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_jacs.4c05407 | O=S(=O)(C(F)(F)F)O.NC1CCCCCC1 | 29 | 29 | [0.10245527 0.1578125 0.20794829 0.21777346] | [0.22313707 0.14941407 0.90359469 0.2201172 ] | 13C NMR | 100 MHz | CD3CN | 54.3, 32.7, 27.8, 23.8 | null | [(54.3, None, None), (32.7, None, None), (27.8, None, None), (23.8, None, None)] | 8 | 5 | 4 |
10.1021_jacs.4c05407 | O=S(=O)(C(F)(F)F)O.NC1CCCCCC1 | 29 | 29 | [0.10245527 0.1578125 0.20794829 0.21777346] | [0.22313707 0.14941407 0.90359469 0.2201172 ] | 19F NMR | 376 MHz | CD3CN | -79.41 | null | [(-79.41, None, None)] | 3 | 1 | 1 |
10.1021_jacs.4c05407 | O=C(c1ccccc1)NC(CC)(C)CC | 31 | 31 | [0.11571093 0.47109376 0.20794829 0.51328127] | [0.09113272 0.46328126 0.90414703 0.86875006] | 1H NMR | 400 MHz | CDCl3 | 7.77-7.65 (m, 2H), 7.52-7.37 (m, 3H), 5.71 (s, 1H), 2.02-1.87 (m, 2H), 1.79-1.72 (m, 2H), 1.34 (s, 3H), 0.89 (t, J = 7.5 Hz, 6H) | null | [('m', [], '2H', 7.77, 7.65), ('m', [], '3H', 7.52, 7.37), ('s', [], '1H', 5.71, 5.71), ('m', [], '2H', 2.02, 1.87), ('m', [], '2H', 1.79, 1.72), ('s', [], '3H', 1.34, 1.34), ('t', ['7.5Hz'], '6H', 0.89, 0.89)] | 19 | 7 | 19 |
10.1021_jacs.4c05407 | O=C(c1ccccc1)NC(CC)(C)CC | 31 | 31 | [0.11571093 0.47109376 0.20794829 0.51328127] | [0.09113272 0.46328126 0.90414703 0.86875006] | 13C NMR | 100 MHz | CDCl3 | 166.9, 136.1, 131.1, 128.5, 126.7, 57.2, 30.5, 23.5, 8.1 | null | [(166.9, None, None), (136.1, None, None), (131.1, None, None), (128.5, None, None), (126.7, None, None), (57.2, None, None), (30.5, None, None), (23.5, None, None), (8.1, None, None)] | 13 | 9 | 9 |
10.1021_jacs.4c05407 | CC1NC(=O)c2ccccc21 | 44 | 43 | [0.10273143 0.24921876 0.19800654 0.31289064] | [0.09168504 0.77890631 0.90469937 0.90546879] | 1H NMR | 400 MHz | CDCl3 | 8.02 (brs, 1H), 7.83 (d, J = 7.5 Hz, 1H), 7.61-7.50 (m, 1H), 7.50-7.36 (m, 2H), 4.70 (q, J = 6.7 Hz, 1H), 1.50 (d, J = 6.7 Hz, 3H) | null | [('brs', [], '1H', 8.02, 8.02), ('d', ['7.5Hz'], '1H', 7.83, 7.83), ('m', [], '1H', 7.61, 7.5), ('m', [], '2H', 7.5, 7.36), ('q', ['6.7Hz'], '1H', 4.7, 4.7), ('d', ['6.7Hz'], '3H', 1.5, 1.5)] | 9 | 7 | 9 |
10.1021_jacs.4c05407 | CC1NC(=O)c2ccccc21 | 44 | 43 | [0.10273143 0.24921876 0.19800654 0.31289064] | [0.09168504 0.77890631 0.90469937 0.90546879] | 13C NMR | 100 MHz | CDCl3 | 171.2, 149.0, 131.9, 131.7, 128.0, 123.7, 122.2, 52.7, 20.3 | null | [(171.2, None, None), (149.0, None, None), (131.9, None, None), (131.7, None, None), (128.0, None, None), (123.7, None, None), (122.2, None, None), (52.7, None, None), (20.3, None, None)] | 9 | 9 | 9 |
10.1021_jacs.4c05407 | C([C@@](C)(N)c1ccccc1)(OC)=O | 51 | 51 | [0.59760972 0.57890628 0.72243394 0.62890625] | [0.09113272 0.64921878 0.90469937 0.83125004] | 1H NMR | 400 MHz | CDCl3 | 7.57-7.42 (m, 2H), 7.39-7.28 (m, 3H), 5.42 (s, 2H), 3.74 (s, 3H), 1.77 (s, 3H) | null | [('m', [], '2H', 7.57, 7.42), ('m', [], '3H', 7.39, 7.28), ('s', [], '2H', 5.42, 5.42), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 1.77, 1.77)] | 13 | 6 | 13 |
10.1039_d4qo00622d | C=C=C(Cc1cccc(OC)c1)C(=O)O | 5 | 5 | [0.59760972 0.28046876 0.7610963 0.35234378] | [0.14691699 0.39453129 0.84946742 0.89140628] | 1H NMR | 300 MHz | CDCl3 | 11.63 (bs, 1 H, COOH), 7.18 (t, J = 7.8 Hz, 1 H, ArH), 6.92-6.68 (m, 3 H, ArH), 5.17 (t, J = 2.1 Hz, 2 H, =CH2), 3.77 (s, 3 H, OCH3), 3.51 (s, 2 H, CH2) | null | [('brs', [], '1H', 11.63, 11.63), ('t', ['7.8Hz'], '1H', 7.18, 7.18), ('m', [], '3H', 6.92, 6.68), ('t', ['2.1Hz'], '2H', 5.17, 5.17), ('s', [], '3H', 3.77, 3.77), ('s', [], '2H', 3.51, 3.51)] | 12 | 8 | 12 |
10.1039_d4qo00622d | C=C=C(Cc1cccc(OC)c1)C(=O)O | 5 | 5 | [0.59760972 0.28046876 0.7610963 0.35234378] | [0.14691699 0.39453129 0.84946742 0.89140628] | 13C NMR | 75 MHz | CDCl3 | 215.5, 172.7, 159.4, 140.2, 129.2, 121.1, 114.5, 111.7, 99.6, 79.5, 55.0, 34.3 | null | [(215.5, None, None), (172.7, None, None), (159.4, None, None), (140.2, None, None), (129.2, None, None), (121.1, None, None), (114.5, None, None), (111.7, None, None), (99.6, None, None), (79.5, None, None), (55.0, None, None), (34.3, None, None)] | 12 | 12 | 12 |
10.1039_d4qo00622d | C=C=C(Cc1ccc(C(F)(F)F)cc1)C(=O)O | 6 | 6 | [0.6064468 0.2808594 0.7876076 0.33320313] | [0.1474693 0.37656252 0.84946742 0.90859376] | 1H NMR | 300 MHz | CDCl3 | 9.42 (bs, 1 H, COOH), 7.53 (d, J = 8.1 Hz, 2 H, ArH), 7.34 (d, J = 7.8 Hz, 2 H, ArH), 5.22 (t, J = 2.4 Hz, 2 H, =CH2), 3.59 (s, 2 H, CH2) | null | [('brs', [], '1H', 9.42, 9.42), ('d', ['8.1Hz'], '2H', 7.53, 7.53), ('d', ['7.8Hz'], '2H', 7.34, 7.34), ('t', ['2.4Hz'], '2H', 5.22, 5.22), ('s', [], '2H', 3.59, 3.59)] | 9 | 5 | 9 |
10.1039_d4qo00622d | C=C=C(Cc1ccc(C(F)(F)F)cc1)C(=O)O | 6 | 6 | [0.6064468 0.2808594 0.7876076 0.33320313] | [0.1474693 0.37656252 0.84946742 0.90859376] | 13C NMR | 75 MHz | CDCl3 | 215.4, 172.2, 142.8, 129.1, 128.9 (q, J = 32.2 Hz), 125.3 (q, J = 3.7 Hz), 124.2 (q, J = 270.2 Hz), 99.1, 80.0, 34.3 | null | [(215.4, None, None), (172.2, None, None), (142.8, None, None), (129.1, None, None), (128.9, 'q', 32.2), (125.3, 'q', 3.7), (124.2, 'q', 270.2), (99.1, None, None), (80.0, None, None), (34.3, None, None)] | 12 | 10 | 10 |
10.1039_d4qo00622d | C=C=C(Cc1ccc(C(F)(F)F)cc1)C(=O)O | 6 | 6 | [0.6064468 0.2808594 0.7876076 0.33320313] | [0.1474693 0.37656252 0.84946742 0.90859376] | 19F NMR | 282 MHz | CDCl3 | 62.9 | null | [(62.9, None, None)] | 3 | 1 | 1 |
10.1039_d4qo00622d | O=C1OCC(C#CC2CC2)=C1CCC | 11 | 11 | [0.67162051 0.45781253 0.83621172 0.52500002] | [0.1474693 0.56093751 0.84891508 0.90937504] | 13C NMR | 75 MHz | CDCl3 | 174.4, 140.6, 134.2, 110.9, 71.1, 66.7, 26.7, 20.7, 13.7, 9.4, 0.5 | null | [(174.4, None, None), (140.6, None, None), (134.2, None, None), (110.9, None, None), (71.1, None, None), (66.7, None, None), (26.7, None, None), (20.7, None, None), (13.7, None, None), (9.4, None, None), (0.5, None, None)] | 12 | 11 | 11 |
10.1039_d4qo00622d | C1(CCC)=C(C#CCCCCl)COC1=O | 12 | 12 | [0.64179528 0.20820313 0.84504885 0.25976564] | [0.14691699 0.30195315 0.84836274 0.68632815] | 1H NMR | 300 MHz | CDCl3 | 4.68 (s, 2 H, OCH2), 3.67 (t, J = 6.2 Hz, 2 H, CH2), 2.70 (t, J = 6.9 Hz, 2 H, CH2), 2.36 (t, J = 7.5 Hz, 2 H, CH2), 2.16-1.93 (m, 2 H, CH2), 1.75-1.53 (m, 2 H, CH2), 0.95 (t, J = 7.4 Hz, 3 H, CH3) | null | [('s', [], '2H', 4.68, 4.68), ('t', ['6.2Hz'], '2H', 3.67, 3.67), ('t', ['6.9Hz'], '2H', 2.7, 2.7), ('t', ['7.5Hz'], '2H', 2.36, 2.36), ('m', [], '2H', 2.16, 1.93), ('m', [], '2H', 1.75, 1.53), ('t', ['7.4Hz'], '3H', 0.95, 0.95)] | 15 | 7 | 15 |
10.1039_d4qo00622d | C1(CCC)=C(C#CCCCCl)COC1=O | 12 | 12 | [0.64179528 0.20820313 0.84504885 0.25976564] | [0.14691699 0.30195315 0.84836274 0.68632815] | 13C NMR | 75 MHz | CDCl3 | 174.2, 140.0, 135.4, 105.0, 72.3, 71.1, 43.2, 30.7, 26.8, 20.8, 17.3, 13.8 | null | [(174.2, None, None), (140.0, None, None), (135.4, None, None), (105.0, None, None), (72.3, None, None), (71.1, None, None), (43.2, None, None), (30.7, None, None), (26.8, None, None), (20.8, None, None), (17.3, None, None), (13.8, None, None)] | 12 | 12 | 12 |
10.1039_d4qo00622d | C1(CCC)=C(C#CCCBr)COC1=O | 12 | 12 | [0.65946949 0.78281256 0.84504885 0.83750006] | [0.18889328 0.87578128 0.84725811 0.89140628] | 1H NMR | 300 MHz | CDCl3 | 4.70 (s, 2 H, OCH2), 3.51 (t, J = 6.9 Hz, 2 H, CH2Br), 3.06 (t, J = 6.8 Hz, 2 H, CH2), 2.38 (t, J = 7.5 Hz, 2 H, CH2), 1.73-1.49 (m, 2 H, CH2), 0.95 (t, J = 7.4 Hz, 3 H, CH3) | null | [('s', [], '2H', 4.7, 4.7), ('t', ['6.9Hz'], '2H', 3.51, 3.51), ('t', ['6.8Hz'], '2H', 3.06, 3.06), ('t', ['7.5Hz'], '2H', 2.38, 2.38), ('m', [], '2H', 1.73, 1.49), ('t', ['7.4Hz'], '3H', 0.95, 0.95)] | 13 | 6 | 13 |
10.1039_d4qo00622d | C1(CCC)=C(C#CCCBr)COC1=O | 12 | 12 | [0.65946949 0.78281256 0.84504885 0.83750006] | [0.18889328 0.87578128 0.84725811 0.89140628] | 13C NMR | 75 MHz | CDCl3 | 174.0, 139.5, 136.1, 103.1, 73.2, 71.0, 28.5, 26.8, 24.1, 20.8, 13.8 | null | [(174.0, None, None), (139.5, None, None), (136.1, None, None), (103.1, None, None), (73.2, None, None), (71.0, None, None), (28.5, None, None), (26.8, None, None), (24.1, None, None), (20.8, None, None), (13.8, None, None)] | 11 | 11 | 11 |
10.1039_d4qo00622d | O=C1OCC(C#CCCO)=C1CCC | 13 | 13 | [0.6771437 0.60898443 0.84504885 0.6980469 ] | [0.14691699 0.72890626 0.84836274 0.89140628] | 1H NMR | 300 MHz | CDCl3 | 4.69 (s, 2 H, OCH2), 3.83 (q, J = 6.1 Hz, 2 H, OCH2), 2.76 (t, J = 6.5 Hz, 2 H, CH2), 2.63 (t, J = 5.4 Hz, 1 H, OH), 2.36 (t, J = 7.5 Hz, 2 H, CH2), 1.69-1.50 (m, 2 H, CH2), 0.94 (t, J = 7.4 Hz, 3 H, CH3) | null | [('s', [], '2H', 4.69, 4.69), ('q', ['6.1Hz'], '2H', 3.83, 3.83), ('t', ['6.5Hz'], '2H', 2.76, 2.76), ('t', ['5.4Hz'], '1H', 2.63, 2.63), ('t', ['7.5Hz'], '2H', 2.36, 2.36), ('m', [], '2H', 1.69, 1.5), ('t', ['7.4Hz'], '3H', 0.94, 0.94)] | 14 | 7 | 14 |
10.1039_d4qo00622d | O=C1OCC(C#CCCO)=C1CCC | 13 | 13 | [0.6771437 0.60898443 0.84504885 0.6980469 ] | [0.14691699 0.72890626 0.84836274 0.89140628] | 13C NMR | 75 MHz | CDCl3 | 174.5, 140.4, 135.0, 104.2, 72.5, 71.2, 60.4, 26.7, 24.0, 20.7, 13.7 | null | [(174.5, None, None), (140.4, None, None), (135.0, None, None), (104.2, None, None), (72.5, None, None), (71.2, None, None), (60.4, None, None), (26.7, None, None), (24.0, None, None), (20.7, None, None), (13.7, None, None)] | 11 | 11 | 11 |
10.1039_d4qo00622d | O=C1OCC(C#CCCCCO)=C1CCC | 14 | 14 | [0.63737671 0.39179688 0.85388599 0.44257813] | [0.14802163 0.48750004 0.84836274 0.87265631] | 13C NMR | 75 MHz | CDCl3 | 174.4, 140.6, 134.8, 107.1, 71.8, 71.2, 62.0, 31.6, 26.8, 24.5, 20.8, 19.7, 13.8 | null | [(174.4, None, None), (140.6, None, None), (134.8, None, None), (107.1, None, None), (71.8, None, None), (71.2, None, None), (62.0, None, None), (31.6, None, None), (26.8, None, None), (24.5, None, None), (20.8, None, None), (19.7, None, None), (13.8, None, None)] | 13 | 13 | 13 |
10.1039_d4qo00622d | O(CCC#CC1=C(CCC)C(=O)OC1)C1CCCCO1 | 15 | 15 | [0.63737671 0.17187502 0.84504885 0.22695314] | [0.14802163 0.26621096 0.84836274 0.68515631] | 13C NMR | 75 MHz | CDCl3 | 174.2, 140.2, 135.0, 104.3, 98.7, 72.1, 71.1, 64.9, 62.1, 30.4, 26.7, 25.2, 21.3, 20.7, 19.2, 13.7 | null | [(174.2, None, None), (140.2, None, None), (135.0, None, None), (104.3, None, None), (98.7, None, None), (72.1, None, None), (71.1, None, None), (64.9, None, None), (62.1, None, None), (30.4, None, None), (26.7, None, None), (25.2, None, None), (21.3, None, None), (20.7, None, None), (19.2, None, None), (13.7, None, No... | 16 | 16 | 16 |
10.1039_d4qo00622d | COc1ccc(C#CC2=C(CCC)C(=O)OC2)cc1 | 19 | 19 | [0.63406277 0.46484379 0.84173492 0.54140626] | [0.1474693 0.58046876 0.84781045 0.89140628] | 1H NMR | 300 MHz | CDCl3 | 7.46 (d, J = 8.4 Hz, 2 H, ArH), 6.91 (d, J = 8.7 Hz, 2 H, ArH), 4.79 (s, 2 H, OCH2), 3.85 (s, 3 H, OCH3), 2.45 (t, J = 7.5 Hz, 2 H, CH2), 1.76-1.59 (m, 2 H, CH2), 0.99 (t, J = 7.4 Hz, 3 H, CH3) | null | [('d', ['8.4Hz'], '2H', 7.46, 7.46), ('d', ['8.7Hz'], '2H', 6.91, 6.91), ('s', [], '2H', 4.79, 4.79), ('s', [], '3H', 3.85, 3.85), ('t', ['7.5Hz'], '2H', 2.45, 2.45), ('m', [], '2H', 1.76, 1.59), ('t', ['7.4Hz'], '3H', 0.99, 0.99)] | 16 | 7 | 16 |
10.1039_d4qo00622d | COc1ccc(C#CC2=C(CCC)C(=O)OC2)cc1 | 19 | 19 | [0.63406277 0.46484379 0.84173492 0.54140626] | [0.1474693 0.58046876 0.84781045 0.89140628] | 13C NMR | 75 MHz | CDCl3 | 174.0, 160.8, 139.9, 134.4, 133.4, 114.2, 113.2, 105.3, 78.6, 70.9, 55.2, 26.9, 20.8, 13.8 | null | [(174.0, None, None), (160.8, None, None), (139.9, None, None), (134.4, None, None), (133.4, None, None), (114.2, None, None), (113.2, None, None), (105.3, None, None), (78.6, None, None), (70.9, None, None), (55.2, None, None), (26.9, None, None), (20.8, None, None), (13.8, None, None)] | 16 | 14 | 14 |
10.1039_d4qo00622d | C1(CC#CCCCCCC)=C(C#CCCC(=O)OC(C)(C)C)COC1=O | 28 | 28 | [0.59208652 0.38671879 0.86161839 0.54843752] | [0.14802163 0.58046876 0.84836274 0.78046879] | 13C NMR | 75 MHz | CDCl3 | 172.9, 170.4, 140.9, 130.6, 107.3, 81.8, 81.1, 73.5, 71.2, 33.8, 31.2, 28.7, 28.4, 28.0, 22.4, 18.7, 15.9, 14.9, 13.9 | null | [(172.9, None, None), (170.4, None, None), (140.9, None, None), (130.6, None, None), (107.3, None, None), (81.8, None, None), (81.1, None, None), (73.5, None, None), (71.2, None, None), (33.8, None, None), (31.2, None, None), (28.7, None, None), (28.4, None, None), (28.0, None, None), (22.4, None, None), (18.7, None, N... | 22 | 20 | 19 |
10.1039_d4qo00622d | C(=O)(CCC#CC1=C(Cc2ccc(F)cc2)C(=O)OC1)OC(C)(C)C | 30 | 30 | [0.61196999 0.16621094 0.85719987 0.23320314] | [0.1474693 0.26640626 0.84891508 0.72343753] | 13C NMR | 75 MHz | CDCl3 | 173.6, 170.5, 161.7 (J = 243.4 Hz), 140.6, 134.0, 133.0 (J = 3.5 Hz), 130.4 (J = 7.6 Hz), 115.3 (J = 20.6 Hz), 106.5, 81.2, 71.6, 71.2, 33.8, 30.0, 28.0, 15.8 | null | [(173.6, None, None), (170.5, None, None), (161.7, None, 243.4), (140.6, None, None), (134.0, None, None), (133.0, None, 3.5), (130.4, None, 7.6), (115.3, None, 20.6), (106.5, None, None), (81.2, None, None), (71.6, None, None), (71.2, None, None), (33.8, None, None), (30.0, None, None), (28.0, None, None), (15.8, None... | 20 | 16 | 16 |
10.1039_d4qo00622d | C(=O)(CCC#CC1=C(Cc2ccc(F)cc2)C(=O)OC1)OC(C)(C)C | 30 | 30 | [0.61196999 0.16621094 0.85719987 0.23320314] | [0.1474693 0.26640626 0.84891508 0.72343753] | 19F NMR | 282 MHz | CDCl3 | -116.7 | null | [(-116.7, None, None)] | 1 | 1 | 1 |
10.1039_d4qo00622d | C(=O)(CCC#CC1=C(Cc2ccc(Br)cc2)C(=O)OC1)OC(C)(C)C | 31 | 31 | [0.59981898 0.79687507 0.84504885 0.86250004] | [0.22534636 0.89453132 0.7533638 0.91015632] | 13C NMR | 75 MHz | CDCl3 | 173.4, 170.3, 140.8, 136.2, 133.4, 131.4, 130.6, 120.5, 106.7, 81.1, 71.5, 71.2, 33.7, 30.2, 27.9, 15.8 | null | [(173.4, None, None), (170.3, None, None), (140.8, None, None), (136.2, None, None), (133.4, None, None), (131.4, None, None), (130.6, None, None), (120.5, None, None), (106.7, None, None), (81.1, None, None), (71.5, None, None), (71.2, None, None), (33.7, None, None), (30.2, None, None), (27.9, None, None), (15.8, Non... | 20 | 16 | 16 |
10.1039_d4qo00622d | C(=O)(CCC#CC1=C(Cc2ccc(C(F)(F)F)cc2)C(=O)OC1)OC(C)(C)C | 33 | 33 | [0.59871435 0.61093756 0.84615348 0.67343756] | [0.1474693 0.70898445 0.84891508 0.90937504] | 13C NMR | 75 MHz | CDCl3 | 173.5, 170.4, 141.3, 133.1, 129.2, 129.0 (q, J = 32.2 Hz), 125.4 (q, J = 3.7 Hz), 124.1 (q, J = 270.3 Hz), 107.0, 81.2, 71.5, 71.3, 33.8, 30.6, 27.9, 15.8 | null | [(173.5, None, None), (170.4, None, None), (141.3, None, None), (133.1, None, None), (129.2, None, None), (129.0, 'q', 32.2), (125.4, 'q', 3.7), (124.1, 'q', 270.3), (107.0, None, None), (81.2, None, None), (71.5, None, None), (71.3, None, None), (33.8, None, None), (30.6, None, None), (27.9, None, None), (15.8, None, ... | 21 | 17 | 16 |
10.1039_d4qo00622d | C(=O)(CCC#CC1=C(Cc2ccc(C(F)(F)F)cc2)C(=O)OC1)OC(C)(C)C | 33 | 33 | [0.59871435 0.61093756 0.84615348 0.67343756] | [0.1474693 0.70898445 0.84891508 0.90937504] | 19F NMR | 282 MHz | CDCl3 | -63.0 | null | [(-63.0, None, None)] | 3 | 1 | 1 |
10.1039_d4qo00622d | C1(CCC)=C(C#CCCO)C(C)OC1=O | 34 | 34 | [0.65946949 0.64687501 0.84394423 0.70781253] | [0.1474693 0.83984382 0.84836274 0.89140628] | 1H NMR | 300 MHz | CDCl3 | 4.87 (q, J = 6.7 Hz, 1 H, OCH), 3.84 (t, J = 6.5 Hz, 2 H, OCH2), 2.77 (t, J = 6.5 Hz, 2 H, CH2), 2.34 (t, J = 7.7 Hz, 2 H, CH2), 1.97 (s, 1 H, OH), 1.71-1.52 (m, 2 H, CH2), 1.47 (d, J = 6.9 Hz, 3 H, CH3), 0.94 (t, J = 7.4 Hz, 3 H, CH3) | null | [('q', ['6.7Hz'], '1H', 4.87, 4.87), ('t', ['6.5Hz'], '2H', 3.84, 3.84), ('t', ['6.5Hz'], '2H', 2.77, 2.77), ('t', ['7.7Hz'], '2H', 2.34, 2.34), ('s', [], '1H', 1.97, 1.97), ('m', [], '2H', 1.71, 1.52), ('d', ['6.9Hz'], '3H', 1.47, 1.47), ('t', ['7.4Hz'], '3H', 0.94, 0.94)] | 16 | 8 | 16 |
10.1039_d4qo00622d | C1(CCC)=C(C#CCCO)C(C)OC1=O | 34 | 34 | [0.65946949 0.64687501 0.84394423 0.70781253] | [0.1474693 0.83984382 0.84836274 0.89140628] | 13C NMR | 75 MHz | CDCl3 | 173.6, 145.2, 135.0, 104.6, 78.7, 73.0, 60.6, 26.8, 24.1, 20.8, 18.9, 13.8 | null | [(173.6, None, None), (145.2, None, None), (135.0, None, None), (104.6, None, None), (78.7, None, None), (73.0, None, None), (60.6, None, None), (26.8, None, None), (24.1, None, None), (20.8, None, None), (18.9, None, None), (13.8, None, None)] | 12 | 12 | 12 |
10.1039_d4qo00622d | O=C1OCC(C#CCCCCO)=C1CCC | 39 | 39 | [0.63074889 0.13408204 0.84946742 0.18720704] | [0.1474693 0.22851564 0.84891508 0.68710943] | 13C NMR | 75 MHz | CDCl3 | 174.5, 140.7, 134.5, 107.3, 71.6, 71.2, 61.8, 31.5, 26.6, 24.4, 20.7, 19.6, 13.7 | null | [(174.5, None, None), (140.7, None, None), (134.5, None, None), (107.3, None, None), (71.6, None, None), (71.2, None, None), (61.8, None, None), (31.5, None, None), (26.6, None, None), (24.4, None, None), (20.7, None, None), (19.6, None, None), (13.7, None, None)] | 13 | 13 | 13 |
10.1039_c8qo00919h | CCOC(=O)C=COC(=O)c1cccc(C(=O)OCC)c1 | 2 | 2 | [0.15078323 0.08798828 0.32227844 0.15751954] | [0.14802163 0.16962891 0.84946742 0.33906251] | 1H NMR | 400 MHz | CDCl3 | 8.76 (s, 1H), 8.55 (d, J = 12.5 Hz, 1H), 8.31 (t, J = 7.9 Hz, 2H), 7.61 (t, J = 7.8 Hz, 1H), 5.96 (d, J = 12.5 Hz, 1H), 4.44 (m, 2H), 4.26 (m, 2H), 1.44 (t, J = 7.1 Hz, 3H), 1.33 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.76, 8.76), ('d', ['12.5Hz'], '1H', 8.55, 8.55), ('t', ['7.9Hz'], '2H', 8.31, 8.31), ('t', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['12.5Hz'], '1H', 5.96, 5.96), ('m', [], '2H', 4.44, 4.44), ('m', [], '2H', 4.26, 4.26), ('t', ['7.1Hz'], '3H', 1.44, 1.44), ('t', ['7.1Hz'], '3H', 1.33, 1.33)] | 16 | 10 | 16 |
10.1039_c8qo00919h | CCOC(=O)C=COC(=O)c1cc(C)cc(C(=O)OCC)c1 | 2 | 2 | [0.1502309 0.35664063 0.32807778 0.42304688] | [0.14802163 0.43593751 0.84836274 0.60468754] | 1H NMR | 400 MHz | CDCl3 | 8.53 (d, J = 12.4 Hz, 2H), 8.11 (d, J = 9.6 Hz, 2H), 5.96 (d, J = 12.5 Hz, 1H), 4.42 (m, 2H), 4.26 (m, 2H), 2.49 (s, 3H), 1.43 (t, J = 7.1 Hz, 3H), 1.33 (t, J = 7.1 Hz, 3H) | null | [('d', ['12.4Hz'], '2H', 8.53, 8.53), ('d', ['9.6Hz'], '2H', 8.11, 8.11), ('d', ['12.5Hz'], '1H', 5.96, 5.96), ('m', [], '2H', 4.42, 4.42), ('m', [], '2H', 4.26, 4.26), ('s', [], '3H', 2.49, 2.49), ('t', ['7.1Hz'], '3H', 1.43, 1.43), ('t', ['7.1Hz'], '3H', 1.33, 1.33)] | 18 | 10 | 18 |
10.1039_c8qo00919h | CCOC(=O)/C=C/OC(=O)c1cc(Br)cc(C(=O)OCC)c1 | 2 | 2 | [0.15050707 0.62187503 0.33995265 0.68906256] | [0.1474693 0.70234379 0.84836274 0.87187503] | 1H NMR | 400 MHz | CDCl3 | 8.57 (s, 1H), 8.41 (d, J = 12.5 Hz, 1H), 8.32 (d, J = 5.9 Hz, 2H), 5.89 (d, J = 12.5 Hz, 1H), 4.35 (m, 2H), 4.18 (m, 2H), 1.35 (t, J = 7.1 Hz, 3H), 1.25 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.57, 8.57), ('d', ['12.5Hz'], '1H', 8.41, 8.41), ('d', ['5.9Hz'], '2H', 8.32, 8.32), ('d', ['12.5Hz'], '1H', 5.89, 5.89), ('m', [], '2H', 4.35, 4.35), ('m', [], '2H', 4.18, 4.18), ('t', ['7.1Hz'], '3H', 1.35, 1.35), ('t', ['7.1Hz'], '3H', 1.25, 1.25)] | 15 | 9 | 15 |
10.1039_c8qo00919h | CCOC(=O)C=COC(=O)c1cc(N)cc(C(=O)OCC)c1 | 3 | 3 | [0.15050707 0.08867188 0.32559235 0.1576172 ] | [0.14857395 0.16992189 0.84891508 0.3152344 ] | 1H NMR | 400 MHz | CDCl3 | 8.52 (d, J = 12.5 Hz, 1H), 8.11 (s, 1H), 7.58 (d, J = 16.0 Hz, 2H), 5.93 (d, J = 12.5 Hz, 1H), 4.40 (m, 2H), 4.25 (m, 2H), 4.04 (s, 2H), 1.41 (t, J = 7.1 Hz, 3H), 1.32 (m, 3H) | null | [('d', ['12.5Hz'], '1H', 8.52, 8.52), ('s', [], '1H', 8.11, 8.11), ('d', ['16.0Hz'], '2H', 7.58, 7.58), ('d', ['12.5Hz'], '1H', 5.93, 5.93), ('m', [], '2H', 4.4, 4.4), ('m', [], '2H', 4.25, 4.25), ('s', [], '2H', 4.04, 4.04), ('t', ['7.1Hz'], '3H', 1.41, 1.41), ('m', [], '3H', 1.32, 1.32)] | 17 | 10 | 17 |
10.1039_c8qo00919h | CCOC(=O)C=COC(=O)c1ccc(C(=O)OCC)cc1 | 3 | 3 | [0.14912627 0.33320313 0.34630433 0.39257816] | [0.14691699 0.40976565 0.84946742 0.55507814] | 1H NMR | 400 MHz | CDCl3 | 8.53 (d, J = 12.5 Hz, 1H), 8.26-8.10 (m, 4H), 5.95 (d, J = 12.5 Hz, 1H), 4.43 (m, 2H), 4.26 (m, 2H), 1.43 (t, J = 7.1 Hz, 3H), 1.33 (t, J = 7.1 Hz, 3H) | null | [('d', ['12.5Hz'], '1H', 8.53, 8.53), ('m', [], '4H', 8.26, 8.1), ('d', ['12.5Hz'], '1H', 5.95, 5.95), ('m', [], '2H', 4.43, 4.43), ('m', [], '2H', 4.26, 4.26), ('t', ['7.1Hz'], '3H', 1.43, 1.43), ('t', ['7.1Hz'], '3H', 1.33, 1.33)] | 16 | 8 | 16 |
10.1039_c8qo00919h | CCOC(=O)C=COC(=O)c1ccc(C(=O)OCC)cc1 | 3 | 3 | [0.14912627 0.33320313 0.34630433 0.39257816] | [0.14691699 0.40976565 0.84946742 0.55507814] | 13C NMR | 100 MHz | CDCl3 | 165.9, 165.4, 161.8, 149.4, 135.5, 131.3, 130.2, 129.7, 107.0, 77.3, 77.0, 76.7, 61.6, 60.6, 14.2 | null | [(165.9, None, None), (165.4, None, None), (161.8, None, None), (149.4, None, None), (135.5, None, None), (131.3, None, None), (130.2, None, None), (129.7, None, None), (107.0, None, None), (77.3, None, None), (77.0, None, None), (76.7, None, None), (61.6, None, None), (60.6, None, None), (14.2, None, None)] | 15 | 13 | 15 |
10.1039_c8qo00919h | CCOC(=O)/C=C/OC(=O)c1cc(Br)c(C(=O)OCC)cc1Br | 3 | 3 | [0.1502309 0.57500003 0.34575201 0.65078126] | [0.1474693 0.66875003 0.84836274 0.83906254] | 1H NMR | 400 MHz | CDCl3 | 8.38 (d, J = 12.5 Hz, 1H), 8.09 (s, 1H), 7.99 (s, 1H), 5.88 (d, J = 12.5 Hz, 1H), 4.36 (m, 2H), 4.18 (m, 2H), 1.35 (t, J = 7.1 Hz, 3H), 1.25 (t, J = 7.1 Hz, 3H) | null | [('d', ['12.5Hz'], '1H', 8.38, 8.38), ('s', [], '1H', 8.09, 8.09), ('s', [], '1H', 7.99, 7.99), ('d', ['12.5Hz'], '1H', 5.88, 5.88), ('m', [], '2H', 4.36, 4.36), ('m', [], '2H', 4.18, 4.18), ('t', ['7.1Hz'], '3H', 1.35, 1.35), ('t', ['7.1Hz'], '3H', 1.25, 1.25)] | 14 | 8 | 14 |
10.1039_c8qo00919h | CCOC(=O)/C=C/OC(=O)c1ccc(C(=O)OCC)c2ccccc12 | 4 | 4 | [0.14967859 0.09628907 0.32365924 0.16816407] | [0.14802163 0.18828126 0.84836274 0.3855469 ] | 1H NMR | 400 MHz | CDCl3 | 8.91 (d, J = 9.5 Hz, 1H), 8.79 (d, J = 9.5 Hz, 1H), 8.63 (d, J = 12.5 Hz, 1H), 8.24 (d, J = 7.7 Hz, 1H), 8.05 (d, J = 7.7 Hz, 1H), 7.74-7.60 (m, 2H), 5.95 (d, J = 12.5 Hz, 1H), 4.50 (m, 2H), 4.27 (m, 2H), 1.47 (t, J = 7.1 Hz, 3H), 1.34 (t, J = 7.1 Hz, 3H) | null | [('d', ['9.5Hz'], '1H', 8.91, 8.91), ('d', ['9.5Hz'], '1H', 8.79, 8.79), ('d', ['12.5Hz'], '1H', 8.63, 8.63), ('d', ['7.7Hz'], '1H', 8.24, 8.24), ('d', ['7.7Hz'], '1H', 8.05, 8.05), ('m', [], '2H', 7.74, 7.6), ('d', ['12.5Hz'], '1H', 5.95, 5.95), ('m', [], '2H', 4.5, 4.5), ('m', [], '2H', 4.27, 4.27), ('t', ['7.1Hz'], ... | 18 | 12 | 18 |
10.1039_c8qo00919h | CCOC(=O)/C=C/OC(=O)c1ccc2cc(C(=O)OCC)ccc2c1 | 4 | 4 | [0.14981667 0.39882814 0.35956 0.46914064] | [0.1474693 0.48046879 0.84891508 0.65234375] | 1H NMR | 400 MHz | CDCl3 | 8.67 (m, 2H), 8.59 (d, J = 12.5 Hz, 1H), 8.22-8.09 (m, 2H), 8.10-7.93 (m, 2H), 5.98 (d, J = 12.5 Hz, 1H), 4.47 (m, 2H), 4.27 (m, 2H), 1.46 (t, J = 7.1 Hz, 3H), 1.34 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.67, 8.67), ('d', ['12.5Hz'], '1H', 8.59, 8.59), ('m', [], '2H', 8.22, 8.09), ('m', [], '2H', 8.1, 7.93), ('d', ['12.5Hz'], '1H', 5.98, 5.98), ('m', [], '2H', 4.47, 4.47), ('m', [], '2H', 4.27, 4.27), ('t', ['7.1Hz'], '3H', 1.46, 1.46), ('t', ['7.1Hz'], '3H', 1.34, 1.34)] | 18 | 12 | 18 |
10.1039_c8qo00919h | CCOC(=O)/C=C/OC(=O)c1ccc(-c2ccc(C(=O)OCC)cc2)cc1 | 4 | 4 | [0.15050707 0.66601562 0.3609408 0.71601567] | [0.14802163 0.72812506 0.84725811 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.56 (d, J = 12.5 Hz, 1H), 8.17 (m, 4H), 7.71 (m, 4H), 5.92 (d, J = 12.5 Hz, 1H), 4.41 (m, 2H), 4.25 (m, 2H), 1.42 (t, J = 7.1 Hz, 3H), 1.32 (t, J = 7.1 Hz, 3H) | null | [('d', ['12.5Hz'], '1H', 8.56, 8.56), ('m', [], '4H', 8.17, 8.17), ('m', [], '4H', 7.71, 7.71), ('d', ['12.5Hz'], '1H', 5.92, 5.92), ('m', [], '2H', 4.41, 4.41), ('m', [], '2H', 4.25, 4.25), ('t', ['7.1Hz'], '3H', 1.42, 1.42), ('t', ['7.1Hz'], '3H', 1.32, 1.32)] | 20 | 10 | 20 |
10.1039_c8qo00919h | CCOC(=O)/C=C/OC(=O)c1ccc(-c2ccc(C(=O)OCC)cc2)cc1 | 4 | 4 | [0.15050707 0.66601562 0.3609408 0.71601567] | [0.14802163 0.72812506 0.84725811 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 166.1, 162.2, 149.7, 145.8, 143.7, 130.9, 130.4, 130.2, 127.5, 127.2, 106.5, 77.3, 77.0, 76.7, 61.1, 60.5, 14.2 | null | [(166.1, None, None), (162.2, None, None), (149.7, None, None), (145.8, None, None), (143.7, None, None), (130.9, None, None), (130.4, None, None), (130.2, None, None), (127.5, None, None), (127.2, None, None), (106.5, None, None), (77.3, None, None), (77.0, None, None), (76.7, None, None), (61.1, None, None), (60.5, N... | 21 | 17 | 17 |
10.1039_c8qo00919h | CCOC(=O)/C=C/OC(=O)c1ccc(C(=O)OCC)s1 | 5 | 5 | [0.1488501 0.09282227 0.3438189 0.15097658] | [0.14691699 0.17431642 0.84946742 0.34531252] | 1H NMR | 400 MHz | CDCl3 | 8.44 (d, J = 12.5 Hz, 1H), 7.89 (d, J = 3.9 Hz, 1H), 7.78 (d, J = 3.8 Hz, 1H), 5.90 (d, J = 12.5 Hz, 1H), 4.47-4.33 (m, 2H), 4.25 (m, 2H), 1.41 (t, J = 7.1 Hz, 3H), 1.32 (t, J = 7.1 Hz, 3H) | null | [('d', ['12.5Hz'], '1H', 8.44, 8.44), ('d', ['3.9Hz'], '1H', 7.89, 7.89), ('d', ['3.8Hz'], '1H', 7.78, 7.78), ('d', ['12.5Hz'], '1H', 5.9, 5.9), ('m', [], '2H', 4.47, 4.33), ('m', [], '2H', 4.25, 4.25), ('t', ['7.1Hz'], '3H', 1.41, 1.41), ('t', ['7.1Hz'], '3H', 1.32, 1.32)] | 14 | 8 | 14 |
10.1039_c8qo00919h | CCCOC(=O)c1cccc(C(=O)OC=CC(=O)OCC)c1 | 5 | 5 | [0.1502309 0.36250001 0.30488037 0.42500001] | [0.14691699 0.44609378 0.84836274 0.61640629] | 1H NMR | 400 MHz | CDCl3 | 8.82 (s, 1H), 8.54 (d, J = 12.5 Hz, 1H), 8.37 (m, 2H), 7.61 (t, J = 7.8 Hz, 1H), 5.96 (d, J = 12.5 Hz, 1H), 4.34 (t, J = 6.7 Hz, 2H), 4.26 (m, 2H), 1.83 (m, 2H), 1.34 (m, 3H), 1.05 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 8.82, 8.82), ('d', ['12.5Hz'], '1H', 8.54, 8.54), ('m', [], '2H', 8.37, 8.37), ('t', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['12.5Hz'], '1H', 5.96, 5.96), ('t', ['6.7Hz'], '2H', 4.34, 4.34), ('m', [], '2H', 4.26, 4.26), ('m', [], '2H', 1.83, 1.83), ('m', [], '3H', 1.34, 1.34), ('t', ['7.4Hz'], '3H', 1.05,... | 18 | 11 | 18 |
10.1039_c8qo00919h | CCCCOC(=O)c1cccc(C(=O)OC=CC(=O)OCC)c1 | 5 | 5 | [0.15050707 0.63359378 0.30626117 0.69609378] | [0.1474693 0.71210942 0.84946742 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 8.82 (s, 1H), 8.54 (d, J = 12.5 Hz, 1H), 8.48-8.21 (m, 2H), 7.61 (t, J = 7.8 Hz, 1H), 5.96 (d, J = 12.5 Hz, 1H), 4.38 (t, J = 6.7 Hz, 2H), 4.33-4.18 (m, 2H), 1.86-1.71 (m, 2H), 1.58-1.43 (m, 2H), 1.35 (m, 3H), 1.00 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 8.82, 8.82), ('d', ['12.5Hz'], '1H', 8.54, 8.54), ('m', [], '2H', 8.48, 8.21), ('t', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['12.5Hz'], '1H', 5.96, 5.96), ('t', ['6.7Hz'], '2H', 4.38, 4.38), ('m', [], '2H', 4.33, 4.18), ('m', [], '2H', 1.86, 1.71), ('m', [], '2H', 1.58, 1.43), ('m', [], '3H', 1.35, 1.35),... | 20 | 12 | 20 |
10.1039_c8qo00919h | CCCCCOC(=O)c1cccc(C(=O)OC=CC(=O)OCC)c1 | 6 | 6 | [0.15078323 0.08798828 0.32365924 0.15751954] | [0.14691699 0.16953125 0.84836274 0.34140627] | 1H NMR | 400 MHz | CDCl3 | 8.82 (s, 1H), 8.55 (d, J = 12.5 Hz, 1H), 8.49-8.16 (m, 2H), 7.61 (t, J = 7.8 Hz, 1H), 5.96 (d, J = 12.5 Hz, 1H), 4.37 (t, J = 6.8 Hz, 2H), 4.33-4.19 (m, 2H), 1.80 (m, 2H), 1.51-1.26 (m, 7H), 1.01-0.89 (m, 3H) | null | [('s', [], '1H', 8.82, 8.82), ('d', ['12.5Hz'], '1H', 8.55, 8.55), ('m', [], '2H', 8.49, 8.16), ('t', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['12.5Hz'], '1H', 5.96, 5.96), ('t', ['6.8Hz'], '2H', 4.37, 4.37), ('m', [], '2H', 4.33, 4.19), ('m', [], '2H', 1.8, 1.8), ('m', [], '7H', 1.51, 1.26), ('m', [], '3H', 1.01, 0.89)] | 22 | 13 | 22 |
10.1039_c8qo00919h | CCCCCCOC(=O)c1cccc(C(=O)OC=CC(=O)OCC)c1 | 6 | 6 | [0.15133554 0.3621094 0.33249634 0.43515627] | [0.1474693 0.45664065 0.84781045 0.63867188] | 1H NMR | 400 MHz | CDCl3 | 8.81 (s, 1H), 8.55 (d, J = 12.5 Hz, 1H), 8.48-8.19 (m, 2H), 7.61 (t, J = 7.8 Hz, 1H), 5.96 (d, J = 12.5 Hz, 1H), 4.37 (t, J = 6.8 Hz, 2H), 4.26 (m, 2H), 1.88-1.72 (m, 2H), 1.56-1.40 (m, 2H), 1.41-1.27 (m, 7H), 0.91 (t, J = 5.8 Hz, 3H) | null | [('s', [], '1H', 8.81, 8.81), ('d', ['12.5Hz'], '1H', 8.55, 8.55), ('m', [], '2H', 8.48, 8.19), ('t', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['12.5Hz'], '1H', 5.96, 5.96), ('t', ['6.8Hz'], '2H', 4.37, 4.37), ('m', [], '2H', 4.26, 4.26), ('m', [], '2H', 1.88, 1.72), ('m', [], '2H', 1.56, 1.4), ('m', [], '7H', 1.41, 1.27), ... | 24 | 14 | 24 |
10.1039_c8qo00919h | CCCCCCCCOC(=O)c1cccc(C(=O)OC=CC(=O)OCC)c1 | 6 | 6 | [0.15050707 0.66328129 0.33056323 0.73671876] | [0.14691699 0.75585945 0.84946742 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.81 (s, 1H), 8.54 (d, J = 12.5 Hz, 1H), 8.47-8.09 (m, 2H), 7.61 (t, J = 7.8 Hz, 1H), 5.95 (d, J = 12.5 Hz, 1H), 4.37 (t, J = 6.8 Hz, 2H), 4.31-4.19 (m, 2H), 1.90-1.74 (m, 2H), 1.51-1.41 (m, 2H), 1.35-1.24 (m, 11H), 0.89 (t, J = 6.6 Hz, 3H) | null | [('s', [], '1H', 8.81, 8.81), ('d', ['12.5Hz'], '1H', 8.54, 8.54), ('m', [], '2H', 8.47, 8.09), ('t', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['12.5Hz'], '1H', 5.95, 5.95), ('t', ['6.8Hz'], '2H', 4.37, 4.37), ('m', [], '2H', 4.31, 4.19), ('m', [], '2H', 1.9, 1.74), ('m', [], '2H', 1.51, 1.41), ('m', [], '11H', 1.35, 1.24),... | 28 | 16 | 28 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)NCCc2ccccc2)c1 | 7 | 7 | [0.1502309 0.49140629 0.26345641 0.56328128] | [0.14802163 0.57421879 0.84836274 0.74609382] | 1H NMR | 400 MHz | CDCl3 | 8.30 (s, 1H), 8.15 (d, J = 8.9 Hz, 1H), 7.96 (d, J = 9.0 Hz, 1H), 7.50 (t, J = 7.8 Hz, 1H), 7.34 (m, 2H), 7.25 (t, J = 5.9 Hz, 3H), 6.32 (s, 1H), 4.39 (m, 2H), 3.73 (m, 2H), 2.95 (t, J = 7.0 Hz, 2H), 1.40 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.3, 8.3), ('d', ['8.9Hz'], '1H', 8.15, 8.15), ('d', ['9.0Hz'], '1H', 7.96, 7.96), ('t', ['7.8Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 7.34, 7.34), ('t', ['5.9Hz'], '3H', 7.25, 7.25), ('s', [], '1H', 6.32, 6.32), ('m', [], '2H', 4.39, 4.39), ('m', [], '2H', 3.73, 3.73), ('t', ['7.0Hz'], '2H', 2.95, 2.95)... | 19 | 12 | 19 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)NCCc2ccccc2)c1 | 7 | 7 | [0.1502309 0.49140629 0.26345641 0.56328128] | [0.14802163 0.57421879 0.84836274 0.74609382] | 13C NMR | 100 MHz | CDCl3 | 166.5, 165.8, 138.7, 134.9, 132.3, 131.5, 130.8, 128.7, 127.4, 126.6, 77.3, 77.0, 76.7, 61.3, 41.3, 35.7, 14.3 | null | [(166.5, None, None), (165.8, None, None), (138.7, None, None), (134.9, None, None), (132.3, None, None), (131.5, None, None), (130.8, None, None), (128.7, None, None), (127.4, None, None), (126.6, None, None), (77.3, None, None), (77.0, None, None), (76.7, None, None), (61.3, None, None), (41.3, None, None), (35.7, No... | 18 | 16 | 17 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)NCc2ccccc2)c1 | 7 | 7 | [0.15050707 0.76367195 0.24881994 0.84218751] | [0.14802163 0.85937507 0.84946742 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.39 (s, 1H), 8.16 (d, J = 7.8 Hz, 1H), 8.05 (d, J = 7.8 Hz, 1H), 7.51 (t, J = 7.8 Hz, 1H), 7.44-7.26 (m, 5H), 6.64 (s, 1H), 4.65 (d, J = 5.7 Hz, 2H), 4.38 (m, 2H), 1.45-1.33 (m, 3H) | null | [('s', [], '1H', 8.39, 8.39), ('d', ['7.8Hz'], '1H', 8.16, 8.16), ('d', ['7.8Hz'], '1H', 8.05, 8.05), ('t', ['7.8Hz'], '1H', 7.51, 7.51), ('m', [], '5H', 7.44, 7.26), ('s', [], '1H', 6.64, 6.64), ('d', ['5.7Hz'], '2H', 4.65, 4.65), ('m', [], '2H', 4.38, 4.38), ('m', [], '3H', 1.45, 1.33)] | 17 | 11 | 17 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)NCc2ccccc2)c1 | 7 | 7 | [0.15050707 0.76367195 0.24881994 0.84218751] | [0.14802163 0.85937507 0.84946742 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 166.3, 165.8, 137.9, 134.7, 132.4, 131.7, 130.9, 128.8, 127.9, 127.6, 77.3, 77.0, 76.7, 61.3, 44.2, 14.2 | null | [(166.3, None, None), (165.8, None, None), (137.9, None, None), (134.7, None, None), (132.4, None, None), (131.7, None, None), (130.9, None, None), (128.8, None, None), (127.9, None, None), (127.6, None, None), (77.3, None, None), (77.0, None, None), (76.7, None, None), (61.3, None, None), (44.2, None, None), (14.2, No... | 17 | 15 | 16 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)NCC2CC2)c1 | 8 | 8 | [0.15050707 0.20820313 0.2546193 0.28320314] | [0.14636467 0.30234377 0.84891508 0.47304689] | 1H NMR | 400 MHz | CDCl3 | 8.40 (s, 1H), 8.16 (d, J = 7.7 Hz, 1H), 8.04 (d, J = 9.1 Hz, 1H), 7.52 (t, J = 7.8 Hz, 1H), 6.45 (s, 1H), 4.41 (m, 2H), 3.46-3.11 (m, 2H), 1.41 (t, J = 7.1 Hz, 3H), 1.13-1.00 (m, 1H), 0.64-0.49 (m, 2H), 0.29 (m, 2H) | null | [('s', [], '1H', 8.4, 8.4), ('d', ['7.7Hz'], '1H', 8.16, 8.16), ('d', ['9.1Hz'], '1H', 8.04, 8.04), ('t', ['7.8Hz'], '1H', 7.52, 7.52), ('s', [], '1H', 6.45, 6.45), ('m', [], '2H', 4.41, 4.41), ('m', [], '2H', 3.46, 3.11), ('t', ['7.1Hz'], '3H', 1.41, 1.41), ('m', [], '1H', 1.13, 1.0), ('m', [], '2H', 0.64, 0.49), ('m'... | 17 | 10 | 17 |
10.1039_c8qo00919h | CCCCNC(=O)c1cccc(C(=O)OCC)c1 | 8 | 8 | [0.15050707 0.49296878 0.25765704 0.56953129] | [0.1474693 0.58593754 0.84781045 0.73125003] | 1H NMR | 400 MHz | CDCl3 | 8.39 (s, 1H), 8.13 (d, J = 7.8 Hz, 1H), 8.02 (d, J = 7.8 Hz, 1H), 7.48 (t, J = 7.8 Hz, 1H), 6.67 (s, 1H), 4.38 (m, 2H), 3.45 (m, 2H), 1.69-1.53 (m, 2H), 1.40 (m, 5H), 0.94 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 8.39, 8.39), ('d', ['7.8Hz'], '1H', 8.13, 8.13), ('d', ['7.8Hz'], '1H', 8.02, 8.02), ('t', ['7.8Hz'], '1H', 7.48, 7.48), ('s', [], '1H', 6.67, 6.67), ('m', [], '2H', 4.38, 4.38), ('m', [], '2H', 3.45, 3.45), ('m', [], '2H', 1.69, 1.53), ('m', [], '5H', 1.4, 1.4), ('t', ['7.3Hz'], '3H', 0.94, 0.94)] | 19 | 11 | 19 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)N2CCOCC2)c1 | 8 | 8 | [0.15078323 0.75156256 0.26842729 0.84531256] | [0.14691699 0.86406253 0.84891508 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.17-7.95 (m, 2H), 7.61 (d, J = 7.6 Hz, 1H), 7.51 (t, J = 7.7 Hz, 1H), 4.40 (m, 2H), 3.79 (s, 4H), 3.65 (s, 2H), 3.45 (s, 2H), 1.40 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.17, 7.95), ('d', ['7.6Hz'], '1H', 7.61, 7.61), ('t', ['7.7Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 4.4, 4.4), ('s', [], '4H', 3.79, 3.79), ('s', [], '2H', 3.65, 3.65), ('s', [], '2H', 3.45, 3.45), ('t', ['7.1Hz'], '3H', 1.4, 1.4)] | 17 | 8 | 17 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)N2CCOCC2)c1 | 8 | 8 | [0.15078323 0.75156256 0.26842729 0.84531256] | [0.14691699 0.86406253 0.84891508 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 169.4, 165.7, 135.6, 131.3, 130.9, 128.7, 128.1, 77.3, 77.2, 76.5, 66.8, 61.3, 14.2 | null | [(169.4, None, None), (165.7, None, None), (135.6, None, None), (131.3, None, None), (130.9, None, None), (128.7, None, None), (128.1, None, None), (77.3, None, None), (77.2, None, None), (76.5, None, None), (66.8, None, None), (61.3, None, None), (14.2, None, None)] | 14 | 12 | 13 |
10.1039_c8qo00919h | CCOC(=O)c1ccc(C(=O)NCc2ccccc2)cc1 | 9 | 9 | [0.15050707 0.16835939 0.33387714 0.2339844 ] | [0.14691699 0.24785157 0.84836274 0.39316408] | 1H NMR | 400 MHz | CDCl3 | 8.06 (d, J = 8.5 Hz, 2H), 7.84 (d, J = 8.5 Hz, 2H), 7.34 (d, J = 4.1 Hz, 5H), 6.74 (s, 1H), 4.63 (d, J = 5.7 Hz, 2H), 4.38 (m, 2H), 1.40 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 8.06, 8.06), ('d', ['8.5Hz'], '2H', 7.84, 7.84), ('d', ['4.1Hz'], '5H', 7.34, 7.34), ('s', [], '1H', 6.74, 6.74), ('d', ['5.7Hz'], '2H', 4.63, 4.63), ('m', [], '2H', 4.38, 4.38), ('t', ['7.1Hz'], '3H', 1.4, 1.4)] | 17 | 9 | 17 |
10.1039_c8qo00919h | CCOC(=O)c1ccc(C(=O)NCc2ccccc2)cc1 | 9 | 9 | [0.15050707 0.16835939 0.33387714 0.2339844 ] | [0.14691699 0.24785157 0.84836274 0.39316408] | 13C NMR | 100 MHz | CDCl3 | 166.6, 165.8, 138.2, 137.9, 133.0, 129.7, 128.7, 127.9, 127.6, 127.0, 77.3, 76.7, 61.3, 44.2, 14.2 | null | [(166.6, None, None), (165.8, None, None), (138.2, None, None), (137.9, None, None), (133.0, None, None), (129.7, None, None), (128.7, None, None), (127.9, None, None), (127.6, None, None), (127.0, None, None), (77.3, None, None), (76.7, None, None), (61.3, None, None), (44.2, None, None), (14.2, None, None)] | 17 | 13 | 15 |
10.1039_c8qo00919h | CCOC(=O)c1ccc2cc(C(=O)NCc3ccccc3)ccc2c1 | 9 | 9 | [0.15050707 0.41015629 0.3581792 0.47265629] | [0.1474693 0.48789065 0.84781045 0.65976568] | 1H NMR | 400 MHz | CDCl3 | 8.57 (s, 1H), 8.30 (s, 1H), 8.07 (d, J = 8.6 Hz, 1H), 7.95 (d, J = 8.6 Hz, 1H), 7.92-7.79 (m, 2H), 7.46-7.26 (m, 5H), 6.84 (s, 1H), 4.68 (d, J = 5.7 Hz, 2H), 4.43 (m, 2H), 1.44 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.57, 8.57), ('s', [], '1H', 8.3, 8.3), ('d', ['8.6Hz'], '1H', 8.07, 8.07), ('d', ['8.6Hz'], '1H', 7.95, 7.95), ('m', [], '2H', 7.92, 7.79), ('m', [], '5H', 7.46, 7.26), ('s', [], '1H', 6.84, 6.84), ('d', ['5.7Hz'], '2H', 4.68, 4.68), ('m', [], '2H', 4.43, 4.43), ('t', ['7.1Hz'], '3H', 1.44, 1.44)] | 19 | 13 | 19 |
10.1039_c8qo00919h | CCOC(=O)c1ccc(C(=O)NCc2ccccc2)c2ccccc12 | 9 | 9 | [0.14912627 0.67890629 0.26511338 0.77265629] | [0.14636467 0.79062506 0.84725811 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 8.78 (d, J = 8.5 Hz, 1H), 8.17 (d, J = 8.4 Hz, 1H), 7.92 (d, J = 7.4 Hz, 1H), 7.55 (t, J = 7.7 Hz, 1H), 7.53-7.45 (m, 1H), 7.43 (d, J = 7.4 Hz, 1H), 7.37-7.22 (m, 5H), 6.75 (s, 1H), 4.61 (d, J = 5.8 Hz, 2H), 4.41 (m, 2H), 1.43 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.5Hz'], '1H', 8.78, 8.78), ('d', ['8.4Hz'], '1H', 8.17, 8.17), ('d', ['7.4Hz'], '1H', 7.92, 7.92), ('t', ['7.7Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 7.53, 7.45), ('d', ['7.4Hz'], '1H', 7.43, 7.43), ('m', [], '5H', 7.37, 7.22), ('s', [], '1H', 6.75, 6.75), ('d', ['5.8Hz'], '2H', 4.61, 4.61), ('m', [], '2H', ... | 19 | 13 | 19 |
10.1039_c8qo00919h | CCOC(=O)c1ccc(C(=O)NCc2ccccc2)c2ccccc12 | 9 | 9 | [0.14912627 0.67890629 0.26511338 0.77265629] | [0.14636467 0.79062506 0.84725811 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 166.1, 165.6, 162.1, 149.6, 147.0, 132.2, 129.0, 121.1, 119.8, 106.7, 77.3, 77.0, 76.7, 61.4, 60.5, 14.2 | null | [(166.1, None, None), (165.6, None, None), (162.1, None, None), (149.6, None, None), (147.0, None, None), (132.2, None, None), (129.0, None, None), (121.1, None, None), (119.8, None, None), (106.7, None, None), (77.3, None, None), (77.0, None, None), (76.7, None, None), (61.4, None, None), (60.5, None, None), (14.2, No... | 21 | 19 | 16 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1 | 10 | 10 | [0.15050707 0.14960938 0.25931401 0.23789065] | [0.1474693 0.2496094 0.84781045 0.39414065] | 1H NMR | 400 MHz | CDCl3 | 8.72 (s, 1H), 8.23 (m, 2H), 7.50 (d, J = 7.8 Hz, 1H), 7.48-7.41 (m, 2H), 7.36 (m, 3H), 5.38 (d, J = 4.3 Hz, 2H), 4.39 (m, 2H), 1.39 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.72, 8.72), ('m', [], '2H', 8.23, 8.23), ('d', ['7.8Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 7.48, 7.41), ('m', [], '3H', 7.36, 7.36), ('d', ['4.3Hz'], '2H', 5.38, 5.38), ('m', [], '2H', 4.39, 4.39), ('t', ['7.1Hz'], '3H', 1.39, 1.39)] | 16 | 10 | 16 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1 | 10 | 10 | [0.15050707 0.14960938 0.25931401 0.23789065] | [0.1474693 0.2496094 0.84781045 0.39414065] | 13C NMR | 100 MHz | CDCl3 | 165.5, 135.8, 133.8, 131.1, 130.5, 128.6, 128.4, 128.1, 77.4, 77.1, 76.8, 67.0, 61.3, 14.3 | null | [(165.5, None, None), (135.8, None, None), (133.8, None, None), (131.1, None, None), (130.5, None, None), (128.6, None, None), (128.4, None, None), (128.1, None, None), (77.4, None, None), (77.1, None, None), (76.8, None, None), (67.0, None, None), (61.3, None, None), (14.3, None, None)] | 17 | 15 | 14 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)OCc2cccc(OC)c2)c1 | 10 | 10 | [0.1502309 0.4089844 0.25682858 0.51367191] | [0.14802163 0.52734379 0.84836274 0.69765626] | 1H NMR | 400 MHz | CDCl3 | 8.73 (s, 1H), 8.25 (t, J = 4.7 Hz, 2H), 7.52 (t, J = 7.8 Hz, 1H), 7.31 (t, J = 7.9 Hz, 1H), 7.07-6.97 (m, 2H), 6.89 (d, J = 8.2 Hz, 1H), 5.37 (s, 2H), 4.40 (m, 2H), 3.82 (s, 3H), 1.41 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.73, 8.73), ('t', ['4.7Hz'], '2H', 8.25, 8.25), ('t', ['7.8Hz'], '1H', 7.52, 7.52), ('t', ['7.9Hz'], '1H', 7.31, 7.31), ('m', [], '2H', 7.07, 6.97), ('d', ['8.2Hz'], '1H', 6.89, 6.89), ('s', [], '2H', 5.37, 5.37), ('m', [], '2H', 4.4, 4.4), ('s', [], '3H', 3.82, 3.82), ('t', ['7.1Hz'], '3H', 1.41, 1.4... | 18 | 12 | 18 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)OCc2cccc(Br)c2)c1 | 10 | 10 | [0.1502309 0.71796879 0.24881994 0.81328128] | [0.14802163 0.82968756 0.84836274 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 8.72 (s, 1H), 8.24 (d, J = 7.7 Hz, 2H), 7.61 (s, 1H), 7.54 (t, J = 7.8 Hz, 1H), 7.48 (d, J = 8.0 Hz, 1H), 7.38 (d, J = 7.7 Hz, 1H), 7.26 (t, J = 7.8 Hz, 1H), 5.35 (s, 2H), 4.41 (m, 2H), 1.41 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.72, 8.72), ('d', ['7.7Hz'], '2H', 8.24, 8.24), ('s', [], '1H', 7.61, 7.61), ('t', ['7.8Hz'], '1H', 7.54, 7.54), ('d', ['8.0Hz'], '1H', 7.48, 7.48), ('d', ['7.7Hz'], '1H', 7.38, 7.38), ('t', ['7.8Hz'], '1H', 7.26, 7.26), ('s', [], '2H', 5.35, 5.35), ('m', [], '2H', 4.41, 4.41), ('t', ['7.1Hz'], '3H', ... | 15 | 11 | 15 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)OCc2cccc(Br)c2)c1 | 10 | 10 | [0.1502309 0.71796879 0.24881994 0.81328128] | [0.14802163 0.82968756 0.84836274 0.89843757] | 13C NMR | 100 MHz | CDCl3 | 166.5, 165.8, 138.2, 137.9, 133.1, 129.7, 128.8, 127.9, 127.7, 127.0, 77.3, 77.0, 76.7, 61.3, 44.2, 14.2 | null | [(166.5, None, None), (165.8, None, None), (138.2, None, None), (137.9, None, None), (133.1, None, None), (129.7, None, None), (128.8, None, None), (127.9, None, None), (127.7, None, None), (127.0, None, None), (77.3, None, None), (77.0, None, None), (76.7, None, None), (61.3, None, None), (44.2, None, None), (14.2, No... | 17 | 17 | 16 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)OCc2cc3ccccc3[nH]2)c1 | 11 | 11 | [0.15050707 0.20390626 0.26815112 0.28750001] | [0.14802163 0.30664062 0.84946742 0.5027344 ] | 1H NMR | 400 MHz | CDCl3 | 8.82 (s, 1H), 8.68 (s, 1H), 8.20 (t, J = 6.7 Hz, 2H), 7.60 (d, J = 7.9 Hz, 1H), 7.48 (t, J = 7.8 Hz, 1H), 7.35 (d, J = 8.2 Hz, 1H), 7.19 (t, J = 7.6 Hz, 1H), 7.10 (t, J = 7.5 Hz, 1H), 6.62 (s, 1H), 5.48 (s, 2H), 4.39 (m, 2H), 1.39 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.82, 8.82), ('s', [], '1H', 8.68, 8.68), ('t', ['6.7Hz'], '2H', 8.2, 8.2), ('d', ['7.9Hz'], '1H', 7.6, 7.6), ('t', ['7.8Hz'], '1H', 7.48, 7.48), ('d', ['8.2Hz'], '1H', 7.35, 7.35), ('t', ['7.6Hz'], '1H', 7.19, 7.19), ('t', ['7.5Hz'], '1H', 7.1, 7.1), ('s', [], '1H', 6.62, 6.62), ('s', [], '2H', 5.48, ... | 17 | 13 | 17 |
10.1039_c8qo00919h | C#CCOC(=O)c1cccc(C(=O)OCC)c1 | 11 | 11 | [0.15078323 0.52265629 0.26179944 0.59921877] | [0.14691699 0.6171875 0.84836274 0.73671876] | 1H NMR | 400 MHz | CDCl3 | 8.71 (s, 1H), 8.37-8.09 (m, 2H), 7.55 (t, J = 7.8 Hz, 1H), 4.96 (s, 2H), 4.42 (m, 2H), 2.58 (s, 1H), 1.42 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.71, 8.71), ('m', [], '2H', 8.37, 8.09), ('t', ['7.8Hz'], '1H', 7.55, 7.55), ('s', [], '2H', 4.96, 4.96), ('m', [], '2H', 4.42, 4.42), ('s', [], '1H', 2.58, 2.58), ('t', ['7.1Hz'], '3H', 1.42, 1.42)] | 12 | 8 | 12 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)OC(C(F)(F)F)C(F)(F)F)c1 | 11 | 11 | [0.15050707 0.75625001 0.266218 0.83281253] | [0.1474693 0.85000001 0.84781045 0.89062507] | 1H NMR | 400 MHz | CDCl3 | 8.76 (s, 1H), 8.35 (d, J = 7.8 Hz, 1H), 8.30 (d, J = 7.8 Hz, 1H), 7.62 (t, J = 7.8 Hz, 1H), 6.05 (quint, J = 6 Hz, 1H), 4.44 (m, 2H), 1.43 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.76, 8.76), ('d', ['7.8Hz'], '1H', 8.35, 8.35), ('d', ['7.8Hz'], '1H', 8.3, 8.3), ('t', ['7.8Hz'], '1H', 7.62, 7.62), ('p', ['6Hz'], '1H', 6.05, 6.05), ('m', [], '2H', 4.44, 4.44), ('t', ['7.1Hz'], '3H', 1.43, 1.43)] | 10 | 7 | 10 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)OC(C(F)(F)F)C(F)(F)F)c1 | 11 | 11 | [0.15050707 0.75625001 0.266218 0.83281253] | [0.1474693 0.85000001 0.84781045 0.89062507] | 19F NMR | 376 MHz | CDCl3 | -73.1 | null | [(-73.1, None, None)] | 6 | 1 | 1 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)ON2C(=O)CCC2=O)c1 | 12 | 12 | [0.15050707 0.22773438 0.25959018 0.31757813] | [0.14802163 0.328125 0.84836274 0.44531254] | 1H NMR | 400 MHz | CDCl3 | 8.79 (s, 1H), 8.33 (m, 2H), 7.63 (t, J = 7.8 Hz, 1H), 4.42 (m, 2H), 2.93 (s, 4H), 1.42 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.79, 8.79), ('m', [], '2H', 8.33, 8.33), ('t', ['7.8Hz'], '1H', 7.63, 7.63), ('m', [], '2H', 4.42, 4.42), ('s', [], '4H', 2.93, 2.93), ('t', ['7.1Hz'], '3H', 1.42, 1.42)] | 13 | 7 | 13 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)ON2C(=O)CCC2=O)c1 | 12 | 12 | [0.15050707 0.22773438 0.25959018 0.31757813] | [0.14802163 0.328125 0.84836274 0.44531254] | 13C NMR | 100 MHz | CDCl3 | 169.2, 165.0, 161.2, 135.6, 134.4, 131.4, 129.1, 125.5, 77.4, 77.1, 76.8, 61.6, 25.6, 14.2 | null | [(169.2, None, None), (165.0, None, None), (161.2, None, None), (135.6, None, None), (134.4, None, None), (131.4, None, None), (129.1, None, None), (125.5, None, None), (77.4, None, None), (77.1, None, None), (76.8, None, None), (61.6, None, None), (25.6, None, None), (14.2, None, None)] | 14 | 12 | 14 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)OC2(c3cc4ccccc4o3)CCC2)c1 | 12 | 12 | [0.15078323 0.46796879 0.28113062 0.56015627] | [0.14691699 0.57968752 0.84836274 0.75078128] | 1H NMR | 400 MHz | CDCl3 | 8.70 (s, 1H), 8.36-8.03 (m, 2H), 7.65-7.48 (m, 2H), 7.44 (d, J = 8.3 Hz, 1H), 7.34-7.12 (m, 2H), 6.88 (s, 1H), 4.40 (m, 2H), 3.00-2.87 (m, 2H), 2.88-2.71 (m, 2H), 2.00 (m, 2H), 1.41 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.7, 8.7), ('m', [], '2H', 8.36, 8.03), ('m', [], '2H', 7.65, 7.48), ('d', ['8.3Hz'], '1H', 7.44, 7.44), ('m', [], '2H', 7.34, 7.12), ('s', [], '1H', 6.88, 6.88), ('m', [], '2H', 4.4, 4.4), ('m', [], '2H', 3.0, 2.87), ('m', [], '2H', 2.88, 2.71), ('m', [], '2H', 2.0, 2.0), ('t', ['7.1Hz'], '3H', 1.41, ... | 20 | 13 | 20 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)OC2(c3cc4ccccc4o3)CCC2)c1 | 12 | 12 | [0.15078323 0.46796879 0.28113062 0.56015627] | [0.14691699 0.57968752 0.84836274 0.75078128] | 13C NMR | 100 MHz | CDCl3 | 165.8, 164.2, 156.7, 154.9, 133.8, 130.8, 128.5, 128.0, 124.3, 122.8, 121.2, 111.3, 104.2, 77.8, 77.3, 77.0, 76.7, 61.3, 34.1, 14.5, 14.3 | null | [(165.8, None, None), (164.2, None, None), (156.7, None, None), (154.9, None, None), (133.8, None, None), (130.8, None, None), (128.5, None, None), (128.0, None, None), (124.3, None, None), (122.8, None, None), (121.2, None, None), (111.3, None, None), (104.2, None, None), (77.8, None, None), (77.3, None, None), (77.0,... | 22 | 21 | 21 |
10.1039_c8qo00919h | CCCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1 | 13 | 13 | [0.1502309 0.39003908 0.26345641 0.46953128] | [0.14691699 0.48515628 0.84836274 0.63046881] | 1H NMR | 400 MHz | CDCl3 | 8.73 (s, 1H), 8.24 (t, J = 7.2 Hz, 2H), 7.52 (t, J = 7.8 Hz, 1H), 7.46 (d, J = 6.9 Hz, 2H), 7.39 (t, J = 9.7 Hz, 3H), 5.39 (s, 2H), 4.30 (t, J = 6.7 Hz, 2H), 1.80 (m, 2H), 1.03 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 8.73, 8.73), ('t', ['7.2Hz'], '2H', 8.24, 8.24), ('t', ['7.8Hz'], '1H', 7.52, 7.52), ('d', ['6.9Hz'], '2H', 7.46, 7.46), ('t', ['9.7Hz'], '3H', 7.39, 7.39), ('s', [], '2H', 5.39, 5.39), ('t', ['6.7Hz'], '2H', 4.3, 4.3), ('m', [], '2H', 1.8, 1.8), ('t', ['7.4Hz'], '3H', 1.03, 1.03)] | 18 | 11 | 18 |
10.1039_c8qo00919h | CCCCCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1 | 13 | 13 | [0.14995474 0.64687501 0.29687175 0.72656257] | [0.14691699 0.74296878 0.84836274 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 8.72 (s, 1H), 8.24 (t, J = 8.2 Hz, 2H), 7.53 (t, J = 7.8 Hz, 1H), 7.46 (d, J = 7.2 Hz, 2H), 7.43-7.29 (m, 3H), 5.40 (s, 2H), 4.34 (t, J = 6.7 Hz, 2H), 1.84-1.71 (m, 2H), 1.40 (m, 4H), 0.93 (t, J = 6.9 Hz, 3H) | null | [('s', [], '1H', 8.72, 8.72), ('t', ['8.2Hz'], '2H', 8.24, 8.24), ('t', ['7.8Hz'], '1H', 7.53, 7.53), ('d', ['7.2Hz'], '2H', 7.46, 7.46), ('m', [], '3H', 7.43, 7.29), ('s', [], '2H', 5.4, 5.4), ('t', ['6.7Hz'], '2H', 4.34, 4.34), ('m', [], '2H', 1.84, 1.71), ('m', [], '4H', 1.4, 1.4), ('t', ['6.9Hz'], '3H', 0.93, 0.93)... | 22 | 13 | 22 |
10.1039_c8qo00919h | CCCCCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1 | 13 | 13 | [0.14995474 0.64687501 0.29687175 0.72656257] | [0.14691699 0.74296878 0.84836274 0.88828131] | 13C NMR | 100 MHz | CDCl3 | 165.7, 135.8, 133.8, 131.0, 130.7, 128.6, 128.3, 77.3, 77.0, 76.7, 67.0, 65.5, 28.3, 28.1, 22.3, 13.9 | null | [(165.7, None, None), (135.8, None, None), (133.8, None, None), (131.0, None, None), (130.7, None, None), (128.6, None, None), (128.3, None, None), (77.3, None, None), (77.0, None, None), (76.7, None, None), (67.0, None, None), (65.5, None, None), (28.3, None, None), (28.1, None, None), (22.3, None, None), (13.9, None,... | 20 | 18 | 16 |
10.1039_c8qo00919h | CCCCCCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1 | 14 | 14 | [0.14940243 0.09511719 0.299081 0.16894533] | [0.14691699 0.18769532 0.84836274 0.35800783] | 1H NMR | 400 MHz | CDCl3 | 8.72 (s, 1H), 8.24 (t, J = 9.5 Hz, 2H), 7.52 (t, J = 7.8 Hz, 1H), 7.46 (d, J = 6.7 Hz, 2H), 7.42-7.31 (m, 3H), 5.39 (s, 2H), 4.34 (t, J = 6.7 Hz, 2H), 1.76 (m, 2H), 1.49-1.39 (m, 2H), 1.34 (m, 4H), 0.90 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.72, 8.72), ('t', ['9.5Hz'], '2H', 8.24, 8.24), ('t', ['7.8Hz'], '1H', 7.52, 7.52), ('d', ['6.7Hz'], '2H', 7.46, 7.46), ('m', [], '3H', 7.42, 7.31), ('s', [], '2H', 5.39, 5.39), ('t', ['6.7Hz'], '2H', 4.34, 4.34), ('m', [], '2H', 1.76, 1.76), ('m', [], '2H', 1.49, 1.39), ('m', [], '4H', 1.34, 1.34), (... | 24 | 14 | 24 |
10.1039_c8qo00919h | CCCCCCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1 | 14 | 14 | [0.14940243 0.09511719 0.299081 0.16894533] | [0.14691699 0.18769532 0.84836274 0.35800783] | 13C NMR | 100MHz | CDCl3 | 165.7, 135.8, 133.8, 131.0, 130.8, 130.6, 128.6, 128.3, 77.4, 77.0, 76.7, 67.0, 65.5, 31.4, 28.6, 25.6, 22.5, 14.0 | null | [(165.7, None, None), (135.8, None, None), (133.8, None, None), (131.0, None, None), (130.8, None, None), (130.6, None, None), (128.6, None, None), (128.3, None, None), (77.4, None, None), (77.0, None, None), (76.7, None, None), (67.0, None, None), (65.5, None, None), (31.4, None, None), (28.6, None, None), (25.6, None... | 21 | 19 | 18 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)Sc2ccccc2Cl)c1 | 14 | 14 | [0.15050707 0.3763672 0.25379082 0.45625001] | [0.14691699 0.47265629 0.84946742 0.61796878] | 1H NMR | 400 MHz | CDCl3 | 8.71 (s, 1H), 8.30 (d, J = 9.2 Hz, 1H), 8.21 (d, J = 9.6 Hz, 1H), 7.68-7.51 (m, 3H), 7.39 (m, 2H), 4.44 (m, 2H), 1.43 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.71, 8.71), ('d', ['9.2Hz'], '1H', 8.3, 8.3), ('d', ['9.6Hz'], '1H', 8.21, 8.21), ('m', [], '3H', 7.68, 7.51), ('m', [], '2H', 7.39, 7.39), ('m', [], '2H', 4.44, 4.44), ('t', ['7.1Hz'], '3H', 1.43, 1.43)] | 13 | 10 | 13 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)SCc2ccccc2)c1 | 14 | 14 | [0.1502309 0.63671875 0.24605834 0.71328126] | [0.14857395 0.73203131 0.84891508 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 8.61 (s, 1H), 8.23 (d, J = 1.8 Hz, 1H), 8.13 (d, J = 7.9 Hz, 1H), 7.52 (t, J = 7.8 Hz, 1H), 7.38 (d, J = 7.1 Hz, 2H), 7.32 (d, J = 6.2 Hz, 2H), 7.25 (m, 1H), 4.44-4.37 (m, 2H), 4.34 (s, 2H), 1.44-1.38 (m, 3H) | null | [('s', [], '1H', 8.61, 8.61), ('d', ['1.8Hz'], '1H', 8.23, 8.23), ('d', ['7.9Hz'], '1H', 8.13, 8.13), ('t', ['7.8Hz'], '1H', 7.52, 7.52), ('d', ['7.1Hz'], '2H', 7.38, 7.38), ('d', ['6.2Hz'], '2H', 7.32, 7.32), ('m', [], '1H', 7.25, 7.25), ('m', [], '2H', 4.44, 4.37), ('s', [], '2H', 4.34, 4.34), ('m', [], '3H', 1.44, 1... | 16 | 10 | 16 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)SCc2ccccc2)c1 | 14 | 14 | [0.1502309 0.63671875 0.24605834 0.71328126] | [0.14857395 0.73203131 0.84891508 0.90078126] | 13C NMR | 100 MHz | CDCl3 | 190.5, 165.5, 137.0, 134.1, 133.6, 131.2, 129.0, 128.7, 128.3, 127.4, 77.4, 77.0, 76.7, 61.4, 33.5, 14.3 | null | [(190.5, None, None), (165.5, None, None), (137.0, None, None), (134.1, None, None), (133.6, None, None), (131.2, None, None), (129.0, None, None), (128.7, None, None), (128.3, None, None), (127.4, None, None), (77.4, None, None), (77.0, None, None), (76.7, None, None), (61.4, None, None), (33.5, None, None), (14.3, No... | 17 | 15 | 16 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)SCCc2ccccc2)c1 | 15 | 15 | [0.15078323 0.08813477 0.27229351 0.1576172 ] | [0.14691699 0.17441407 0.84836274 0.31972658] | 1H NMR | 400 MHz | CDCl3 | 8.61 (s, 1H), 8.24 (d, J = 7.8 Hz, 1H), 8.13 (d, J = 3.8 Hz, 1H), 7.54 (t, J = 7.8 Hz, 1H), 7.36-7.21 (m, 5H), 4.42 (m, 2H), 3.43-3.23 (m, 2H), 3.08-2.91 (m, 2H), 1.42 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.61, 8.61), ('d', ['7.8Hz'], '1H', 8.24, 8.24), ('d', ['3.8Hz'], '1H', 8.13, 8.13), ('t', ['7.8Hz'], '1H', 7.54, 7.54), ('m', [], '5H', 7.36, 7.21), ('m', [], '2H', 4.42, 4.42), ('m', [], '2H', 3.43, 3.23), ('m', [], '2H', 3.08, 2.91), ('t', ['7.1Hz'], '3H', 1.42, 1.42)] | 18 | 11 | 18 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)SCCc2ccccc2)c1 | 15 | 15 | [0.15078323 0.08813477 0.27229351 0.1576172 ] | [0.14691699 0.17441407 0.84836274 0.31972658] | 13C NMR | 100 MHz | CDCl3 | 191.1, 165.6, 139.9, 137.4, 134.0, 131.1, 128.6, 128.2, 126.6, 77.3, 77.0, 76.7, 61.4, 35.8, 30.6, 14.3 | null | [(191.1, None, None), (165.6, None, None), (139.9, None, None), (137.4, None, None), (134.0, None, None), (131.1, None, None), (128.6, None, None), (128.2, None, None), (126.6, None, None), (77.3, None, None), (77.0, None, None), (76.7, None, None), (61.4, None, None), (35.8, None, None), (30.6, None, None), (14.3, Non... | 18 | 16 | 16 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)SC2CCCCC2)c1 | 15 | 15 | [0.15105939 0.34062503 0.26345641 0.41328126] | [0.1474693 0.43281251 0.84836274 0.6039063 ] | 1H NMR | 400 MHz | CDCl3 | 8.60 (s, 1H), 8.21 (s, 1H), 8.12 (d, J = 7.8 Hz, 1H), 7.52 (t, J = 7.8 Hz, 1H), 4.41 (m, 2H), 3.76 (m, 1H), 2.03 (m, 2H), 1.82-1.69 (m, 2H), 1.65 (m, 2H), 1.52 (m, 4H), 1.42 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.6, 8.6), ('s', [], '1H', 8.21, 8.21), ('d', ['7.8Hz'], '1H', 8.12, 8.12), ('t', ['7.8Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 4.41, 4.41), ('m', [], '1H', 3.76, 3.76), ('m', [], '2H', 2.03, 2.03), ('m', [], '2H', 1.82, 1.69), ('m', [], '2H', 1.65, 1.65), ('m', [], '4H', 1.52, 1.52), ('t', ['7.1Hz'], ... | 20 | 10 | 20 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)SCC)c1 | 15 | 15 | [0.15105939 0.62265631 0.27091271 0.70078131] | [0.1474693 0.71718751 0.84891508 0.83671878] | 1H NMR | 400 MHz | CDCl3 | 8.61 (s, 1H), 8.24 (d, J = 7.8 Hz, 1H), 8.13 (d, J = 8.0 Hz, 1H), 7.54 (t, J = 7.8 Hz, 1H), 4.42 (m, 2H), 3.11 (m, 2H), 1.42 (t, J = 7.1 Hz, 3H), 1.37 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 8.61, 8.61), ('d', ['7.8Hz'], '1H', 8.24, 8.24), ('d', ['8.0Hz'], '1H', 8.13, 8.13), ('t', ['7.8Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 4.42, 4.42), ('m', [], '2H', 3.11, 3.11), ('t', ['7.1Hz'], '3H', 1.42, 1.42), ('t', ['7.4Hz'], '3H', 1.37, 1.37)] | 14 | 8 | 14 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)O)c1 | 16 | 16 | [0.14995474 0.45781253 0.24605834 0.52109377] | [0.14802163 0.53593753 0.85167668 0.62968753] | 1H NMR | 400 MHz | CDCl3 | 8.78 (s, 1H), 8.31 (d, J = 7.8 Hz, 2H), 7.58 (t, J = 7.8 Hz, 1H), 4.43 (m, 2H), 1.43 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.78, 8.78), ('d', ['7.8Hz'], '2H', 8.31, 8.31), ('t', ['7.8Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 4.43, 4.43), ('t', ['7.1Hz'], '3H', 1.43, 1.43)] | 10 | 7 | 9 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)O)c1 | 16 | 16 | [0.14995474 0.45781253 0.24605834 0.52109377] | [0.14802163 0.53593753 0.85167668 0.62968753] | 13C NMR | 100 MHz | CDCl3 | 165.6, 134.6, 134.2, 131.2, 128.7, 77.3, 77.0, 76.7, 61.4, 14.3 | null | [(165.6, None, None), (134.6, None, None), (134.2, None, None), (131.2, None, None), (128.7, None, None), (77.3, None, None), (77.0, None, None), (76.7, None, None), (61.4, None, None), (14.3, None, None)] | 10 | 10 | 10 |
10.1039_c8qo00919h | CCOC(=O)c1ccc(C(=O)O)cc1 | 16 | 16 | [0.15050707 0.64687501 0.28223527 0.70625004] | [0.1474693 0.72421881 0.84891508 0.81640632] | 1H NMR | 400 MHz | CDCl3 | 8.17 (m, 4H), 4.42 (m, 2H), 1.43 (t, J = 7.1 Hz, 3H) | null | [('m', [], '4H', 8.17, 8.17), ('m', [], '2H', 4.42, 4.42), ('t', ['7.1Hz'], '3H', 1.43, 1.43)] | 10 | 5 | 9 |
10.1039_c8qo00919h | CCOC(=O)c1ccccc1-c1ccccc1C(=O)O | 17 | 17 | [0.15050707 0.46406251 0.29466246 0.53125004] | [0.1474693 0.54492191 0.84836274 0.66367193] | 1H NMR | 400 MHz | CDCl3 | 8.00 (m, 2H), 7.52 (m, 2H), 7.43 (t, J = 7.6 Hz, 2H), 7.18 (t, J = 7.4 Hz, 2H), 4.05 (m, 2H), 0.99 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.0, 8.0), ('m', [], '2H', 7.52, 7.52), ('t', ['7.6Hz'], '2H', 7.43, 7.43), ('t', ['7.4Hz'], '2H', 7.18, 7.18), ('m', [], '2H', 4.05, 4.05), ('t', ['7.1Hz'], '3H', 0.99, 0.99)] | 14 | 11 | 13 |
10.1039_c8qo00919h | CCOC(=O)c1ccccc1-c1ccccc1C(=O)O | 17 | 17 | [0.15050707 0.46406251 0.29466246 0.53125004] | [0.1474693 0.54492191 0.84836274 0.66367193] | 13C NMR | 100 MHz | CDCl3 | 170.8, 167.5, 143.6, 142.6, 131.8, 131.3, 130.2, 129.8, 128.8, 127.2, 77.3, 77.0, 76.7, 60.8, 13.6 | null | [(170.8, None, None), (167.5, None, None), (143.6, None, None), (142.6, None, None), (131.8, None, None), (131.3, None, None), (130.2, None, None), (129.8, None, None), (128.8, None, None), (127.2, None, None), (77.3, None, None), (77.0, None, None), (76.7, None, None), (60.8, None, None), (13.6, None, None)] | 16 | 16 | 15 |
10.1039_c8qo00919h | N(C)(Cc1ccccc1)C(C#CCOC(=O)c1cccc(C(=O)OCC)c1)CCC | 18 | 18 | [0.1502309 0.25312501 0.30294725 0.35351566] | [0.14857395 0.3681641 0.84891508 0.56640629] | 1H NMR | 400 MHz | CDCl3 | 8.75 (s, 1H), 8.26 (t, J = 7.5 Hz, 2H), 7.54 (t, J = 7.8 Hz, 1H), 7.40-7.09 (m, 5H), 5.04 (s, 2H), 4.41 (m, 2H), 3.67 (d, J = 13.2 Hz, 1H), 3.45 (m, 2H), 2.21 (s, 3H), 1.66 (m, 2H), 1.47 (m, 2H), 1.41 (t, J = 7.1 Hz, 3H), 0.90 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 8.75, 8.75), ('t', ['7.5Hz'], '2H', 8.26, 8.26), ('t', ['7.8Hz'], '1H', 7.54, 7.54), ('m', [], '5H', 7.4, 7.09), ('s', [], '2H', 5.04, 5.04), ('m', [], '2H', 4.41, 4.41), ('d', ['13.2Hz'], '1H', 3.67, 3.67), ('m', [], '2H', 3.45, 3.45), ('s', [], '3H', 2.21, 2.21), ('m', [], '2H', 1.66, 1.66), ('m', []... | 29 | 16 | 29 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)Nc2ccccc2)c1 | 19 | 19 | [0.15078323 0.09296876 0.26069481 0.17187502] | [0.14691699 0.18789064 0.84836274 0.33320313] | 1H NMR | 400 MHz | CDCl3 | 8.48 (s, 1H), 8.19 (d, J = 10.4 Hz, 1H), 8.10 (d, J = 9.2 Hz, 2H), 7.66 (d, J = 7.7 Hz, 2H), 7.55 (t, J = 7.8 Hz, 1H), 7.37 (t, J = 7.9 Hz, 2H), 7.16 (t, J = 7.4 Hz, 1H), 4.40 (m, 2H), 1.41 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.48, 8.48), ('d', ['10.4Hz'], '1H', 8.19, 8.19), ('d', ['9.2Hz'], '2H', 8.1, 8.1), ('d', ['7.7Hz'], '2H', 7.66, 7.66), ('t', ['7.8Hz'], '1H', 7.55, 7.55), ('t', ['7.9Hz'], '2H', 7.37, 7.37), ('t', ['7.4Hz'], '1H', 7.16, 7.16), ('m', [], '2H', 4.4, 4.4), ('t', ['7.1Hz'], '3H', 1.41, 1.41)] | 15 | 10 | 15 |
10.1039_c8qo00919h | CCOC(=O)c1cccc(C(=O)Nc2ccccc2)c1 | 19 | 19 | [0.15078323 0.09296876 0.26069481 0.17187502] | [0.14691699 0.18789064 0.84836274 0.33320313] | 13C NMR | 100 MHz | CDCl3 | 165.8, 164.8, 137.7, 135.2, 132.6, 131.9, 130.9, 129.0, 127.5, 124.8, 120.4, 77.3, 77.0, 76.7, 61.5, 14.3 | null | [(165.8, None, None), (164.8, None, None), (137.7, None, None), (135.2, None, None), (132.6, None, None), (131.9, None, None), (130.9, None, None), (129.0, None, None), (127.5, None, None), (124.8, None, None), (120.4, None, None), (77.3, None, None), (77.0, None, None), (76.7, None, None), (61.5, None, None), (14.3, N... | 16 | 14 | 16 |
10.1021_acscatal.8b04073 | CC(C)OC(=O)CBr | 1 | 1 | [0.48807446 0.33359377 0.60560668 0.37343752] | [0.11424633 0.40546876 0.8826287 0.70937502] | 1H NMR | 500 MHz | CDCl3 | 5.00 (m, 1H), 3.72 (s, 2H), 1.20 (d, J = 6.3 Hz, 6H) | none | [('m', [], '1H', 5.0, 5.0), ('s', [], '2H', 3.72, 3.72), ('d', ['6.3Hz'], '6H', 1.2, 1.2)] | 9 | 3 | 9 |
10.1021_acscatal.8b04073 | CC(C)OC(=O)CBr | 1 | 1 | [0.48807446 0.33359377 0.60560668 0.37343752] | [0.11424633 0.40546876 0.8826287 0.70937502] | 13C NMR | 125 MHz | CDCl3 | 166.7, 70.0, 26.4, 23.0, 21.5 | none | [(166.7, None, None), (70.0, None, None), (26.4, None, None), (23.0, None, None), (21.5, None, None)] | 5 | 4 | 5 |
10.1021_acscatal.8b04073 | CC(C)OC(=O)C=N | 1 | 2 | [0.63998164 0.78359377 0.72693021 0.84453128] | [0.11424633 0.09306641 0.8826287 0.42343752] | 1H NMR | 500 MHz | CDCl3 | 5.07 (m, 1H), 4.65 (bs, 1H), 1.21 (d, J = 6.5 Hz, 6H) | none | [('m', [], '1H', 5.07, 5.07), ('brs', [], '1H', 4.65, 4.65), ('d', ['6.5Hz'], '6H', 1.21, 1.21)] | 9 | 4 | 8 |
10.1021_acscatal.8b04073 | CC(C)OC(=O)C=N | 1 | 2 | [0.63998164 0.78359377 0.72693021 0.84453128] | [0.11424633 0.09306641 0.8826287 0.42343752] | 13C NMR | 125 MHz | CDCl3 | 165.5, 68.4, 46.3, 22.0 | none | [(165.5, None, None), (68.4, None, None), (46.3, None, None), (22.0, None, None)] | 5 | 4 | 4 |
10.1021_acscatal.8b04073 | C(Cl)(Cl)(Cl)COC(CNC(OC(C)(C)C)=O)=O | 2 | 2 | [0.56769302 0.54687504 0.76383274 0.63125005] | [0.11475184 0.66171881 0.88313423 0.88671883] | 1H NMR | 500 MHz | CDCl3 | 5.04 (bs, 1H), 4.75 (s, 1H), 4.03 (d, J = 6.0 Hz, 2H), 1.41 (s, 9H) | none | [('brs', [], '1H', 5.04, 5.04), ('s', [], '1H', 4.75, 4.75), ('d', ['6.0Hz'], '2H', 4.03, 4.03), ('s', [], '9H', 1.41, 1.41)] | 14 | 4 | 13 |
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