6, 131.9, 130.0, 129.7, 128.2, 121.8 (q, J = 254.6 Hz), 114.0, 68.0, 67.4 (q, J = 3.1 Hz), 29.0, 28.6, 25.6, 25.3 | null | [(195.5, None, None), (162.8, None, None), (138.4, None, None), (132.6, None, None), (131.9, None, None), (130.0, None, None), (129.7, None, None), (128.2, None, None), (121.8, 'q', 254.6), (114.0, None, None), (68.0, None, None), (67.4, 'q', 3.1), (29.0, None, None), (28.6, None, None), (25.6, None, None), (25.3, None... | 20 | 16 | 16 |
10.1039_c8sc03730b | O(C(F)(F)F)CCCCCCOC1C=CC(C(C2C=CC=CC=2)=O)=CC=1 | 69 | 69 | [0.6009236 0.13847657 0.83068853 0.18535157] | [0.1474693 0.20390626 0.85001971 0.40312503] | 19F NMR | 376 MHz | CDCl3 | -60.66 | null | [(-60.66, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(CCCCCCc1ccccc1)C(F)(F)F | 69 | 69 | [0.62633032 0.65000006 0.82295608 0.68437503] | [0.14691699 0.72578129 0.85057205 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.24 (m, 2H), 7.18-7.15 (m, 3H), 3.91 (t, J = 6.6 Hz, 2H), 2.60 (t, J = 7.8 Hz, 2H), 1.68-1.58 (m, 4H), 1.43-1.31 (m, 4H) | null | [('m', [], '2H', 7.28, 7.24), ('m', [], '3H', 7.18, 7.15), ('t', ['6.6Hz'], '2H', 3.91, 3.91), ('t', ['7.8Hz'], '2H', 2.6, 2.6), ('m', [], '4H', 1.68, 1.58), ('m', [], '4H', 1.43, 1.31)] | 17 | 9 | 17 |
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