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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.1c03927 | O(C)c1ccc(C#CC(O)c2ccc(CCC=O)cc2)cc1 | 8 | 8 | [0.09762425 0.7625 0.40736689 0.8421875 ] | [0.09402902 0.85625 0.36671317 0.89375 ] | 1H NMR | 400 MHz | CDCl3 | 9.83 (brs, 1H), 7.54 (d, J = 8.0 Hz, 2H), 7.40 (d, J = 8.4 Hz, 2H), 7.23 (d, J = 8.0 Hz, 2H), 6.84 (d, J = 8.4 Hz, 2H), 5.66 (brs, 1H), 3.82 (s, 3H), 2.98 (t, J = 8.0 Hz, 2H), 2.79 (t, J = 8.0 Hz, 2H), 2.24 (brs, 1H) | null | [('brs', [], '1H', 9.83, 9.83), ('d', ['8.0Hz'], '2H', 7.54, 7.54), ('d', ['8.4Hz'], '2H', 7.4, 7.4), ('d', ['8.0Hz'], '2H', 7.23, 7.23), ('d', ['8.4Hz'], '2H', 6.84, 6.84), ('brs', [], '1H', 5.66, 5.66), ('s', [], '3H', 3.82, 3.82), ('t', ['8.0Hz'], '2H', 2.98, 2.98), ('t', ['8.0Hz'], '2H', 2.79, 2.79), ('brs', [], '1... | 18 | 10 | 18 |
10.1021_acs.orglett.1c03927 | COc1ccc(C#CC(O)c2ccc(Br)cc2)cc1 | 9 | 9 | [0.09866133 0.28984375 0.34818392 0.36875 ] | [0.09472041 0.38203125 0.48286666 0.396875 ] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 8.0 Hz, 2H), 7.48 (d, J = 8.0 Hz, 2H), 7.40 (d, J = 7.8 Hz, 2H), 6.85 (d, J = 7.8 Hz, 2H), 5.64 (s, 1H), 3.82 (s, 3H), 2.30 (brs, 1H) | null | [('d', ['8.0Hz'], '2H', 7.53, 7.53), ('d', ['8.0Hz'], '2H', 7.48, 7.48), ('d', ['7.8Hz'], '2H', 7.4, 7.4), ('d', ['7.8Hz'], '2H', 6.85, 6.85), ('s', [], '1H', 5.64, 5.64), ('s', [], '3H', 3.82, 3.82), ('brs', [], '1H', 2.3, 2.3)] | 13 | 7 | 13 |
10.1021_acs.orglett.1c03927 | OC(C#Cc1ccc(Br)cc1)c1ccc(Br)cc1 | 9 | 9 | [0.09873047 0.64570313 0.3332499 0.72460938] | [0.09458213 0.73828125 0.5265625 0.75234375] | 1H NMR | 400 MHz | CDCl3 | 7.56-7.51 (m, 2H), 7.50-7.44 (m, 4H), 7.34-7.29 (m, 2H), 5.64 (d, J = 6.0 Hz, 1H), 2.32 (brs, 1H) | null | [('m', [], '2H', 7.56, 7.51), ('m', [], '4H', 7.5, 7.44), ('m', [], '2H', 7.34, 7.29), ('d', ['6.0Hz'], '1H', 5.64, 5.64), ('brs', [], '1H', 2.32, 2.32)] | 10 | 6 | 10 |
10.1021_acs.orglett.1c03927 | COc1ccc2cc(C#CC(O)c3ccc(Br)cc3)ccc2c1 | 10 | 10 | [0.09817736 0.09980469 0.39298598 0.17871094] | [0.09610319 0.1921875 0.55421809 0.20664062] | 1H NMR | 400 MHz | CDCl3 | 7.91 (s, 1H), 7.69 (d, J = 4.8 Hz, 1H), 7.67 (d, J = 4.8 Hz, 1H), 7.56-7.51 (m, 4H), 7.46 (dd, J = 8.8, 1.6 Hz, 1H), 7.16 (dd, J = 9.2, 2.4 Hz, 1H), 7.10 (d, J = 2.4 Hz, 1H), 5.69 (d, J = 6.0 Hz, 1H), 3.92 (s, 3H), 2.39 (d, J = 6.0 Hz, 1H) | null | [('s', [], '1H', 7.91, 7.91), ('d', ['4.8Hz'], '1H', 7.69, 7.69), ('d', ['4.8Hz'], '1H', 7.67, 7.67), ('m', [], '4H', 7.56, 7.51), ('dd', ['8.8Hz', '1.6Hz'], '1H', 7.46, 7.46), ('dd', ['9.2Hz', '2.4Hz'], '1H', 7.16, 7.16), ('d', ['2.4Hz'], '1H', 7.1, 7.1), ('d', ['6.0Hz'], '1H', 5.69, 5.69), ('s', [], '3H', 3.92, 3.92)... | 15 | 11 | 15 |
10.1021_acs.orglett.1c03927 | Cc1ccccc1C#CC(O)c1ccc(Br)cc1 | 10 | 10 | [0.09796994 0.48164062 0.30199908 0.55429688] | [0.09513524 0.57226562 0.36671317 0.58632812] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.48 (m, 4H), 7.45-7.42 (m, 1H), 7.25-7.19 (m, 2H), 7.19-7.12 (m, 1H), 5.68 (s, 1H), 2.45-2.42 (m, 4H) | null | [('m', [], '4H', 7.53, 7.48), ('m', [], '1H', 7.45, 7.42), ('m', [], '2H', 7.25, 7.19), ('m', [], '1H', 7.19, 7.12), ('s', [], '1H', 5.68, 5.68), ('m', [], '4H', 2.45, 2.42)] | 13 | 9 | 13 |
10.1021_acs.orglett.1c03927 | Cc1cccc(C#CC(O)c2ccc(Br)cc2)c1 | 11 | 11 | [0.09852305 0.10175781 0.33463268 0.17421875] | [0.09513524 0.19179688 0.36698973 0.20664062] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 8.4 Hz, 2H), 7.48 (d, J = 8.4 Hz, 2H), 7.30-7.25 (m, 2H), 7.21 (dd, J = 7.3, 7.3 Hz, 1H), 7.15 (d, J = 7.3 Hz, 1H), 5.64 (s, 1H), 2.46 (s, 1H), 2.32 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.52, 7.52), ('d', ['8.4Hz'], '2H', 7.48, 7.48), ('m', [], '2H', 7.3, 7.25), ('dd', ['7.3Hz', '7.3Hz'], '1H', 7.21, 7.21), ('d', ['7.3Hz'], '1H', 7.15, 7.15), ('s', [], '1H', 5.64, 5.64), ('s', [], '1H', 2.46, 2.46), ('s', [], '3H', 2.32, 2.32)] | 13 | 9 | 13 |
10.1021_acs.orglett.1c03927 | C(#CC(O)c1ccc(Br)cc1)[Si](C)(C)C | 11 | 11 | [0.09845391 0.43476562 0.2887244 0.49648437] | [0.09651802 0.52421875 0.36643661 0.5390625 ] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.49 (m, 2H), 7.43-7.40 (m, 2H), 5.41 (d, J = 5.6 Hz, 1H), 2.23 (d, J = 5.6 Hz, 1H), 0.20 (s, 9H) | null | [('m', [], '2H', 7.53, 7.49), ('m', [], '2H', 7.43, 7.4), ('d', ['5.6Hz'], '1H', 5.41, 5.41), ('d', ['5.6Hz'], '1H', 2.23, 2.23), ('s', [], '9H', 0.2, 0.2)] | 15 | 5 | 15 |
10.1002_chem.201805823 | CC(=O)C=C=C(Cc1ccccc1)C(OCC)=O | 2 | 2 | [0.12206261 0.08808594 0.27008423 0.16445314] | [0.11847253 0.17578127 0.46146294 0.1888672 ] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 2H), 7.23 (d, J = 7.0 Hz, 3H), 5.97 (t, J = 2.6 Hz, 1H), 4.24 (q, J = 7.1 Hz, 2H), 3.74 (dd, J = 15.1, 2.6 Hz, 1H), 3.66 (dd, J = 15.1, 2.8 Hz, 1H), 2.08 (s, 3H), 1.26 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.31, 7.26), ('d', ['7.0Hz'], '3H', 7.23, 7.23), ('t', ['2.6Hz'], '1H', 5.97, 5.97), ('q', ['7.1Hz'], '2H', 4.24, 4.24), ('dd', ['15.1Hz', '2.6Hz'], '1H', 3.74, 3.74), ('dd', ['15.1Hz', '2.8Hz'], '1H', 3.66, 3.66), ('s', [], '3H', 2.08, 2.08), ('t', ['7.1Hz'], '3H', 1.26, 1.26)] | 16 | 8 | 16 |
10.1002_chem.201805823 | CC(=O)C=C=C(Cc1ccccc1)C(OCC)=O | 2 | 2 | [0.12206261 0.08808594 0.27008423 0.16445314] | [0.11847253 0.17578127 0.46146294 0.1888672 ] | 13C NMR | 101 MHz | CDCl3 | 220.7, 196.2, 164.7, 137.7, 129.0, 128.7, 127.1, 105.2, 101.0, 62.0, 35.0, 27.5, 14.3 | null | [(220.7, None, None), (196.2, None, None), (164.7, None, None), (137.7, None, None), (129.0, None, None), (128.7, None, None), (127.1, None, None), (105.2, None, None), (101.0, None, None), (62.0, None, None), (35.0, None, None), (27.5, None, None), (14.3, None, None)] | 15 | 13 | 13 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(C)=O)Cc1ccccc1C | 2 | 2 | [0.12233877 0.35507815 0.2703604 0.44726566] | [0.11819637 0.45859377 0.54127314 0.47187504] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.02 (m, 4H), 5.89 (ddd, J = 3.6, 3.0, 0.7 Hz, 1H), 4.26 (q, J = 7.1 Hz, 2H), 3.71 (t, J = 3.4 Hz, 2H), 2.30 (s, 3H), 2.01 (s, 3H), 1.28 (t, J = 7.1 Hz, 3H) | null | [('m', [], '4H', 7.2, 7.02), ('ddd', ['3.6Hz', '3.0Hz', '0.7Hz'], '1H', 5.89, 5.89), ('q', ['7.1Hz'], '2H', 4.26, 4.26), ('t', ['3.4Hz'], '2H', 3.71, 3.71), ('s', [], '3H', 2.3, 2.3), ('s', [], '3H', 2.01, 2.01), ('t', ['7.1Hz'], '3H', 1.28, 1.28)] | 18 | 10 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(C)=O)Cc1ccccc1C | 2 | 2 | [0.12233877 0.35507815 0.2703604 0.44726566] | [0.11819637 0.45859377 0.54127314 0.47187504] | 13C NMR | 101 MHz | CDCl3 | 220.5, 196.2, 164.8, 136.4, 135.8, 130.6, 129.8, 127.4, 126.3, 104.9, 101.1, 62.0, 32.4, 27.4, 19.6, 14.4 | null | [(220.5, None, None), (196.2, None, None), (164.8, None, None), (136.4, None, None), (135.8, None, None), (130.6, None, None), (129.8, None, None), (127.4, None, None), (126.3, None, None), (104.9, None, None), (101.1, None, None), (62.0, None, None), (32.4, None, None), (27.4, None, None), (19.6, None, None), (14.4, N... | 16 | 16 | 16 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(C)=O)Cc1ccc(C)cc1 | 2 | 2 | [0.12206261 0.63984379 0.28831078 0.71796879] | [0.11833446 0.72890626 0.5379592 0.74296878] | 1H NMR | 400 MHz | CDCl3 | 7.14-7.05 (m, 4H), 5.97 (t, J = 2.7 Hz, 1H), 4.23 (q, J = 7.1 Hz, 2H), 3.69 (dd, J = 15.2, 2.7 Hz, 1H), 3.62 (dd, J = 15.2, 2.8 Hz, 1H), 2.30 (s, 3H), 2.10 (s, 3H), 1.26 (t, J = 7.1 Hz, 3H) | null | [('m', [], '4H', 7.14, 7.05), ('t', ['2.7Hz'], '1H', 5.97, 5.97), ('q', ['7.1Hz'], '2H', 4.23, 4.23), ('dd', ['15.2Hz', '2.7Hz'], '1H', 3.69, 3.69), ('dd', ['15.2Hz', '2.8Hz'], '1H', 3.62, 3.62), ('s', [], '3H', 2.3, 2.3), ('s', [], '3H', 2.1, 2.1), ('t', ['7.1Hz'], '3H', 1.26, 1.26)] | 18 | 8 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(C)=O)Cc1ccc(C)cc1 | 2 | 2 | [0.12206261 0.63984379 0.28831078 0.71796879] | [0.11833446 0.72890626 0.5379592 0.74296878] | 13C NMR | 101 MHz | CDCl3 | 220.7, 196.3, 164.7, 136.6, 134.5, 129.3, 128.8, 105.3, 100.9, 61.9, 34.6, 27.5, 21.1, 14.3 | null | [(220.7, None, None), (196.3, None, None), (164.7, None, None), (136.6, None, None), (134.5, None, None), (129.3, None, None), (128.8, None, None), (105.3, None, None), (100.9, None, None), (61.9, None, None), (34.6, None, None), (27.5, None, None), (21.1, None, None), (14.3, None, None)] | 16 | 14 | 14 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(C)=O)Cc1cccc(OC)c1 | 3 | 3 | [0.12206261 0.08798828 0.31868836 0.16650391] | [0.1187487 0.17734375 0.55452879 0.19140627] | 1H NMR | 400 MHz | CDCl3 | 7.20 (td, J = 7.6, 0.9 Hz, 1H), 6.83-6.79 (m, 1H), 6.79-6.72 (m, 2H), 5.99 (td, J = 2.7, 0.6 Hz, 1H), 4.24 (q, J = 7.1 Hz, 2H), 3.77 (s, 3H), 3.71 (dd, J = 15.1, 2.6 Hz, 1H), 3.63 (dd, J = 15.1, 2.8 Hz, 1H), 2.11 (d, J = 0.6 Hz, 3H), 1.27 (t, J = 7.1 Hz, 3H) | null | [('td', ['7.6Hz', '0.9Hz'], '1H', 7.2, 7.2), ('m', [], '1H', 6.83, 6.79), ('m', [], '2H', 6.79, 6.72), ('td', ['2.7Hz', '0.6Hz'], '1H', 5.99, 5.99), ('q', ['7.1Hz'], '2H', 4.24, 4.24), ('s', [], '3H', 3.77, 3.77), ('dd', ['15.1Hz', '2.6Hz'], '1H', 3.71, 3.71), ('dd', ['15.1Hz', '2.8Hz'], '1H', 3.63, 3.63), ('d', ['0.6H... | 18 | 10 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(C)=O)Cc1cccc(OC)c1 | 3 | 3 | [0.12206261 0.08798828 0.31868836 0.16650391] | [0.1187487 0.17734375 0.55452879 0.19140627] | 13C NMR | 101 MHz | CDCl3 | 220.6, 196.2, 164.7, 159.9, 139.2, 129.7, 121.3, 114.8, 112.3, 105.0, 100.9, 62.0, 55.3, 35.0, 27.5, 14.3 | null | [(220.6, None, None), (196.2, None, None), (164.7, None, None), (159.9, None, None), (139.2, None, None), (129.7, None, None), (121.3, None, None), (114.8, None, None), (112.3, None, None), (105.0, None, None), (100.9, None, None), (62.0, None, None), (55.3, None, None), (35.0, None, None), (27.5, None, None), (14.3, N... | 16 | 16 | 16 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(C)=O)Cc1ccc(C(F)(F)F)cc1 | 3 | 3 | [0.12233877 0.35859376 0.31261285 0.43671876] | [0.1187487 0.44921879 0.6114177 0.46171878] | 1H NMR | 400 MHz | CDCl3 | 7.54 (d, J = 8.0 Hz, 2H), 7.36 (d, J = 8.0 Hz, 2H), 6.03-6.02 (m, 1H), 4.22 (q, J = 7.1 Hz, 2H), 3.78 (dd, J = 15.1, 2.6 Hz, 1H), 3.72 (dd, J = 15.1, 2.6 Hz, 1H), 2.11 (s, 3H), 1.25 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.54, 7.54), ('d', ['8.0Hz'], '2H', 7.36, 7.36), ('m', [], '1H', 6.03, 6.02), ('q', ['7.1Hz'], '2H', 4.22, 4.22), ('dd', ['15.1Hz', '2.6Hz'], '1H', 3.78, 3.78), ('dd', ['15.1Hz', '2.6Hz'], '1H', 3.72, 3.72), ('s', [], '3H', 2.11, 2.11), ('t', ['7.1Hz'], '3H', 1.25, 1.25)] | 15 | 7 | 15 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(C)=O)Cc1ccc(C(F)(F)F)cc1 | 3 | 3 | [0.12233877 0.35859376 0.31261285 0.43671876] | [0.1187487 0.44921879 0.6114177 0.46171878] | 13C NMR | 101 MHz | CDCl3 | 220.3, 195.6, 164.4, 141.8, 129.40 (q, J = 32.4 Hz), 129.3, 125.6 (q, J = 3.8 Hz), 124.2 (q, J = 272.0 Hz), 104.1, 100.9, 62.1, 34.8, 27.6, 14.2 | null | [(220.3, None, None), (195.6, None, None), (164.4, None, None), (141.8, None, None), (129.4, 'q', 32.4), (129.3, None, None), (125.6, 'q', 3.8), (124.2, 'q', 272.0), (104.1, None, None), (100.9, None, None), (62.1, None, None), (34.8, None, None), (27.6, None, None), (14.2, None, None)] | 16 | 14 | 14 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(C)=O)Cc1ccc(C(F)(F)F)cc1 | 3 | 3 | [0.12233877 0.35859376 0.31261285 0.43671876] | [0.1187487 0.44921879 0.6114177 0.46171878] | 19F NMR | 377 MHz | CDCl3 | -62.5 | null | [(-62.5, None, None)] | 3 | 1 | 1 |
10.1002_chem.201805823 | CC(=O)C=C=C(Cc1ccc(Br)cc1)C(OCC)=O | 3 | 3 | [0.12261493 0.65234375 0.30073797 0.73046882] | [0.1180583 0.74179693 0.53354064 0.75507817] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.38 (m, 2H), 7.14-7.08 (m, 2H), 6.01 (td, J = 2.6, 0.6 Hz, 1H), 4.23 (q, J = 7.1 Hz, 2H), 3.68 (dd, J = 15.1, 2.6 Hz, 1H), 3.61 (dd, J = 15.1, 2.7 Hz, 1H), 2.12 (d, J = 0.6 Hz, 3H), 1.26 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.44, 7.38), ('m', [], '2H', 7.14, 7.08), ('td', ['2.6Hz', '0.6Hz'], '1H', 6.01, 6.01), ('q', ['7.1Hz'], '2H', 4.23, 4.23), ('dd', ['15.1Hz', '2.6Hz'], '1H', 3.68, 3.68), ('dd', ['15.1Hz', '2.7Hz'], '1H', 3.61, 3.61), ('d', ['0.6Hz'], '3H', 2.12, 2.12), ('t', ['7.1Hz'], '3H', 1.26, 1.26)] | 15 | 7 | 15 |
10.1002_chem.201805823 | CC(=O)C=C=C(Cc1ccc(Br)cc1)C(OCC)=O | 3 | 3 | [0.12261493 0.65234375 0.30073797 0.73046882] | [0.1180583 0.74179693 0.53354064 0.75507817] | 13C NMR | 101 MHz | CDCl3 | 220.4, 195.9, 164.5, 136.7, 131.8, 130.7, 121.0, 104.6, 100.9, 62.1, 34.5, 27.6, 14.3 | null | [(220.4, None, None), (195.9, None, None), (164.5, None, None), (136.7, None, None), (131.8, None, None), (130.7, None, None), (121.0, None, None), (104.6, None, None), (100.9, None, None), (62.1, None, None), (34.5, None, None), (27.6, None, None), (14.3, None, None)] | 15 | 13 | 13 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(C)=O)Cc1ccc([N+](=O)[O-])cc1 | 4 | 4 | [0.12233877 0.11074219 0.31509827 0.18710938] | [0.11888677 0.19882813 0.52304659 0.21132814] | 1H NMR | 400 MHz | CDCl3 | 8.23-8.08 (m, 2H), 7.47-7.37 (m, 2H), 6.06 (t, J = 2.5 Hz, 1H), 4.23 (q, J = 7.1 Hz, 2H), 3.82 (dd, J = 15.1, 2.5 Hz, 1H), 3.77 (dd, J = 15.1, 2.5 Hz, 1H), 2.14 (s, 3H), 1.26 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.23, 8.08), ('m', [], '2H', 7.47, 7.37), ('t', ['2.5Hz'], '1H', 6.06, 6.06), ('q', ['7.1Hz'], '2H', 4.23, 4.23), ('dd', ['15.1Hz', '2.5Hz'], '1H', 3.82, 3.82), ('dd', ['15.1Hz', '2.5Hz'], '1H', 3.77, 3.77), ('s', [], '3H', 2.14, 2.14), ('t', ['7.1Hz'], '3H', 1.26, 1.26)] | 15 | 7 | 15 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(C)=O)Cc1ccc([N+](=O)[O-])cc1 | 4 | 4 | [0.12233877 0.11074219 0.31509827 0.18710938] | [0.11888677 0.19882813 0.52304659 0.21132814] | 13C NMR | 101 MHz | CDCl3 | 220.1, 195.3, 164.3, 147.2, 145.3, 129.9, 124.0, 103.7, 100.9, 62.3, 34.9, 27.8, 14.3 | null | [(220.1, None, None), (195.3, None, None), (164.3, None, None), (147.2, None, None), (145.3, None, None), (129.9, None, None), (124.0, None, None), (103.7, None, None), (100.9, None, None), (62.3, None, None), (34.9, None, None), (27.8, None, None), (14.3, None, None)] | 15 | 13 | 13 |
10.1002_chem.201805823 | CC(=O)C=C=C(C)C(=O)OCC | 4 | 4 | [0.12275301 0.37988285 0.20670558 0.45781253] | [0.11847253 0.46875004 0.46367224 0.48281251] | 1H NMR | 400 MHz | CDCl3 | 5.98 (q, J = 3.1 Hz, 1H), 4.22 (q, J = 7.1 Hz, 2H), 2.23 (d, J = 0.6 Hz, 3H), 2.00 (d, J = 3.1 Hz, 3H), 1.26 (t, J = 7.2 Hz, 3H) | null | [('q', ['3.1Hz'], '1H', 5.98, 5.98), ('q', ['7.1Hz'], '2H', 4.22, 4.22), ('d', ['0.6Hz'], '3H', 2.23, 2.23), ('d', ['3.1Hz'], '3H', 2.0, 2.0), ('t', ['7.2Hz'], '3H', 1.26, 1.26)] | 12 | 5 | 12 |
10.1002_chem.201805823 | CC(=O)C=C=C(C)C(=O)OCC | 4 | 4 | [0.12275301 0.37988285 0.20670558 0.45781253] | [0.11847253 0.46875004 0.46367224 0.48281251] | 13C NMR | 101 MHz | CDCl3 | 220.0, 196.5, 165.2, 100.1, 99.6, 61.8, 27.5, 14.5, 14.3 | null | [(220.0, None, None), (196.5, None, None), (165.2, None, None), (100.1, None, None), (99.6, None, None), (61.8, None, None), (27.5, None, None), (14.5, None, None), (14.3, None, None)] | 9 | 9 | 9 |
10.1002_chem.201805823 | CCC(=C=CC(C)=O)C(OCC)=O | 4 | 4 | [0.12233877 0.62734376 0.22507019 0.70390628] | [0.11985333 0.71640631 0.44296026 0.72890626] | 1H NMR | 400 MHz | CDCl3 | 6.05 (td, J = 3.3, 0.6 Hz, 1H), 4.21 (q, J = 7.1 Hz, 2H), 2.39 (qdd, J = 7.4, 3.3, 2.2 Hz, 2H), 2.22 (d, J = 0.6 Hz, 3H), 1.25 (t, J = 7.1 Hz, 3H), 1.08 (t, J = 7.4 Hz, 3H) | null | [('td', ['3.3Hz', '0.6Hz'], '1H', 6.05, 6.05), ('q', ['7.1Hz'], '2H', 4.21, 4.21), ('qdd', ['7.4Hz', '3.3Hz', '2.2Hz'], '2H', 2.39, 2.39), ('d', ['0.6Hz'], '3H', 2.22, 2.22), ('t', ['7.1Hz'], '3H', 1.25, 1.25), ('t', ['7.4Hz'], '3H', 1.08, 1.08)] | 14 | 6 | 14 |
10.1002_chem.201805823 | CCC(=C=CC(C)=O)C(OCC)=O | 4 | 4 | [0.12233877 0.62734376 0.22507019 0.70390628] | [0.11985333 0.71640631 0.44296026 0.72890626] | 13C NMR | 101 MHz | CDCl3 | 219.7, 196.6, 164.9, 106.6, 101.2, 61.7, 27.4, 22.0, 14.3, 12.3 | null | [(219.7, None, None), (196.6, None, None), (164.9, None, None), (106.6, None, None), (101.2, None, None), (61.7, None, None), (27.4, None, None), (22.0, None, None), (14.3, None, None), (12.3, None, None)] | 10 | 10 | 10 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(=O)CC)Cc1ccccc1 | 5 | 5 | [0.1215103 0.08808594 0.26953192 0.16621094] | [0.11888677 0.17714845 0.46339607 0.19082033] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 2H), 7.25-7.18 (m, 3H), 5.98 (t, J = 2.8 Hz, 1H), 4.23 (q, J = 7.1 Hz, 2H), 3.72 (dd, J = 15.1, 2.7 Hz, 1H), 3.66 (dd, J = 15.2, 2.8 Hz, 1H), 2.49 (dq, J = 17.0, 7.4 Hz, 1H), 2.34 (dq, J = 17.0, 7.3 Hz, 1H), 1.26 (t, J = 7.1 Hz, 3H), 1.00 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.31, 7.26), ('m', [], '3H', 7.25, 7.18), ('t', ['2.8Hz'], '1H', 5.98, 5.98), ('q', ['7.1Hz'], '2H', 4.23, 4.23), ('dd', ['15.1Hz', '2.7Hz'], '1H', 3.72, 3.72), ('dd', ['15.2Hz', '2.8Hz'], '1H', 3.66, 3.66), ('dq', ['17.0Hz', '7.4Hz'], '1H', 2.49, 2.49), ('dq', ['17.0Hz', '7.3Hz'], '1H', 2.34, 2.34), (... | 18 | 9 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(=O)CC)Cc1ccccc1 | 5 | 5 | [0.1215103 0.08808594 0.26953192 0.16621094] | [0.11888677 0.17714845 0.46339607 0.19082033] | 13C NMR | 101 MHz | CDCl3 | 220.0, 199.2, 164.8, 137.7, 129.0, 128.6, 127.0, 105.1, 100.0, 61.9, 35.0, 33.5, 14.3, 8.2 | null | [(220.0, None, None), (199.2, None, None), (164.8, None, None), (137.7, None, None), (129.0, None, None), (128.6, None, None), (127.0, None, None), (105.1, None, None), (100.0, None, None), (61.9, None, None), (35.0, None, None), (33.5, None, None), (14.3, None, None), (8.2, None, None)] | 16 | 14 | 14 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(Cc1ccccc1)=O)Cc1ccccc1 | 5 | 5 | [0.12261493 0.35820315 0.28554919 0.43515627] | [0.1187487 0.44609378 0.53354064 0.46015626] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.26 (m, 4H), 7.26-7.19 (m, 4H), 7.08 (ddt, J = 7.4, 1.4, 0.7 Hz, 2H), 6.11-5.97 (m, 1H), 4.27-4.11 (m, 2H), 3.85-3.50 (m, 4H), 1.27-1.19 (m, 3H) | null | [('m', [], '4H', 7.35, 7.26), ('m', [], '4H', 7.26, 7.19), ('ddt', ['7.4Hz', '1.4Hz', '0.7Hz'], '2H', 7.08, 7.08), ('m', [], '1H', 6.11, 5.97), ('m', [], '2H', 4.27, 4.11), ('m', [], '4H', 3.85, 3.5), ('m', [], '3H', 1.27, 1.19)] | 20 | 11 | 20 |
10.1002_chem.201805823 | CCOC(=O)C(=C=CC(Cc1ccccc1)=O)Cc1ccccc1 | 5 | 5 | [0.12261493 0.35820315 0.28554919 0.43515627] | [0.1187487 0.44609378 0.53354064 0.46015626] | 13C NMR | 101 MHz | CDCl3 | 220.6, 195.8, 164.6, 137.6, 134.1, 129.4, 129.0, 128.7, 128.6, 127.1, 127.0, 105.4, 100.3, 62.0, 47.0, 34.9, 14.2 | null | [(220.6, None, None), (195.8, None, None), (164.6, None, None), (137.6, None, None), (134.1, None, None), (129.4, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (127.1, None, None), (127.0, None, None), (105.4, None, None), (100.3, None, None), (62.0, None, None), (47.0, None, None), (34.9,... | 21 | 17 | 17 |
10.1002_chem.201805823 | c1(C(=O)C=C=C(C(OCC)=O)Cc2ccccc2)ccccc1 | 5 | 5 | [0.12261493 0.6277344 0.2689796 0.7050782 ] | [0.11792022 0.71601567 0.53381681 0.73007818] | 1H NMR | 400 MHz | CDCl3 | 7.87-7.83 (m, 2H), 7.58-7.53 (m, 1H), 7.43-7.37 (m, 2H), 7.20-7.14 (m, 3H), 7.07-7.02 (m, 2H), 6.53 (t, J = 2.7 Hz, 1H), 4.35-4.21 (m, 2H), 3.62 (dd, J = 2.6, 1.7 Hz, 2H), 1.31 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.87, 7.83), ('m', [], '1H', 7.58, 7.53), ('m', [], '2H', 7.43, 7.37), ('m', [], '3H', 7.2, 7.14), ('m', [], '2H', 7.07, 7.02), ('t', ['2.7Hz'], '1H', 6.53, 6.53), ('m', [], '2H', 4.35, 4.21), ('dd', ['2.6Hz', '1.7Hz'], '2H', 3.62, 3.62), ('t', ['7.1Hz'], '3H', 1.31, 1.31)] | 18 | 10 | 18 |
10.1002_chem.201805823 | CC(=O)C=C=C(Cc1ccccc1)C(OC(C)(C)C)=O | 6 | 6 | [0.12316725 0.08999024 0.27671208 0.16894533] | [0.1187487 0.18027344 0.49819221 0.19394532] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 2H), 7.24-7.18 (m, 3H), 5.92 (t, J = 2.8 Hz, 1H), 3.69 (dd, J = 15.2, 2.7 Hz, 1H), 3.62 (dd, J = 15.2, 2.8 Hz, 1H), 2.08 (s, 3H), 1.45 (s, 9H) | null | [('m', [], '2H', 7.31, 7.26), ('m', [], '3H', 7.24, 7.18), ('t', ['2.8Hz'], '1H', 5.92, 5.92), ('dd', ['15.2Hz', '2.7Hz'], '1H', 3.69, 3.69), ('dd', ['15.2Hz', '2.8Hz'], '1H', 3.62, 3.62), ('s', [], '3H', 2.08, 2.08), ('s', [], '9H', 1.45, 1.45)] | 20 | 7 | 20 |
10.1002_chem.201805823 | CC(=O)C=C=C(Cc1ccccc1)C(OC(C)(C)C)=O | 6 | 6 | [0.12316725 0.08999024 0.27671208 0.16894533] | [0.1187487 0.18027344 0.49819221 0.19394532] | 13C NMR | 101 MHz | CDCl3 | 220.6, 196.5, 163.7, 137.9, 128.9, 128.6, 127.0, 106.5, 100.6, 82.5, 34.9, 28.1, 27.3 | null | [(220.6, None, None), (196.5, None, None), (163.7, None, None), (137.9, None, None), (128.9, None, None), (128.6, None, None), (127.0, None, None), (106.5, None, None), (100.6, None, None), (82.5, None, None), (34.9, None, None), (28.1, None, None), (27.3, None, None)] | 17 | 13 | 13 |
10.1002_chem.201805823 | C=C=C(Cc1ccc(Br)cc1)C(OCC)=O | 6 | 6 | [0.65615555 0.47265629 0.83621172 0.52109377] | [0.11653942 0.55117189 0.87984499 0.78945314] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.36 (m, 2H), 7.15-7.06 (m, 2H), 5.10 (t, J = 2.6 Hz, 2H), 4.18 (q, J = 7.1 Hz, 2H), 3.51 (t, J = 2.6 Hz, 2H), 1.25 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.41, 7.36), ('m', [], '2H', 7.15, 7.06), ('t', ['2.6Hz'], '2H', 5.1, 5.1), ('q', ['7.1Hz'], '2H', 4.18, 4.18), ('t', ['2.6Hz'], '2H', 3.51, 3.51), ('t', ['7.1Hz'], '3H', 1.25, 1.25)] | 13 | 6 | 13 |
10.1002_chem.201805823 | C=C=C(Cc1ccc(Br)cc1)C(OCC)=O | 6 | 6 | [0.65615555 0.47265629 0.83621172 0.52109377] | [0.11653942 0.55117189 0.87984499 0.78945314] | 13C NMR | 101 MHz | CDCl3 | 214.4, 166.8, 138.2, 131.5, 130.7, 120.4, 100.0, 79.6, 61.3, 34.5, 14.3 | null | [(214.4, None, None), (166.8, None, None), (138.2, None, None), (131.5, None, None), (130.7, None, None), (120.4, None, None), (100.0, None, None), (79.6, None, None), (61.3, None, None), (34.5, None, None), (14.3, None, None)] | 13 | 11 | 11 |
10.1002_chem.201805823 | CC=C=C(Cc1ccc(Br)cc1)C(OCC)=O | 6 | 7 | [0.65560326 0.82343754 0.83565943 0.87968753] | [0.11819637 0.0875 0.86935094 0.23613282] | 1H NMR | 500 MHz | CDCl3 | 7.40-7.37 (m, 2H), 7.11-7.08 (m, 2H), 5.46 (qt, J = 7.3, 2.4 Hz, 1H), 4.16 (qd, J = 7.1, 1.7 Hz, 2H), 3.51 (dd, J = 15.1, 2.4 Hz, 1H), 3.46 (dd, J = 15.1, 2.4 Hz, 1H), 1.70 (d, J = 7.3 Hz, 3H), 1.24 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.4, 7.37), ('m', [], '2H', 7.11, 7.08), ('qt', ['7.3Hz', '2.4Hz'], '1H', 5.46, 5.46), ('qd', ['7.1Hz', '1.7Hz'], '2H', 4.16, 4.16), ('dd', ['15.1Hz', '2.4Hz'], '1H', 3.51, 3.51), ('dd', ['15.1Hz', '2.4Hz'], '1H', 3.46, 3.46), ('d', ['7.3Hz'], '3H', 1.7, 1.7), ('t', ['7.1Hz'], '3H', 1.24, 1.24)] | 15 | 7 | 15 |
10.1002_chem.201805823 | CC=C=C(Cc1ccc(Br)cc1)C(OCC)=O | 6 | 7 | [0.65560326 0.82343754 0.83565943 0.87968753] | [0.11819637 0.0875 0.86935094 0.23613282] | 13C NMR | 126 MHz | CDCl3 | 211.2, 167.2, 138.7, 131.4, 130.7, 120.1, 99.8, 90.5, 61.2, 35.0, 14.4, 13.2 | null | [(211.2, None, None), (167.2, None, None), (138.7, None, None), (131.4, None, None), (130.7, None, None), (120.1, None, None), (99.8, None, None), (90.5, None, None), (61.2, None, None), (35.0, None, None), (14.4, None, None), (13.2, None, None)] | 14 | 12 | 12 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1ccccc1 | 8 | 8 | [0.12095797 0.42890626 0.24854379 0.53671877] | [0.11819637 0.54765628 0.58877259 0.56171879] | 1H NMR | 400 MHz | CDCl3 | 7.90 (s, 1H), 7.47 (dd, J = 16.2, 1.0 Hz, 1H), 7.44-7.37 (m, 5H), 6.95 (d, J = 16.2 Hz, 1H), 4.34 (q, J = 7.1 Hz, 2H), 2.28 (s, 3H), 1.38 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 7.9, 7.9), ('dd', ['16.2Hz', '1.0Hz'], '1H', 7.47, 7.47), ('m', [], '5H', 7.44, 7.37), ('d', ['16.2Hz'], '1H', 6.95, 6.95), ('q', ['7.1Hz'], '2H', 4.34, 4.34), ('s', [], '3H', 2.28, 2.28), ('t', ['7.1Hz'], '3H', 1.38, 1.38)] | 16 | 9 | 16 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1ccccc1 | 8 | 8 | [0.12095797 0.42890626 0.24854379 0.53671877] | [0.11819637 0.54765628 0.58877259 0.56171879] | 13C NMR | 101 MHz | CDCl3 | 198.8, 166.4, 145.9, 135.4, 134.7, 132.3, 130.4, 130.0, 128.8, 128.2, 61.5, 28.5, 14.4 | null | [(198.8, None, None), (166.4, None, None), (145.9, None, None), (135.4, None, None), (134.7, None, None), (132.3, None, None), (130.4, None, None), (130.0, None, None), (128.8, None, None), (128.2, None, None), (61.5, None, None), (28.5, None, None), (14.4, None, None)] | 15 | 13 | 13 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C\c1ccccc1 | 8 | 8 | [0.12123413 0.70546876 0.24881994 0.81328128] | [0.1187487 0.82500003 0.59263881 0.83750006] | 1H NMR | 400 MHz | CDCl3 | 7.35 (s, 5H), 7.23 (dd, J = 16.0, 0.8 Hz, 1H), 6.99 (s, 1H), 6.27 (d, J = 16.0 Hz, 1H), 4.29 (q, J = 7.2 Hz, 2H), 2.31 (s, 3H), 1.23 (t, J = 7.2 Hz, 3H) | null | [('s', [], '5H', 7.35, 7.35), ('dd', ['16.0Hz', '0.8Hz'], '1H', 7.23, 7.23), ('s', [], '1H', 6.99, 6.99), ('d', ['16.0Hz'], '1H', 6.27, 6.27), ('q', ['7.2Hz'], '2H', 4.29, 4.29), ('s', [], '3H', 2.31, 2.31), ('t', ['7.2Hz'], '3H', 1.23, 1.23)] | 16 | 9 | 16 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C\c1ccccc1 | 8 | 8 | [0.12123413 0.70546876 0.24881994 0.81328128] | [0.1187487 0.82500003 0.59263881 0.83750006] | 13C NMR | 101 MHz | CDCl3 | 197.8, 167.7, 141.3, 140.7, 134.5, 132.3, 129.8, 129.0, 128.8, 128.5, 61.8, 28.2, 14.0 | null | [(197.8, None, None), (167.7, None, None), (141.3, None, None), (140.7, None, None), (134.5, None, None), (132.3, None, None), (129.8, None, None), (129.0, None, None), (128.8, None, None), (128.5, None, None), (61.8, None, None), (28.2, None, None), (14.0, None, None)] | 15 | 13 | 13 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1ccccc1C | 9 | 9 | [0.11985333 0.15449219 0.24854379 0.26269533] | [0.11819637 0.27382814 0.65726023 0.28710939] | 1H NMR | 400 MHz | CDCl3 | 7.99 (s, 1H), 7.32-7.27 (m, 2H), 7.22 (dd, J = 10.6, 6.7 Hz, 2H), 7.18-7.15 (m, 1H), 6.91 (d, J = 16.3 Hz, 1H), 4.34 (q, J = 7.1 Hz, 2H), 2.32 (s, 3H), 2.22 (s, 3H), 1.38 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 7.99, 7.99), ('m', [], '2H', 7.32, 7.27), ('dd', ['10.6Hz', '6.7Hz'], '2H', 7.22, 7.22), ('m', [], '1H', 7.18, 7.15), ('d', ['16.3Hz'], '1H', 6.91, 6.91), ('q', ['7.1Hz'], '2H', 4.34, 4.34), ('s', [], '3H', 2.32, 2.32), ('s', [], '3H', 2.22, 2.22), ('t', ['7.1Hz'], '3H', 1.38, 1.38)] | 18 | 11 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1ccccc1C | 9 | 9 | [0.11985333 0.15449219 0.24854379 0.26269533] | [0.11819637 0.27382814 0.65726023 0.28710939] | 13C NMR | 101 MHz | CDCl3 | 198.8, 166.3, 145.7, 137.5, 135.5, 133.7, 132.0, 130.5, 130.1, 129.8, 128.7, 125.9, 61.4, 28.2, 20.1, 14.3 | null | [(198.8, None, None), (166.3, None, None), (145.7, None, None), (137.5, None, None), (135.5, None, None), (133.7, None, None), (132.0, None, None), (130.5, None, None), (130.1, None, None), (129.8, None, None), (128.7, None, None), (125.9, None, None), (61.4, None, None), (28.2, None, None), (20.1, None, None), (14.3, ... | 16 | 16 | 16 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C\c1ccccc1C | 9 | 9 | [0.12040566 0.45390628 0.24881994 0.56171879] | [0.11833446 0.57265626 0.66057412 0.58671878] | 1H NMR | 400 MHz | CDCl3 | 7.27 (dd, J = 16.0, 0.8 Hz, 1H), 7.23 (s, 1H), 7.22-7.20 (m, 2H), 7.20-7.17 (m, 1H), 7.16-7.10 (m, 1H), 6.37 (d, J = 16.0 Hz, 1H), 4.15 (q, J = 7.1 Hz, 2H), 2.34 (s, 3H), 2.32 (s, 3H), 1.07 (t, J = 7.1 Hz, 3H) | null | [('dd', ['16.0Hz', '0.8Hz'], '1H', 7.27, 7.27), ('s', [], '1H', 7.23, 7.23), ('m', [], '2H', 7.22, 7.2), ('m', [], '1H', 7.2, 7.17), ('m', [], '1H', 7.16, 7.1), ('d', ['16.0Hz'], '1H', 6.37, 6.37), ('q', ['7.1Hz'], '2H', 4.15, 4.15), ('s', [], '3H', 2.34, 2.34), ('s', [], '3H', 2.32, 2.32), ('t', ['7.1Hz'], '3H', 1.07,... | 18 | 11 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C\c1ccccc1C | 9 | 9 | [0.12040566 0.45390628 0.24881994 0.56171879] | [0.11833446 0.57265626 0.66057412 0.58671878] | 13C NMR | 101 MHz | CDCl3 | 198.0, 167.4, 140.9, 140.7, 136.9, 134.3, 133.2, 130.3, 129.4, 128.5, 127.9, 125.9, 61.4, 28.3, 20.0, 13.8 | null | [(198.0, None, None), (167.4, None, None), (140.9, None, None), (140.7, None, None), (136.9, None, None), (134.3, None, None), (133.2, None, None), (130.3, None, None), (129.4, None, None), (128.5, None, None), (127.9, None, None), (125.9, None, None), (61.4, None, None), (28.3, None, None), (20.0, None, None), (13.8, ... | 16 | 16 | 16 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1ccc(C)cc1 | 9 | 9 | [0.12178646 0.75312504 0.27091271 0.86093756] | [0.11709173 0.87343751 0.65394629 0.88593754] | 1H NMR | 500 MHz | CDCl3 | 7.87 (s, 1H), 7.47 (dd, J = 16.2, 1.0 Hz, 1H), 7.28 (d, J = 8.1 Hz, 2H), 7.22 (d, J = 8.0 Hz, 2H), 6.95 (d, J = 16.2 Hz, 1H), 4.31 (q, J = 7.1 Hz, 2H), 2.37 (s, 3H), 2.28 (s, 3H), 1.36 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 7.87, 7.87), ('dd', ['16.2Hz', '1.0Hz'], '1H', 7.47, 7.47), ('d', ['8.1Hz'], '2H', 7.28, 7.28), ('d', ['8.0Hz'], '2H', 7.22, 7.22), ('d', ['16.2Hz'], '1H', 6.95, 6.95), ('q', ['7.1Hz'], '2H', 4.31, 4.31), ('s', [], '3H', 2.37, 2.37), ('s', [], '3H', 2.28, 2.28), ('t', ['7.2Hz'], '3H', 1.36, 1.36)] | 18 | 9 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1ccc(C)cc1 | 9 | 9 | [0.12178646 0.75312504 0.27091271 0.86093756] | [0.11709173 0.87343751 0.65394629 0.88593754] | 13C NMR | 126 MHz | CDCl3 | 198.9, 166.4, 146.2, 140.5, 135.8, 131.9, 131.8, 130.5, 129.5, 127.0, 61.4, 28.4, 21.5, 14.3 | null | [(198.9, None, None), (166.4, None, None), (146.2, None, None), (140.5, None, None), (135.8, None, None), (131.9, None, None), (131.8, None, None), (130.5, None, None), (129.5, None, None), (127.0, None, None), (61.4, None, None), (28.4, None, None), (21.5, None, None), (14.3, None, None)] | 16 | 14 | 14 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C\c1ccc(C)cc1 | 10 | 10 | [0.12040566 0.24453126 0.27118888 0.35312502] | [0.11598709 0.36367189 0.65836486 0.3777344 ] | 1H NMR | 500 MHz | CDCl3 | 7.30 (d, J = 7.9 Hz, 3H), 7.20 (d, J = 8.0 Hz, 2H), 6.99 (s, 1H), 6.28 (d, J = 16.0 Hz, 1H), 4.36 (q, J = 7.2 Hz, 2H), 2.40 (s, 3H), 2.35 (s, 3H), 1.31 (t, J = 7.2 Hz, 3H) | null | [('d', ['7.9Hz'], '3H', 7.3, 7.3), ('d', ['8.0Hz'], '2H', 7.2, 7.2), ('s', [], '1H', 6.99, 6.99), ('d', ['16.0Hz'], '1H', 6.28, 6.28), ('q', ['7.2Hz'], '2H', 4.36, 4.36), ('s', [], '3H', 2.4, 2.4), ('s', [], '3H', 2.35, 2.35), ('t', ['7.2Hz'], '3H', 1.31, 1.31)] | 18 | 9 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C\c1ccc(C)cc1 | 10 | 10 | [0.12040566 0.24453126 0.27118888 0.35312502] | [0.11598709 0.36367189 0.65836486 0.3777344 ] | 13C NMR | 126 MHz | CDCl3 | 198.0, 168.0, 141.7, 140.9, 140.3, 131.6, 131.3, 129.5, 129.1, 127.9, 61.8, 28.2, 21.6, 14.0 | null | [(198.0, None, None), (168.0, None, None), (141.7, None, None), (140.9, None, None), (140.3, None, None), (131.6, None, None), (131.3, None, None), (129.5, None, None), (129.1, None, None), (127.9, None, None), (61.8, None, None), (28.2, None, None), (21.6, None, None), (14.0, None, None)] | 16 | 14 | 14 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1cccc(OC)c1 | 10 | 10 | [0.12261493 0.52187501 0.30101414 0.62968753] | [0.11985333 0.640625 0.64952773 0.65468751] | 1H NMR | 400 MHz | CDCl3 | 7.84 (s, 1H), 7.47 (dd, J = 16.2, 1.0 Hz, 1H), 7.31 (t, J = 7.9 Hz, 1H), 6.96-6.93 (m, 2H), 6.93-6.90 (m, 1H), 6.89-6.86 (m, 1H), 4.31 (q, J = 7.1 Hz, 2H), 3.79 (s, 3H), 2.26 (s, 3H), 1.36 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 7.84, 7.84), ('dd', ['16.2Hz', '1.0Hz'], '1H', 7.47, 7.47), ('t', ['7.9Hz'], '1H', 7.31, 7.31), ('m', [], '2H', 6.96, 6.93), ('m', [], '1H', 6.93, 6.9), ('m', [], '1H', 6.89, 6.86), ('q', ['7.1Hz'], '2H', 4.31, 4.31), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 2.26, 2.26), ('t', ['7.1Hz'], '3H', 1.36... | 18 | 11 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1cccc(OC)c1 | 10 | 10 | [0.12261493 0.52187501 0.30101414 0.62968753] | [0.11985333 0.640625 0.64952773 0.65468751] | 13C NMR | 101 MHz | CDCl3 | 198.6, 166.2, 159.7, 145.7, 135.8, 135.4, 132.2, 129.8, 128.2, 122.9, 115.9, 115.4, 61.4, 55.4, 28.3, 14.3 | null | [(198.6, None, None), (166.2, None, None), (159.7, None, None), (145.7, None, None), (135.8, None, None), (135.4, None, None), (132.2, None, None), (129.8, None, None), (128.2, None, None), (122.9, None, None), (115.9, None, None), (115.4, None, None), (61.4, None, None), (55.4, None, None), (28.3, None, None), (14.3, ... | 16 | 16 | 16 |
10.1002_chem.201805823 | CC(=O)/C=C/C(=C/c1cccc(OC)c1)C(=O)OCC | 11 | 11 | [0.11985333 0.08725586 0.299081 0.1951172 ] | [0.11722982 0.20625001 0.67272519 0.21914064] | 1H NMR | 400 MHz | CDCl3 | 7.22-7.18 (m, 1H), 7.15 (d, J = 16.0 Hz, 1H), 6.89-6.86 (m, 2H), 6.84-6.80 (m, 2H), 6.18 (d, J = 16.0 Hz, 1H), 4.23 (q, J = 7.2 Hz, 2H), 3.73 (s, 3H), 2.24 (s, 3H), 1.18 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 7.22, 7.18), ('d', ['16.0Hz'], '1H', 7.15, 7.15), ('m', [], '2H', 6.89, 6.86), ('m', [], '2H', 6.84, 6.8), ('d', ['16.0Hz'], '1H', 6.18, 6.18), ('q', ['7.2Hz'], '2H', 4.23, 4.23), ('s', [], '3H', 3.73, 3.73), ('s', [], '3H', 2.24, 2.24), ('t', ['7.2Hz'], '3H', 1.18, 1.18)] | 18 | 11 | 18 |
10.1002_chem.201805823 | CC(=O)/C=C/C(=C/c1cccc(OC)c1)C(=O)OCC | 11 | 11 | [0.11985333 0.08725586 0.299081 0.1951172 ] | [0.11722982 0.20625001 0.67272519 0.21914064] | 13C NMR | 101 MHz | CDCl3 | 197.8, 167.7, 159.8, 141.3, 140.5, 135.8, 132.6, 129.8, 128.5, 121.5, 115.6, 114.1, 61.8, 55.4, 28.2, 14.0 | null | [(197.8, None, None), (167.7, None, None), (159.8, None, None), (141.3, None, None), (140.5, None, None), (135.8, None, None), (132.6, None, None), (129.8, None, None), (128.5, None, None), (121.5, None, None), (115.6, None, None), (114.1, None, None), (61.8, None, None), (55.4, None, None), (28.2, None, None), (14.0, ... | 16 | 16 | 16 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1ccc(C(F)(F)F)cc1 | 11 | 11 | [0.12206261 0.38789063 0.29217701 0.49882815] | [0.11930102 0.51015626 0.72906176 0.52421878] | 1H NMR | 400 MHz | CDCl3 | 7.84 (s, 1H), 7.66 (d, J = 8.3 Hz, 2H), 7.47 (d, J = 8.0 Hz, 2H), 7.35 (dd, J = 16.2, 1.0 Hz, 1H), 6.96 (dd, J = 16.1, 0.6 Hz, 1H), 4.33 (q, J = 7.1 Hz, 2H), 2.27 (s, 3H), 1.37 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 7.84, 7.84), ('d', ['8.3Hz'], '2H', 7.66, 7.66), ('d', ['8.0Hz'], '2H', 7.47, 7.47), ('dd', ['16.2Hz', '1.0Hz'], '1H', 7.35, 7.35), ('dd', ['16.1Hz', '0.6Hz'], '1H', 6.96, 6.96), ('q', ['7.1Hz'], '2H', 4.33, 4.33), ('s', [], '3H', 2.27, 2.27), ('t', ['7.2Hz'], '3H', 1.37, 1.37)] | 15 | 8 | 15 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1ccc(C(F)(F)F)cc1 | 11 | 11 | [0.12206261 0.38789063 0.29217701 0.49882815] | [0.11930102 0.51015626 0.72906176 0.52421878] | 13C NMR | 101 MHz | CDCl3 | 198.3, 165.9, 143.5, 138.1 (q, J = 1.3 Hz), 134.1, 133.0, 131.4 (q, J = 32.9 Hz), 130.4, 130.1, 125.7 (q, J = 3.8 Hz), 123.9 (q, J = 272.3 Hz), 61.7, 28.7, 14.3 | null | [(198.3, None, None), (165.9, None, None), (143.5, None, None), (138.1, 'q', 1.3), (134.1, None, None), (133.0, None, None), (131.4, 'q', 32.9), (130.4, None, None), (130.1, None, None), (125.7, 'q', 3.8), (123.9, 'q', 272.3), (61.7, None, None), (28.7, None, None), (14.3, None, None)] | 16 | 14 | 14 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1ccc(C(F)(F)F)cc1 | 11 | 11 | [0.12206261 0.38789063 0.29217701 0.49882815] | [0.11930102 0.51015626 0.72906176 0.52421878] | 19F NMR | 377 MHz | CDCl3 | -62.9 | null | [(-62.9, None, None)] | 3 | 1 | 1 |
10.1002_chem.201805823 | CC(=O)/C=C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)OCC | 11 | 11 | [0.12123413 0.69062504 0.29217701 0.80312501] | [0.11930102 0.81328128 0.73292799 0.82734379] | 1H NMR | 400 MHz | CDCl3 | 7.60 (d, J = 8.2 Hz, 2H), 7.45 (d, J = 8.2 Hz, 2H), 7.25-7.19 (m, 1H), 7.00 (s, 1H), 6.32 (d, J = 16.0 Hz, 1H), 4.28 (q, J = 7.2 Hz, 2H), 2.32 (s, 3H), 1.21 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.6, 7.6), ('d', ['8.2Hz'], '2H', 7.45, 7.45), ('m', [], '1H', 7.25, 7.19), ('s', [], '1H', 7.0, 7.0), ('d', ['16.0Hz'], '1H', 6.32, 6.32), ('q', ['7.2Hz'], '2H', 4.28, 4.28), ('s', [], '3H', 2.32, 2.32), ('t', ['7.2Hz'], '3H', 1.21, 1.21)] | 15 | 8 | 15 |
10.1002_chem.201805823 | CC(=O)/C=C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)OCC | 11 | 11 | [0.12123413 0.69062504 0.29217701 0.80312501] | [0.11930102 0.81328128 0.73292799 0.82734379] | 13C NMR | 101 MHz | CDCl3 | 197.6, 167.1, 140.4, 138.5, 138.1 (q, J = 1.4 Hz), 134.5, 131.2 (q, J = 32.7 Hz), 129.6, 129.0, 125.7 (q, J = 3.8 Hz), 123.9 (q, J = 272.2 Hz), 62.0, 28.4, 13.9 | null | [(197.6, None, None), (167.1, None, None), (140.4, None, None), (138.5, None, None), (138.1, 'q', 1.4), (134.5, None, None), (131.2, 'q', 32.7), (129.6, None, None), (129.0, None, None), (125.7, 'q', 3.8), (123.9, 'q', 272.2), (62.0, None, None), (28.4, None, None), (13.9, None, None)] | 16 | 14 | 14 |
10.1002_chem.201805823 | CC(=O)/C=C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)OCC | 11 | 11 | [0.12123413 0.69062504 0.29217701 0.80312501] | [0.11930102 0.81328128 0.73292799 0.82734379] | 19F NMR | 565 MHz | CDCl3 | -62.9 | null | [(-62.9, None, None)] | 3 | 1 | 1 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1ccc(Br)cc1 | 12 | 12 | [0.12233877 0.17900392 0.28416839 0.28984376] | [0.11750597 0.30078127 0.64787076 0.31484376] | 1H NMR | 500 MHz | CDCl3 | 7.78 (s, 1H), 7.56-7.50 (m, 2H), 7.36 (dd, J = 16.1, 1.1 Hz, 1H), 7.25-7.20 (m, 2H), 6.94 (d, J = 16.1 Hz, 1H), 4.31 (q, J = 7.2 Hz, 2H), 2.27 (s, 3H), 1.36 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 7.78, 7.78), ('m', [], '2H', 7.56, 7.5), ('dd', ['16.1Hz', '1.1Hz'], '1H', 7.36, 7.36), ('m', [], '2H', 7.25, 7.2), ('d', ['16.1Hz'], '1H', 6.94, 6.94), ('q', ['7.2Hz'], '2H', 4.31, 4.31), ('s', [], '3H', 2.27, 2.27), ('t', ['7.2Hz'], '3H', 1.36, 1.36)] | 15 | 8 | 15 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C/c1ccc(Br)cc1 | 12 | 12 | [0.12233877 0.17900392 0.28416839 0.28984376] | [0.11750597 0.30078127 0.64787076 0.31484376] | 13C NMR | 126 MHz | CDCl3 | 198.5, 166.0, 144.3, 134.6, 133.4, 132.5, 132.0, 131.8, 128.5, 124.4, 61.6, 28.7, 14.3 | null | [(198.5, None, None), (166.0, None, None), (144.3, None, None), (134.6, None, None), (133.4, None, None), (132.5, None, None), (132.0, None, None), (131.8, None, None), (128.5, None, None), (124.4, None, None), (61.6, None, None), (28.7, None, None), (14.3, None, None)] | 15 | 13 | 13 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C\c1ccc(Br)cc1 | 12 | 12 | [0.11985333 0.48203127 0.28002599 0.59375004] | [0.1180583 0.60468754 0.65284167 0.61796878] | 1H NMR | 500 MHz | CDCl3 | 7.51-7.45 (m, 2H), 7.24-7.16 (m, 3H), 6.90 (s, 1H), 6.26 (d, J = 16.0 Hz, 1H), 4.29 (q, J = 7.2 Hz, 2H), 2.31 (s, 3H), 1.25 (d, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.51, 7.45), ('m', [], '3H', 7.24, 7.16), ('s', [], '1H', 6.9, 6.9), ('d', ['16.0Hz'], '1H', 6.26, 6.26), ('q', ['7.2Hz'], '2H', 4.29, 4.29), ('s', [], '3H', 2.31, 2.31), ('d', ['7.2Hz'], '3H', 1.25, 1.25)] | 15 | 8 | 15 |
10.1002_chem.201805823 | CCOC(=O)C(/C=C/C(C)=O)=C\c1ccc(Br)cc1 | 12 | 12 | [0.11985333 0.48203127 0.28002599 0.59375004] | [0.1180583 0.60468754 0.65284167 0.61796878] | 13C NMR | 126 MHz | CDCl3 | 197.8, 167.5, 140.9, 139.2, 133.4, 132.8, 132.0, 130.3, 128.8, 124.1, 62.0, 28.3, 14.0 | null | [(197.8, None, None), (167.5, None, None), (140.9, None, None), (139.2, None, None), (133.4, None, None), (132.8, None, None), (132.0, None, None), (130.3, None, None), (128.8, None, None), (124.1, None, None), (62.0, None, None), (28.3, None, None), (14.0, None, None)] | 15 | 13 | 13 |
10.1002_chem.201805823 | [N+](c1ccc(/C=C(C(OCC)=O)\C=C\C(C)=O)cc1)(=O)[O-] | 12 | 13 | [0.12206261 0.78632817 0.29493861 0.89843757] | [0.11985333 0.08759766 0.63958597 0.10048829] | 1H NMR | 500 MHz | CDCl3 | 8.31-8.25 (m, 2H), 7.85 (s, 1H), 7.56-7.50 (m, 2H), 7.33 (dd, J = 16.1, 1.0 Hz, 1H), 6.98 (d, J = 16.1 Hz, 1H), 4.36 (q, J = 7.1 Hz, 2H), 2.29 (s, 3H), 1.39 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.31, 8.25), ('s', [], '1H', 7.85, 7.85), ('m', [], '2H', 7.56, 7.5), ('dd', ['16.1Hz', '1.0Hz'], '1H', 7.33, 7.33), ('d', ['16.1Hz'], '1H', 6.98, 6.98), ('q', ['7.1Hz'], '2H', 4.36, 4.36), ('s', [], '3H', 2.29, 2.29), ('t', ['7.1Hz'], '3H', 1.39, 1.39)] | 15 | 8 | 15 |
10.1002_chem.201805823 | [N+](c1ccc(/C=C(C(OCC)=O)\C=C\C(C)=O)cc1)(=O)[O-] | 12 | 13 | [0.12206261 0.78632817 0.29493861 0.89843757] | [0.11985333 0.08759766 0.63958597 0.10048829] | 13C NMR | 126 MHz | CDCl3 | 198.2, 165.6, 148.1, 142.3, 140.9, 133.5, 133.4, 131.2, 130.9, 124.0, 62.0, 29.1, 14.4 | null | [(198.2, None, None), (165.6, None, None), (148.1, None, None), (142.3, None, None), (140.9, None, None), (133.5, None, None), (133.4, None, None), (131.2, None, None), (130.9, None, None), (124.0, None, None), (62.0, None, None), (29.1, None, None), (14.4, None, None)] | 15 | 13 | 13 |
10.1002_chem.201805823 | [N+](c1ccc(/C=C(C(OCC)=O)/C=C/C(C)=O)cc1)(=O)[O-] | 13 | 13 | [0.12068181 0.24628907 0.29466246 0.35722659] | [0.1187487 0.36914066 0.64179528 0.3824219 ] | 1H NMR | 500 MHz | CDCl3 | 8.21 (dd, J = 8.3, 1.3 Hz, 2H), 7.53-7.47 (m, 2H), 7.23 (d, J = 16.0 Hz, 1H), 7.03 (s, 1H), 6.35 (d, J = 16.0 Hz, 1H), 4.30 (q, J = 7.2 Hz, 2H), 2.34 (s, 3H), 1.23 (t, J = 7.1 Hz, 3H) | null | [('dd', ['8.3Hz', '1.3Hz'], '2H', 8.21, 8.21), ('m', [], '2H', 7.53, 7.47), ('d', ['16.0Hz'], '1H', 7.23, 7.23), ('s', [], '1H', 7.03, 7.03), ('d', ['16.0Hz'], '1H', 6.35, 6.35), ('q', ['7.2Hz'], '2H', 4.3, 4.3), ('s', [], '3H', 2.34, 2.34), ('t', ['7.1Hz'], '3H', 1.23, 1.23)] | 15 | 8 | 15 |
10.1002_chem.201805823 | [N+](c1ccc(/C=C(C(OCC)=O)/C=C/C(C)=O)cc1)(=O)[O-] | 13 | 13 | [0.12068181 0.24628907 0.29466246 0.35722659] | [0.1187487 0.36914066 0.64179528 0.3824219 ] | 13C NMR | 126 MHz | CDCl3 | 197.6, 166.8, 147.9, 140.9, 139.9, 137.4, 135.7, 130.2, 129.5, 124.0, 62.3, 28.6, 14.0 | null | [(197.6, None, None), (166.8, None, None), (147.9, None, None), (140.9, None, None), (139.9, None, None), (137.4, None, None), (135.7, None, None), (130.2, None, None), (129.5, None, None), (124.0, None, None), (62.3, None, None), (28.6, None, None), (14.0, None, None)] | 15 | 13 | 13 |
10.1002_chem.201805823 | CC=C(C=CC(C)=O)C(OCC)=O | 13 | 13 | [0.12040566 0.52578126 0.24799145 0.61015628] | [0.11819637 0.62109375 0.56336592 0.63515626] | 1H NMR | 500 MHz | CDCl3 | 7.38 (d, J = 16.1 Hz, 1H), 7.16 (q, J = 7.5 Hz, 1H), 6.76 (d, J = 16.2 Hz, 1H), 4.24 (q, J = 7.2 Hz, 2H), 2.31 (s, 3H), 2.02 (d, J = 7.5 Hz, 3H), 1.31 (t, J = 7.1 Hz, 3H) | null | [('d', ['16.1Hz'], '1H', 7.38, 7.38), ('q', ['7.5Hz'], '1H', 7.16, 7.16), ('d', ['16.2Hz'], '1H', 6.76, 6.76), ('q', ['7.2Hz'], '2H', 4.24, 4.24), ('s', [], '3H', 2.31, 2.31), ('d', ['7.5Hz'], '3H', 2.02, 2.02), ('t', ['7.1Hz'], '3H', 1.31, 1.31)] | 14 | 7 | 14 |
10.1002_chem.201805823 | CC=C(C=CC(C)=O)C(OCC)=O | 13 | 13 | [0.12040566 0.52578126 0.24799145 0.61015628] | [0.11819637 0.62109375 0.56336592 0.63515626] | 13C NMR | 126 MHz | CDCl3 | 198.9, 166.0, 145.9, 134.1, 131.0, 129.5, 61.1, 28.5, 15.2, 14.3 | null | [(198.9, None, None), (166.0, None, None), (145.9, None, None), (134.1, None, None), (131.0, None, None), (129.5, None, None), (61.1, None, None), (28.5, None, None), (15.2, None, None), (14.3, None, None)] | 10 | 10 | 10 |
10.1002_chem.201805823 | C(/C(=C\C)/C=C/C(C)=O)(OCC)=O | 13 | 13 | [0.1201295 0.77812503 0.24854379 0.86250004] | [0.11985333 0.87500007 0.56888912 0.88750003] | 1H NMR | 500 MHz | CDCl3 | 7.12 (d, J = 16.1 Hz, 1H), 6.46 (q, J = 7.4 Hz, 1H), 6.30 (d, J = 16.1 Hz, 1H), 4.32 (q, J = 7.2 Hz, 2H), 2.28 (s, 3H), 2.03 (d, J = 7.3 Hz, 3H), 1.36 (t, J = 7.2 Hz, 3H) | null | [('d', ['16.1Hz'], '1H', 7.12, 7.12), ('q', ['7.4Hz'], '1H', 6.46, 6.46), ('d', ['16.1Hz'], '1H', 6.3, 6.3), ('q', ['7.2Hz'], '2H', 4.32, 4.32), ('s', [], '3H', 2.28, 2.28), ('d', ['7.3Hz'], '3H', 2.03, 2.03), ('t', ['7.2Hz'], '3H', 1.36, 1.36)] | 14 | 7 | 14 |
10.1002_chem.201805823 | C(/C(=C\C)/C=C/C(C)=O)(OCC)=O | 13 | 13 | [0.1201295 0.77812503 0.24854379 0.86250004] | [0.11985333 0.87500007 0.56888912 0.88750003] | 13C NMR | 126 MHz | CDCl3 | 198.5, 166.4, 143.6, 141.1, 132.8, 127.6, 61.3, 28.1, 16.6, 14.4 | null | [(198.5, None, None), (166.4, None, None), (143.6, None, None), (141.1, None, None), (132.8, None, None), (127.6, None, None), (61.3, None, None), (28.1, None, None), (16.6, None, None), (14.4, None, None)] | 10 | 10 | 10 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(CC)=O | 14 | 14 | [0.12233877 0.22382813 0.26179944 0.31093751] | [0.11930102 0.32207034 0.59042955 0.33574222] | 1H NMR | 500 MHz | CDCl3 | 7.88 (s, 1H), 7.51 (dd, J = 16.2, 1.0 Hz, 1H), 7.45-7.33 (m, 5H), 6.99 (d, J = 16.1 Hz, 1H), 4.32 (q, J = 7.1 Hz, 2H), 2.59 (q, J = 7.3 Hz, 2H), 1.37 (t, J = 7.2 Hz, 3H), 1.11 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 7.88, 7.88), ('dd', ['16.2Hz', '1.0Hz'], '1H', 7.51, 7.51), ('m', [], '5H', 7.45, 7.33), ('d', ['16.1Hz'], '1H', 6.99, 6.99), ('q', ['7.1Hz'], '2H', 4.32, 4.32), ('q', ['7.3Hz'], '2H', 2.59, 2.59), ('t', ['7.2Hz'], '3H', 1.37, 1.37), ('t', ['7.3Hz'], '3H', 1.11, 1.11)] | 18 | 10 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(CC)=O | 14 | 14 | [0.12233877 0.22382813 0.26179944 0.31093751] | [0.11930102 0.32207034 0.59042955 0.33574222] | 13C NMR | 126 MHz | CDCl3 | 201.3, 166.4, 145.8, 134.6, 134.2, 131.1, 130.4, 129.9, 128.8, 128.0, 61.4, 35.1, 14.3, 8.1 | null | [(201.3, None, None), (166.4, None, None), (145.8, None, None), (134.6, None, None), (134.2, None, None), (131.1, None, None), (130.4, None, None), (129.9, None, None), (128.8, None, None), (128.0, None, None), (61.4, None, None), (35.1, None, None), (14.3, None, None), (8.1, None, None)] | 16 | 14 | 14 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(CC)=O | 14 | 14 | [0.12233877 0.48085939 0.26179944 0.56757817] | [0.1187487 0.57929692 0.59153418 0.5933594 ] | 1H NMR | 500 MHz | CDCl3 | 7.34 (s, 5H), 7.28 (dd, J = 15.9, 0.9 Hz, 1H), 6.99 (s, 1H), 6.29 (d, J = 15.9 Hz, 1H), 4.30 (q, J = 7.1 Hz, 2H), 2.62 (q, J = 7.3 Hz, 2H), 1.22 (t, J = 7.2 Hz, 3H), 1.13 (t, J = 7.3 Hz, 3H) | null | [('s', [], '5H', 7.34, 7.34), ('dd', ['15.9Hz', '0.9Hz'], '1H', 7.28, 7.28), ('s', [], '1H', 6.99, 6.99), ('d', ['15.9Hz'], '1H', 6.29, 6.29), ('q', ['7.1Hz'], '2H', 4.3, 4.3), ('q', ['7.3Hz'], '2H', 2.62, 2.62), ('t', ['7.2Hz'], '3H', 1.22, 1.22), ('t', ['7.3Hz'], '3H', 1.13, 1.13)] | 18 | 10 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(CC)=O | 14 | 14 | [0.12233877 0.48085939 0.26179944 0.56757817] | [0.1187487 0.57929692 0.59153418 0.5933594 ] | 13C NMR | 126 MHz | CDCl3 | 200.5, 167.9, 140.6, 140.2, 134.5, 132.3, 129.7, 128.9, 128.7, 127.4, 61.8, 34.8, 14.0, 8.2 | null | [(200.5, None, None), (167.9, None, None), (140.6, None, None), (140.2, None, None), (134.5, None, None), (132.3, None, None), (129.7, None, None), (128.9, None, None), (128.7, None, None), (127.4, None, None), (61.8, None, None), (34.8, None, None), (14.0, None, None), (8.2, None, None)] | 16 | 14 | 14 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(=O)Cc1ccccc1 | 14 | 14 | [0.12233877 0.73828132 0.28416839 0.82578131] | [0.11709173 0.83593757 0.88260659 0.89531253] | 1H NMR | 500 MHz | CD2Cl2 | 7.91 (s, 1H), 7.56-7.49 (m, 1H), 7.44 (dd, J = 5.3, 1.9 Hz, 3H), 7.40-7.30 (m, 4H), 7.31-7.24 (m, 1H), 7.24-7.19 (m, 2H), 7.03 (d, J = 16.0 Hz, 1H), 4.30 (q, J = 7.1 Hz, 2H), 3.87 (s, 2H), 1.35 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 7.91, 7.91), ('m', [], '1H', 7.56, 7.49), ('dd', ['5.3Hz', '1.9Hz'], '3H', 7.44, 7.44), ('m', [], '4H', 7.4, 7.3), ('m', [], '1H', 7.31, 7.24), ('m', [], '2H', 7.24, 7.19), ('d', ['16.0Hz'], '1H', 7.03, 7.03), ('q', ['7.1Hz'], '2H', 4.3, 4.3), ('s', [], '2H', 3.87, 3.87), ('t', ['7.1Hz'], '3H', 1.35, 1... | 20 | 12 | 20 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(=O)Cc1ccccc1 | 14 | 14 | [0.12233877 0.73828132 0.28416839 0.82578131] | [0.11709173 0.83593757 0.88260659 0.89531253] | 13C NMR | 126 MHz | CD2Cl2 | 197.9, 166.4, 146.3, 135.5, 134.98, 134.96, 131.0, 130.7, 130.1, 129.9, 129.0, 129.0, 128.4, 127.2, 61.7, 48.9, 14.4 | null | [(197.9, None, None), (166.4, None, None), (146.3, None, None), (135.5, None, None), (134.98, None, None), (134.96, None, None), (131.0, None, None), (130.7, None, None), (130.1, None, None), (129.9, None, None), (129.0, None, None), (129.0, None, None), (128.4, None, None), (127.2, None, None), (61.7, None, None), (48... | 21 | 17 | 17 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(=O)Cc1ccccc1 | 15 | 15 | [0.12261493 0.20078125 0.28499687 0.28828126] | [0.11985333 0.29960939 0.64952773 0.31289064] | 1H NMR | 500 MHz | CD2Cl2 | 7.37 (t, J = 2.1 Hz, 5H), 7.35-7.30 (m, 3H), 7.29-7.25 (m, 1H), 7.23-7.21 (m, 2H), 7.01 (s, 1H), 6.31 (d, J = 15.8 Hz, 1H), 4.27 (q, J = 7.1 Hz, 2H), 3.88 (s, 2H), 1.20 (t, J = 7.1 Hz, 3H) | null | [('t', ['2.1Hz'], '5H', 7.37, 7.37), ('m', [], '3H', 7.35, 7.3), ('m', [], '1H', 7.29, 7.25), ('m', [], '2H', 7.23, 7.21), ('s', [], '1H', 7.01, 7.01), ('d', ['15.8Hz'], '1H', 6.31, 6.31), ('q', ['7.1Hz'], '2H', 4.27, 4.27), ('s', [], '2H', 3.88, 3.88), ('t', ['7.1Hz'], '3H', 1.2, 1.2)] | 20 | 12 | 20 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(=O)Cc1ccccc1 | 15 | 15 | [0.12261493 0.20078125 0.28499687 0.28828126] | [0.11985333 0.29960939 0.64952773 0.31289064] | 13C NMR | 126 MHz | CD2Cl2 | 196.9, 167.9, 141.3, 141.1, 134.9, 134.8, 132.6, 130.0, 130.0, 129.2, 129.0, 129.0, 127.3, 127.1, 62.1, 48.8, 14.0 | null | [(196.9, None, None), (167.9, None, None), (141.3, None, None), (141.1, None, None), (134.9, None, None), (134.8, None, None), (132.6, None, None), (130.0, None, None), (130.0, None, None), (129.2, None, None), (129.0, None, None), (129.0, None, None), (127.3, None, None), (127.1, None, None), (62.1, None, None), (48.8... | 21 | 17 | 17 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(c1ccccc1)=O | 15 | 15 | [0.12261493 0.48046879 0.26345641 0.56796877] | [0.11819637 0.57968752 0.66112646 0.59375004] | 1H NMR | 500 MHz | CDCl3 | 8.05-8.00 (m, 2H), 7.98 (s, 1H), 7.94 (d, J = 15.6 Hz, 1H), 7.80 (dd, J = 15.6, 1.0 Hz, 1H), 7.59-7.54 (m, 1H), 7.48 (dd, J = 8.3, 6.8 Hz, 2H), 7.46-7.38 (m, 5H), 4.38 (q, J = 7.2 Hz, 2H), 1.42 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 8.05, 8.0), ('s', [], '1H', 7.98, 7.98), ('d', ['15.6Hz'], '1H', 7.94, 7.94), ('dd', ['15.6Hz', '1.0Hz'], '1H', 7.8, 7.8), ('m', [], '1H', 7.59, 7.54), ('dd', ['8.3Hz', '6.8Hz'], '2H', 7.48, 7.48), ('m', [], '5H', 7.46, 7.38), ('q', ['7.2Hz'], '2H', 4.38, 4.38), ('t', ['7.2Hz'], '3H', 1.42, 1.42)] | 18 | 11 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(c1ccccc1)=O | 15 | 15 | [0.12261493 0.48046879 0.26345641 0.56796877] | [0.11819637 0.57968752 0.66112646 0.59375004] | 13C NMR | 126 MHz | CDCl3 | 190.6, 166.5, 146.5, 138.0, 136.6, 134.6, 133.0, 130.6, 129.9, 128.8, 128.7, 128.6, 128.0, 127.4, 61.4, 14.4 | null | [(190.6, None, None), (166.5, None, None), (146.5, None, None), (138.0, None, None), (136.6, None, None), (134.6, None, None), (133.0, None, None), (130.6, None, None), (129.9, None, None), (128.8, None, None), (128.7, None, None), (128.6, None, None), (128.0, None, None), (127.4, None, None), (61.4, None, None), (14.4... | 20 | 16 | 16 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(c1ccccc1)=O | 15 | 15 | [0.12261493 0.76093754 0.26318024 0.84843753] | [0.1187487 0.86015628 0.6644404 0.87265631] | 1H NMR | 500 MHz | CDCl3 | 7.99-7.94 (m, 2H), 7.60-7.56 (m, 1H), 7.54 (dd, J = 15.5, 0.9 Hz, 1H), 7.49 (t, J = 7.7 Hz, 2H), 7.41-7.34 (m, 5H), 7.12 (d, J = 15.4 Hz, 1H), 7.08 (s, 1H), 4.35 (q, J = 7.2 Hz, 2H), 1.25 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.99, 7.94), ('m', [], '1H', 7.6, 7.56), ('dd', ['15.5Hz', '0.9Hz'], '1H', 7.54, 7.54), ('t', ['7.7Hz'], '2H', 7.49, 7.49), ('m', [], '5H', 7.41, 7.34), ('d', ['15.4Hz'], '1H', 7.12, 7.12), ('s', [], '1H', 7.08, 7.08), ('q', ['7.2Hz'], '2H', 4.35, 4.35), ('t', ['7.1Hz'], '3H', 1.25, 1.25)] | 18 | 11 | 18 |
10.1002_chem.201805823 | CCOC(=O)C(=Cc1ccccc1)/C=C/C(c1ccccc1)=O | 15 | 15 | [0.12261493 0.76093754 0.26318024 0.84843753] | [0.1187487 0.86015628 0.6644404 0.87265631] | 13C NMR | 126 MHz | CDCl3 | 190.1, 168.0, 142.8, 141.6, 138.0, 134.6, 133.1, 132.5, 130.7, 129.8, 129.0, 128.8, 128.6, 123.7, 61.8, 14.0 | null | [(190.1, None, None), (168.0, None, None), (142.8, None, None), (141.6, None, None), (138.0, None, None), (134.6, None, None), (133.1, None, None), (132.5, None, None), (130.7, None, None), (129.8, None, None), (129.0, None, None), (128.8, None, None), (128.6, None, None), (123.7, None, None), (61.8, None, None), (14.0... | 20 | 16 | 16 |
10.1002_chem.201805823 | CC(C)(C)OC(=O)C(=Cc1ccccc1)/C=C/C(C)=O | 16 | 16 | [0.12040566 0.24609377 0.25572393 0.33281253] | [0.1187487 0.34414064 0.62633032 0.35820315] | 1H NMR | 500 MHz | CDCl3 | 7.80 (s, 1H), 7.45-7.34 (m, 6H), 6.91 (d, J = 16.2 Hz, 1H), 2.27 (s, 3H), 1.57 (s, 9H) | null | [('s', [], '1H', 7.8, 7.8), ('m', [], '6H', 7.45, 7.34), ('d', ['16.2Hz'], '1H', 6.91, 6.91), ('s', [], '3H', 2.27, 2.27), ('s', [], '9H', 1.57, 1.57)] | 20 | 8 | 20 |
10.1002_chem.201805823 | CC(C)(C)OC(=O)C(=Cc1ccccc1)/C=C/C(C)=O | 16 | 16 | [0.12040566 0.24609377 0.25572393 0.33281253] | [0.1187487 0.34414064 0.62633032 0.35820315] | 13C NMR | 126 MHz | CDCl3 | 198.9, 165.5, 145.3, 135.9, 134.8, 132.1, 130.3, 129.7, 129.4, 128.7, 82.1, 28.4, 28.2 | null | [(198.9, None, None), (165.5, None, None), (145.3, None, None), (135.9, None, None), (134.8, None, None), (132.1, None, None), (130.3, None, None), (129.7, None, None), (129.4, None, None), (128.7, None, None), (82.1, None, None), (28.4, None, None), (28.2, None, None)] | 17 | 13 | 13 |
10.1002_chem.201805823 | c1(/C=C(/C=C/C(C)=O)C(OC(C)(C)C)=O)ccccc1 | 16 | 16 | [0.12068181 0.48046879 0.25572393 0.56796877] | [0.11861062 0.58046876 0.63240586 0.59296879] | 1H NMR | 500 MHz | CDCl3 | 7.43-7.40 (m, 2H), 7.35 (dd, J = 5.2, 2.1 Hz, 3H), 7.20 (dd, J = 16.2, 0.8 Hz, 1H), 6.90 (s, 1H), 6.26 (d, J = 16.0 Hz, 1H), 2.32 (s, 3H), 1.48 (s, 9H) | null | [('m', [], '2H', 7.43, 7.4), ('dd', ['5.2Hz', '2.1Hz'], '3H', 7.35, 7.35), ('dd', ['16.2Hz', '0.8Hz'], '1H', 7.2, 7.2), ('s', [], '1H', 6.9, 6.9), ('d', ['16.0Hz'], '1H', 6.26, 6.26), ('s', [], '3H', 2.32, 2.32), ('s', [], '9H', 1.48, 1.48)] | 20 | 8 | 20 |
10.1002_chem.201805823 | c1(/C=C(/C=C/C(C)=O)C(OC(C)(C)C)=O)ccccc1 | 16 | 16 | [0.12068181 0.48046879 0.25572393 0.56796877] | [0.11861062 0.58046876 0.63240586 0.59296879] | 13C NMR | 126 MHz | CDCl3 | 198.1, 166.9, 142.1, 139.7, 134.7, 133.6, 129.6, 129.0, 128.6, 128.2, 83.2, 28.01, 27.99 | null | [(198.1, None, None), (166.9, None, None), (142.1, None, None), (139.7, None, None), (134.7, None, None), (133.6, None, None), (129.6, None, None), (129.0, None, None), (128.6, None, None), (128.2, None, None), (83.2, None, None), (28.01, None, None), (27.99, None, None)] | 17 | 13 | 13 |
10.1002_chem.201805823 | c1(-c2c(C(OCC)=O)cc(C(C)=O)c3c2C(=O)N(C)C3=O)ccccc1 | 32 | 32 | [0.71028287 0.22734376 0.87597871 0.31093751] | [0.11764406 0.36289065 0.86769392 0.42226564] | 1H NMR | 400 MHz | CD3COCD3 | 7.98 (s, 1H), 7.47-7.40 (m, 3H), 7.38-7.29 (m, 2H), 4.02 (q, J = 7.1 Hz, 2H), 3.06 (s, 3H), 2.75 (s, 3H), 0.93 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 7.98, 7.98), ('m', [], '3H', 7.47, 7.4), ('m', [], '2H', 7.38, 7.29), ('q', ['7.1Hz'], '2H', 4.02, 4.02), ('s', [], '3H', 3.06, 3.06), ('s', [], '3H', 2.75, 2.75), ('t', ['7.1Hz'], '3H', 0.93, 0.93)] | 17 | 8 | 17 |
10.1002_chem.201805823 | c1(-c2c(C(OCC)=O)cc(C(C)=O)c3c2C(=O)N(C)C3=O)ccccc1 | 32 | 32 | [0.71028287 0.22734376 0.87597871 0.31093751] | [0.11764406 0.36289065 0.86769392 0.42226564] | 13C NMR | 101 MHz | CD3COCD3 | 201.1, 174.1, 167.1, 166.7, 141.3, 139.9, 138.5, 135.8, 132.9, 131.4, 130.8, 129.8, 129.1, 128.4, 62.2, 31.2, 24.2, 13.9 | null | [(201.1, None, None), (174.1, None, None), (167.1, None, None), (166.7, None, None), (141.3, None, None), (139.9, None, None), (138.5, None, None), (135.8, None, None), (132.9, None, None), (131.4, None, None), (130.8, None, None), (129.8, None, None), (129.1, None, None), (128.4, None, None), (62.2, None, None), (31.2... | 20 | 18 | 18 |
10.1002_chem.201805823 | CC(=O)C1=C(OCC)CC(c2ccccc2)C(C(=O)OC(C)(C)C)=C1 | 38 | 38 | [0.49211668 0.10937501 0.65228933 0.2203125 ] | [0.11819637 0.25859376 0.87818797 0.45195315] | 1H NMR | 700 MHz | CDCl3 | 7.85 (s, 1H), 7.26-7.24 (m, 2H), 7.21-7.18 (m, 3H), 4.12 (dd, J = 9.8, 2.2 Hz, 1H), 4.09-4.03 (m, 2H), 3.06 (dd, J = 17.4, 9.8 Hz, 1H), 2.90 (dd, J = 17.4, 2.2 Hz, 1H), 2.43 (s, 3H), 1.40 (s, 9H), 1.29 (t, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 7.85, 7.85), ('m', [], '2H', 7.26, 7.24), ('m', [], '3H', 7.21, 7.18), ('dd', ['9.8Hz', '2.2Hz'], '1H', 4.12, 4.12), ('m', [], '2H', 4.09, 4.03), ('dd', ['17.4Hz', '9.8Hz'], '1H', 3.06, 3.06), ('dd', ['17.4Hz', '2.2Hz'], '1H', 2.9, 2.9), ('s', [], '3H', 2.43, 2.43), ('s', [], '9H', 1.4, 1.4), ('t', ['7... | 26 | 10 | 26 |
10.1002_chem.201805823 | CC(=O)C1=C(OCC)CC(c2ccccc2)C(C(=O)OC(C)(C)C)=C1 | 38 | 38 | [0.49211668 0.10937501 0.65228933 0.2203125 ] | [0.11819637 0.25859376 0.87818797 0.45195315] | 13C NMR | 176 MHz | CDCl3 | 195.1, 169.1, 166.2, 142.0, 134.4, 128.8, 127.1, 127.0, 123.4, 114.8, 80.3, 64.9, 37.9, 33.7, 32.5, 28.3, 15.2 | null | [(195.1, None, None), (169.1, None, None), (166.2, None, None), (142.0, None, None), (134.4, None, None), (128.8, None, None), (127.1, None, None), (127.0, None, None), (123.4, None, None), (114.8, None, None), (80.3, None, None), (64.9, None, None), (37.9, None, None), (33.7, None, None), (32.5, None, None), (28.3, No... | 21 | 17 | 17 |
10.1002_chem.201805823 | CCOC(=O)c1cc(C(C)=O)c(OCCCCO)cc1-c1ccccc1 | 38 | 39 | [0.48438422 0.66328129 0.72961405 0.77421878] | [0.11764406 0.08745117 0.87818797 0.16757813] | 1H NMR | 400 MHz | CDCl3 | 8.32 (s, 1H), 7.42-7.38 (m, 3H), 7.32-7.28 (m, 2H), 6.88 (s, 1H), 4.17 (t, J = 6.3 Hz, 2H), 4.09 (q, J = 7.1 Hz, 2H), 3.75 (t, J = 6.3 Hz, 2H), 2.66 (s, 3H), 2.02-1.95 (m, 2H), 1.77 (dt, J = 13.4, 6.3 Hz, 2H), 1.05 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.32, 8.32), ('m', [], '3H', 7.42, 7.38), ('m', [], '2H', 7.32, 7.28), ('s', [], '1H', 6.88, 6.88), ('t', ['6.3Hz'], '2H', 4.17, 4.17), ('q', ['7.1Hz'], '2H', 4.09, 4.09), ('t', ['6.3Hz'], '2H', 3.75, 3.75), ('s', [], '3H', 2.66, 2.66), ('m', [], '2H', 2.02, 1.95), ('dt', ['13.4Hz', '6.3Hz'], '2H', 1.7... | 24 | 13 | 23 |
10.1002_chem.201805823 | CCOC(=O)c1cc(C(C)=O)c(OCCCCO)cc1-c1ccccc1 | 38 | 39 | [0.48438422 0.66328129 0.72961405 0.77421878] | [0.11764406 0.08745117 0.87818797 0.16757813] | 13C NMR | 126 MHz | CDCl3 | 198.5, 167.2, 159.9, 149.0, 141.1, 133.5, 128.2, 128.2, 127.9, 126.7, 123.2, 114.9, 69.0, 62.4, 61.0, 32.0, 29.5, 25.8, 13.9 | null | [(198.5, None, None), (167.2, None, None), (159.9, None, None), (149.0, None, None), (141.1, None, None), (133.5, None, None), (128.2, None, None), (128.2, None, None), (127.9, None, None), (126.7, None, None), (123.2, None, None), (114.9, None, None), (69.0, None, None), (62.4, None, None), (61.0, None, None), (32.0, ... | 21 | 19 | 19 |
10.1002_chem.201805823 | CC(=O)c1c(OCCCCO)cc(-c2ccc([N+](=O)[O-])cc2)c(C(OCC)=O)c1 | 39 | 39 | [0.48438422 0.5464844 0.72961405 0.67929693] | [0.11709173 0.72578129 0.87818797 0.87578128] | 1H NMR | 400 MHz | CDCl3 | 8.41 (s, 1H), 8.30-8.25 (m, 2H), 7.48-7.43 (m, 2H), 6.82 (s, 1H), 4.21-4.10 (m, 4H), 3.75 (t, J = 6.2 Hz, 2H), 2.68 (s, 3H), 2.01 (dt, J = 14.6, 6.5 Hz, 2H), 1.83-1.73 (m, 2H), 1.14 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.41, 8.41), ('m', [], '2H', 8.3, 8.25), ('m', [], '2H', 7.48, 7.43), ('s', [], '1H', 6.82, 6.82), ('m', [], '4H', 4.21, 4.1), ('t', ['6.2Hz'], '2H', 3.75, 3.75), ('s', [], '3H', 2.68, 2.68), ('dt', ['14.6Hz', '6.5Hz'], '2H', 2.01, 2.01), ('m', [], '2H', 1.83, 1.73), ('t', ['7.1Hz'], '3H', 1.14, 1.14)] | 23 | 12 | 22 |
10.1002_chem.201805823 | CC(=O)c1c(OCCCCO)cc(-c2ccc([N+](=O)[O-])cc2)c(C(OCC)=O)c1 | 39 | 39 | [0.48438422 0.5464844 0.72961405 0.67929693] | [0.11709173 0.72578129 0.87818797 0.87578128] | 13C NMR | 126 MHz | CDCl3 | 198.2, 165.9, 160.0, 147.9, 147.3, 146.8, 133.9, 129.1, 127.6, 123.3, 122.1, 114.6, 69.1, 62.2, 61.2, 31.9, 29.2, 25.7, 14.0 | null | [(198.2, None, None), (165.9, None, None), (160.0, None, None), (147.9, None, None), (147.3, None, None), (146.8, None, None), (133.9, None, None), (129.1, None, None), (127.6, None, None), (123.3, None, None), (122.1, None, None), (114.6, None, None), (69.1, None, None), (62.2, None, None), (61.2, None, None), (31.9, ... | 21 | 19 | 19 |
10.1002_chem.201805823 | CCOC(=O)c1cc(C(C)=O)c(OCCCCO)cc1-c1ccc(Br)cc1 | 40 | 40 | [0.48521268 0.31015627 0.73016639 0.44335941] | [0.11764406 0.48320315 0.87874031 0.65273439] | 1H NMR | 400 MHz | CDCl3 | 8.27 (s, 1H), 7.50-7.43 (m, 2H), 7.13-7.07 (m, 2H), 6.75 (s, 1H), 4.13-4.01 (m, 4H), 3.68 (t, J = 6.2 Hz, 2H), 2.59 (s, 3H), 1.98-1.88 (m, 2H), 1.75-1.67 (m, 2H), 1.05 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.27, 8.27), ('m', [], '2H', 7.5, 7.43), ('m', [], '2H', 7.13, 7.07), ('s', [], '1H', 6.75, 6.75), ('m', [], '4H', 4.13, 4.01), ('t', ['6.2Hz'], '2H', 3.68, 3.68), ('s', [], '3H', 2.59, 2.59), ('m', [], '2H', 1.98, 1.88), ('m', [], '2H', 1.75, 1.67), ('t', ['7.1Hz'], '3H', 1.05, 1.05)] | 23 | 12 | 22 |
10.1002_chem.201805823 | CCOC(=O)c1cc(C(C)=O)c(OCCCCO)cc1-c1ccc(Br)cc1 | 40 | 40 | [0.48521268 0.31015627 0.73016639 0.44335941] | [0.11764406 0.48320315 0.87874031 0.65273439] | 13C NMR | 126 MHz | CDCl3 | 199.0, 184.7, 166.4, 141.4, 133.3, 132.0, 131.3, 129.9, 128.8, 122.7, 121.0, 108.0, 63.0, 60.9, 42.6, 37.9, 30.0, 20.2, 14.4 | null | [(199.0, None, None), (184.7, None, None), (166.4, None, None), (141.4, None, None), (133.3, None, None), (132.0, None, None), (131.3, None, None), (129.9, None, None), (128.8, None, None), (122.7, None, None), (121.0, None, None), (108.0, None, None), (63.0, None, None), (60.9, None, None), (42.6, None, None), (37.9, ... | 21 | 19 | 19 |
10.1002_chem.201805823 | c1(-c2c(C(OCC)=O)cc(C(C)=O)c3c2CCCC3)ccccc1 | 41 | 41 | [0.61307467 0.11191407 0.7610963 0.19843751] | [0.11709173 0.22851564 0.88039733 0.46718751] | 1H NMR | 400 MHz | CDCl3 | 7.96 (s, 1H), 7.42-7.34 (m, 3H), 7.16-7.06 (m, 2H), 3.96 (q, J = 7.1 Hz, 2H), 3.03 (t, J = 6.3 Hz, 2H), 2.62 (s, 3H), 2.40 (t, J = 6.4 Hz, 2H), 1.75-1.63 (m, 4H), 0.90 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 7.96, 7.96), ('m', [], '3H', 7.42, 7.34), ('m', [], '2H', 7.16, 7.06), ('q', ['7.1Hz'], '2H', 3.96, 3.96), ('t', ['6.3Hz'], '2H', 3.03, 3.03), ('s', [], '3H', 2.62, 2.62), ('t', ['6.4Hz'], '2H', 2.4, 2.4), ('m', [], '4H', 1.75, 1.63), ('t', ['7.1Hz'], '3H', 0.9, 0.9)] | 22 | 11 | 22 |
10.1002_chem.201805823 | c1(-c2c(C(OCC)=O)cc(C(C)=O)c3c2CCCC3)ccccc1 | 41 | 41 | [0.61307467 0.11191407 0.7610963 0.19843751] | [0.11709173 0.22851564 0.88039733 0.46718751] | 13C NMR | 101 MHz | CDCl3 | 202.4, 168.0, 144.9, 140.9, 140.1, 138.2, 138.0, 129.0, 128.5, 128.1, 127.2, 127.1, 60.9, 30.4, 29.3, 28.6, 22.5, 22.4, 13.7 | null | [(202.4, None, None), (168.0, None, None), (144.9, None, None), (140.9, None, None), (140.1, None, None), (138.2, None, None), (138.0, None, None), (129.0, None, None), (128.5, None, None), (128.1, None, None), (127.2, None, None), (127.1, None, None), (60.9, None, None), (30.4, None, None), (29.3, None, None), (28.6, ... | 21 | 19 | 19 |
10.1002_chem.201805823 | CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c2c(c(C(C)=O)c1)CCCC2 | 41 | 41 | [0.6484231 0.50078128 0.79644473 0.63828131] | [0.11819637 0.67187507 0.87874031 0.91250001] | 1H NMR | 700 MHz | CDCl3 | 8.30-8.27 (m, 2H), 8.06 (s, 1H), 7.32-7.28 (m, 2H), 4.04 (q, J = 7.1 Hz, 2H), 3.03 (t, J = 6.3 Hz, 2H), 2.63 (s, 3H), 2.29 (t, J = 6.4 Hz, 2H), 1.75-1.71 (m, 2H), 1.69-1.65 (m, 2H), 1.01 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.3, 8.27), ('s', [], '1H', 8.06, 8.06), ('m', [], '2H', 7.32, 7.28), ('q', ['7.1Hz'], '2H', 4.04, 4.04), ('t', ['6.3Hz'], '2H', 3.03, 3.03), ('s', [], '3H', 2.63, 2.63), ('t', ['6.4Hz'], '2H', 2.29, 2.29), ('m', [], '2H', 1.75, 1.71), ('m', [], '2H', 1.69, 1.65), ('t', ['7.1Hz'], '3H', 1.01, 1.01)] | 21 | 10 | 21 |
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