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.4c00526 | C(CCC=C=C)(C(=O)OCC)c1nc2ccc(Cl)cc2o1 | 34 | 34 | [0.39877468 0.12558594 0.59705738 0.19433596] | [0.11653942 0.28046876 0.87984499 0.34218751] | 13C NMR | 126 MHz | C6D6 | 209.0, 169.2, 164.3, 151.5, 140.6, 130.9, 125.3, 121.0, 111.5, 88.9, 75.7, 61.6, 45.8, 29.5, 26.0, 14.0 | null | [(209.0, None, None), (169.2, None, None), (164.3, None, None), (151.5, None, None), (140.6, None, None), (130.9, None, None), (125.3, None, None), (121.0, None, None), (111.5, None, None), (88.9, None, None), (75.7, None, None), (61.6, None, None), (45.8, None, None), (29.5, None, None), (26.0, None, None), (14.0, Non... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | C(CCC=C=C)(C(=O)OCC)c1nc2cccc(C)c2o1 | 36 | 36 | [0.41423964 0.12519532 0.58104013 0.21152344] | [0.11543478 0.42109376 0.35514144 0.43359379] | 13C NMR | 101 MHz | CDCl3 | 208.9, 169.8, 163.0, 150.3, 140.8, 126.2, 124.4, 121.3, 117.6, 88.6, 75.7, 61.8, 45.7, 29.5, 26.0, 15.3, 14.2 | null | [(208.9, None, None), (169.8, None, None), (163.0, None, None), (150.3, None, None), (140.8, None, None), (126.2, None, None), (124.4, None, None), (121.3, None, None), (117.6, None, None), (88.6, None, None), (75.7, None, None), (61.8, None, None), (45.7, None, None), (29.5, None, None), (26.0, None, None), (15.3, Non... | 17 | 17 | 17 |
10.1021_acs.orglett.4c00526 | C(CCC=C=C)(C(=O)OCC)c1nc2cccc(Br)c2o1 | 37 | 37 | [0.41423964 0.12539063 0.58104013 0.21152344] | [0.11515862 0.42109376 0.35541761 0.43359379] | 13C NMR | 126 MHz | CDCl3 | 208.8, 169.4, 163.7, 149.3, 141.9, 128.4, 125.7, 119.4, 102.7, 88.5, 75.9, 62.1, 45.6, 29.5, 26.0, 14.2 | null | [(208.8, None, None), (169.4, None, None), (163.7, None, None), (149.3, None, None), (141.9, None, None), (128.4, None, None), (125.7, None, None), (119.4, None, None), (102.7, None, None), (88.5, None, None), (75.9, None, None), (62.1, None, None), (45.6, None, None), (29.5, None, None), (26.0, None, None), (14.2, Non... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | c1([N+](=O)[O-])cc(Cl)cc2nc(C(CCC=C=C)C(=O)OCC)oc12 | 38 | 38 | [0.39877468 0.12539063 0.59705738 0.21132814] | [0.11543478 0.42109376 0.35541761 0.43359379] | 13C NMR | 101 MHz | CDCl3 | 208.9, 168.8, 167.3, 145.4, 142.6, 133.2, 130.2, 126.8, 121.4, 88.2, 76.0, 62.3, 45.5, 29.4, 25.9, 14.2 | null | [(208.9, None, None), (168.8, None, None), (167.3, None, None), (145.4, None, None), (142.6, None, None), (133.2, None, None), (130.2, None, None), (126.8, None, None), (121.4, None, None), (88.2, None, None), (76.0, None, None), (62.3, None, None), (45.5, None, None), (29.4, None, None), (25.9, None, None), (14.2, Non... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | C(CCC=C=C)(C(=O)OCC)c1nc2cc3ccccc3cc2o1 | 39 | 39 | [0.39490845 0.12558594 0.59981898 0.19238283] | [0.11571093 0.41171877 0.35541761 0.42421876] | 13C NMR | 101 MHz | CDCl3 | 208.9, 169.5, 165.6, 149.9, 141.1, 131.8, 131.4, 128.7, 128.1, 125.7, 124.9, 117.7, 106.7, 88.6, 75.8, 62.0, 45.9, 29.4, 26.0, 14.2 | null | [(208.9, None, None), (169.5, None, None), (165.6, None, None), (149.9, None, None), (141.1, None, None), (131.8, None, None), (131.4, None, None), (128.7, None, None), (128.1, None, None), (125.7, None, None), (124.9, None, None), (117.7, None, None), (106.7, None, None), (88.6, None, None), (75.8, None, None), (62.0,... | 20 | 20 | 20 |
10.1021_acs.orglett.4c00526 | C(CCC=C=C)(C(=O)OC)c1nc2ccccc2o1 | 40 | 40 | [0.41423964 0.12558594 0.5799355 0.19218751] | [0.11598709 0.27734377 0.87929265 0.33828126] | 13C NMR | 101 MHz | CDCl3 | 208.9, 170.2, 163.1, 151.1, 141.2, 125.3, 124.6, 120.3, 110.8, 88.5, 75.8, 52.9, 45.5, 29.4, 25.9 | null | [(208.9, None, None), (170.2, None, None), (163.1, None, None), (151.1, None, None), (141.2, None, None), (125.3, None, None), (124.6, None, None), (120.3, None, None), (110.8, None, None), (88.5, None, None), (75.8, None, None), (52.9, None, None), (45.5, None, None), (29.4, None, None), (25.9, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.4c00526 | C(CCC=C=C)(C(=O)OCC)c1nc2ccccc2s1 | 41 | 41 | [0.41479195 0.12558594 0.58048779 0.19218751] | [0.11653942 0.27734377 0.88094957 0.36250001] | 13C NMR | 126 MHz | CDCl3 | 208.8, 171.2, 168.7, 135.2, 126.4, 125.5, 123.1, 121.8, 88.6, 77.4, 75.8, 61.9, 50.2, 32.9, 25.9, 14.3 | null | [(208.8, None, None), (171.2, None, None), (168.7, None, None), (135.2, None, None), (126.4, None, None), (125.5, None, None), (123.1, None, None), (121.8, None, None), (88.6, None, None), (77.4, None, None), (75.8, None, None), (61.9, None, None), (50.2, None, None), (32.9, None, None), (25.9, None, None), (14.3, None... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | CCOC(=O)C(CCC=C=C)c1nc2c(C)cccc2o1 | 42 | 42 | [0.41423964 0.12578126 0.58104013 0.19257813] | [0.11653942 0.40234379 0.35541761 0.41562502] | 13C NMR | 126 MHz | CDCl3 | 208.8, 169.9, 162.3, 150.9, 140.5, 130.7, 125.0, 124.8, 108.1, 88.6, 75.7, 61.9, 45.8, 29.5, 26.0, 16.7, 14.2 | null | [(208.8, None, None), (169.9, None, None), (162.3, None, None), (150.9, None, None), (140.5, None, None), (130.7, None, None), (125.0, None, None), (124.8, None, None), (108.1, None, None), (88.6, None, None), (75.7, None, None), (61.9, None, None), (45.8, None, None), (29.5, None, None), (26.0, None, None), (16.7, Non... | 17 | 17 | 17 |
10.1021_acs.orglett.4c00526 | C=C=CCC(C(=O)OCC)c1nc2ccccc2o1 | 43 | 43 | [0.41921052 0.12539063 0.57662157 0.20351564] | [0.11598709 0.41328126 0.35514144 0.42578129] | 13C NMR | 126 MHz | C6D6 | 209.2, 168.9, 163.3, 151.5, 142.0, 128.4, 125.2, 120.6, 110.7, 87.1, 76.1, 61.6, 46.4, 29.1, 14.0 | null | [(209.2, None, None), (168.9, None, None), (163.3, None, None), (151.5, None, None), (142.0, None, None), (128.4, None, None), (125.2, None, None), (120.6, None, None), (110.7, None, None), (87.1, None, None), (76.1, None, None), (61.6, None, None), (46.4, None, None), (29.1, None, None), (14.0, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.4c00526 | C(C)(CCC=C=C)(C(=O)OCC)c1nc2ccccc2o1 | 44 | 44 | [0.41423964 0.12578126 0.58214476 0.19296875] | [0.11626326 0.5699219 0.35541761 0.58242189] | 13C NMR | 126 MHz | C6D6 | 208.8, 172.2, 167.3, 151.5, 141.9, 125.1, 124.5, 120.6, 110.7, 89.8, 75.8, 61.5, 49.1, 36.6, 23.7, 21.6, 13.9 | null | [(208.8, None, None), (172.2, None, None), (167.3, None, None), (151.5, None, None), (141.9, None, None), (125.1, None, None), (124.5, None, None), (120.6, None, None), (110.7, None, None), (89.8, None, None), (75.8, None, None), (61.5, None, None), (49.1, None, None), (36.6, None, None), (23.7, None, None), (21.6, Non... | 17 | 17 | 17 |
10.1021_acs.orglett.4c00526 | C(=O)(OCC)C1=C2Oc3ccccc3N2[C@@H](C=C)CC1 | 45 | 45 | [0.41921052 0.12539063 0.57717391 0.20000001] | [0.11571093 0.42695313 0.35514144 0.43945316] | 13C NMR | 126 MHz | C6D6 | 166.0, 157.4, 147.7, 134.9, 132.3, 123.6, 121.2, 116.5, 109.6, 107.1, 75.0, 59.1, 54.4, 25.8, 18.7, 15.2 | null | [(166.0, None, None), (157.4, None, None), (147.7, None, None), (134.9, None, None), (132.3, None, None), (123.6, None, None), (121.2, None, None), (116.5, None, None), (109.6, None, None), (107.1, None, None), (75.0, None, None), (59.1, None, None), (54.4, None, None), (25.8, None, None), (18.7, None, None), (15.2, No... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | C(=O)(OCC)C1=C2Oc3ccc(C)cc3N2[C@@H](C=C)CC1 | 46 | 46 | [0.40098396 0.1109375 0.59540041 0.18593751] | [0.11571093 0.41171877 0.35541761 0.42421876] | 13C NMR | 126 MHz | C6D6 | 166.1, 157.7, 145.9, 135.0, 133.3, 132.3, 121.6, 116.4, 109.2, 107.7, 74.9, 59.1, 54.2, 25.7, 21.3, 18.7, 15.3 | null | [(166.1, None, None), (157.7, None, None), (145.9, None, None), (135.0, None, None), (133.3, None, None), (132.3, None, None), (121.6, None, None), (116.4, None, None), (109.2, None, None), (107.7, None, None), (74.9, None, None), (59.1, None, None), (54.2, None, None), (25.7, None, None), (21.3, None, None), (18.7, No... | 17 | 17 | 17 |
10.1021_acs.orglett.4c00526 | C(=O)(OCC)C1=C2Oc3ccc(OC)cc3N2[C@@H](C=C)CC1 | 48 | 48 | [0.39435614 0.11083985 0.60147594 0.1864258 ] | [0.11571093 0.41171877 0.35514144 0.42421876] | 13C NMR | 126 MHz | CDCl3 | 166.6, 157.3, 141.9, 134.9, 132.8, 117.5, 109.9, 105.9, 95.4, 59.3, 56.3, 55.1, 54.4, 29.5, 26.3, 18.3, 14.9 | null | [(166.6, None, None), (157.3, None, None), (141.9, None, None), (134.9, None, None), (132.8, None, None), (117.5, None, None), (109.9, None, None), (105.9, None, None), (95.4, None, None), (59.3, None, None), (56.3, None, None), (55.1, None, None), (54.4, None, None), (29.5, None, None), (26.3, None, None), (18.3, None... | 17 | 17 | 17 |
10.1021_acs.orglett.4c00526 | C=C[C@@H]1CCC(C(=O)OCC)=C2Oc3ccc(Cl)cc3N21 | 49 | 49 | [0.40319325 0.11113281 0.59319115 0.18574219] | [0.11571093 0.41171877 0.35541761 0.42421876] | 13C NMR | 126 MHz | C6D6 | 165.8, 157.4, 146.3, 134.3, 133.5, 129.1, 120.8, 116.7, 110.0, 107.6, 76.0, 59.3, 54.4, 25.6, 18.6, 15.2 | null | [(165.8, None, None), (157.4, None, None), (146.3, None, None), (134.3, None, None), (133.5, None, None), (129.1, None, None), (120.8, None, None), (116.7, None, None), (110.0, None, None), (107.6, None, None), (76.0, None, None), (59.3, None, None), (54.4, None, None), (25.6, None, None), (18.6, None, None), (15.2, No... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | C=C[C@@H]1CCC(C(=O)OCC)=C2Oc3ccc(Br)cc3N21 | 50 | 50 | [0.12040566 0.1109375 0.31040356 0.18593751] | [0.11571093 0.41210941 0.35541761 0.4246094 ] | 13C NMR | 126 MHz | C6D6 | 165.8, 157.2, 146.8, 134.3, 133.8, 123.8, 116.7, 116.3, 110.5, 110.3, 76.0, 59.3, 54.4, 25.6, 18.6, 15.1 | null | [(165.8, None, None), (157.2, None, None), (146.8, None, None), (134.3, None, None), (133.8, None, None), (123.8, None, None), (116.7, None, None), (116.3, None, None), (110.5, None, None), (110.3, None, None), (76.0, None, None), (59.3, None, None), (54.4, None, None), (25.6, None, None), (18.6, None, None), (15.1, No... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | [N+](=O)([O-])c1ccc2c(c1)N1C(=C(C(=O)OCC)CC[C@@H]1C=C)O2 | 51 | 51 | [0.39601308 0.12519532 0.60037132 0.20058595] | [0.11598709 0.42656253 0.35514144 0.43906252] | 13C NMR | 101 MHz | CDCl3 | 166.0, 157.7, 151.6, 144.9, 133.9, 133.0, 118.7, 118.2, 109.2, 102.4, 77.4, 59.8, 55.1, 25.8, 18.0, 14.8 | null | [(166.0, None, None), (157.7, None, None), (151.6, None, None), (144.9, None, None), (133.9, None, None), (133.0, None, None), (118.7, None, None), (118.2, None, None), (109.2, None, None), (102.4, None, None), (77.4, None, None), (59.8, None, None), (55.1, None, None), (25.8, None, None), (18.0, None, None), (14.8, No... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | C(=O)(OCC)C1=C2Oc3cc(C)ccc3N2[C@@H](C=C)CC1 | 52 | 52 | [0.40098396 0.1248047 0.59540041 0.20371094] | [0.11571093 0.43046878 0.35569378 0.44296877] | 13C NMR | 126 MHz | C6D6 | 166.1, 157.7, 147.9, 135.1, 131.1, 130.1, 123.9, 116.4, 110.5, 106.7, 74.7, 59.1, 54.4, 25.8, 21.1, 18.7, 15.3 | null | [(166.1, None, None), (157.7, None, None), (147.9, None, None), (135.1, None, None), (131.1, None, None), (130.1, None, None), (123.9, None, None), (116.4, None, None), (110.5, None, None), (106.7, None, None), (74.7, None, None), (59.1, None, None), (54.4, None, None), (25.8, None, None), (21.1, None, None), (18.7, No... | 17 | 17 | 17 |
10.1021_acs.orglett.4c00526 | c1(-c2ccc3c(c2)OC2=C(C(=O)OCC)CC[C@H](C=C)N23)ccccc1 | 53 | 53 | [0.40319325 0.1248047 0.59319115 0.20371094] | [0.11488246 0.28203126 0.88039733 0.36718754] | 13C NMR | 101 MHz | CDCl3 | 166.7, 147.0, 140.8, 138.3, 134.5, 132.2, 129.0, 128.8, 127.6, 127.4, 126.9, 117.9, 110.3, 59.7, 55.2, 54.2, 29.6, 26.0, 18.4, 14.9 | null | [(166.7, None, None), (147.0, None, None), (140.8, None, None), (138.3, None, None), (134.5, None, None), (132.2, None, None), (129.0, None, None), (128.8, None, None), (127.6, None, None), (127.4, None, None), (126.9, None, None), (117.9, None, None), (110.3, None, None), (59.7, None, None), (55.2, None, None), (54.2,... | 22 | 20 | 20 |
10.1021_acs.orglett.4c00526 | C=C[C@H]1CCC(C(=O)OCC)=C2Oc3cc(F)ccc3N21 | 54 | 54 | [0.40761179 0.12460938 0.58877259 0.20390626] | [0.11571093 0.43046878 0.35541761 0.44296877] | 13C NMR | 126 MHz | C6D6 | 165.8, 159.3, 157.8, 157.4, 147.8, 134.9, 116.6, 109.7, 109.5, 106.4, 99.2, 98.9, 75.4, 59.2, 54.5, 25.8, 18.6, 15.2 | null | [(165.8, None, None), (159.3, None, None), (157.8, None, None), (157.4, None, None), (147.8, None, None), (134.9, None, None), (116.6, None, None), (109.7, None, None), (109.5, None, None), (106.4, None, None), (99.2, None, None), (98.9, None, None), (75.4, None, None), (59.2, None, None), (54.5, None, None), (25.8, No... | 16 | 16 | 18 |
10.1021_acs.orglett.4c00526 | C=C[C@H]1CCC(C(=O)OCC)=C2Oc3cc(F)ccc3N21 | 54 | 54 | [0.40761179 0.12460938 0.58877259 0.20390626] | [0.11571093 0.43046878 0.35541761 0.44296877] | 19F NMR | 471 MHz | C6D6 | -120.85--120.79 (m) | null | [([-120.85, -120.79], 'm', None)] | 1 | 1 | 1 |
10.1021_acs.orglett.4c00526 | C=C[C@@H]1CCC(C(=O)OCC)=C2Oc3cc(Cl)ccc3N21 | 55 | 55 | [0.40374556 0.12500001 0.59263881 0.20390626] | [0.11571093 0.43046878 0.35541761 0.44296877] | 13C NMR | 126 MHz | C6D6 | 165.8, 157.3, 148.0, 134.7, 131.1, 126.3, 123.5, 116.6, 110.5, 107.1, 75.8, 59.3, 54.4, 25.7, 18.6, 15.2 | null | [(165.8, None, None), (157.3, None, None), (148.0, None, None), (134.7, None, None), (131.1, None, None), (126.3, None, None), (123.5, None, None), (116.6, None, None), (110.5, None, None), (107.1, None, None), (75.8, None, None), (59.3, None, None), (54.4, None, None), (25.7, None, None), (18.6, None, None), (15.2, No... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | C=C[C@H]1CCC(C(=O)OCC)=C2Oc3cc([N+](=O)[O-])ccc3N21 | 56 | 56 | [0.39601308 0.12519532 0.60037132 0.20410158] | [0.11571093 0.43046878 0.35541761 0.44296877] | 13C NMR | 101 MHz | CDCl3 | 166.1, 157.3, 147.1, 142.3, 137.5, 133.8, 121.9, 118.1, 105.6, 105.5, 78.5, 59.9, 55.3, 25.8, 18.0, 14.8 | null | [(166.1, None, None), (157.3, None, None), (147.1, None, None), (142.3, None, None), (137.5, None, None), (133.8, None, None), (121.9, None, None), (118.1, None, None), (105.6, None, None), (105.5, None, None), (78.5, None, None), (59.9, None, None), (55.3, None, None), (25.8, None, None), (18.0, None, None), (14.8, No... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | C(=O)(OCC)C1=C2Oc3c(C)cccc3N2[C@@H](C=C)CC1 | 57 | 57 | [0.41921052 0.1248047 0.57717391 0.21894532] | [0.11626326 0.44453126 0.35541761 0.45703129] | 13C NMR | 101 MHz | CDCl3 | 166.9, 157.9, 145.8, 134.9, 131.4, 123.7, 123.3, 120.3, 117.2, 104.8, 74.0, 59.2, 54.7, 26.0, 18.0, 14.9, 14.5 | null | [(166.9, None, None), (157.9, None, None), (145.8, None, None), (134.9, None, None), (131.4, None, None), (123.7, None, None), (123.3, None, None), (120.3, None, None), (117.2, None, None), (104.8, None, None), (74.0, None, None), (59.2, None, None), (54.7, None, None), (26.0, None, None), (18.0, None, None), (14.9, No... | 17 | 17 | 17 |
10.1021_acs.orglett.4c00526 | C1(C(=O)OCC)=C2Oc3c(cc(Cl)cc3[N+](=O)[O-])N2[C@@H](C=C)CC1 | 59 | 59 | [0.40374556 0.12519532 0.59263881 0.21933594] | [0.11515862 0.44609378 0.35541761 0.45859377] | 13C NMR | 101 MHz | CDCl3 | 166.1, 156.7, 133.5, 129.7, 124.1, 118.8, 115.5, 111.6, 78.9, 61.8, 60.3, 49.3, 29.8, 25.8, 22.6, 14.3 | null | [(166.1, None, None), (156.7, None, None), (133.5, None, None), (129.7, None, None), (124.1, None, None), (118.8, None, None), (115.5, None, None), (111.6, None, None), (78.9, None, None), (61.8, None, None), (60.3, None, None), (49.3, None, None), (29.8, None, None), (25.8, None, None), (22.6, None, None), (14.3, None... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | C(=O)(OC)C1=C2Oc3ccccc3N2[C@@H](C=C)CC1 | 61 | 61 | [0.41644892 0.12519532 0.5777262 0.19980469] | [0.11571093 0.42695313 0.35514144 0.43945316] | 13C NMR | 101 MHz | CDCl3 | 167.0, 157.8, 147.2, 134.7, 131.8, 124.0, 121.6, 117.4, 110.1, 107.3, 74.1, 54.7, 50.8, 25.9, 18.1 | null | [(167.0, None, None), (157.8, None, None), (147.2, None, None), (134.7, None, None), (131.8, None, None), (124.0, None, None), (121.6, None, None), (117.4, None, None), (110.1, None, None), (107.3, None, None), (74.1, None, None), (54.7, None, None), (50.8, None, None), (25.9, None, None), (18.1, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.4c00526 | C=C[C@H]1CCC(C(=O)OCC)=C2Sc3ccccc3N21 | 62 | 62 | [0.42086746 0.12539063 0.57551694 0.20019533] | [0.11571093 0.42695313 0.35514144 0.43945316] | 13C NMR | 126 MHz | C6D6 | 167.4, 153.3, 141.1, 134.4, 128.4, 125.7, 121.9, 121.7, 116.5, 109.0, 89.5, 59.6, 54.8, 24.8, 18.5, 15.0 | null | [(167.4, None, None), (153.3, None, None), (141.1, None, None), (134.4, None, None), (128.4, None, None), (125.7, None, None), (121.9, None, None), (121.7, None, None), (116.5, None, None), (109.0, None, None), (89.5, None, None), (59.6, None, None), (54.8, None, None), (24.8, None, None), (18.5, None, None), (15.0, No... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | c1(/C=C/[C@H]2CCC(C(=O)OCC)=C3Oc4ccccc4N32)ccccc1 | 64 | 64 | [0.41755355 0.15976563 0.57717391 0.23945313] | [0.11681558 0.52500002 0.36812096 0.53750001] | 13C NMR | 101 MHz | C6D6 | 166.1, 157.5, 147.8, 136.2, 132.4, 132.2, 128.8, 128.4, 127.0, 126.7, 123.7, 121.3, 109.7, 107.3, 75.2, 59.2, 54.6, 26.8, 19.2, 15.3 | null | [(166.1, None, None), (157.5, None, None), (147.8, None, None), (136.2, None, None), (132.4, None, None), (132.2, None, None), (128.8, None, None), (128.4, None, None), (127.0, None, None), (126.7, None, None), (123.7, None, None), (121.3, None, None), (109.7, None, None), (107.3, None, None), (75.2, None, None), (59.2... | 22 | 20 | 20 |
10.1021_acs.orglett.4c00526 | C(=O)(OCC)[C@@]1(c2nc3ccccc3o2)CC=CCC1 | 65 | 65 | [0.41921052 0.16015625 0.57717391 0.21328126] | [0.11543478 0.45000003 0.36839711 0.46250002] | 1H NMR | 500 MHz | C6D6 | 7.65 (ddd, J = 7.9, 1.4, 0.7 Hz, 1H, Ar-H), 7.19 (ddd, J = 7.9, 1.3, 0.7 Hz, 1H, Ar-H), 6.90-6.98 (m, 2H, Ar-H), 5.62-5.67 (m, 1H, CH), 5.49-5.54 (m, 1H, CH), 3.86 (q, J = 7.1 Hz, 2H, OCH2-CH3), 3.07-3.13 (m, 1H, CH2), 2.95-3.02 (m, 1H, CH2), 2.59-2.65 (m, 1H, CH2), 2.47-2.53 (m, 1H, CH2), 2.03-2.08 (m, 2H, CH2), 0.77 ... | null | [('ddd', ['7.9Hz', '1.4Hz', '0.7Hz'], '1H', 7.65, 7.65), ('ddd', ['7.9Hz', '1.3Hz', '0.7Hz'], '1H', 7.19, 7.19), ('m', [], '2H', 6.98, 6.9), ('m', [], '1H', 5.67, 5.62), ('m', [], '1H', 5.54, 5.49), ('q', ['7.1Hz'], '2H', 3.86, 3.86), ('m', [], '1H', 3.13, 3.07), ('m', [], '1H', 3.02, 2.95), ('m', [], '1H', 2.65, 2.59)... | 17 | 11 | 17 |
10.1021_acs.orglett.4c00526 | C(=O)(OCC)[C@@]1(c2nc3ccccc3o2)CC=CCC1 | 65 | 65 | [0.41921052 0.16015625 0.57717391 0.21328126] | [0.11543478 0.45000003 0.36839711 0.46250002] | 13C NMR | 126 MHz | C6D6 | 171.7, 166.6, 151.5, 142.1, 126.5, 125.0, 124.5, 124.2, 120.6, 110.7, 61.5, 48.4, 31.9, 28.9, 22.7, 13.9 | null | [(171.7, None, None), (166.6, None, None), (151.5, None, None), (142.1, None, None), (126.5, None, None), (125.0, None, None), (124.5, None, None), (124.2, None, None), (120.6, None, None), (110.7, None, None), (61.5, None, None), (48.4, None, None), (31.9, None, None), (28.9, None, None), (22.7, None, None), (13.9, No... | 16 | 16 | 16 |
10.1002_ajoc.201700681 | O=C(NCc1ccccc1)c1ccccc1 | 2 | 2 | [0.12208181 0.134375 0.29724266 0.19570314] | [0.11475184 0.21972658 0.88363977 0.3498047 ] | 1H NMR | 250 MHz | CDCl3 | 7.71 (d, J = 7.5 Hz, 2H), 7.43-7.18 (m, 8H), 6.36 (s, 1H), 4.57 (d, J = 5.5 Hz, 2H) | null | [('d', ['7.5Hz'], '2H', 7.71, 7.71), ('m', [], '8H', 7.43, 7.18), ('s', [], '1H', 6.36, 6.36), ('d', ['5.5Hz'], '2H', 4.57, 4.57)] | 13 | 8 | 13 |
10.1002_ajoc.201700681 | O=C(NCc1ccccc1)c1ccccc1 | 2 | 2 | [0.12208181 0.134375 0.29724266 0.19570314] | [0.11475184 0.21972658 0.88363977 0.3498047 ] | 13C NMR | 100 MHz | CDCl3 | 167.5, 138.2, 134.4, 131.5, 128.8, 128.6, 127.9, 127.6, 126.9, 44.4 | null | [(167.5, None, None), (138.2, None, None), (134.4, None, None), (131.5, None, None), (128.8, None, None), (128.6, None, None), (127.9, None, None), (127.6, None, None), (126.9, None, None), (44.4, None, None)] | 14 | 10 | 10 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)NCc2ccccc2)cc1 | 2 | 2 | [0.12208181 0.41640627 0.32656252 0.47812502] | [0.11525736 0.50937502 0.8826287 0.66718755] | 1H NMR | 250 MHz | CDCl3 | 7.64 (d, J = 8.2 Hz, 2H), 7.29-7.24 (m, 5H), 7.17 (d, J = 8.2 Hz, 2H), 6.34 (s, 1H), 4.57 (d, J = 5.5 Hz, 2H), 2.61 (q, J = 7.4 Hz, 2H), 1.17 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.64, 7.64), ('m', [], '5H', 7.29, 7.24), ('d', ['8.2Hz'], '2H', 7.17, 7.17), ('s', [], '1H', 6.34, 6.34), ('d', ['5.5Hz'], '2H', 4.57, 4.57), ('q', ['7.4Hz'], '2H', 2.61, 2.61), ('t', ['7.4Hz'], '3H', 1.17, 1.17)] | 17 | 9 | 17 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)NCc2ccccc2)cc1 | 2 | 2 | [0.12208181 0.41640627 0.32656252 0.47812502] | [0.11525736 0.50937502 0.8826287 0.66718755] | 13C NMR | 100 MHz | CDCl3 | 167.1, 148.5, 138.3, 131.7, 128.7, 128.1, 127.9, 127.6, 127.0, 44.2, 29.1, 15.7 | null | [(167.1, None, None), (148.5, None, None), (138.3, None, None), (131.7, None, None), (128.7, None, None), (128.1, None, None), (127.9, None, None), (127.6, None, None), (127.0, None, None), (44.2, None, None), (29.1, None, None), (15.7, None, None)] | 16 | 12 | 12 |
10.1002_ajoc.201700681 | O=C(NCc1ccccc1)c1ccc(F)cc1 | 2 | 2 | [0.1251149 0.73281252 0.32176014 0.80078133] | [0.11475184 0.82500003 0.88313423 0.90000006] | 1H NMR | 250 MHz | CDCl3 | 7.80 (t, J = 7.5 Hz, 2H), 7.35-7.32 (m, 5H), 7.10 (t, J = 8.5 Hz, 2H), 6.36 (s, 1H), 4.63 (d, J = 5.5 Hz, 2H) | null | [('t', ['7.5Hz'], '2H', 7.8, 7.8), ('m', [], '5H', 7.35, 7.32), ('t', ['8.5Hz'], '2H', 7.1, 7.1), ('s', [], '1H', 6.36, 6.36), ('d', ['5.5Hz'], '2H', 4.63, 4.63)] | 12 | 7 | 12 |
10.1002_ajoc.201700681 | O=C(NCc1ccccc1)c1ccc(F)cc1 | 2 | 2 | [0.1251149 0.73281252 0.32176014 0.80078133] | [0.11475184 0.82500003 0.88313423 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 166.3, 164.7 (d, J = 250.2 Hz), 138.0, 130.5, 129.3 (d, J = 8.8 Hz),128.8, 127.9, 127.7, 115.6 (d, J = 21.8 Hz), 44.4 | null | [(166.3, None, None), (164.7, 'd', 250.2), (138.0, None, None), (130.5, None, None), (129.3, 'd', 8.8), (128.8, None, None), (127.9, None, None), (127.7, None, None), (115.6, 'd', 21.8), (44.4, None, None)] | 14 | 10 | 10 |
10.1002_ajoc.201700681 | O=C(NC1CCCCC1)c1ccccc1 | 4 | 4 | [0.12840074 0.44453126 0.27702207 0.51171879] | [0.11424633 0.54023442 0.88465084 0.69804691] | 1H NMR | 250 MHz | CDCl3 | 7.68 (d, J = 7.1 Hz, 2H), 7.41-7.32 (m, 3H), 5.94 (s, 1H), 3.98-3.85 (m, 1H), 1.99-1.94 (m, 2H), 1.68-1.59 (m, 2H), 1.34-1.15 (m, 6H) | null | [('d', ['7.1Hz'], '2H', 7.68, 7.68), ('m', [], '3H', 7.41, 7.32), ('s', [], '1H', 5.94, 5.94), ('m', [], '1H', 3.98, 3.85), ('m', [], '2H', 1.99, 1.94), ('m', [], '2H', 1.68, 1.59), ('m', [], '6H', 1.34, 1.15)] | 17 | 8 | 17 |
10.1002_ajoc.201700681 | O=C(NC1CCCCC1)c1ccccc1 | 4 | 4 | [0.12840074 0.44453126 0.27702207 0.51171879] | [0.11424633 0.54023442 0.88465084 0.69804691] | 13C NMR | 100 MHz | CDCl3 | 166.7, 135.1, 131.4, 128.5, 127.0, 48.7, 33.2, 25.6, 24.9 | null | [(166.7, None, None), (135.1, None, None), (131.4, None, None), (128.5, None, None), (127.0, None, None), (48.7, None, None), (33.2, None, None), (25.6, None, None), (24.9, None, None)] | 13 | 9 | 9 |
10.1002_ajoc.201700681 | O=C(NC1CCCCC1)c1ccc(F)cc1 | 4 | 4 | [0.13370864 0.76406252 0.30583642 0.83437502] | [0.11475184 0.86171877 0.8826287 0.90859377] | 1H NMR | 250 MHz | CDCl3 | 7.78-7.72 (m, 2H), 7.11-7.04 (m, 2H), 6.10 (s, 1H), 3.98-3.87 (m, 1H), 2.03-1.98 (m, 2H), 1.78-1.61 (m, 3H), 1.43-1.15 (m, 5H) | null | [('m', [], '2H', 7.78, 7.72), ('m', [], '2H', 7.11, 7.04), ('s', [], '1H', 6.1, 6.1), ('m', [], '1H', 3.98, 3.87), ('m', [], '2H', 2.03, 1.98), ('m', [], '3H', 1.78, 1.61), ('m', [], '5H', 1.43, 1.15)] | 16 | 7 | 16 |
10.1002_ajoc.201700681 | O=C(NC1CCCCC1)c1ccc(F)cc1 | 4 | 4 | [0.13370864 0.76406252 0.30583642 0.83437502] | [0.11475184 0.86171877 0.8826287 0.90859377] | 13C NMR | 100 MHz | CDCl3 | 165.9 (d, J = 251.0 Hz), 165.3, 131.2, 129.17 (d, J = 8.8 Hz), 115.5 (d, J = 21.9 Hz), 48.1, 33.5, 25.9, 24.2 | null | [(165.9, 'd', 251.0), (165.3, None, None), (131.2, None, None), (129.17, 'd', 8.8), (115.5, 'd', 21.9), (48.1, None, None), (33.5, None, None), (25.9, None, None), (24.2, None, None)] | 13 | 9 | 9 |
10.1002_ajoc.201700681 | O=C(NCCC1=CCCCC1)c1ccccc1 | 5 | 5 | [0.13168659 0.2591797 0.32277116 0.32675784] | [0.11576287 0.35156254 0.88313423 0.51093755] | 1H NMR | 250 MHz | CDCl3 | 7.66 (d, J = 8.0 Hz, 2H), 7.41-7.31 (m, 3H), 6.13 (s, 1H), 5.47-5.46 (m, 1H), 3.45 (q, J = 6.7 Hz, 2H), 2.18 (t, J = 6.7 Hz, 2H), 1.96-1.90 (m, 4H), 1.61-1.47 (m, 4H) | null | [('d', ['8.0Hz'], '2H', 7.66, 7.66), ('m', [], '3H', 7.41, 7.31), ('s', [], '1H', 6.13, 6.13), ('m', [], '1H', 5.47, 5.46), ('q', ['6.7Hz'], '2H', 3.45, 3.45), ('t', ['6.7Hz'], '2H', 2.18, 2.18), ('m', [], '4H', 1.96, 1.9), ('m', [], '4H', 1.61, 1.47)] | 19 | 11 | 19 |
10.1002_ajoc.201700681 | O=C(NCCC1=CCCCC1)c1ccccc1 | 5 | 5 | [0.13168659 0.2591797 0.32277116 0.32675784] | [0.11576287 0.35156254 0.88313423 0.51093755] | 13C NMR | 100 MHz | CDCl3 | 167.4, 134.8, 134.7, 131.3, 128.5, 126.8, 123.9, 37.6, 37.5, 27.8, 25.3, 22.8, 22.4 | null | [(167.4, None, None), (134.8, None, None), (134.7, None, None), (131.3, None, None), (128.5, None, None), (126.8, None, None), (123.9, None, None), (37.6, None, None), (37.5, None, None), (27.8, None, None), (25.3, None, None), (22.8, None, None), (22.4, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.201700681 | O=C(NCCC1=CCCCC1)c1ccc(F)cc1 | 5 | 5 | [0.12738971 0.57500003 0.34021141 0.64921878] | [0.11475184 0.67656253 0.88313423 0.86250005] | 1H NMR | 250 MHz | CDCl3 | 7.78-7.74 (m, 2H), 7.14-7.10 (m, 2H), 6.13 (s, 1H), 5.57 (s, 1H), 3.53 (q, J = 6.7 Hz, 2H), 2.27 (t, J = 6.7 Hz, 2H), 2.05-1.99 (m, 4H), 1.68-1.58 (m, 4H) | null | [('m', [], '2H', 7.78, 7.74), ('m', [], '2H', 7.14, 7.1), ('s', [], '1H', 6.13, 6.13), ('s', [], '1H', 5.57, 5.57), ('q', ['6.7Hz'], '2H', 3.53, 3.53), ('t', ['6.7Hz'], '2H', 2.27, 2.27), ('m', [], '4H', 2.05, 1.99), ('m', [], '4H', 1.68, 1.58)] | 18 | 10 | 18 |
10.1002_ajoc.201700681 | O=C(NCCC1=CCCCC1)c1ccc(F)cc1 | 5 | 5 | [0.12738971 0.57500003 0.34021141 0.64921878] | [0.11475184 0.67656253 0.88313423 0.86250005] | 13C NMR | 100 MHz | CDCl3 | 166.3, 164.6 (d, J = 251.1 Hz), 134.7, 131.0, 129.1 (d, J = 8.9 Hz), 123.9, 115.6 (d, J = 21.9 Hz), 37.6, 37.5, 27.8, 25.2, 22.8, 22.3 | null | [(166.3, None, None), (164.6, 'd', 251.1), (134.7, None, None), (131.0, None, None), (129.1, 'd', 8.9), (123.9, None, None), (115.6, 'd', 21.9), (37.6, None, None), (37.5, None, None), (27.8, None, None), (25.2, None, None), (22.8, None, None), (22.3, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.201700681 | O=C(Nc1ccccc1)c1ccccc1 | 6 | 6 | [0.12385112 0.10117188 0.27297797 0.16679689] | [0.11525736 0.19052735 0.88363977 0.32187502] | 1H NMR | 250 MHz | CDCl3 | 7.96 (s, 1H), 7.84-7.79 (m, 2H), 7.59 (d, J = 8.9 Hz, 2H), 7.45-7.40 (m, 1H), 7.30 (t, J = 7.9 Hz, 2H), 7.11-7.05 (m, 3H) | null | [('s', [], '1H', 7.96, 7.96), ('m', [], '2H', 7.84, 7.79), ('d', ['8.9Hz'], '2H', 7.59, 7.59), ('m', [], '1H', 7.45, 7.4), ('t', ['7.9Hz'], '2H', 7.3, 7.3), ('m', [], '3H', 7.11, 7.05)] | 11 | 7 | 11 |
10.1002_ajoc.201700681 | O=C(Nc1ccccc1)c1ccccc1 | 6 | 6 | [0.12385112 0.10117188 0.27297797 0.16679689] | [0.11525736 0.19052735 0.88363977 0.32187502] | 13C NMR | 100 MHz | CDCl3 | 165.4, 137.1, 134.4, 132.2, 128.8, 128.6, 127.7, 124.7, 120.0 | null | [(165.4, None, None), (137.1, None, None), (134.4, None, None), (132.2, None, None), (128.8, None, None), (128.6, None, None), (127.7, None, None), (124.7, None, None), (120.0, None, None)] | 13 | 9 | 9 |
10.1002_ajoc.201700681 | Cc1ccc(NC(=O)c2ccccc2)cc1 | 6 | 6 | [0.12941177 0.38535159 0.30305608 0.45234376] | [0.11525736 0.47734378 0.8826287 0.60781255] | 1H NMR | 250 MHz | CDCl3 | 7.90 (s, 1H), 7.85 (d, J = 7.4 Hz, 2H), 7.53-7.42 (m, 5H), 7.16 (d, J = 7.4 Hz, 2H), 2.34 (s, 3H) | null | [('s', [], '1H', 7.9, 7.9), ('d', ['7.4Hz'], '2H', 7.85, 7.85), ('m', [], '5H', 7.53, 7.42), ('d', ['7.4Hz'], '2H', 7.16, 7.16), ('s', [], '3H', 2.34, 2.34)] | 13 | 7 | 13 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 | 6 | 6 | [0.13054918 0.67578133 0.38014707 0.75546881] | [0.11525736 0.78164064 0.8826287 0.88437506] | 1H NMR | 250 MHz | CDCl3 | 7.64 (d, J = 8.2 Hz, 2H), 7.28 (d, J = 8.0 Hz, 2H), 7.21 (m, 4H), 6.27 (s, 1H), 4.54 (d, J = 5.6 Hz, 2H), 2.62 (q, J = 7.5 Hz, 2H), 1.24-1.23 (m, 9H), 1.17 (t, J = 7.6 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.64, 7.64), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('m', [], '4H', 7.21, 7.21), ('s', [], '1H', 6.27, 6.27), ('d', ['5.6Hz'], '2H', 4.54, 4.54), ('q', ['7.5Hz'], '2H', 2.62, 2.62), ('m', [], '9H', 1.24, 1.23), ('t', ['7.6Hz'], '3H', 1.17, 1.17)] | 25 | 9 | 25 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 | 6 | 6 | [0.13054918 0.67578133 0.38014707 0.75546881] | [0.11525736 0.78164064 0.8826287 0.88437506] | 13C NMR | 100 MHz | CDCl3 | 167.2, 150.6, 148.2, 135.5, 131.8, 128.0, 127.8, 127.0, 125.7, 43.9, 34.7, 31.3, 28.8, 14.4 | null | [(167.2, None, None), (150.6, None, None), (148.2, None, None), (135.5, None, None), (131.8, None, None), (128.0, None, None), (127.8, None, None), (127.0, None, None), (125.7, None, None), (43.9, None, None), (34.7, None, None), (31.3, None, None), (28.8, None, None), (14.4, None, None)] | 20 | 14 | 14 |
10.1002_ajoc.201700681 | O=C(Oc1ccccc1)c1ccccc1 | 7 | 7 | [0.12284008 0.20078125 0.27398899 0.26875001] | [0.11626839 0.29492189 0.8826287 0.42578129] | 1H NMR | 250 MHz | CDCl3 | 8.17 (d, J = 7.3 Hz, 2H), 7.63-7.59 (m, 1H), 7.46-7.43 (m, 2H), 7.36-7.29 (m, 2H), 7.18-7.17 (m, 1H), 7.13-7.08 (m, 2H) | null | [('d', ['7.3Hz'], '2H', 8.17, 8.17), ('m', [], '1H', 7.63, 7.59), ('m', [], '2H', 7.46, 7.43), ('m', [], '2H', 7.36, 7.29), ('m', [], '1H', 7.18, 7.17), ('m', [], '2H', 7.13, 7.08)] | 10 | 6 | 10 |
10.1002_ajoc.201700681 | O=C(Oc1ccccc1)c1ccccc1 | 7 | 7 | [0.12284008 0.20078125 0.27398899 0.26875001] | [0.11626839 0.29492189 0.8826287 0.42578129] | 13C NMR | 100 MHz | CDCl3 | 165.7, 151.0, 133.3, 130.1, 129.7, 129.3, 128.4, 126.0, 121.4 | null | [(165.7, None, None), (151.0, None, None), (133.3, None, None), (130.1, None, None), (129.7, None, None), (129.3, None, None), (128.4, None, None), (126.0, None, None), (121.4, None, None)] | 13 | 9 | 9 |
10.1002_ajoc.201700681 | O=C(OCc1ccccc1)c1ccccc1 | 7 | 7 | [0.12081802 0.48945317 0.29547336 0.55039065] | [0.11525736 0.57421879 0.88363977 0.70468756] | 1H NMR | 250 MHz | CDCl3 | 8.04 (dd, J = 8.1, 1.8 Hz, 2H), 7.53-7.47 (m, 1H), 7.40-7.28 (m, 7H), 5.32 (s, 2H) | null | [('dd', ['8.1Hz', '1.8Hz'], '2H', 8.04, 8.04), ('m', [], '1H', 7.53, 7.47), ('m', [], '7H', 7.4, 7.28), ('s', [], '2H', 5.32, 5.32)] | 12 | 7 | 12 |
10.1002_ajoc.201700681 | O=C(OCc1ccccc1)c1ccccc1 | 7 | 7 | [0.12081802 0.48945317 0.29547336 0.55039065] | [0.11525736 0.57421879 0.88363977 0.70468756] | 13C NMR | 100 MHz | CDCl3 | 166.7, 136.1, 133.0, 130.1, 129.6, 128.5, 128.3, 128.2, 128.1, 66.6 | null | [(166.7, None, None), (136.1, None, None), (133.0, None, None), (130.1, None, None), (129.6, None, None), (128.5, None, None), (128.3, None, None), (128.2, None, None), (128.1, None, None), (66.6, None, None)] | 14 | 10 | 10 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)OCc2cccnc2)cc1 | 8 | 8 | [0.12359835 0.25976564 0.34021141 0.32187502] | [0.11525736 0.35058598 0.8826287 0.50859378] | 1H NMR | 250 MHz | CDCl3 | 8.65 (s, 1H), 8.52-8.51 (m, 1H), 7.90 (d, J = 8.3 Hz, 2H), 7.71 (d, J = 7.8 Hz, 1H), 7.26-7.17 (m, 3H), 5.29 (s, 2H), 2.62 (q, J = 7.5 Hz, 2H), 1.17 (t, J = 7.5 Hz, 3H) | null | [('s', [], '1H', 8.65, 8.65), ('m', [], '1H', 8.52, 8.51), ('d', ['8.3Hz'], '2H', 7.9, 7.9), ('d', ['7.8Hz'], '1H', 7.71, 7.71), ('m', [], '3H', 7.26, 7.17), ('s', [], '2H', 5.29, 5.29), ('q', ['7.5Hz'], '2H', 2.62, 2.62), ('t', ['7.5Hz'], '3H', 1.17, 1.17)] | 15 | 9 | 15 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)OCc2cccnc2)cc1 | 8 | 8 | [0.12359835 0.25976564 0.34021141 0.32187502] | [0.11525736 0.35058598 0.8826287 0.50859378] | 13C NMR | 100 MHz | CDCl3 | 166.3, 150.2, 149.6, 135.9, 131.8, 129.8, 128.0, 127.1, 123.6, 64.1, 29.0, 15.2 | null | [(166.3, None, None), (150.2, None, None), (149.6, None, None), (135.9, None, None), (131.8, None, None), (129.8, None, None), (128.0, None, None), (127.1, None, None), (123.6, None, None), (64.1, None, None), (29.0, None, None), (15.2, None, None)] | 15 | 13 | 12 |
10.1002_ajoc.201700681 | O=C(OCc1cccnc1)c1ccc(F)cc1 | 8 | 8 | [0.14381894 0.57460939 0.33844211 0.63789067] | [0.11576287 0.66484378 0.88313423 0.82421883] | 1H NMR | 250 MHz | CDCl3 | 8.64 (s, 1H), 8.54-8.52 (m, 1H), 8.03-8.97 (m, 2H), 7.71 (d, J = 7.9 Hz, 1H), 7.26 (dd, J = 7.7, 4.9 Hz, 1H), 7.07-7.00 (m, 2H), 5.30 (s, 2H) | null | [('s', [], '1H', 8.64, 8.64), ('m', [], '1H', 8.54, 8.52), ('m', [], '2H', 8.97, 8.03), ('d', ['7.9Hz'], '1H', 7.71, 7.71), ('dd', ['7.7Hz', '4.9Hz'], '1H', 7.26, 7.26), ('m', [], '2H', 7.07, 7.0), ('s', [], '2H', 5.3, 5.3)] | 10 | 7 | 10 |
10.1002_ajoc.201700681 | O=C(OCc1cccnc1)c1ccc(F)cc1 | 8 | 8 | [0.14381894 0.57460939 0.33844211 0.63789067] | [0.11576287 0.66484378 0.88313423 0.82421883] | 13C NMR | 100 MHz | CDCl3 | 165.9 (d, J = 252.0 Hz), 165.3, 149.8, 149.7, 136.1, 132.3 (d, J = 9.2 Hz), 131.5, 126.0, 123.5, 115.6 (d, J = 22.0 Hz), 64.3 | null | [(165.9, 'd', 252.0), (165.3, None, None), (149.8, None, None), (149.7, None, None), (136.1, None, None), (132.3, 'd', 9.2), (131.5, None, None), (126.0, None, None), (123.5, None, None), (115.6, 'd', 22.0), (64.3, None, None)] | 13 | 11 | 11 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)Oc2ccc(Cc3ccccc3)cc2)cc1 | 9 | 9 | [0.12435663 0.42382816 0.39329048 0.4917969 ] | [0.11525736 0.51953129 0.88313423 0.67812502] | 1H NMR | 250 MHz | CDCl3 | 8.03 (d, J = 8.2 Hz, 2H), 7.66 (d, J = 8.2 Hz, 1H), 7.25-7.19 (m, 4H), 7.16-7.13 (m, 4H), 7.04 (d, J = 8.5 Hz, 2H), 3.92 (s, 2H), 2.66 (q, J = 7.5 Hz, 2H), 1.20 (t, J = 7.5 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 8.03, 8.03), ('d', ['8.2Hz'], '1H', 7.66, 7.66), ('m', [], '4H', 7.25, 7.19), ('m', [], '4H', 7.16, 7.13), ('d', ['8.5Hz'], '2H', 7.04, 7.04), ('s', [], '2H', 3.92, 3.92), ('q', ['7.5Hz'], '2H', 2.66, 2.66), ('t', ['7.5Hz'], '3H', 1.2, 1.2)] | 20 | 10 | 20 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)Oc2ccc(Cc3ccccc3)cc2)cc1 | 9 | 9 | [0.12435663 0.42382816 0.39329048 0.4917969 ] | [0.11525736 0.51953129 0.88313423 0.67812502] | 13C NMR | 100 MHz | CDCl3 | 165.4, 150.7, 149.3, 140.8, 138.6, 130.3, 129.9, 129.0, 128.5, 128.1, 127.1, 126.2, 121.7, 41.5, 29.2, 15.3 | null | [(165.4, None, None), (150.7, None, None), (149.3, None, None), (140.8, None, None), (138.6, None, None), (130.3, None, None), (129.9, None, None), (129.0, None, None), (128.5, None, None), (128.1, None, None), (127.1, None, None), (126.2, None, None), (121.7, None, None), (41.5, None, None), (29.2, None, None), (15.3,... | 22 | 16 | 16 |
10.1002_ajoc.201700681 | O=C(OCc1ccc2c(c1)OCO2)c1ccc(F)cc1 | 9 | 9 | [0.12903263 0.74375006 0.35739891 0.80625006] | [0.11272979 0.83750006 0.8826287 0.88437506] | 1H NMR | 250 MHz | CDCl3 | 8.01-7.95 (m, 2H), 7.04-6.98 (m, 2H), 6.85-6.41 (m, 2H), 6.73 (d, J = 7.5 Hz, 1H), 5.89 (s, 2H), 5.16 (s, 2H) | null | [('m', [], '2H', 8.01, 7.95), ('m', [], '2H', 7.04, 6.98), ('m', [], '2H', 6.85, 6.41), ('d', ['7.5Hz'], '1H', 6.73, 6.73), ('s', [], '2H', 5.89, 5.89), ('s', [], '2H', 5.16, 5.16)] | 11 | 7 | 11 |
10.1002_ajoc.201700681 | O=C(OCc1ccc2c(c1)OCO2)c1ccc(F)cc1 | 9 | 9 | [0.12903263 0.74375006 0.35739891 0.80625006] | [0.11272979 0.83750006 0.8826287 0.88437506] | 13C NMR | 100 MHz | CDCl3 | 165.8 (d, J = 252.4 Hz), 165.4, 147.8, 147.7, 132.2 (d, J = 9.3 Hz), 129.6, 126.3, 122.3, 115.5 (d, J = 22.1 Hz), 109.0, 108.3, 101.2, 66.9 | null | [(165.8, 'd', 252.4), (165.4, None, None), (147.8, None, None), (147.7, None, None), (132.2, 'd', 9.3), (129.6, None, None), (126.3, None, None), (122.3, None, None), (115.5, 'd', 22.1), (109.0, None, None), (108.3, None, None), (101.2, None, None), (66.9, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.201700681 | CCCCCCC(C)OC(=O)c1ccc(CC)cc1 | 10 | 10 | [0.12713695 0.26015627 0.40011492 0.32109376] | [0.11525736 0.35390627 0.8826287 0.51171879] | 1H NMR | 250 MHz | CDCl3 | 7.89 (d, J = 8.2 Hz, 2H), 7.19 (d, J = 8.2 Hz, 2H), 5.06 (sextet, J = 7.0 Hz, 1H), 2.63 (q, J = 7.6 Hz, 2H), 1.58-1.54 (m, 2H), 1.26-1.18 (m, 14H), 0.80 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.89, 7.89), ('d', ['8.2Hz'], '2H', 7.19, 7.19), ('hex', ['7.0Hz'], '1H', 5.06, 5.06), ('q', ['7.6Hz'], '2H', 2.63, 2.63), ('m', [], '2H', 1.58, 1.54), ('m', [], '14H', 1.26, 1.18), ('t', ['7.1Hz'], '3H', 0.8, 0.8)] | 26 | 12 | 26 |
10.1002_ajoc.201700681 | CCCCCCC(C)OC(=O)c1ccc(CC)cc1 | 10 | 10 | [0.12713695 0.26015627 0.40011492 0.32109376] | [0.11525736 0.35390627 0.8826287 0.51171879] | 13C NMR | 100 MHz | CDCl3 | 166.4, 135.3, 130.3, 129.6, 128.1, 71.6, 36.2, 31.7, 29.2, 28.3, 25.4, 22.7, 20.1, 15.6, 14.1 | null | [(166.4, None, None), (135.3, None, None), (130.3, None, None), (129.6, None, None), (128.1, None, None), (71.6, None, None), (36.2, None, None), (31.7, None, None), (29.2, None, None), (28.3, None, None), (25.4, None, None), (22.7, None, None), (20.1, None, None), (15.6, None, None), (14.1, None, None)] | 17 | 15 | 15 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)Oc2ccccc2C)cc1 | 10 | 10 | [0.12562041 0.5773438 0.31822152 0.64609377] | [0.11525736 0.67343756 0.88313423 0.84062503] | 1H NMR | 250 MHz | CDCl3 | 8.16 (d, J = 7.3 Hz, 2H), 7.35 (d, J = 8.3 Hz, 2H), 7.30-7.25 (m, 2H), 7.21-7.12 (m, 2H), 2.76 (q, J = 7.6 Hz, 2H), 2.17 (s, 3H), 1.29 (t, J = 7.6 Hz, 3H) | null | [('d', ['7.3Hz'], '2H', 8.16, 8.16), ('d', ['8.3Hz'], '2H', 7.35, 7.35), ('m', [], '2H', 7.3, 7.25), ('m', [], '2H', 7.21, 7.12), ('q', ['7.6Hz'], '2H', 2.76, 2.76), ('s', [], '3H', 2.17, 2.17), ('t', ['7.6Hz'], '3H', 1.29, 1.29)] | 16 | 9 | 16 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)Oc2ccccc2C)cc1 | 10 | 10 | [0.12562041 0.5773438 0.31822152 0.64609377] | [0.11525736 0.67343756 0.88313423 0.84062503] | 13C NMR | 100 MHz | not_known | 165.0, 150.6, 149.6, 131.1, 130.4, 130.3, 128.2, 127.7, 126.9, 126.0, 122.1, 29.2, 16.6, 15.2 | null | [(165.0, None, None), (150.6, None, None), (149.6, None, None), (131.1, None, None), (130.4, None, None), (130.3, None, None), (128.2, None, None), (127.7, None, None), (126.9, None, None), (126.0, None, None), (122.1, None, None), (29.2, None, None), (16.6, None, None), (15.2, None, None)] | 16 | 14 | 14 |
10.1002_ajoc.201700681 | O=C(OCCC1CCCCC1)c1ccc(F)cc1 | 11 | 11 | [0.12713695 0.09863282 0.33920039 0.16816407] | [0.11576287 0.20078125 0.88313423 0.35937504] | 1H NMR | 250 MHz | CDCl3 | 8.00-7.98 (m, 2H), 7.06-6.99 (m, 2H), 4.27 (t, J = 6.8 Hz, 2H), 1.66-1.57 (m, 6H), 1.41-1.33 (m, 1H), 1.02-1.13 (m, 4H), 0.96-0.88 (m, 2H) | null | [('m', [], '2H', 8.0, 7.98), ('m', [], '2H', 7.06, 6.99), ('t', ['6.8Hz'], '2H', 4.27, 4.27), ('m', [], '6H', 1.66, 1.57), ('m', [], '1H', 1.41, 1.33), ('m', [], '4H', 1.13, 1.02), ('m', [], '2H', 0.96, 0.88)] | 19 | 8 | 19 |
10.1002_ajoc.201700681 | O=C(OCCC1CCCCC1)c1ccc(F)cc1 | 11 | 11 | [0.12713695 0.09863282 0.33920039 0.16816407] | [0.11576287 0.20078125 0.88313423 0.35937504] | 13C NMR | 100 MHz | CDCl3 | 166.0, 165.7 (d, J = 252.2 Hz), 132.0 (d, J = 9.1 Hz), 129.1, 115.4 (d, J = 21.9 Hz), 63.4, 36.0, 34.7, 33.2, 26.5, 26.2 | null | [(166.0, None, None), (165.7, 'd', 252.2), (132.0, 'd', 9.1), (129.1, None, None), (115.4, 'd', 21.9), (63.4, None, None), (36.0, None, None), (34.7, None, None), (33.2, None, None), (26.5, None, None), (26.2, None, None)] | 15 | 11 | 11 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)Oc2ccc(F)cc2)cc1 | 11 | 11 | [0.12334559 0.42343752 0.33743109 0.49687503] | [0.11525736 0.52500002 0.88363977 0.68281255] | 1H NMR | 250 MHz | CDCl3 | 8.03 (d, J = 8.3 Hz, 2H), 7.25 (d, J = 8.1 Hz, 2H), 7.10-7.00 (m, 4H), 2.67 (q, J = 7.6 Hz, 2H), 1.20 (t, J = 7.6 Hz, 3H) | null | [('d', ['8.3Hz'], '2H', 8.03, 8.03), ('d', ['8.1Hz'], '2H', 7.25, 7.25), ('m', [], '4H', 7.1, 7.0), ('q', ['7.6Hz'], '2H', 2.67, 2.67), ('t', ['7.6Hz'], '3H', 1.2, 1.2)] | 13 | 6 | 13 |
10.1002_ajoc.201700681 | CCc1ccc(C(=O)Oc2ccc(F)cc2)cc1 | 11 | 11 | [0.12334559 0.42343752 0.33743109 0.49687503] | [0.11525736 0.52500002 0.88363977 0.68281255] | 13C NMR | 100 MHz | CDCl3 | 165.3, 160.3 (d, J = 242.6 Hz), 150.8, 146.8, 130.3, 128.2, 126.7, 123.1 (d, J = 8.5 Hz), 116.1 (d, J = 23.5 Hz), 29.1, 15.2 | null | [(165.3, None, None), (160.3, 'd', 242.6), (150.8, None, None), (146.8, None, None), (130.3, None, None), (128.2, None, None), (126.7, None, None), (123.1, 'd', 8.5), (116.1, 'd', 23.5), (29.1, None, None), (15.2, None, None)] | 15 | 11 | 11 |
10.1039_c1cc13048j | Cc1ccc(S(=O)(=O)N[C@@H](CCO)CO)cc1 | 0 | 1 | [0.42730177 0.68476567 0.57323665 0.7292969 ] | [0.11774292 0.06914063 0.88279547 0.26621096] | 1H NMR | 250 MHz | CDCl3 | 1.59-1.77 (m, 2H), 1.91 (br, 1H), 2.43 (s, 3H), 3.37-3.87 (m, 5H), 7.36 (d, J=8.5 Hz, 2H), 7.66 (d, J=8.5 Hz, 2H) | null | [('m', [], '2H', 1.77, 1.59), ('br', [], '1H', 1.91, 1.91), ('s', [], '3H', 2.43, 2.43), ('m', [], '5H', 3.87, 3.37), ('d', ['8.5Hz'], '2H', 7.36, 7.36), ('d', ['8.5Hz'], '2H', 7.66, 7.66)] | 17 | 10 | 15 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(OC)cc1 | 1 | 1 | [0.15105939 0.63671875 0.28113062 0.68359382] | [0.14760739 0.72382817 0.64676613 0.73867189] | 1H NMR | 400 MHz | CDCl3 | 7.92 (s, 1H), 7.56-7.43 (m, 2H), 6.96-6.82 (m, 2H), 5.79 (dd, J = 48.0, 3.3 Hz, 1H), 5.21 (dd, J = 15.4, 3.3 Hz, 1H), 3.79 (s, 3H) | null | [('s', [], '1H', 7.92, 7.92), ('m', [], '2H', 7.56, 7.43), ('m', [], '2H', 6.96, 6.82), ('dd', ['48.0Hz', '3.3Hz'], '1H', 5.79, 5.79), ('dd', ['15.4Hz', '3.3Hz'], '1H', 5.21, 5.21), ('s', [], '3H', 3.79, 3.79)] | 10 | 5 | 10 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(OC)cc1 | 1 | 1 | [0.15105939 0.63671875 0.28113062 0.68359382] | [0.14760739 0.72382817 0.64676613 0.73867189] | 19F NMR | 377 MHz | CDCl3 | -120.70--120.88 (m) | null | [([-120.7, -120.88], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(OC)cc1 | 1 | 1 | [0.15105939 0.63671875 0.28113062 0.68359382] | [0.14760739 0.72382817 0.64676613 0.73867189] | 13C NMR | 101 MHz | CDCl3 | 157.16 (d, J = 29.3 Hz), 157.02, 156.34 (d, J = 271.5 Hz), 129.61, 121.98, 114.28, 99.61 (d, J = 14.9 Hz), 55.48 | null | [(157.16, 'd', 29.3), (157.02, None, None), (156.34, 'd', 271.5), (129.61, None, None), (121.98, None, None), (114.28, None, None), (99.61, 'd', 14.9), (55.48, None, None)] | 10 | 8 | 8 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccccc1 | 2 | 2 | [0.15133554 0.14746095 0.24522985 0.18925782] | [0.14802163 0.2046875 0.84946742 0.41445314] | 1H NMR | 400 MHz | CDCl3 | 8.01 (s, 1H), 7.63-7.55 (m, 2H), 7.41-7.30 (m, 2H), 7.19-7.12 (m, 1H), 5.82 (dd, J = 47.8, 3.4 Hz, 1H), 5.24 (dd, J = 15.3, 3.4 Hz, 1H) | null | [('s', [], '1H', 8.01, 8.01), ('m', [], '2H', 7.63, 7.55), ('m', [], '2H', 7.41, 7.3), ('m', [], '1H', 7.19, 7.12), ('dd', ['47.8Hz', '3.4Hz'], '1H', 5.82, 5.82), ('dd', ['15.3Hz', '3.4Hz'], '1H', 5.24, 5.24)] | 8 | 5 | 8 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccccc1 | 2 | 2 | [0.15133554 0.14746095 0.24522985 0.18925782] | [0.14802163 0.2046875 0.84946742 0.41445314] | 19F NMR | 377 MHz | CDCl3 | -120.48--120.66 (m) | null | [([-120.48, -120.66], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccccc1 | 2 | 2 | [0.15133554 0.14746095 0.24522985 0.18925782] | [0.14802163 0.2046875 0.84946742 0.41445314] | 13C NMR | 101 MHz | CDCl3 | 157.26 (d, J = 29.4 Hz), 156.13 (d, J = 271.4 Hz), 136.49, 129.08, 125.16, 120.21, 99.86 (d, J = 14.9 Hz) | null | [(157.26, 'd', 29.4), (156.13, 'd', 271.4), (136.49, None, None), (129.08, None, None), (125.16, None, None), (120.21, None, None), (99.86, 'd', 14.9)] | 9 | 7 | 7 |
10.1021_jacs.4c01506 | CC(C)(C)c1ccc(NC(=O)C(=C)F)cc1 | 2 | 2 | [0.1516117 0.45234376 0.27560743 0.49765627] | [0.14802163 0.52031253 0.85057205 0.72031256] | 1H NMR | 400 MHz | CDCl3 | 7.95 (s, 1H), 7.59-7.45 (m, 2H), 7.42-7.31 (m, 2H), 5.81 (dd, J = 47.9, 3.3 Hz, 1H), 5.23 (dd, J = 15.4, 3.3 Hz, 1H), 1.32 (s, 9H) | null | [('s', [], '1H', 7.95, 7.95), ('m', [], '2H', 7.59, 7.45), ('m', [], '2H', 7.42, 7.31), ('dd', ['47.9Hz', '3.3Hz'], '1H', 5.81, 5.81), ('dd', ['15.4Hz', '3.3Hz'], '1H', 5.23, 5.23), ('s', [], '9H', 1.32, 1.32)] | 16 | 5 | 16 |
10.1021_jacs.4c01506 | CC(C)(C)c1ccc(NC(=O)C(=C)F)cc1 | 2 | 2 | [0.1516117 0.45234376 0.27560743 0.49765627] | [0.14802163 0.52031253 0.85057205 0.72031256] | 19F NMR | 377 MHz | CDCl3 | -120.59--120.78 (m) | null | [([-120.59, -120.78], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1ccc(NC(=O)C(=C)F)cc1 | 2 | 2 | [0.1516117 0.45234376 0.27560743 0.49765627] | [0.14802163 0.52031253 0.85057205 0.72031256] | 13C NMR | 101 MHz | CDCl3 | 157.21 (d, J = 29.2 Hz), 156.31 (d, J = 271.5 Hz), 148.29, 133.93, 126.00, 120.02, 99.74 (d, J = 15.1 Hz), 34.48, 31.34 | null | [(157.21, 'd', 29.2), (156.31, 'd', 271.5), (148.29, None, None), (133.93, None, None), (126.0, None, None), (120.02, None, None), (99.74, 'd', 15.1), (34.48, None, None), (31.34, None, None)] | 13 | 9 | 9 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(C(F)(F)F)cc1 | 2 | 2 | [0.15133554 0.75625001 0.27615977 0.80468757] | [0.14705507 0.84375007 0.64731847 0.85937507] | 1H NMR | 400 MHz | CDCl3 | 8.11 (s, 1H), 7.73 (d, J = 8.5 Hz, 2H), 7.61 (d, J = 8.6 Hz, 2H), 5.85 (dd, J = 47.7, 3.5 Hz, 1H), 5.29 (dd, J = 15.2, 3.5 Hz, 1H) | null | [('s', [], '1H', 8.11, 8.11), ('d', ['8.5Hz'], '2H', 7.73, 7.73), ('d', ['8.6Hz'], '2H', 7.61, 7.61), ('dd', ['47.7Hz', '3.5Hz'], '1H', 5.85, 5.85), ('dd', ['15.2Hz', '3.5Hz'], '1H', 5.29, 5.29)] | 7 | 4 | 7 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(C(F)(F)F)cc1 | 2 | 2 | [0.15133554 0.75625001 0.27615977 0.80468757] | [0.14705507 0.84375007 0.64731847 0.85937507] | 19F NMR | 377 MHz | CDCl3 | -62.29 (s),-120.86--121.04 (m) | null | [(-62.29, None, None), ([-120.86, -121.04], 'm', None)] | 4 | 2 | 2 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(C(F)(F)F)cc1 | 2 | 2 | [0.15133554 0.75625001 0.27615977 0.80468757] | [0.14705507 0.84375007 0.64731847 0.85937507] | 13C NMR | 101 MHz | CDCl3 | 157.48 (d, J = 29.9 Hz), 155.68 (d, J = 271.3 Hz), 139.57, 127.00 (q, J = 32.9 Hz), 126.39 (q, J = 3.8 Hz), 123.82 (q, J = 271 Hz), 119.90, 100.67 (d, J = 14.8 Hz) | null | [(157.48, 'd', 29.9), (155.68, 'd', 271.3), (139.57, None, None), (127.0, 'q', 32.9), (126.39, 'q', 3.8), (123.82, 'q', 271.0), (119.9, None, None), (100.67, 'd', 14.8)] | 10 | 8 | 8 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(F)cc1 | 3 | 3 | [0.15050707 0.31191408 0.26815112 0.35996096] | [0.14802163 0.3994141 0.64676613 0.41484378] | 1H NMR | 400 MHz | CDCl3 | 7.99 (s, 1H), 7.69-7.43 (m, 2H), 7.17-6.95 (m, 2H), 5.81 (dd, J = 47.8, 3.4 Hz, 1H), 5.24 (dd, J = 15.3, 3.4 Hz, 1H) | null | [('s', [], '1H', 7.99, 7.99), ('m', [], '2H', 7.69, 7.43), ('m', [], '2H', 7.17, 6.95), ('dd', ['47.8Hz', '3.4Hz'], '1H', 5.81, 5.81), ('dd', ['15.3Hz', '3.4Hz'], '1H', 5.24, 5.24)] | 7 | 4 | 7 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(F)cc1 | 3 | 3 | [0.15050707 0.31191408 0.26815112 0.35996096] | [0.14802163 0.3994141 0.64676613 0.41484378] | 19F NMR | 377 MHz | CDCl3 | -116.54--116.61 (m),-120.83--121.02 (m) | null | [([-116.54, -116.61], 'm', None), ([-120.83, -121.02], 'm', None)] | 2 | 2 | 2 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(F)cc1 | 3 | 3 | [0.15050707 0.31191408 0.26815112 0.35996096] | [0.14802163 0.3994141 0.64676613 0.41484378] | 13C NMR | 101 MHz | CDCl3 | 159.88 (d, J = 244.8 Hz), 157.34 (d, J = 29.7 Hz), 156.05 (d, J = 271.1 Hz), 132.55 (d, J = 2.8 Hz), 122.12 (d, J = 8.0 Hz), 115.88 (d, J = 22.6 Hz), 100.08 (d, J = 15.0 Hz) | null | [(159.88, 'd', 244.8), (157.34, 'd', 29.7), (156.05, 'd', 271.1), (132.55, 'd', 2.8), (122.12, 'd', 8.0), (115.88, 'd', 22.6), (100.08, 'd', 15.0)] | 9 | 7 | 7 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(Cl)cc1 | 3 | 3 | [0.15133554 0.64531253 0.27560743 0.69218753] | [0.14871203 0.73320315 0.64676613 0.74804695] | 1H NMR | 400 MHz | CDCl3 | 7.97 (s, 1H), 7.61-7.47 (m, 2H), 7.37-7.28 (m, 2H), 5.82 (dd, J = 47.8, 3.4 Hz, 1H), 5.26 (dd, J = 15.3, 3.4 Hz, 1H) | null | [('s', [], '1H', 7.97, 7.97), ('m', [], '2H', 7.61, 7.47), ('m', [], '2H', 7.37, 7.28), ('dd', ['47.8Hz', '3.4Hz'], '1H', 5.82, 5.82), ('dd', ['15.3Hz', '3.4Hz'], '1H', 5.26, 5.26)] | 7 | 4 | 7 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(Cl)cc1 | 3 | 3 | [0.15133554 0.64531253 0.27560743 0.69218753] | [0.14871203 0.73320315 0.64676613 0.74804695] | 19F NMR | 377 MHz | CDCl3 | -120.88--121.06 (m) | null | [([-120.88, -121.06], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(Cl)cc1 | 3 | 3 | [0.15133554 0.64531253 0.27560743 0.69218753] | [0.14871203 0.73320315 0.64676613 0.74804695] | 13C NMR | 101 MHz | CDCl3 | 157.30 (d, J = 29.8 Hz), 155.92 (d, J = 271.1 Hz), 135.13, 130.33, 129.22, 121.47, 100.29 (d, J = 14.8 Hz) | null | [(157.3, 'd', 29.8), (155.92, 'd', 271.1), (135.13, None, None), (130.33, None, None), (129.22, None, None), (121.47, None, None), (100.29, 'd', 14.8)] | 9 | 7 | 7 |
10.1021_jacs.4c01506 | CN(C)c1ccc(NC(=O)C(=C)F)cc1 | 4 | 4 | [0.1502309 0.15820312 0.28969158 0.21660157] | [0.14857395 0.25996094 0.66996359 0.27558594] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J = 20.6 Hz, 1H), 7.55-7.32 (m, 2H), 6.70 (dd, J = 9.1, 3.4 Hz, 2H), 5.77 (dt, J = 48.0, 2.9 Hz, 1H), 5.18 (dt, J = 15.4, 2.8 Hz, 1H), 2.93 (d, J = 2.5 Hz, 6H) | null | [('d', ['20.6Hz'], '1H', 7.88, 7.88), ('m', [], '2H', 7.55, 7.32), ('dd', ['9.1Hz', '3.4Hz'], '2H', 6.7, 6.7), ('dt', ['48.0Hz', '2.9Hz'], '1H', 5.77, 5.77), ('dt', ['15.4Hz', '2.8Hz'], '1H', 5.18, 5.18), ('d', ['2.5Hz'], '6H', 2.93, 2.93)] | 13 | 5 | 13 |
10.1021_jacs.4c01506 | CN(C)c1ccc(NC(=O)C(=C)F)cc1 | 4 | 4 | [0.1502309 0.15820312 0.28969158 0.21660157] | [0.14857395 0.25996094 0.66996359 0.27558594] | 19F NMR | 377 MHz | CDCl3 | -120.27--120.61 (m), 13 | null | [([-120.27, -120.61], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CCc1cccc(NC(=O)C(=C)F)c1 | 4 | 4 | [0.15050707 0.51015626 0.2703604 0.55078129] | [0.14691699 0.59453128 0.64731847 0.60859379] | 1H NMR | 400 MHz | CDCl3 | 7.96 (s, 1H), 7.51-7.36 (m, 2H), 7.26 (t, J = 7.8 Hz, 1H), 7.01 (dd, J = 7.6, 0.4 Hz, 1H), 5.82 (dd, J = 47.9, 3.3 Hz, 1H), 5.23 (dd, J = 15.3, 3.3 Hz, 1H), 2.65 (q, J = 7.6 Hz, 2H), 1.24 (t, J = 7.6 Hz, 3H) | null | [('s', [], '1H', 7.96, 7.96), ('m', [], '2H', 7.51, 7.36), ('t', ['7.8Hz'], '1H', 7.26, 7.26), ('dd', ['7.6Hz', '0.4Hz'], '1H', 7.01, 7.01), ('dd', ['47.9Hz', '3.3Hz'], '1H', 5.82, 5.82), ('dd', ['15.3Hz', '3.3Hz'], '1H', 5.23, 5.23), ('q', ['7.6Hz'], '2H', 2.65, 2.65), ('t', ['7.6Hz'], '3H', 1.24, 1.24)] | 12 | 8 | 12 |
10.1021_jacs.4c01506 | CCc1cccc(NC(=O)C(=C)F)c1 | 4 | 4 | [0.15050707 0.51015626 0.2703604 0.55078129] | [0.14691699 0.59453128 0.64731847 0.60859379] | 19F NMR | 377 MHz | CDCl3 | -120.70--120.87 (m) | null | [([-120.7, -120.87], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CCc1cccc(NC(=O)C(=C)F)c1 | 4 | 4 | [0.15050707 0.51015626 0.2703604 0.55078129] | [0.14691699 0.59453128 0.64731847 0.60859379] | 13C NMR | 101 MHz | CDCl3 | 157.26 (d, J = 29.2 Hz), 156.28 (d, J = 271.7 Hz), 145.52, 136.55, 129.06, 124.86, 119.73, 117.59, 99.81 (d, J = 14.9 Hz), 28.85, 15.46 | null | [(157.26, 'd', 29.2), (156.28, 'd', 271.7), (145.52, None, None), (136.55, None, None), (129.06, None, None), (124.86, None, None), (119.73, None, None), (117.59, None, None), (99.81, 'd', 14.9), (28.85, None, None), (15.46, None, None)] | 11 | 11 | 11 |
10.1021_jacs.4c01506 | CC(C)(C)c1cccc(NC(=O)C(=C)F)c1 | 4 | 5 | [0.15078323 0.84296879 0.27560743 0.88515626] | [0.14691699 0.12138673 0.65008007 0.1366211 ] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 42.3 Hz, 1H), 7.59 (t, J = 1.9 Hz, 1H), 7.52-7.43 (m, 1H), 7.30 (t, J = 7.9 Hz, 1H), 7.24-7.17 (m, 1H), 5.82 (dd, J = 47.9, 3.3 Hz, 1H), 5.24 (dd, J = 15.3, 3.3 Hz, 1H), 1.33 (s, 9H) | null | [('d', ['42.3Hz'], '1H', 7.92, 7.92), ('t', ['1.9Hz'], '1H', 7.59, 7.59), ('m', [], '1H', 7.52, 7.43), ('t', ['7.9Hz'], '1H', 7.3, 7.3), ('m', [], '1H', 7.24, 7.17), ('dd', ['47.9Hz', '3.3Hz'], '1H', 5.82, 5.82), ('dd', ['15.3Hz', '3.3Hz'], '1H', 5.24, 5.24), ('s', [], '9H', 1.33, 1.33)] | 16 | 7 | 16 |
10.1021_jacs.4c01506 | CC(C)(C)c1cccc(NC(=O)C(=C)F)c1 | 4 | 5 | [0.15078323 0.84296879 0.27560743 0.88515626] | [0.14691699 0.12138673 0.65008007 0.1366211 ] | 19F NMR | 377 MHz | CDCl3 | -120.56--120.74 (m) | null | [([-120.56, -120.74], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cccc(NC(=O)C(=C)F)c1 | 4 | 5 | [0.15078323 0.84296879 0.27560743 0.88515626] | [0.14691699 0.12138673 0.65008007 0.1366211 ] | 13C NMR | 101 MHz | CDCl3 | 157.27 (d, J = 29.2 Hz), 156.31 (d, J = 271.7 Hz), 152.48, 136.32, 128.83, 122.36, 117.51, 117.44, 99.79 (d, J = 15.1 Hz), 34.82, 31.26 | null | [(157.27, 'd', 29.2), (156.31, 'd', 271.7), (152.48, None, None), (136.32, None, None), (128.83, None, None), (122.36, None, None), (117.51, None, None), (117.44, None, None), (99.79, 'd', 15.1), (34.82, None, None), (31.26, None, None)] | 13 | 11 | 11 |
10.1021_jacs.4c01506 | CC(C)c1cccc(NC(=O)C(=C)F)c1 | 5 | 5 | [0.15078323 0.37070315 0.27615977 0.41210941] | [0.14857395 0.45546876 0.6484231 0.46953128] | 1H NMR | 400 MHz | CDCl3 | 7.96 (s, 1H), 7.50-7.39 (m, 2H), 7.28 (t, J = 7.8 Hz, 1H), 7.05 (d, J = 7.7 Hz, 1H), 5.82 (dd, J = 47.9, 3.3 Hz, 1H), 5.24 (dd, J = 15.3, 3.3 Hz, 1H), 3.01-2.73 (m, 1H), 1.25 (d, J = 6.9 Hz, 6H) | null | [('s', [], '1H', 7.96, 7.96), ('m', [], '2H', 7.5, 7.39), ('t', ['7.8Hz'], '1H', 7.28, 7.28), ('d', ['7.7Hz'], '1H', 7.05, 7.05), ('dd', ['47.9Hz', '3.3Hz'], '1H', 5.82, 5.82), ('dd', ['15.3Hz', '3.3Hz'], '1H', 5.24, 5.24), ('m', [], '1H', 3.01, 2.73), ('d', ['6.9Hz'], '6H', 1.25, 1.25)] | 14 | 8 | 14 |
10.1021_jacs.4c01506 | CC(C)c1cccc(NC(=O)C(=C)F)c1 | 5 | 5 | [0.15078323 0.37070315 0.27615977 0.41210941] | [0.14857395 0.45546876 0.6484231 0.46953128] | 19F NMR | 377 MHz | CDCl3 | -120.65--120.83 (m) | null | [([-120.65, -120.83], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)c1cccc(NC(=O)C(=C)F)c1 | 5 | 5 | [0.15078323 0.37070315 0.27615977 0.41210941] | [0.14857395 0.45546876 0.6484231 0.46953128] | 13C NMR | 101 MHz | CDCl3 | 157.25 (d, J = 29.2 Hz), 156.29 (d, J = 271.7 Hz), 150.19, 136.54, 129.07, 123.45, 118.37, 117.76, 99.80 (d, J = 15.1 Hz), 34.14, 23.89 | null | [(157.25, 'd', 29.2), (156.29, 'd', 271.7), (150.19, None, None), (136.54, None, None), (129.07, None, None), (123.45, None, None), (118.37, None, None), (117.76, None, None), (99.8, 'd', 15.1), (34.14, None, None), (23.89, None, None)] | 12 | 11 | 11 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1cccc(OC)c1 | 5 | 5 | [0.15078323 0.70390628 0.28278759 0.74609382] | [0.14802163 0.78750001 0.6484231 0.80312501] | 1H NMR | 400 MHz | CDCl3 | 8.00 (s, 1H), 7.39 (t, J = 2.2 Hz, 1H), 7.31-7.20 (m, 1H), 7.12-6.98 (m, 1H), 6.77-6.69 (m, 1H), 5.84 (dd, J = 47.8, 3.4 Hz, 1H), 5.27 (dd, J = 15.3, 3.4 Hz, 1H), 3.83 (s, 3H) | null | [('s', [], '1H', 8.0, 8.0), ('t', ['2.2Hz'], '1H', 7.39, 7.39), ('m', [], '1H', 7.31, 7.2), ('m', [], '1H', 7.12, 6.98), ('m', [], '1H', 6.77, 6.69), ('dd', ['47.8Hz', '3.4Hz'], '1H', 5.84, 5.84), ('dd', ['15.3Hz', '3.4Hz'], '1H', 5.27, 5.27), ('s', [], '3H', 3.83, 3.83)] | 10 | 7 | 10 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1cccc(OC)c1 | 5 | 5 | [0.15078323 0.70390628 0.28278759 0.74609382] | [0.14802163 0.78750001 0.6484231 0.80312501] | 19F NMR | 377 MHz | CDCl3 | -120.70--120.88 (m) | null | [([-120.7, -120.88], 'm', None)] | 1 | 1 | 1 |
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