Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_adsc.201600364 | O(c1ccc2c(c1)OC(c1ccc3ccccc3c1)=CC2(C)c1ccc2ccccc2c1)C | 4 | 4 | [0.14306067 0.78203128 0.37660848 0.88359378] | [0.39126841 0.78007816 0.85330888 0.88593755] | 13C NMR | 100 MHz | CDCl3 | 159.1, 6.3, 133.40, 133.35, 133.2, 132.0, 131.4, 129.6, 128.6 (2C), 128.3, 12 127.7, 127.6 (2C), 126.5, 126.4, 126.2, 125.9, 124.0, 123.9, 122.6, 110.9, 107.9, 101.1, 55.6, 39.8, 30.7 | null | [(159.1, None, None), (12.0, None, None), (6.3, None, None), (133.4, None, None), (133.35, None, None), (133.2, None, None), (132.0, None, None), (131.4, None, None), (129.6, None, None), (128.6, None, None), (128.3, None, None), (127.7, None, None), (127.6, None, None), (126.5, None, None), (126.4, None, None), (126.2... | 31 | 31 | 26 |
10.1021_acs.orglett.3c02093 | c12ccccc1C1c3ccccc3C2c2ccccc21 | 1 | 1 | [0.63848134 0.50390629 0.74894523 0.57734379] | [0.09223736 0.59843753 0.90414703 0.90781256] | 1H NMR | 200 MHz | CDCl3 | 7.42 (m, 6H), 7.03 (m, 6H), 5.47 (s, 2H) | null | [('m', [], '6H', 7.42, 7.42), ('m', [], '6H', 7.03, 7.03), ('s', [], '2H', 5.47, 5.47)] | 14 | 3 | 14 |
10.1021_acs.orglett.3c02093 | [N+](=O)([O-])c1ccc2c(c1)C1c3ccccc3C2c2ccccc21 | 2 | 2 | [0.55011022 0.20898439 0.6959226 0.28281252] | [0.09168504 0.3125 0.90469937 0.54843752] | 1H NMR | 200 MHz | CDCl3 | 8.23 (d, J = 2.2 Hz, 1H), 7.94 (dd, J = 8.1, 2.2 Hz, 1H), 7.51 (d, J = 8.2 Hz, 1H), 7.53-7.37 (m, 4H), 7.06 (m, 4H), 5.55 (s, 2H) | null | [('d', ['2.2Hz'], '1H', 8.23, 8.23), ('dd', ['8.1Hz', '2.2Hz'], '1H', 7.94, 7.94), ('d', ['8.2Hz'], '1H', 7.51, 7.51), ('m', [], '4H', 7.53, 7.37), ('m', [], '4H', 7.06, 7.06), ('s', [], '2H', 5.55, 5.55)] | 13 | 9 | 13 |
10.1021_acs.orglett.3c02093 | Nc1ccc2c(c1)C1c3ccccc3C2c2ccccc21 | 2 | 2 | [0.57827854 0.63203129 0.76717179 0.71953128] | [0.09168504 0.76093754 0.90469937 0.92343756] | 1H NMR | 200 MHz | DMSO-d6 | 7.44-7.26 (m, 4H), 7.03 (d, J = 7.9 Hz, 1H), 6.95 m, 4H), 6.69 (d, J = 2.2 Hz, 1H), 6.12 (dd, J = 7.8, 2.2 Hz, 1H), 5.37 (s, 2H), 4.88 (s, 2H) | null | [('m', [], '4H', 7.44, 7.26), ('d', ['7.9Hz'], '1H', 7.03, 7.03), ('d', ['2.2Hz'], '1H', 6.69, 6.69), ('dd', ['7.8Hz', '2.2Hz'], '1H', 6.12, 6.12), ('s', [], '2H', 5.37, 5.37), ('s', [], '2H', 4.88, 4.88)] | 15 | 10 | 15 |
10.1021_acs.orglett.3c02093 | Nc1ccc2c(c1)C1c3ccccc3C2c2ccccc21 | 3 | 3 | [0.61804553 0.18505861 0.81025272 0.27265626] | [0.09168504 0.31328128 0.90359469 0.52578126] | 1H NMR | 200 MHz | DMSO-d6 | 7.44-7.26 (m, 4H), 7.03 (d, J = 7.9 Hz, 1H), 6.95 m, 4H), 6.69 (d, J = 2.2 Hz, 1H), 6.12 (dd, J = 7.8, 2.2 Hz, 1H), 5.37 (s, 2H), 4.88 (s, 2H) | null | [('m', [], '4H', 7.44, 7.26), ('d', ['7.9Hz'], '1H', 7.03, 7.03), ('d', ['2.2Hz'], '1H', 6.69, 6.69), ('dd', ['7.8Hz', '2.2Hz'], '1H', 6.12, 6.12), ('s', [], '2H', 5.37, 5.37), ('s', [], '2H', 4.88, 4.88)] | 15 | 10 | 15 |
10.1021_acs.orglett.3c02093 | c1(C(=O)O)cc(Nc2ccc3c(c2)C2c4ccccc4C3c3ccccc32)c(C(=O)O)cc1Nc1ccc2c(c1)C1c3ccccc3C2c2ccccc21 | 5 | 5 | [0.57109837 0.5261719 0.83621172 0.59023439] | [0.09113272 0.64687501 0.90359469 0.90625007] | 13C NMR | 75 MHz | DMSO-d6 | 168.60, 146.78, 145.59, 145.15, 139.16, 138.74, 137.24, 125.00, 124.85, 124.23, 123.61, 123.42, 119.97, 118.88, 115.64, 114.60, 52.61, 51.90 | null | [(168.6, None, None), (146.78, None, None), (145.59, None, None), (145.15, None, None), (139.16, None, None), (138.74, None, None), (137.24, None, None), (125.0, None, None), (124.85, None, None), (124.23, None, None), (123.61, None, None), (123.42, None, None), (119.97, None, None), (118.88, None, None), (115.64, None... | 48 | 18 | 18 |
10.1021_acs.orglett.7b01847 | CC(C)(C)c1ccc(O/C(Cl)=C\Cl)cc1 | 1 | 1 | [0.14166995 0.42500001 0.30018566 0.51406251] | [0.14084148 0.53046879 0.85719987 0.67109379] | 13C NMR | 100 MHz | CDCl3 | 151.5 (s), 147.3 (s), 140.1 (s), 126.6 (d), 116.4 (d), 103.4 (d), 34.3 (s), 31.4 (q) | null | [(151.5, None, None), (147.3, None, None), (140.1, None, None), (126.6, None, None), (116.4, None, None), (103.4, None, None), (34.3, None, None), (31.4, None, None)] | 12 | 8 | 8 |
10.1021_acs.orglett.7b01847 | [Si](C)(C)(C)O/C(=C/CCCCl)OC | 2 | 2 | [0.14222228 0.48632816 0.2587617 0.56054691] | [0.13918451 0.57187502 0.85719987 0.84218751] | 1H NMR | 400 MHz | CDCl3 | 3.60 (t, 1H, J = 7.4 Hz, 2-H), 3.53-3.49 (m, 5H), 5-H2 and OMe), 2.09 (q, 2H, J = 7.4 Hz, 3-H2), 1.80-1.73 (quint, 2H), 4-H2), 0.22 (s, 9H, SiMe3) | null | [('t', ['7.4Hz'], '1H', 3.6, 3.6), ('m', [], '5H', 3.53, 3.49), ('q', ['7.4Hz'], '2H', 2.09, 2.09), ('p', [], '2H', 1.8, 1.73), ('s', [], '9H', 0.22, 0.22)] | 19 | 6 | 19 |
10.1021_acs.orglett.7b01847 | [Si](C)(C)(C)O/C(=C/CCCCl)OC | 2 | 2 | [0.14222228 0.48632816 0.2587617 0.56054691] | [0.13918451 0.57187502 0.85719987 0.84218751] | 13C NMR | 100 MHz | CDCl3 | 154.3 (s), 82.5 (d), 54.6 (q), 44.7 (t), 33.5 (t), 21.8 (t),-0.3 (q) | null | [(154.3, None, None), (82.5, None, None), (54.6, None, None), (44.7, None, None), (33.5, None, None), (21.8, None, None), (-0.3, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.7b01847 | O(/C(=C/c1cccs1)OCC)[Si](C)(C)C | 3 | 3 | [0.14222228 0.14492188 0.23943051 0.2203125 ] | [0.13918451 0.23046877 0.85719987 0.4996094 ] | 1H NMR | 400 MHz | CDCl3 | 6.90-6.89 (m, 1H), 6.83-6.80 (m, 1H), 6.67-6.66 (m, 1H), 4.90 (s, 1H), 2-H), 3.80 (q, J = 6.8 Hz, 2H, OCH2CH3), 1.27 (t, J = 6.8 Hz, 3H, OCH2CH3), 0.25 (s, 9H, SiMe3) | null | [('m', [], '1H', 6.9, 6.89), ('m', [], '1H', 6.83, 6.8), ('m', [], '1H', 6.67, 6.66), ('s', [], '1H', 4.9, 4.9), ('q', ['6.8Hz'], '2H', 3.8, 3.8), ('t', ['6.8Hz'], '3H', 1.27, 1.27), ('s', [], '9H', 0.25, 0.25)] | 18 | 7 | 18 |
10.1021_acs.orglett.7b01847 | C=C(Oc1ccccc1)C(CC)(CC)C(=O)OCC | 9 | 9 | [0.14222228 0.75078128 0.28140679 0.85546882] | [0.14857395 0.87109382 0.85443828 0.88515626] | 1H NMR | 400 MHz | CDCl3 | 7.33 (t, 2H, J = 7.7 Hz, m), 7.12 (t, 1H, J = 7.7 Hz, p), 7.00 (d, 2H, J = 7.7 Hz, o), 4.27 (d, 1H, J = 2.9 Hz, 4-HA), 4.22 (q, 2H, J = 7.0 Hz, OCH2CH3), 4.06 (d, 1H, J = 2.9 Hz, 4-HB), 1.91-1.90 (m, 4H, CH2CH3), 1.29 (t, 3H, J = 7.0 Hz, OCH2CH3), 0.87 (t, 6H, J = 7.5 Hz, CH2CH3) | null | [('t', ['7.7Hz'], '2H', 7.33, 7.33), ('t', ['7.7Hz'], '1H', 7.12, 7.12), ('d', ['7.7Hz'], '2H', 7.0, 7.0), ('d', ['2.9Hz'], '1H', 4.27, 4.27), ('q', ['7.0Hz'], '2H', 4.22, 4.22), ('d', ['2.9Hz'], '1H', 4.06, 4.06), ('m', [], '4H', 1.91, 1.9), ('t', ['7.0Hz'], '3H', 1.29, 1.29), ('t', ['7.5Hz'], '6H', 0.87, 0.87)] | 22 | 8 | 22 |
10.1021_acs.orglett.7b01847 | C=C(Oc1ccccc1)C1(C(=O)OC)CCCCC1 | 10 | 10 | [0.14194611 0.49062501 0.26179944 0.60156254] | [0.13973684 0.61484381 0.8583045 0.77812503] | 1H NMR | 400 MHz | CDCl3 | 7.32 (t, 2H, J = 8.0 Hz, m), 7.12 (t, 1H, J = 8.0 Hz, p), 6.99 (d, 2H, J = 8.0 Hz, o), 4.34 (d, 1H, J = 2.9 Hz, 2-HA), 4.02 (d, 1H, J = 2.9 Hz, 2-HB), 3.75 (s, 3H, OMe), 2.29-2.25 (m, 2H), 1.80-1.34 (m, 8H) | null | [('t', ['8.0Hz'], '2H', 7.32, 7.32), ('t', ['8.0Hz'], '1H', 7.12, 7.12), ('d', ['8.0Hz'], '2H', 6.99, 6.99), ('d', ['2.9Hz'], '1H', 4.34, 4.34), ('d', ['2.9Hz'], '1H', 4.02, 4.02), ('s', [], '3H', 3.75, 3.75), ('m', [], '2H', 2.29, 2.25), ('m', [], '8H', 1.8, 1.34)] | 20 | 8 | 20 |
10.1021_acs.orglett.7b01847 | C=C(Oc1ccccc1)C(CCCC)C(=O)OC | 11 | 11 | [0.14249844 0.19111329 0.2546193 0.3230469 ] | [0.13973684 0.33671878 0.8583045 0.50000004] | 1H NMR | 400 MHz | CDCl3 | 7.33 (t, 2H, J = 7.7 Hz, m), 7.13 (t, 1H, J = 7.7 Hz, p), 7.04 (d, 2H, J = 7.7 Hz, o), 4.29 (d, 1H, J = 2.4 Hz, 2-HA), 4.03 (d, 1H, J = 2.4 Hz, 2-HB), 3.76 (s, 3H, OMe), 3.25 (t, 1H, J = 7.5 Hz, 2-H), 1.94-1.86 (m, 2H), 3-H2), 1.40-1.32 (m, 4H), 4-H2 and 5-H2), 0.93 (t, 3H, J = 7.0 Hz, 6-H3) | null | [('t', ['7.7Hz'], '2H', 7.33, 7.33), ('t', ['7.7Hz'], '1H', 7.13, 7.13), ('d', ['7.7Hz'], '2H', 7.04, 7.04), ('d', ['2.4Hz'], '1H', 4.29, 4.29), ('d', ['2.4Hz'], '1H', 4.03, 4.03), ('s', [], '3H', 3.76, 3.76), ('t', ['7.5Hz'], '1H', 3.25, 3.25), ('m', [], '2H', 1.94, 1.86), ('m', [], '4H', 1.4, 1.32), ('t', ['7.0Hz'], ... | 20 | 10 | 20 |
10.1021_acs.orglett.7b01847 | C=C(Oc1ccccc1)C(CCCCl)C(=O)OC | 12 | 12 | [0.14305075 0.42851565 0.26235178 0.53554689] | [0.14028915 0.55078129 0.85719987 0.71406254] | 1H NMR | 400 MHz | CDCl3 | 7.34 (t, 2H, J = 7.7 Hz, m), 7.15 (t, 1H, J = 7.7 Hz, p), 7.04 (d, 2H, J = 7.7 Hz, o), 4.29 (d, 1H, J = 2.4 Hz, 2-HA), 4.05 (d, 1H, J = 2.4 Hz, 2-HB), 3.77 (s, 3H, OMe), 3.60 (t, 2H, J = 6.5 Hz, 5-H2), 3.27 (t, 1H, J = 7.7 Hz, 2-H), 2.15-2.04 (m, 2H), 3-H2), 1.98-1.85 (m, 2H), 4-H2) | null | [('t', ['7.7Hz'], '2H', 7.34, 7.34), ('t', ['7.7Hz'], '1H', 7.15, 7.15), ('d', ['7.7Hz'], '2H', 7.04, 7.04), ('d', ['2.4Hz'], '1H', 4.29, 4.29), ('d', ['2.4Hz'], '1H', 4.05, 4.05), ('s', [], '3H', 3.77, 3.77), ('t', ['6.5Hz'], '2H', 3.6, 3.6), ('t', ['7.7Hz'], '1H', 3.27, 3.27), ('m', [], '2H', 2.15, 2.04), ('m', [], '... | 17 | 9 | 17 |
10.1021_acs.orglett.7b01847 | C=C(Oc1ccccc1)C(OC)C(=O)OC | 14 | 14 | [0.14332691 0.44257813 0.25489544 0.54257815] | [0.13973684 0.55078129 0.85775221 0.71406254] | 1H NMR | 400 MHz | CDCl3 | 7.35 (t, 2H, J = 7.6 Hz, m), 7.16 (t, 1H, J = 7.6 Hz, p), 7.06 (d, 2H, J = 7.6 Hz, o), 4.59 (d, 1H, J = 2.4 Hz, 4-HA), 4.40 (s, 1H), 2-H), 4.27 (d, 1H, J = 2.4 Hz, 4-HB), 3.85 (s, 3H, COOMe), 3.53 (s, 3H, OMe) | null | [('t', ['7.6Hz'], '2H', 7.35, 7.35), ('t', ['7.6Hz'], '1H', 7.16, 7.16), ('d', ['7.6Hz'], '2H', 7.06, 7.06), ('d', ['2.4Hz'], '1H', 4.59, 4.59), ('s', [], '1H', 4.4, 4.4), ('d', ['2.4Hz'], '1H', 4.27, 4.27), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 3.53, 3.53)] | 14 | 7 | 14 |
10.1021_acs.orglett.7b01847 | C=C(OCCc1ccccc1)C(C)(C)C(=O)OC | 16 | 16 | [0.14222228 0.72109376 0.34547584 0.79843756] | [0.14028915 0.80781254 0.85609524 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.18 (m, 5H), 6-Ph), 4.07 (d, 1H, J = 2.9 Hz, 4-HA), 3.98 (d, 1H, J = 2.9 Hz, 4-HB), 3.86 (t, 2H, J = 6.8 Hz, 5-H2), 3.54 (s, 3H, OMe), 2.94 (t, 2H, J = 6.8 Hz, 6-H2), 1.33 (s, 6H), 2-Me2) | null | [('m', [], '5H', 7.3, 7.18), ('d', ['2.9Hz'], '1H', 4.07, 4.07), ('d', ['2.9Hz'], '1H', 3.98, 3.98), ('t', ['6.8Hz'], '2H', 3.86, 3.86), ('s', [], '3H', 3.54, 3.54), ('t', ['6.8Hz'], '2H', 2.94, 2.94), ('s', [], '6H', 1.33, 1.33)] | 20 | 8 | 20 |
10.1021_acs.orglett.7b01847 | COC(=O)C(C)(C)/C(=C/c1ccc(C#N)cc1)Oc1ccccc1 | 24 | 24 | [0.14249844 0.66132817 0.35237984 0.75351568] | [0.13973684 0.76484379 0.85664758 0.88515626] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, 2H, J = 8.2 Hz), 7.41 (d, 2H, J = 8.2 Hz), 7.13 (t, 2H, J = 8.0 Hz, m), 6.88 (t, 1H, J = 8.0 Hz, p), 6.85 (d, 2H, J = 8.0 Hz, o), 6.24 (s, 1H), 4-H), 3.53 (s, 3H, OMe), 1.51 (s, 6H), 2-Me x 2) | null | [('d', ['8.2Hz'], '2H', 7.45, 7.45), ('d', ['8.2Hz'], '2H', 7.41, 7.41), ('t', ['8.0Hz'], '2H', 7.13, 7.13), ('t', ['8.0Hz'], '1H', 6.88, 6.88), ('d', ['8.0Hz'], '2H', 6.85, 6.85), ('s', [], '1H', 6.24, 6.24), ('s', [], '3H', 3.53, 3.53), ('s', [], '6H', 1.51, 1.51)] | 19 | 8 | 19 |
10.1021_acs.orglett.7b01847 | COC(=O)c1cccc(/C=C(\Oc2ccccc2)C(C)(C)C(=O)OC)c1 | 25 | 25 | [0.14249844 0.40078126 0.37612959 0.49921879] | [0.14028915 0.50820314 0.85719987 0.69257817] | 1H NMR | 400 MHz | CDCl3 | 7.99 (s, 1H), 2-H), 7.74 (d, J = 8.0 Hz, 1H), 6-H), 7.59 (d, J = 8.0 Hz, 1H), 4-H), 7.19 (t, J = 8.0 Hz, 1H), 5-H), 7.10 (t, J = 8.0 Hz, 2H, m), 6.87 (d, J = 8.0 Hz, 2H, o), 6.83 (t, J = 8.0 Hz, 1H, p), 6.27 (s, 1H), 1’-H), 3.86 (s, 3H), 5’-OMe), 3.54 (s, 3H), 4’-OMe), 1.52 (s, 6H), 3’-Me x 2) | null | [('s', [], '1H', 7.99, 7.99), ('d', ['8.0Hz'], '1H', 7.74, 7.74), ('d', ['8.0Hz'], '1H', 7.59, 7.59), ('t', ['8.0Hz'], '1H', 7.19, 7.19), ('t', ['8.0Hz'], '2H', 7.1, 7.1), ('d', ['8.0Hz'], '2H', 6.87, 6.87), ('t', ['8.0Hz'], '1H', 6.83, 6.83), ('s', [], '1H', 6.27, 6.27), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.... | 22 | 11 | 22 |
10.1021_acs.orglett.7b01847 | COC(=O)C(C)(C)/C(=C/c1ccccc1C)Oc1ccccc1 | 26 | 26 | [0.14194611 0.14648438 0.32200227 0.24140626] | [0.13973684 0.25156252 0.85775221 0.43593751] | 1H NMR | 400 MHz | CDCl3 | 7.32 (d, J = 7.8 Hz, 1H), 10-H), 7.02 (t, J = 7.8 Hz, 1H), 7-H), 7.00 (t, J = 8.0 Hz, 2H, m), 6.94 (t, J = 7.8 Hz, 1H), 8-H), 6.89 (t, J = 7.8 Hz, 1H), 9-H), 6.77 (d, J = 8.0 Hz, 2H, o), 6.74 (t, J = 8.0 Hz, 1H, p), 6.23 (s, 1H), 4-H), 3.59 (s, 3H, OMe), 2.30 (s, 3H), 6-Me), 1.54 (s, 6H), 2-Me x 2) | null | [('d', ['7.8Hz'], '1H', 7.32, 7.32), ('t', ['7.8Hz'], '1H', 7.02, 7.02), ('t', ['8.0Hz'], '2H', 7.0, 7.0), ('t', ['7.8Hz'], '1H', 6.94, 6.94), ('t', ['7.8Hz'], '1H', 6.89, 6.89), ('d', ['8.0Hz'], '2H', 6.77, 6.77), ('t', ['8.0Hz'], '1H', 6.74, 6.74), ('s', [], '1H', 6.23, 6.23), ('s', [], '3H', 3.59, 3.59), ('s', [], '... | 22 | 11 | 22 |
10.1021_acs.orglett.7b01847 | COCOc1ccccc1C=C(Oc1ccccc1)C(C)(C)C(=O)OC | 26 | 26 | [0.14332691 0.68671879 0.35514144 0.79062506] | [0.13973684 0.80781254 0.85664758 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 7.51 (d, 1H, J = 8.0 Hz, 6-H), 7.08 (t, 2H, J = 7.8 Hz, m), 7.02 (t, 1H, J = 8.0 Hz, 4-H), 6.96 (d, 1H, J = 8.0 Hz, 3-H), 6.86 (d, 2H, J = 7.8 Hz, o), 6.80 (t, 1H, J = 7.8 Hz, p), 6.72 (t, 1H, J = 8.0 Hz, 5-H), 6.56 (s, 1H), 4-H), 5.21 (s, 2H, OCH2OCH3), 3.534 (s, 3H), 3.528 (s, 3H), 1.52 (s, 6H), 2-Me x 2) | null | [('d', ['8.0Hz'], '1H', 7.51, 7.51), ('t', ['7.8Hz'], '2H', 7.08, 7.08), ('t', ['8.0Hz'], '1H', 7.02, 7.02), ('d', ['8.0Hz'], '1H', 6.96, 6.96), ('d', ['7.8Hz'], '2H', 6.86, 6.86), ('t', ['7.8Hz'], '1H', 6.8, 6.8), ('t', ['8.0Hz'], '1H', 6.72, 6.72), ('s', [], '1H', 6.56, 6.56), ('s', [], '2H', 5.21, 5.21), ('s', [], '... | 24 | 12 | 24 |
10.1021_acs.orglett.7b01847 | [N+](=O)([O-])c1ccccc1/C=C(\Oc1ccccc1)C(C)(C)C(=O)OC | 27 | 27 | [0.14194611 0.44296877 0.32531618 0.54375003] | [0.14028915 0.55078129 0.85719987 0.73515628] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 8.0 Hz, 1H), 3-H), 7.51 (d, J = 8.0 Hz, 1H), 6-H), 7.31 (t, J = 8.0 Hz, 1H), 5-H), 7.15 (t, J = 8.0 Hz, 1H), 4-H), 6.98 (t, J = 8.1 Hz, 2H, m), 6.78 (d, J = 8.1 Hz, 2H, o), 6.72 (t, J = 8.1 Hz, 1H, p), 6.48 (s, 1H), 4-H), 3.66 (s, 3H, OMe), 1.56 (s, 6H), 2-Me x 2) | null | [('d', ['8.0Hz'], '1H', 7.8, 7.8), ('d', ['8.0Hz'], '1H', 7.51, 7.51), ('t', ['8.0Hz'], '1H', 7.31, 7.31), ('t', ['8.0Hz'], '1H', 7.15, 7.15), ('t', ['8.1Hz'], '2H', 6.98, 6.98), ('d', ['8.1Hz'], '2H', 6.78, 6.78), ('t', ['8.1Hz'], '1H', 6.72, 6.72), ('s', [], '1H', 6.48, 6.48), ('s', [], '3H', 3.66, 3.66), ('s', [], '... | 19 | 10 | 19 |
10.1021_acs.orglett.7b01847 | COC(=O)C(C)(C)/C(=C/c1ccccc1N1C(=O)c2ccccc2C1=O)Oc1ccccc1 | 28 | 28 | [0.14277459 0.16757813 0.3410573 0.32382815] | [0.13973684 0.3373047 0.85664758 0.69218753] | 1H NMR | 400 MHz | CDCl3 | 8.00 (dd, 2H, J = 5.3, 3.1 Hz), 7.82 (dd, 2H, J = 5.3, 3.1 Hz), 7.59 (d, 1H, J = 7.7 Hz), 7.21-7.10 (m, 5H), 6.88 (d, 2H, J = 8.0 Hz, o), 6.82 (t, 1H, J = 8.0 Hz, p), 6.03 (s, 1H), 4-H), 3.37 (s, 3H, OMe), 1.31 (s, 6H), 2-Me x 2) | null | [('dd', ['5.3Hz', '3.1Hz'], '2H', 8.0, 8.0), ('dd', ['5.3Hz', '3.1Hz'], '2H', 7.82, 7.82), ('d', ['7.7Hz'], '1H', 7.59, 7.59), ('m', [], '5H', 7.21, 7.1), ('d', ['8.0Hz'], '2H', 6.88, 6.88), ('t', ['8.0Hz'], '1H', 6.82, 6.82), ('s', [], '1H', 6.03, 6.03), ('s', [], '3H', 3.37, 3.37), ('s', [], '6H', 1.31, 1.31)] | 23 | 12 | 23 |
10.1021_acs.orglett.7b01847 | COC(=O)C(C)(C)/C(=C/c1ccc2c(ccn2C)c1)Oc1ccccc1 | 29 | 29 | [0.14277459 0.14746095 0.35431298 0.23964845] | [0.14028915 0.25156252 0.85719987 0.43632815] | 1H NMR | 400 MHz | CDCl3 | 7.65 (s, 1H), 4-H), 7.36 (d, 1H, J = 8.7 Hz, 6-H), 7.10 (t, 2H, J = 7.7 Hz, m), 7.09 (d, 1H, J = 8.7 Hz, 7-H), 6.94 (d, 2H, J = 7.7 Hz, o), 6.93 (d, 1H, J = 3.0 Hz, 2-H), 6.82 (t, 1H, J = 7.7 Hz, p), 6.37 (s, 1H), 4-H), 6.34 (d, 1H, J = 3.0 Hz, 3-H), 3.67 (s, 3H, NMe), 3.47 (s, 3H, OMe), 1.51 (s, 6H), 2-Me x 2) | null | [('s', [], '1H', 7.65, 7.65), ('d', ['8.7Hz'], '1H', 7.36, 7.36), ('t', ['7.7Hz'], '2H', 7.1, 7.1), ('d', ['8.7Hz'], '1H', 7.09, 7.09), ('d', ['7.7Hz'], '2H', 6.94, 6.94), ('d', ['3.0Hz'], '1H', 6.93, 6.93), ('t', ['7.7Hz'], '1H', 6.82, 6.82), ('s', [], '1H', 6.37, 6.37), ('d', ['3.0Hz'], '1H', 6.34, 6.34), ('s', [], '... | 23 | 12 | 23 |
10.1021_acs.orglett.7b01847 | COC(=O)C(C)(C)c1cc2ccccc2[nH]1 | 31 | 31 | [0.14166995 0.14726564 0.31371747 0.21679689] | [0.13918451 0.23046877 0.85664758 0.39296876] | 1H NMR | 400 MHz | CDCl3 | 8.55 (s, 1H, N-H), 7.55 (d, 1H, J = 8.0 Hz), 7.33 (d, 1H, J = 8.0 Hz), 7.15 (t, 1H, J = 8.0 Hz), 7.07 (t, 1H, J = 8.0 Hz), 6.38 (s, 1H), 3-H), 3.71 (s, 3H, OMe), 1.67 (s, 6H), 2-Me x 2) | null | [('s', [], '1H', 8.55, 8.55), ('d', ['8.0Hz'], '1H', 7.55, 7.55), ('d', ['8.0Hz'], '1H', 7.33, 7.33), ('t', ['8.0Hz'], '1H', 7.15, 7.15), ('t', ['8.0Hz'], '1H', 7.07, 7.07), ('s', [], '1H', 6.38, 6.38), ('s', [], '3H', 3.71, 3.71), ('s', [], '6H', 1.67, 1.67)] | 15 | 8 | 15 |
10.1021_acs.orglett.7b01847 | COC(=O)C(C)(C)c1cc2ccccc2o1 | 31 | 31 | [0.14166995 0.57890628 0.30764197 0.63984379] | [0.13918451 0.65781256 0.8583045 0.86328132] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, 1H, J = 8.0 Hz, 4-H), 7.44 (d, 1H, J = 8.0 Hz, 7-H), 7.24 (t, 1H, J = 8.0 Hz, 6-H), 7.19 (t, 1H, J = 8.0 Hz, 5-H), 6.55 (s, 1H), 3-H), 3.68 (s, 3H, OMe), 1.65 (s, 6H), 2-Me x 2) | null | [('d', ['8.0Hz'], '1H', 7.52, 7.52), ('d', ['8.0Hz'], '1H', 7.44, 7.44), ('t', ['8.0Hz'], '1H', 7.24, 7.24), ('t', ['8.0Hz'], '1H', 7.19, 7.19), ('s', [], '1H', 6.55, 6.55), ('s', [], '3H', 3.68, 3.68), ('s', [], '6H', 1.65, 1.65)] | 14 | 7 | 14 |
10.1021_acs.orglett.7b01847 | C=C(CC=C(Oc1ccccc1)C(C)(C)C(=O)OC)C(=O)OCC | 33 | 33 | [0.14222228 0.14316407 0.32006915 0.24277346] | [0.14028915 0.25156252 0.85775221 0.45781253] | 1H NMR | 400 MHz | CDCl3 | 7.23 (t, J = 7.7 Hz, 2H), 10-H x 2), 6.93 (t, J = 7.7 Hz, 1H), 12-H), 6.92 (d, J = 7.7 Hz, 2H), 11-H x 2), 6.14 (d, J = 1.4 Hz, 1H), 8-HA), 5.47 (d, J = 1.4 Hz, 1H), 8-HB), 5.36 (t, J = 7.0 Hz, 1H), 4-H), 4.18 (q, J = 7.2 Hz, 2H, OCH2CH3), 3.53 (s, 3H, OCH3), 2.89 (d, J = 7.2 Hz, 2H), 5-H2), 1.40 (s, 6H), 2-Me2), 1.28 ... | null | [('t', ['7.7Hz'], '2H', 7.23, 7.23), ('t', ['7.7Hz'], '1H', 6.93, 6.93), ('d', ['7.7Hz'], '2H', 6.92, 6.92), ('d', ['1.4Hz'], '1H', 6.14, 6.14), ('d', ['1.4Hz'], '1H', 5.47, 5.47), ('t', ['7.0Hz'], '1H', 5.36, 5.36), ('q', ['7.2Hz'], '2H', 4.18, 4.18), ('s', [], '3H', 3.53, 3.53), ('d', ['7.2Hz'], '2H', 2.89, 2.89), ('... | 24 | 10 | 24 |
10.1021_acs.orglett.7b01847 | COC(=O)C(C)(C)/C(=C/I)Oc1ccccc1 | 34 | 34 | [0.14194611 0.14921876 0.30101414 0.23671876] | [0.14028915 0.25156252 0.85719987 0.43671876] | 1H NMR | 400 MHz | CDCl3 | 7.28 (t, J = 7.5 Hz, 2H), 7-H x 2), 7.00 (t, J = 7.5 Hz, 1H), 8-H), 6.96 (d, J = 7.5 Hz, 2H), 6-H x 2), 6.21 (s, 1H), 4-H), 3.54 (s, 3H, OMe), 1.45 (s, 6H), 2-Me x 2) | null | [('t', ['7.5Hz'], '2H', 7.28, 7.28), ('t', ['7.5Hz'], '1H', 7.0, 7.0), ('d', ['7.5Hz'], '2H', 6.96, 6.96), ('s', [], '1H', 6.21, 6.21), ('s', [], '3H', 3.54, 3.54), ('s', [], '6H', 1.45, 1.45)] | 15 | 6 | 15 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccccc1O | 2 | 2 | [0.15078323 0.11191407 0.29687175 0.18984376] | [0.14857395 0.20078125 0.40374556 0.21328126] | 1H NMR | 600 MHz | CDCl3 | 10.28 (s, 1H), 7.91 (dd, J = 8.1, 1.8 Hz, 1H), 7.53 (ddd, J = 8.7, 7.2, 1.8 Hz, 1H), 7.04 (dd, J = 8.4, 1.1 Hz, 1H), 6.95 (ddd, J = 8.2, 7.1, 1.2 Hz, 1H), 4.74 (q, J = 8.3 Hz, 2H) | null | [('s', [], '1H', 10.28, 10.28), ('dd', ['8.1Hz', '1.8Hz'], '1H', 7.91, 7.91), ('ddd', ['8.7Hz', '7.2Hz', '1.8Hz'], '1H', 7.53, 7.53), ('dd', ['8.4Hz', '1.1Hz'], '1H', 7.04, 7.04), ('ddd', ['8.2Hz', '7.1Hz', '1.2Hz'], '1H', 6.95, 6.95), ('q', ['8.3Hz'], '2H', 4.74, 4.74)] | 7 | 6 | 7 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccccc1O | 2 | 2 | [0.15078323 0.11191407 0.29687175 0.18984376] | [0.14857395 0.20078125 0.40374556 0.21328126] | 13C NMR | 151 MHz | CDCl3 | 168.3, 162.0, 136.7, 130.1, 122.9 (q, J = 277.3 Hz), 119.6, 117.8, 111.0, 60.7 (q, J = 37.3, 36.9 Hz) | null | [(168.3, None, None), (162.0, None, None), (136.7, None, None), (130.1, None, None), (122.9, 'q', 277.3), (119.6, None, None), (117.8, None, None), (111.0, None, None), (60.7, 'q', [37.3, 36.9])] | 9 | 9 | 9 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccccc1O | 2 | 2 | [0.15078323 0.11191407 0.29687175 0.18984376] | [0.14857395 0.20078125 0.40374556 0.21328126] | 19F NMR | 565 MHz | CDCl3 | -73.7 | null | [(-73.7, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | O(CC)C1=Cc2oc3ccccc3c(=O)c2CC1 | 2 | 2 | [0.15133554 0.75937506 0.32338307 0.83593757] | [0.14857395 0.84921881 0.41865818 0.86171876] | 1H NMR | 600 MHz | CDCl3 | 8.22 (dd, J = 7.9, 1.7 Hz, 1H), 7.58 (ddd, J = 8.6, 7.1, 1.7 Hz, 1H), 7.40-7.33 (m, 2H), 5.36 (s, 1H), 4.02 (q, J = 7.0 Hz, 2H), 2.92 (t, J = 8.9 Hz, 2H), 2.52 (t, J = 8.9 Hz, 2H), 1.44 (t, J = 7.1 Hz, 3H) | null | [('dd', ['7.9Hz', '1.7Hz'], '1H', 8.22, 8.22), ('ddd', ['8.6Hz', '7.1Hz', '1.7Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.4, 7.33), ('s', [], '1H', 5.36, 5.36), ('q', ['7.0Hz'], '2H', 4.02, 4.02), ('t', ['8.9Hz'], '2H', 2.92, 2.92), ('t', ['8.9Hz'], '2H', 2.52, 2.52), ('t', ['7.1Hz'], '3H', 1.44, 1.44)] | 14 | 9 | 14 |
10.1039_d1ob00470k | O(CC)C1=Cc2oc3ccccc3c(=O)c2CC1 | 2 | 2 | [0.15133554 0.75937506 0.32338307 0.83593757] | [0.14857395 0.84921881 0.41865818 0.86171876] | 13C NMR | 101 MHz | CDCl3 | 175.5, 169.7, 162.9, 155.5, 132.2, 125.7, 124.4, 124.0, 117.5, 108.7, 91.4, 64.5, 27.5, 18.5, 14.2 | null | [(175.5, None, None), (169.7, None, None), (162.9, None, None), (155.5, None, None), (132.2, None, None), (125.7, None, None), (124.4, None, None), (124.0, None, None), (117.5, None, None), (108.7, None, None), (91.4, None, None), (64.5, None, None), (27.5, None, None), (18.5, None, None), (14.2, None, None)] | 15 | 15 | 15 |
10.1039_d1ob00470k | C=CCCOC1=Cc2oc3ccccc3c(=O)c2CC1 | 3 | 3 | [0.15078323 0.40781252 0.38386206 0.48437504] | [0.14967859 0.49687503 0.41147804 0.50937502] | 1H NMR | 600 MHz | CDCl3 | 8.22 (dd, J = 7.9, 1.7 Hz, 1H), 7.58 (ddd, J = 8.6, 7.0, 1.7 Hz, 1H), 7.40-7.33 (m, 2H), 5.88 (ddt, J = 17.0, 10.2, 6.7 Hz, 1H), 5.37 (s, 1H), 5.25-5.12 (m, 2H), 4.00 (t, J = 6.7 Hz, 2H), 2.92 (t, J = 9.0 Hz, 2H), 2.58-2.51 (m, 4H) | null | [('dd', ['7.9Hz', '1.7Hz'], '1H', 8.22, 8.22), ('ddd', ['8.6Hz', '7.0Hz', '1.7Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.4, 7.33), ('ddt', ['17.0Hz', '10.2Hz', '6.7Hz'], '1H', 5.88, 5.88), ('s', [], '1H', 5.37, 5.37), ('m', [], '2H', 5.25, 5.12), ('t', ['6.7Hz'], '2H', 4.0, 4.0), ('t', ['9.0Hz'], '2H', 2.92, 2.92), ('m... | 16 | 11 | 16 |
10.1039_d1ob00470k | C=CCCOC1=Cc2oc3ccccc3c(=O)c2CC1 | 3 | 3 | [0.15078323 0.40781252 0.38386206 0.48437504] | [0.14967859 0.49687503 0.41147804 0.50937502] | 13C NMR | 151 MHz | CDCl3 | 175.5, 169.6, 162.7, 155.5, 133.7, 132.3, 125.7, 124.5, 124.1, 117.6, 117.5, 108.7, 91.6, 67.9, 33.0, 27.4, 18.5 | null | [(175.5, None, None), (169.6, None, None), (162.7, None, None), (155.5, None, None), (133.7, None, None), (132.3, None, None), (125.7, None, None), (124.5, None, None), (124.1, None, None), (117.6, None, None), (117.5, None, None), (108.7, None, None), (91.6, None, None), (67.9, None, None), (33.0, None, None), (27.4, ... | 17 | 17 | 17 |
10.1039_d1ob00470k | COC1=Cc2oc3ccccc3c(=O)c2C(C)C1 | 4 | 4 | [0.15078323 0.08999024 0.32918243 0.15214845] | [0.14912627 0.18242189 0.41755355 0.19492188] | 1H NMR | 600 MHz | CDCl3 | 8.23 (dd, J = 7.9, 1.6 Hz, 1H), 7.59 (ddd, J = 8.6, 7.1, 1.6 Hz, 1H), 7.40-7.34 (m, 2H), 5.39 (d, J = 2.0 Hz, 1H), 3.83 (s, 3H), 3.49 (p, J = 7.4 Hz, 1H), 2.86 (ddd, J = 17.0, 8.3, 2.1 Hz, 1H), 2.19 (d, J = 17.0 Hz, 1H), 1.14 (d, J = 7.0 Hz, 3H) | null | [('dd', ['7.9Hz', '1.6Hz'], '1H', 8.23, 8.23), ('ddd', ['8.6Hz', '7.1Hz', '1.6Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.4, 7.34), ('d', ['2.0Hz'], '1H', 5.39, 5.39), ('s', [], '3H', 3.83, 3.83), ('p', ['7.4Hz'], '1H', 3.49, 3.49), ('ddd', ['17.0Hz', '8.3Hz', '2.1Hz'], '1H', 2.86, 2.86), ('d', ['17.0Hz'], '1H', 2.19, 2... | 14 | 9 | 14 |
10.1039_d1ob00470k | COC1=Cc2oc3ccccc3c(=O)c2C(C)C1 | 4 | 4 | [0.15078323 0.08999024 0.32918243 0.15214845] | [0.14912627 0.18242189 0.41755355 0.19492188] | 13C NMR | 101 MHz | CDCl3 | 175.2, 168.9, 161.8, 155.6, 132.3, 125.7, 124.4, 124.3, 117.5, 114.2, 90.4, 56.0, 34.8, 24.4, 18.1 | null | [(175.2, None, None), (168.9, None, None), (161.8, None, None), (155.6, None, None), (132.3, None, None), (125.7, None, None), (124.4, None, None), (124.3, None, None), (117.5, None, None), (114.2, None, None), (90.4, None, None), (56.0, None, None), (34.8, None, None), (24.4, None, None), (18.1, None, None)] | 15 | 15 | 15 |
10.1039_d1ob00470k | COC1=Cc2oc3ccccc3c(=O)c2CC1C | 4 | 4 | [0.15133554 0.31503908 0.32918243 0.37558596] | [0.14912627 0.40468751 0.41921052 0.41718751] | 1H NMR | 400 MHz | CDCl3 | 8.22 (dd, J = 7.9, 1.7 Hz, 1H), 7.58 (ddd, J = 8.6, 7.1, 1.8 Hz, 1H), 7.40-7.32 (m, 2H), 5.33 (s, 1H), 3.80 (s, 3H), 2.93 (dd, J = 16.4, 7.8 Hz, 1H), 2.78 (dd, J = 16.4, 6.2 Hz, 1H), 2.69-2.58 (m, 1H), 1.15 (d, J = 7.0 Hz, 3H) | null | [('dd', ['7.9Hz', '1.7Hz'], '1H', 8.22, 8.22), ('ddd', ['8.6Hz', '7.1Hz', '1.8Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.4, 7.32), ('s', [], '1H', 5.33, 5.33), ('s', [], '3H', 3.8, 3.8), ('dd', ['16.4Hz', '7.8Hz'], '1H', 2.93, 2.93), ('dd', ['16.4Hz', '6.2Hz'], '1H', 2.78, 2.78), ('m', [], '1H', 2.69, 2.58), ('d', ['7.... | 14 | 9 | 14 |
10.1039_d1ob00470k | COC1=Cc2oc3ccccc3c(=O)c2CC1C | 4 | 4 | [0.15133554 0.31503908 0.32918243 0.37558596] | [0.14912627 0.40468751 0.41921052 0.41718751] | 13C NMR | 101 MHz | CDCl3 | 176.0, 174.6, 162.0, 155.5, 132.3, 125.6, 124.5, 124.0, 117.5, 107.7, 90.1, 56.1, 32.6, 26.5, 17.3 | null | [(176.0, None, None), (174.6, None, None), (162.0, None, None), (155.5, None, None), (132.3, None, None), (125.6, None, None), (124.5, None, None), (124.0, None, None), (117.5, None, None), (107.7, None, None), (90.1, None, None), (56.1, None, None), (32.6, None, None), (26.5, None, None), (17.3, None, None)] | 15 | 15 | 15 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(Br)ccc1O | 4 | 4 | [0.15188787 0.53710941 0.33746722 0.59726565] | [0.14898819 0.62695312 0.40429787 0.63945315] | 1H NMR | 600 MHz | CDCl3 | 10.22 (s, 1H), 7.99 (d, J = 2.5 Hz, 1H), 7.61 (dd, J = 8.9, 2.5 Hz, 1H), 6.94 (d, J = 8.9 Hz, 1H), 4.75 (q, J = 8.2 Hz, 2H) | null | [('s', [], '1H', 10.22, 10.22), ('d', ['2.5Hz'], '1H', 7.99, 7.99), ('dd', ['8.9Hz', '2.5Hz'], '1H', 7.61, 7.61), ('d', ['8.9Hz'], '1H', 6.94, 6.94), ('q', ['8.2Hz'], '2H', 4.75, 4.75)] | 6 | 5 | 6 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(Br)ccc1O | 4 | 4 | [0.15188787 0.53710941 0.33746722 0.59726565] | [0.14898819 0.62695312 0.40429787 0.63945315] | 13C NMR | 151 MHz | CDCl3 | 167.4, 161.0, 139.6, 132.2, 122.6 (q, J = 277.2 Hz), 119.9, 112.4, 111.3, 61.0 (q, J = 37.0 Hz) | null | [(167.4, None, None), (161.0, None, None), (139.6, None, None), (132.2, None, None), (122.6, 'q', 277.2), (119.9, None, None), (112.4, None, None), (111.3, None, None), (61.0, 'q', 37.0)] | 9 | 9 | 9 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(Br)ccc1O | 4 | 4 | [0.15188787 0.53710941 0.33746722 0.59726565] | [0.14898819 0.62695312 0.40429787 0.63945315] | 19F NMR | 565 MHz | CDCl3 | -73.5 | null | [(-73.5, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccc(Cl)cc1O | 5 | 5 | [0.15105939 0.14746095 0.33746722 0.20859375] | [0.14995474 0.23789065 0.40402173 0.25000002] | 1H NMR | 400 MHz | CDCl3 | 10.36 (s, 1H), 7.83 (d, J = 8.6 Hz, 1H), 7.06 (d, J = 2.1 Hz, 1H), 6.94 (dd, J = 8.6, 2.0 Hz, 1H), 4.74 (q, J = 8.2 Hz, 2H) | null | [('s', [], '1H', 10.36, 10.36), ('d', ['8.6Hz'], '1H', 7.83, 7.83), ('d', ['2.1Hz'], '1H', 7.06, 7.06), ('dd', ['8.6Hz', '2.0Hz'], '1H', 6.94, 6.94), ('q', ['8.2Hz'], '2H', 4.74, 4.74)] | 6 | 5 | 6 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccc(Cl)cc1O | 5 | 5 | [0.15105939 0.14746095 0.33746722 0.20859375] | [0.14995474 0.23789065 0.40402173 0.25000002] | 13C NMR | 101 MHz | CDCl3 | 167.8, 162.4, 142.8, 131.1, 122.7 (q, J = 277.3 Hz), 120.4, 118.0, 109.6, 60.9 (q, J = 37.1 Hz) | null | [(167.8, None, None), (162.4, None, None), (142.8, None, None), (131.1, None, None), (122.7, 'q', 277.3), (120.4, None, None), (118.0, None, None), (109.6, None, None), (60.9, 'q', 37.1)] | 9 | 9 | 9 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccc(Cl)cc1O | 5 | 5 | [0.15105939 0.14746095 0.33746722 0.20859375] | [0.14995474 0.23789065 0.40402173 0.25000002] | 19F NMR | 376 MHz | CDCl3 | -73.6 | null | [(-73.6, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cccc(Cl)c1O | 5 | 5 | [0.15105939 0.59375004 0.30405188 0.67031251] | [0.14940243 0.6824219 0.40457404 0.69492193] | 1H NMR | 600 MHz | CDCl3 | 10.79 (s, 1H), 7.85 (dd, J = 8.1, 1.6 Hz, 1H), 7.64 (dd, J = 7.9, 1.6 Hz, 1H), 6.92 (t, J = 8.0 Hz, 1H), 4.76 (q, J = 8.2 Hz, 2H) | null | [('s', [], '1H', 10.79, 10.79), ('dd', ['8.1Hz', '1.6Hz'], '1H', 7.85, 7.85), ('dd', ['7.9Hz', '1.6Hz'], '1H', 7.64, 7.64), ('t', ['8.0Hz'], '1H', 6.92, 6.92), ('q', ['8.2Hz'], '2H', 4.76, 4.76)] | 6 | 5 | 6 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cccc(Cl)c1O | 5 | 5 | [0.15105939 0.59375004 0.30405188 0.67031251] | [0.14940243 0.6824219 0.40457404 0.69492193] | 13C NMR | 101 MHz | CDCl3 | 168.1, 157.6, 136.9, 128.6, 122.7 (q, J = 277.3 Hz), 122.6, 119.7, 112.3, 61.1 (q, J = 37.4 Hz) | null | [(168.1, None, None), (157.6, None, None), (136.9, None, None), (128.6, None, None), (122.7, 'q', 277.3), (122.6, None, None), (119.7, None, None), (112.3, None, None), (61.1, 'q', 37.4)] | 9 | 9 | 9 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cccc(Cl)c1O | 5 | 5 | [0.15105939 0.59375004 0.30405188 0.67031251] | [0.14940243 0.6824219 0.40457404 0.69492193] | 19F NMR | 376 MHz | CDCl3 | -73.6 | null | [(-73.6, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | COC1=Cc2oc3c(Cl)cccc3c(=O)c2CC1 | 5 | 6 | [0.15078323 0.81953129 0.32863012 0.89765629] | [0.14802163 0.08964844 0.41921052 0.10234375] | 1H NMR | 600 MHz | CDCl3 | 8.12 (dd, J = 7.9, 1.6 Hz, 1H), 7.63 (dd, J = 7.7, 1.6 Hz, 1H), 7.28 (t, J = 7.8 Hz, 1H), 5.46 (s, 1H), 3.83 (s, 3H), 2.91 (t, J = 9.0 Hz, 2H), 2.53 (t, J = 9.0 Hz, 2H) | null | [('dd', ['7.9Hz', '1.6Hz'], '1H', 8.12, 8.12), ('dd', ['7.7Hz', '1.6Hz'], '1H', 7.63, 7.63), ('t', ['7.8Hz'], '1H', 7.28, 7.28), ('s', [], '1H', 5.46, 5.46), ('s', [], '3H', 3.83, 3.83), ('t', ['9.0Hz'], '2H', 2.91, 2.91), ('t', ['9.0Hz'], '2H', 2.53, 2.53)] | 11 | 7 | 11 |
10.1039_d1ob00470k | COC1=Cc2oc3c(Cl)cccc3c(=O)c2CC1 | 5 | 6 | [0.15078323 0.81953129 0.32863012 0.89765629] | [0.14802163 0.08964844 0.41921052 0.10234375] | 13C NMR | 101 MHz | CDCl3 | 174.7, 171.0, 162.8, 151.2, 132.6, 125.4, 124.5, 124.3, 122.3, 108.9, 91.1, 56.1, 27.2, 18.5 | null | [(174.7, None, None), (171.0, None, None), (162.8, None, None), (151.2, None, None), (132.6, None, None), (125.4, None, None), (124.5, None, None), (124.3, None, None), (122.3, None, None), (108.9, None, None), (91.1, None, None), (56.1, None, None), (27.2, None, None), (18.5, None, None)] | 14 | 14 | 14 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccc(F)cc1O | 6 | 6 | [0.15188787 0.20410158 0.33028706 0.26425783] | [0.14995474 0.29316407 0.31896452 0.3060547 ] | 1H NMR | 400 MHz | CDCl3 | 10.49 (d, J = 1.5 Hz, 1H), 7.96-7.89 (m, 1H), 6.76-6.62 (m, 2H), 4.74 (q, J = 8.3 Hz, 2H) | null | [('d', ['1.5Hz'], '1H', 10.49, 10.49), ('m', [], '1H', 7.96, 7.89), ('m', [], '2H', 6.76, 6.62), ('q', ['8.3Hz'], '2H', 4.74, 4.74)] | 6 | 5 | 6 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccc(F)cc1O | 6 | 6 | [0.15188787 0.20410158 0.33028706 0.26425783] | [0.14995474 0.29316407 0.31896452 0.3060547 ] | 13C NMR | 101 MHz | CDCl3 | 169.2 , 167.2 (d, J = 109.2 Hz), 164.1 (d, J = 14.4 Hz), 132.4 (d, J = 11.7 Hz), 122.8 (q, J = 277.1 Hz), 108.0 (d, J = 22.8 Hz), 107.7 (d, J = 2.4 Hz), 104.7 (d, J = 24.3 Hz), 60.8 (q, J = 37.1 Hz) | null | [(169.2, None, None), (167.2, 'd', 109.2), (164.1, 'd', 14.4), (132.4, 'd', 11.7), (122.8, 'q', 277.1), (108.0, 'd', 22.8), (107.7, 'd', 2.4), (104.7, 'd', 24.3), (60.8, 'q', 37.1)] | 9 | 9 | 9 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccc(F)cc1O | 6 | 6 | [0.15188787 0.20410158 0.33028706 0.26425783] | [0.14995474 0.29316407 0.31896452 0.3060547 ] | 19F NMR | 376 MHz | CDCl3 | -73.7,-99.0 | null | [(-73.7, None, None), (-99.0, None, None)] | 4 | 2 | 2 |
10.1039_d1ob00470k | COC1=Cc2oc3cc(F)ccc3c(=O)c2CC1 | 6 | 6 | [0.15188787 0.44296877 0.35403681 0.50546877] | [0.1495405 0.53437504 0.42252443 0.54687504] | 1H NMR | 600 MHz | CDCl3 | 8.20 (dd, J = 8.8, 6.4 Hz, 1H), 7.08-7.03 (m, 2H), 5.34 (s, 1H), 3.79 (s, 3H), 2.88 (t, J = 9.0 Hz, 2H), 2.50 (t, J = 9.0 Hz, 2H) | null | [('dd', ['8.8Hz', '6.4Hz'], '1H', 8.2, 8.2), ('m', [], '2H', 7.08, 7.03), ('s', [], '1H', 5.34, 5.34), ('s', [], '3H', 3.79, 3.79), ('t', ['9.0Hz'], '2H', 2.88, 2.88), ('t', ['9.0Hz'], '2H', 2.5, 2.5)] | 11 | 7 | 11 |
10.1039_d1ob00470k | COC1=Cc2oc3cc(F)ccc3c(=O)c2CC1 | 6 | 6 | [0.15188787 0.44296877 0.35403681 0.50546877] | [0.1495405 0.53437504 0.42252443 0.54687504] | 13C NMR | 101 MHz | CDCl3 | 174.7, 170.6, 165.7, 164.0, 163.0, 156.4 (d, J = 12.1 Hz), 128.0 (d, J = 10.7 Hz), 120.9 (d, J = 2.2 Hz), 113.1 (d, J = 22.7 Hz), 108.7, 104.2 (d, J = 25.0 Hz), 91.0, 56.0, 27.2, 18.4 | null | [(174.7, None, None), (170.6, None, None), (165.7, None, None), (164.0, None, None), (163.0, None, None), (156.4, 'd', 12.1), (128.0, 'd', 10.7), (120.9, 'd', 2.2), (113.1, 'd', 22.7), (108.7, None, None), (104.2, 'd', 25.0), (91.0, None, None), (56.0, None, None), (27.2, None, None), (18.4, None, None)] | 14 | 14 | 15 |
10.1039_d1ob00470k | COC1=Cc2oc3cc(F)ccc3c(=O)c2CC1 | 6 | 6 | [0.15188787 0.44296877 0.35403681 0.50546877] | [0.1495405 0.53437504 0.42252443 0.54687504] | 19F NMR | 376 MHz | CDCl3 | -105.5 | null | [(-105.5, None, None)] | 1 | 1 | 1 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(F)ccc1O | 6 | 6 | [0.15216403 0.68515631 0.32973474 0.74609382] | [0.14843587 0.77500006 0.40374556 0.78750001] | 1H NMR | 600 MHz | CDCl3 | 10.04 (s, 1H), 7.57 (dd, J = 8.5, 3.2 Hz, 1H), 7.32-7.25 (m, 1H), 7.01 (dd, J = 9.2, 4.4 Hz, 1H), 4.75 (q, J = 8.2 Hz, 2H) | null | [('s', [], '1H', 10.04, 10.04), ('dd', ['8.5Hz', '3.2Hz'], '1H', 7.57, 7.57), ('m', [], '1H', 7.32, 7.25), ('dd', ['9.2Hz', '4.4Hz'], '1H', 7.01, 7.01), ('q', ['8.2Hz'], '2H', 4.75, 4.75)] | 6 | 5 | 6 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(F)ccc1O | 6 | 6 | [0.15216403 0.68515631 0.32973474 0.74609382] | [0.14843587 0.77500006 0.40374556 0.78750001] | 13C NMR | 151 MHz | CDCl3 | 167.6 (d, J = 3.1 Hz), 158.3 , 155.2 (d, J = 239.8 Hz), 124.5 (d, J = 23.4 Hz), 122.7 (q, J = 277.3 Hz), 119.3 (d, J = 6.8 Hz), 115.1 (d, J = 24.2 Hz), 110.8 (d, J = 7.7 Hz), 61.0 (q, J = 37.3 Hz) | null | [(167.6, 'd', 3.1), (158.3, None, None), (155.2, 'd', 239.8), (124.5, 'd', 23.4), (122.7, 'q', 277.3), (119.3, 'd', 6.8), (115.1, 'd', 24.2), (110.8, 'd', 7.7), (61.0, 'q', 37.3)] | 9 | 9 | 9 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(F)ccc1O | 6 | 6 | [0.15216403 0.68515631 0.32973474 0.74609382] | [0.14843587 0.77500006 0.40374556 0.78750001] | 19F NMR | 565 MHz | CDCl3 | -73.6,-123.3 | null | [(-73.6, None, None), (-123.3, None, None)] | 4 | 2 | 2 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(I)ccc1O | 7 | 7 | [0.15409714 0.35234378 0.32559235 0.41210941] | [0.14926434 0.44179689 0.40540253 0.45429688] | 1H NMR | 600 MHz | CDCl3 | 10.24 (s, 1H), 8.16 (d, J = 2.4 Hz, 1H), 7.77 (dd, J = 8.8, 2.2 Hz, 1H), 6.82 (d, J = 8.7 Hz, 1H), 4.75 (q, J = 8.2 Hz, 2H) | null | [('s', [], '1H', 10.24, 10.24), ('d', ['2.4Hz'], '1H', 8.16, 8.16), ('dd', ['8.8Hz', '2.2Hz'], '1H', 7.77, 7.77), ('d', ['8.7Hz'], '1H', 6.82, 6.82), ('q', ['8.2Hz'], '2H', 4.75, 4.75)] | 6 | 5 | 6 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(I)ccc1O | 7 | 7 | [0.15409714 0.35234378 0.32559235 0.41210941] | [0.14926434 0.44179689 0.40540253 0.45429688] | 13C NMR | 101 MHz | CDCl3 | 167.2, 161.6, 145.2, 138.2, 122.6 (q, J = 277.3 Hz), 120.2, 113.1, 80.5, 61.0 (q, J = 37.4 Hz) | null | [(167.2, None, None), (161.6, None, None), (145.2, None, None), (138.2, None, None), (122.6, 'q', 277.3), (120.2, None, None), (113.1, None, None), (80.5, None, None), (61.0, 'q', 37.4)] | 9 | 9 | 9 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(I)ccc1O | 7 | 7 | [0.15409714 0.35234378 0.32559235 0.41210941] | [0.14926434 0.44179689 0.40540253 0.45429688] | 19F NMR | 376 MHz | CDCl3 | -73.4 | null | [(-73.4, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(I)cc3c(=O)c2CC1 | 7 | 7 | [0.15326867 0.57343754 0.35017058 0.63437506] | [0.14871203 0.6640625 0.41368732 0.67656253] | 1H NMR | 600 MHz | CDCl3 | 8.52 (d, J = 2.2 Hz, 1H), 7.83 (dd, J = 8.8, 2.2 Hz, 1H), 7.14 (d, J = 8.7 Hz, 1H), 5.36 (s, 1H), 3.82 (s, 3H), 2.90 (t, J = 9.0 Hz, 2H), 2.52 (t, J = 9.0 Hz, 2H) | null | [('d', ['2.2Hz'], '1H', 8.52, 8.52), ('dd', ['8.8Hz', '2.2Hz'], '1H', 7.83, 7.83), ('d', ['8.7Hz'], '1H', 7.14, 7.14), ('s', [], '1H', 5.36, 5.36), ('s', [], '3H', 3.82, 3.82), ('t', ['9.0Hz'], '2H', 2.9, 2.9), ('t', ['9.0Hz'], '2H', 2.52, 2.52)] | 11 | 7 | 11 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(I)cc3c(=O)c2CC1 | 7 | 7 | [0.15326867 0.57343754 0.35017058 0.63437506] | [0.14871203 0.6640625 0.41368732 0.67656253] | 13C NMR | 101 MHz | CDCl3 | 173.9, 171.0, 163.0, 155.0, 140.8, 134.6, 125.7, 119.6, 109.0, 91.0, 88.3, 56.1, 27.2, 18.6 | null | [(173.9, None, None), (171.0, None, None), (163.0, None, None), (155.0, None, None), (140.8, None, None), (134.6, None, None), (125.7, None, None), (119.6, None, None), (109.0, None, None), (91.0, None, None), (88.3, None, None), (56.1, None, None), (27.2, None, None), (18.6, None, None)] | 14 | 14 | 14 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(Cl)cc(Cl)c1O | 7 | 7 | [0.15105939 0.77812503 0.33774339 0.85937507] | [0.14926434 0.86718757 0.40319325 0.87968753] | 1H NMR | 400 MHz | CDCl3 | 10.72 (s, 1H), 7.80 (d, J = 2.6 Hz, 1H), 7.63 (d, J = 2.6 Hz, 1H), 4.77 (q, J = 8.1 Hz, 2H) | null | [('s', [], '1H', 10.72, 10.72), ('d', ['2.6Hz'], '1H', 7.8, 7.8), ('d', ['2.6Hz'], '1H', 7.63, 7.63), ('q', ['8.1Hz'], '2H', 4.77, 4.77)] | 5 | 4 | 5 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(Cl)cc(Cl)c1O | 7 | 7 | [0.15105939 0.77812503 0.33774339 0.85937507] | [0.14926434 0.86718757 0.40319325 0.87968753] | 13C NMR | 101 MHz | CDCl3 | 167.3, 156.4, 136.5, 127.8, 124.3, 123.8, 122.5 (q, J = 277.3 Hz), 112.7, 61.4 (q, J = 37.7 Hz) | null | [(167.3, None, None), (156.4, None, None), (136.5, None, None), (127.8, None, None), (124.3, None, None), (123.8, None, None), (122.5, 'q', 277.3), (112.7, None, None), (61.4, 'q', 37.7)] | 9 | 9 | 9 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1cc(Cl)cc(Cl)c1O | 7 | 7 | [0.15105939 0.77812503 0.33774339 0.85937507] | [0.14926434 0.86718757 0.40319325 0.87968753] | 19F NMR | 376 MHz | CDCl3 | -73.5 | null | [(-73.5, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | O(CC(F)(F)F)C(=O)c1c(C)cccc1O | 8 | 8 | [0.15078323 0.40703128 0.30405188 0.46796879] | [0.14967859 0.49726567 0.40595484 0.50976566] | 1H NMR | 400 MHz | CDCl3 | 10.85 (s, 1H), 7.35 (dd, J = 8.4, 7.5 Hz, 1H), 6.92-6.87 (m, 1H), 6.78 (dt, J = 7.5, 1.0 Hz, 1H), 4.75 (q, J = 8.3 Hz, 2H), 2.58 (s, 3H) | null | [('s', [], '1H', 10.85, 10.85), ('dd', ['8.4Hz', '7.5Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 6.92, 6.87), ('dt', ['7.5Hz', '1.0Hz'], '1H', 6.78, 6.78), ('q', ['8.3Hz'], '2H', 4.75, 4.75), ('s', [], '3H', 2.58, 2.58)] | 9 | 6 | 9 |
10.1039_d1ob00470k | O(CC(F)(F)F)C(=O)c1c(C)cccc1O | 8 | 8 | [0.15078323 0.40703128 0.30405188 0.46796879] | [0.14967859 0.49726567 0.40595484 0.50976566] | 13C NMR | 101 MHz | CDCl3 | 170.1, 163.4, 141.7, 135.3, 122.7 (q, J = 277.2 Hz), 123.4, 115.8, 110.9, 61.0 (q, J = 36.8 Hz), 24.0 | null | [(170.1, None, None), (163.4, None, None), (141.7, None, None), (135.3, None, None), (122.7, 'q', 277.2), (123.4, None, None), (115.8, None, None), (110.9, None, None), (61.0, 'q', 36.8), (24.0, None, None)] | 10 | 10 | 10 |
10.1039_d1ob00470k | O(CC(F)(F)F)C(=O)c1c(C)cccc1O | 8 | 8 | [0.15078323 0.40703128 0.30405188 0.46796879] | [0.14967859 0.49726567 0.40595484 0.50976566] | 19F NMR | 376 MHz | CDCl3 | -73.3 | null | [(-73.3, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | COC1=Cc2oc3cccc(C)c3c(=O)c2CC1 | 8 | 8 | [0.15050707 0.62734376 0.32807778 0.68671879] | [0.14912627 0.71992192 0.41921052 0.73242195] | 1H NMR | 600 MHz | CDCl3 | 7.41 (t, J = 7.8 Hz, 1H), 7.22 (d, J = 8.3 Hz, 1H), 7.08 (d, J = 7.4 Hz, 1H), 5.33 (s, 1H), 3.80 (s, 3H), 2.91 (s, 3H), 2.87 (t, J = 9.0 Hz, 2H), 2.51 (t, J = 8.9 Hz, 2H) | null | [('t', ['7.8Hz'], '1H', 7.41, 7.41), ('d', ['8.3Hz'], '1H', 7.22, 7.22), ('d', ['7.4Hz'], '1H', 7.08, 7.08), ('s', [], '1H', 5.33, 5.33), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.91, 2.91), ('t', ['9.0Hz'], '2H', 2.87, 2.87), ('t', ['8.9Hz'], '2H', 2.51, 2.51)] | 14 | 8 | 14 |
10.1039_d1ob00470k | COC1=Cc2oc3cccc(C)c3c(=O)c2CC1 | 8 | 8 | [0.15050707 0.62734376 0.32807778 0.68671879] | [0.14912627 0.71992192 0.41921052 0.73242195] | 13C NMR | 101 MHz | CDCl3 | 177.9, 169.9, 161.0, 157.0, 140.7, 131.3, 127.2, 122.3, 115.7, 109.6, 90.7, 55.9, 27.3, 22.9, 18.6 | null | [(177.9, None, None), (169.9, None, None), (161.0, None, None), (157.0, None, None), (140.7, None, None), (131.3, None, None), (127.2, None, None), (122.3, None, None), (115.7, None, None), (109.6, None, None), (90.7, None, None), (55.9, None, None), (27.3, None, None), (22.9, None, None), (18.6, None, None)] | 15 | 15 | 15 |
10.1039_d1ob00470k | Cc1ccc(C(=O)OCC(F)(F)F)c(O)c1 | 9 | 9 | [0.15188787 0.09277345 0.3507229 0.15488282] | [0.14940243 0.18242189 0.40291708 0.19492188] | 1H NMR | 400 MHz | CDCl3 | 10.23 (s, 1H), 7.78 (d, J = 8.2 Hz, 1H), 6.85 (s, 1H), 6.76 (dd, J = 8.2, 1.6 Hz, 1H), 4.72 (q, J = 8.3 Hz, 2H), 2.38 (s, 3H) | null | [('s', [], '1H', 10.23, 10.23), ('d', ['8.2Hz'], '1H', 7.78, 7.78), ('s', [], '1H', 6.85, 6.85), ('dd', ['8.2Hz', '1.6Hz'], '1H', 6.76, 6.76), ('q', ['8.3Hz'], '2H', 4.72, 4.72), ('s', [], '3H', 2.38, 2.38)] | 9 | 6 | 9 |
10.1039_d1ob00470k | Cc1ccc(C(=O)OCC(F)(F)F)c(O)c1 | 9 | 9 | [0.15188787 0.09277345 0.3507229 0.15488282] | [0.14940243 0.18242189 0.40291708 0.19492188] | 13C NMR | 101 MHz | CDCl3 | 168.3, 162.0, 148.4, 129.9, 122.9 (q, J = 277.3 Hz), 120.9, 117.9, 108.4, 60.6 (q, J = 36.8 Hz), 21.9 | null | [(168.3, None, None), (162.0, None, None), (148.4, None, None), (129.9, None, None), (122.9, 'q', 277.3), (120.9, None, None), (117.9, None, None), (108.4, None, None), (60.6, 'q', 36.8), (21.9, None, None)] | 10 | 10 | 10 |
10.1039_d1ob00470k | Cc1ccc(C(=O)OCC(F)(F)F)c(O)c1 | 9 | 9 | [0.15188787 0.09277345 0.3507229 0.15488282] | [0.14940243 0.18242189 0.40291708 0.19492188] | 19F NMR | 376 MHz | CDCl3 | -73.6 | null | [(-73.6, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | COC1=Cc2oc3cc(C)ccc3c(=O)c2CC1 | 9 | 9 | [0.15133554 0.3121094 0.36784479 0.37382815] | [0.15009283 0.40468751 0.41865818 0.41718751] | 1H NMR | 400 MHz | CDCl3 | 8.09 (d, J = 8.4 Hz, 1H), 7.15 (t, J = 3.5 Hz, 2H), 5.34 (s, 1H), 3.79 (s, 3H), 2.90 (t, J = 8.9 Hz, 2H), 2.50 (t, J = 9.0 Hz, 2H), 2.45 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.09, 8.09), ('t', ['3.5Hz'], '2H', 7.15, 7.15), ('s', [], '1H', 5.34, 5.34), ('s', [], '3H', 3.79, 3.79), ('t', ['8.9Hz'], '2H', 2.9, 2.9), ('t', ['9.0Hz'], '2H', 2.5, 2.5), ('s', [], '3H', 2.45, 2.45)] | 14 | 8 | 14 |
10.1039_d1ob00470k | COC1=Cc2oc3cc(C)ccc3c(=O)c2CC1 | 9 | 9 | [0.15133554 0.3121094 0.36784479 0.37382815] | [0.15009283 0.40468751 0.41865818 0.41718751] | 13C NMR | 101 MHz | CDCl3 | 175.6, 170.3, 162.5, 155.7, 143.4, 126.0, 125.4, 121.7, 117.3, 108.6, 91.2, 55.9, 27.3, 21.7, 18.5 | null | [(175.6, None, None), (170.3, None, None), (162.5, None, None), (155.7, None, None), (143.4, None, None), (126.0, None, None), (125.4, None, None), (121.7, None, None), (117.3, None, None), (108.6, None, None), (91.2, None, None), (55.9, None, None), (27.3, None, None), (21.7, None, None), (18.5, None, None)] | 15 | 15 | 15 |
10.1039_d1ob00470k | O(CC(F)(F)F)C(=O)c1cccc(C)c1O | 9 | 9 | [0.15105939 0.52421878 0.30432805 0.6039063 ] | [0.14829779 0.62734376 0.84781045 0.73984381] | 1H NMR | 400 MHz | CDCl3 | 10.53 (s, 1H), 7.77 (dd, J = 8.0, 1.7 Hz, 1H), 7.40 (ddt, J = 7.3, 1.7, 0.8 Hz, 1H), 6.85 (t, J = 7.7 Hz, 1H), 4.74 (q, J = 8.3 Hz, 2H), 2.30 (s, 3H) | null | [('s', [], '1H', 10.53, 10.53), ('dd', ['8.0Hz', '1.7Hz'], '1H', 7.77, 7.77), ('ddt', ['7.3Hz', '1.7Hz', '0.8Hz'], '1H', 7.4, 7.4), ('t', ['7.7Hz'], '1H', 6.85, 6.85), ('q', ['8.3Hz'], '2H', 4.74, 4.74), ('s', [], '3H', 2.3, 2.3)] | 9 | 6 | 9 |
10.1039_d1ob00470k | O(CC(F)(F)F)C(=O)c1cccc(C)c1O | 9 | 9 | [0.15105939 0.52421878 0.30432805 0.6039063 ] | [0.14829779 0.62734376 0.84781045 0.73984381] | 13C NMR | 101 MHz | CDCl3 | 168.8, 160.4, 137.5, 127.6, 127.0, 122.9 (q, J = 277.3 Hz), 118.9, 110.2, 60.7 (q, J = 37.3 Hz), 15.6 | null | [(168.8, None, None), (160.4, None, None), (137.5, None, None), (127.6, None, None), (127.0, None, None), (122.9, 'q', 277.3), (118.9, None, None), (110.2, None, None), (60.7, 'q', 37.3), (15.6, None, None)] | 10 | 10 | 10 |
10.1039_d1ob00470k | O(CC(F)(F)F)C(=O)c1cccc(C)c1O | 9 | 9 | [0.15105939 0.52421878 0.30432805 0.6039063 ] | [0.14829779 0.62734376 0.84781045 0.73984381] | 19F NMR | 376 MHz | CDCl3 | -73.6 | null | [(-73.6, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | O(C)C1=Cc2oc3c(C)cccc3c(=O)c2CC1 | 9 | 9 | [0.15050707 0.75703129 0.32973474 0.83593757] | [0.14857395 0.84921881 0.41921052 0.86171876] | 1H NMR | 400 MHz | CDCl3 | 8.07 (dd, J = 8.0, 1.6 Hz, 1H), 7.43 (d, J = 6.9 Hz, 1H), 7.25 (t, J = 7.6 Hz, 1H), 5.42 (s, 1H), 3.83 (s, 3H), 2.93 (t, J = 8.9 Hz, 2H), 2.53 (t, J = 9.0 Hz, 2H), 2.49 (s, 3H) | null | [('dd', ['8.0Hz', '1.6Hz'], '1H', 8.07, 8.07), ('d', ['6.9Hz'], '1H', 7.43, 7.43), ('t', ['7.6Hz'], '1H', 7.25, 7.25), ('s', [], '1H', 5.42, 5.42), ('s', [], '3H', 3.83, 3.83), ('t', ['8.9Hz'], '2H', 2.93, 2.93), ('t', ['9.0Hz'], '2H', 2.53, 2.53), ('s', [], '3H', 2.49, 2.49)] | 14 | 8 | 14 |
10.1039_d1ob00470k | O(C)C1=Cc2oc3c(C)cccc3c(=O)c2CC1 | 9 | 9 | [0.15050707 0.75703129 0.32973474 0.83593757] | [0.14857395 0.84921881 0.41921052 0.86171876] | 13C NMR | 101 MHz | CDCl3 | 175.9, 170.3, 162.3, 154.0, 133.3, 126.7, 124.0, 123.9, 123.3, 108.6, 91.3 56.0, 27.3, 18.6, 15.6 | null | [(175.9, None, None), (91.3, None, None), (170.3, None, None), (162.3, None, None), (154.0, None, None), (133.3, None, None), (126.7, None, None), (124.0, None, None), (123.9, None, None), (123.3, None, None), (108.6, None, None), (56.0, None, None), (27.3, None, None), (18.6, None, None), (15.6, None, None)] | 15 | 15 | 15 |
10.1039_d1ob00470k | COc1ccc(C(=O)OCC(F)(F)F)c(O)c1 | 10 | 10 | [0.1516117 0.15488282 0.35431298 0.21621095] | [0.14912627 0.25664064 0.40485019 0.26875001] | 1H NMR | 400 MHz | CDCl3 | 10.49 (s, 1H), 7.89-7.72 (m, 1H), 6.53-6.46 (m, 2H), 4.71 (q, J = 8.3 Hz, 2H), 3.86 (s, 3H) | null | [('s', [], '1H', 10.49, 10.49), ('m', [], '1H', 7.89, 7.72), ('m', [], '2H', 6.53, 6.46), ('q', ['8.3Hz'], '2H', 4.71, 4.71), ('s', [], '3H', 3.86, 3.86)] | 9 | 6 | 9 |
10.1039_d1ob00470k | COc1ccc(C(=O)OCC(F)(F)F)c(O)c1 | 10 | 10 | [0.1516117 0.15488282 0.35431298 0.21621095] | [0.14912627 0.25664064 0.40485019 0.26875001] | 13C NMR | 101 MHz | CDCl3 | 168.1, 166.5, 164.3, 131.5, 122.9 (q, J = 277.3 Hz), 108.2, 103.9, 100.8, 60.5 (q, J = 37.1 Hz), 55.6 | null | [(168.1, None, None), (166.5, None, None), (164.3, None, None), (131.5, None, None), (122.9, 'q', 277.3), (108.2, None, None), (103.9, None, None), (100.8, None, None), (60.5, 'q', 37.1), (55.6, None, None)] | 10 | 10 | 10 |
10.1039_d1ob00470k | COc1ccc(C(=O)OCC(F)(F)F)c(O)c1 | 10 | 10 | [0.1516117 0.15488282 0.35431298 0.21621095] | [0.14912627 0.25664064 0.40485019 0.26875001] | 19F NMR | 376 MHz | CDCl3 | -73.7 | null | [(-73.7, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | COC1=Cc2oc3cc(OC)ccc3c(=O)c2CC1 | 10 | 10 | [0.1516117 0.38652347 0.37916735 0.44765626] | [0.1488501 0.47851566 0.41230652 0.49101565] | 1H NMR | 600 MHz | CDCl3 | 8.13 (d, J = 8.8 Hz, 1H), 6.94 (dd, J = 8.8, 2.4 Hz, 1H), 6.81 (d, J = 2.4 Hz, 1H), 5.35 (s, 1H), 3.90 (s, 3H), 3.81 (s, 3H), 2.90 (t, J = 9.0 Hz, 2H), 2.52 (t, J = 9.0 Hz, 2H) | null | [('d', ['8.8Hz'], '1H', 8.13, 8.13), ('dd', ['8.8Hz', '2.4Hz'], '1H', 6.94, 6.94), ('d', ['2.4Hz'], '1H', 6.81, 6.81), ('s', [], '1H', 5.35, 5.35), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 3.81, 3.81), ('t', ['9.0Hz'], '2H', 2.9, 2.9), ('t', ['9.0Hz'], '2H', 2.52, 2.52)] | 14 | 8 | 14 |
10.1039_d1ob00470k | COc1ccc(O)c(C(=O)OCC(F)(F)F)c1 | 10 | 10 | [0.1516117 0.59921877 0.35431298 0.66015625] | [0.14857395 0.71093757 0.84946742 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 9.90 (s, 1H), 7.31 (d, J = 3.1 Hz, 1H), 7.16 (dd, J = 9.1, 3.1 Hz, 1H), 6.96 (d, J = 9.1 Hz, 1H), 4.74 (q, J = 8.3 Hz, 2H), 3.81 (s, 3H) | null | [('s', [], '1H', 9.9, 9.9), ('d', ['3.1Hz'], '1H', 7.31, 7.31), ('dd', ['9.1Hz', '3.1Hz'], '1H', 7.16, 7.16), ('d', ['9.1Hz'], '1H', 6.96, 6.96), ('q', ['8.3Hz'], '2H', 4.74, 4.74), ('s', [], '3H', 3.81, 3.81)] | 9 | 6 | 9 |
10.1039_d1ob00470k | COc1ccc(O)c(C(=O)OCC(F)(F)F)c1 | 10 | 10 | [0.1516117 0.59921877 0.35431298 0.66015625] | [0.14857395 0.71093757 0.84946742 0.82500003] | 13C NMR | 101 MHz | CDCl3 | 168.1, 156.5, 152.2, 125.1, 122.8 (q, J = 277.2 Hz), 118.8, 111.8, 110.4, 60.7 (q, J = 37.3 Hz), 55.8 | null | [(168.1, None, None), (156.5, None, None), (152.2, None, None), (125.1, None, None), (122.8, 'q', 277.2), (118.8, None, None), (111.8, None, None), (110.4, None, None), (60.7, 'q', 37.3), (55.8, None, None)] | 10 | 10 | 10 |
10.1039_d1ob00470k | COc1ccc(O)c(C(=O)OCC(F)(F)F)c1 | 10 | 10 | [0.1516117 0.59921877 0.35431298 0.66015625] | [0.14857395 0.71093757 0.84946742 0.82500003] | 19F NMR | 376 MHz | CDCl3 | -73.6 | null | [(-73.6, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(OC)cc3c(=O)c2CC1 | 11 | 11 | [0.15133554 0.0913086 0.3794435 0.15205079] | [0.14967859 0.18242189 0.41976283 0.19492188] | 1H NMR | 600 MHz | CDCl3 | 7.59 (d, J = 3.1 Hz, 1H), 7.30 (d, J = 9.0 Hz, 1H), 7.16 (dd, J = 9.1, 3.1 Hz, 1H), 5.35 (s, 1H), 3.89 (s, 3H), 3.79 (s, 3H), 2.91 (t, J = 8.9 Hz, 2H), 2.51 (t, J = 8.9 Hz, 2H) | null | [('d', ['3.1Hz'], '1H', 7.59, 7.59), ('d', ['9.0Hz'], '1H', 7.3, 7.3), ('dd', ['9.1Hz', '3.1Hz'], '1H', 7.16, 7.16), ('s', [], '1H', 5.35, 5.35), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.79, 3.79), ('t', ['8.9Hz'], '2H', 2.91, 2.91), ('t', ['8.9Hz'], '2H', 2.51, 2.51)] | 14 | 8 | 14 |
10.1039_d1ob00470k | COC1=Cc2oc3ccc(OC)cc3c(=O)c2CC1 | 11 | 11 | [0.15133554 0.0913086 0.3794435 0.15205079] | [0.14967859 0.18242189 0.41976283 0.19492188] | 13C NMR | 101 MHz | CDCl3 | 175.3, 170.2, 162.5, 156.5, 150.3, 124.5, 122.0, 118.8, 108.2, 105.2, 91.2, 55.9, 55.9, 27.3, 18.6 | null | [(175.3, None, None), (170.2, None, None), (162.5, None, None), (156.5, None, None), (150.3, None, None), (124.5, None, None), (122.0, None, None), (118.8, None, None), (108.2, None, None), (105.2, None, None), (91.2, None, None), (55.9, None, None), (55.9, None, None), (27.3, None, None), (18.6, None, None)] | 15 | 15 | 15 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccc(C(F)(F)F)cc1O | 11 | 11 | [0.1516117 0.30312501 0.34906593 0.36640626] | [0.14912627 0.40468751 0.40374556 0.41718751] | 1H NMR | 400 MHz | CDCl3 | 10.39 (s, 1H), 8.05-8.01 (m, 1H), 7.31 (d, J = 1.6 Hz, 1H), 7.19 (dd, J = 8.3, 1.7 Hz, 1H), 4.78 (q, J = 8.2 Hz, 2H) | null | [('s', [], '1H', 10.39, 10.39), ('m', [], '1H', 8.05, 8.01), ('d', ['1.6Hz'], '1H', 7.31, 7.31), ('dd', ['8.3Hz', '1.7Hz'], '1H', 7.19, 7.19), ('q', ['8.2Hz'], '2H', 4.78, 4.78)] | 6 | 5 | 6 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccc(C(F)(F)F)cc1O | 11 | 11 | [0.1516117 0.30312501 0.34906593 0.36640626] | [0.14912627 0.40468751 0.40374556 0.41718751] | 13C NMR | 101 MHz | CDCl3 | 167.6, 161.8, 137.9 (q, J = 33.1 Hz), 131.0, 123.0 (q, J = 273.4 Hz), 122.6 (q, J = 277.3 Hz), 116.0 (q, J = 3.4 Hz), 115.3 (q, J = 4.2 Hz), 113.6, 61.1 (q, J = 37.4 Hz) | null | [(167.6, None, None), (161.8, None, None), (137.9, 'q', 33.1), (131.0, None, None), (123.0, 'q', 273.4), (122.6, 'q', 277.3), (116.0, 'q', 3.4), (115.3, 'q', 4.2), (113.6, None, None), (61.1, 'q', 37.4)] | 10 | 10 | 10 |
10.1039_d1ob00470k | O=C(OCC(F)(F)F)c1ccc(C(F)(F)F)cc1O | 11 | 11 | [0.1516117 0.30312501 0.34906593 0.36640626] | [0.14912627 0.40468751 0.40374556 0.41718751] | 19F NMR | 376 MHz | CDCl3 | -64.1,-73.6 | null | [(-64.1, None, None), (-73.6, None, None)] | 6 | 2 | 2 |
10.1039_d1ob00470k | C=CCOc1ccccc1C(=O)OCC(F)(F)F | 11 | 11 | [0.15105939 0.76718756 0.30405188 0.82812507] | [0.1474693 0.86796878 0.84891508 0.89921878] | 1H NMR | 600 MHz | CDCl3 | 7.90 (dd, J = 7.8, 1.8 Hz, 1H), 7.51 (ddd, J = 8.3, 7.4, 1.8 Hz, 1H), 7.04-6.99 (m, 2H), 6.09 (ddt, J = 17.2, 10.4, 5.1 Hz, 1H), 5.52 (dq, J = 17.3, 1.7 Hz, 1H), 5.33 (dq, J = 10.6, 1.5 Hz, 1H), 4.72-4.64 (m, 4H) | null | [('dd', ['7.8Hz', '1.8Hz'], '1H', 7.9, 7.9), ('ddd', ['8.3Hz', '7.4Hz', '1.8Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 7.04, 6.99), ('ddt', ['17.2Hz', '10.4Hz', '5.1Hz'], '1H', 6.09, 6.09), ('dq', ['17.3Hz', '1.7Hz'], '1H', 5.52, 5.52), ('dq', ['10.6Hz', '1.5Hz'], '1H', 5.33, 5.33), ('m', [], '4H', 4.72, 4.64)] | 11 | 8 | 11 |
10.1039_d1ob00470k | C=CCOc1ccccc1C(=O)OCC(F)(F)F | 11 | 11 | [0.15105939 0.76718756 0.30405188 0.82812507] | [0.1474693 0.86796878 0.84891508 0.89921878] | 13C NMR | 151 MHz | CDCl3 | 164.2, 158.8, 134.5, 132.5, 132.2, 123.3 (q, J = 277.3 Hz), 120.4, 118.3, 117.8, 113.6, 69.6, 60.6 (q, J = 36.4 Hz) | null | [(164.2, None, None), (158.8, None, None), (134.5, None, None), (132.5, None, None), (132.2, None, None), (123.3, 'q', 277.3), (120.4, None, None), (118.3, None, None), (117.8, None, None), (113.6, None, None), (69.6, None, None), (60.6, 'q', 36.4)] | 12 | 12 | 12 |
10.1039_d1ob00470k | C=CCOc1ccccc1C(=O)OCC(F)(F)F | 11 | 11 | [0.15105939 0.76718756 0.30405188 0.82812507] | [0.1474693 0.86796878 0.84891508 0.89921878] | 19F NMR | 565 MHz | CDCl3 | -73.5 | null | [(-73.5, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | C=CCc1cccc(C(=O)OCC(F)(F)F)c1O | 12 | 12 | [0.15133554 0.30195315 0.32476386 0.38476566] | [0.14857395 0.40468751 0.84725811 0.45390628] | 1H NMR | 600 MHz | CDCl3 | 10.56 (s, 1H), 7.81 (dd, J = 8.0, 1.7 Hz, 1H), 7.42 (dd, J = 7.3, 1.6 Hz, 1H), 6.90 (t, J = 7.7 Hz, 1H), 6.13-5.95 (m, 1H), 5.12 (dq, J = 13.8, 1.9 Hz, 2H), 4.74 (q, J = 8.3 Hz, 2H), 3.47 (d, J = 6.6 Hz, 2H) | null | [('s', [], '1H', 10.56, 10.56), ('dd', ['8.0Hz', '1.7Hz'], '1H', 7.81, 7.81), ('dd', ['7.3Hz', '1.6Hz'], '1H', 7.42, 7.42), ('t', ['7.7Hz'], '1H', 6.9, 6.9), ('m', [], '1H', 6.13, 5.95), ('dq', ['13.8Hz', '1.9Hz'], '2H', 5.12, 5.12), ('q', ['8.3Hz'], '2H', 4.74, 4.74), ('d', ['6.6Hz'], '2H', 3.47, 3.47)] | 11 | 8 | 11 |
10.1039_d1ob00470k | C=CCc1cccc(C(=O)OCC(F)(F)F)c1O | 12 | 12 | [0.15133554 0.30195315 0.32476386 0.38476566] | [0.14857395 0.40468751 0.84725811 0.45390628] | 13C NMR | 101 MHz | CDCl3 | 168.8, 159.9, 136.9, 135.9, 128.9, 128.1, 122.9 (q, J = 277.3 Hz), 119.2, 116.1, 110.5, 60.8 (q, J = 36.9 Hz), 33.6 | null | [(168.8, None, None), (159.9, None, None), (136.9, None, None), (135.9, None, None), (128.9, None, None), (128.1, None, None), (122.9, 'q', 277.3), (119.2, None, None), (116.1, None, None), (110.5, None, None), (60.8, 'q', 36.9), (33.6, None, None)] | 12 | 12 | 12 |
10.1039_d1ob00470k | C=CCc1cccc(C(=O)OCC(F)(F)F)c1O | 12 | 12 | [0.15133554 0.30195315 0.32476386 0.38476566] | [0.14857395 0.40468751 0.84725811 0.45390628] | 19F NMR | 376 MHz | CDCl3 | -73.6 | null | [(-73.6, None, None)] | 3 | 1 | 1 |
10.1039_d1ob00470k | C=CCc1cccc2c(=O)c3c(oc12)C=C(OC)CC3 | 12 | 12 | [0.15105939 0.59453128 0.35044673 0.67578132] | [0.1495405 0.70156251 0.41921052 0.71406254] | 1H NMR | 600 MHz | CDCl3 | 8.08 (dd, J = 7.8, 1.8 Hz, 1H), 7.41 (d, J = 7.3 Hz, 1H), 7.26 (t, J = 7.6 Hz, 1H), 6.02 (ddt, J = 20.0, 9.7, 6.6 Hz, 1H), 5.36 (s, 1H), 5.16-5.08 (m, 2H), 3.80 (s, 3H), 3.61 (d, J = 6.7 Hz, 2H), 2.89 (t, J = 8.9 Hz, 2H), 2.50 (t, J = 8.9 Hz, 2H) | null | [('dd', ['7.8Hz', '1.8Hz'], '1H', 8.08, 8.08), ('d', ['7.3Hz'], '1H', 7.41, 7.41), ('t', ['7.6Hz'], '1H', 7.26, 7.26), ('ddt', ['20.0Hz', '9.7Hz', '6.6Hz'], '1H', 6.02, 6.02), ('s', [], '1H', 5.36, 5.36), ('m', [], '2H', 5.16, 5.08), ('s', [], '3H', 3.8, 3.8), ('d', ['6.7Hz'], '2H', 3.61, 3.61), ('t', ['8.9Hz'], '2H', ... | 16 | 10 | 16 |
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