Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_d3sc03081d | [B-](F)(F)(F)O[P@+](C)(C)C | 3 | 3 | [0.15216403 0.12109376 0.25848553 0.20117189] | [0.14802163 0.23847657 0.84836274 0.33847658] | 31P NMR | 200 MHz | CDCl3 | 67.9 (m) | null | [(67.9, 'm', None)] | 1 | 1 | 1 |
10.1039_d3sc03081d | [B-](F)(F)(F)O[P@+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1 | 3 | 3 | [0.1516117 0.62382815 0.2504769 0.70351564] | [0.14857395 0.73125003 0.84836274 0.83125004] | 1H NMR | 500 MHz | CDCl3 | 7.77-7.70 (m, 9H), 7.60-7.56 (m, 6H) | null | [('m', [], '9H', 7.77, 7.7), ('m', [], '6H', 7.6, 7.56)] | 15 | 3 | 15 |
10.1039_d3sc03081d | [B-](F)(F)(F)O[P@+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1 | 3 | 3 | [0.1516117 0.62382815 0.2504769 0.70351564] | [0.14857395 0.73125003 0.84836274 0.83125004] | 13C NMR | 125 MHz | CDCl3 | 134.4 (d, J = 2.7 Hz), 133.2 (d, J = 11.7 Hz), 129.4 (d, J = 13.3 Hz), 124.9 (d, J = 111.6 Hz) | null | [(134.4, 'd', 2.7), (133.2, 'd', 11.7), (129.4, 'd', 13.3), (124.9, 'd', 111.6)] | 18 | 4 | 4 |
10.1039_d3sc03081d | [B-](F)(F)(F)O[P@+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1 | 3 | 3 | [0.1516117 0.62382815 0.2504769 0.70351564] | [0.14857395 0.73125003 0.84836274 0.83125004] | 11B NMR | 160 MHz | CDCl3 | -0.46 | null | [(-0.46, None, None)] | 1 | 1 | 1 |
10.1039_d3sc03081d | [B-](F)(F)(F)O[P@+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1 | 3 | 3 | [0.1516117 0.62382815 0.2504769 0.70351564] | [0.14857395 0.73125003 0.84836274 0.83125004] | 19F NMR | 470 MHz | CDCl3 | -144.1 (s, 3F) | null | [(-144.1, 's', None)] | 3 | 1 | 1 |
10.1039_d3sc03081d | [B-](F)(F)(F)O[P@+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1 | 3 | 3 | [0.1516117 0.62382815 0.2504769 0.70351564] | [0.14857395 0.73125003 0.84836274 0.83125004] | 31P NMR | 200 MHz | CDCl3 | 44.5 (s) | null | [(44.5, 's', None)] | 1 | 1 | 1 |
10.1039_d3sc03081d | c1ccc(COC2CCCCO2)cc1 | 4 | 4 | [0.15105939 0.08984376 0.33001091 0.16738283] | [0.1488501 0.17656251 0.16873361 0.18828126] | 1H NMR | 500 MHz | CDCl3 | 7.40-7.26 (m, 5H), 4.81 (d, J = 15 Hz, 1H), 4.73 (t, J = 4.4 Hz, 1H), 4.52 (d, J = 15 Hz, 1H), 3.97-3.91 (m, 1H), 3.59-3.54 (m, 1H), 1.93-1.84 (m, 1H), 1.79-1.52 (m, 5H) | null | [('m', [], '5H', 7.4, 7.26), ('d', ['15Hz'], '1H', 4.81, 4.81), ('t', ['4.4Hz'], '1H', 4.73, 4.73), ('d', ['15Hz'], '1H', 4.52, 4.52), ('m', [], '1H', 3.97, 3.91), ('m', [], '1H', 3.59, 3.54), ('m', [], '1H', 1.93, 1.84), ('m', [], '5H', 1.79, 1.52)] | 16 | 9 | 16 |
10.1039_d3sc03081d | c1ccc(COC2CCCCO2)cc1 | 4 | 4 | [0.15105939 0.08984376 0.33001091 0.16738283] | [0.1488501 0.17656251 0.16873361 0.18828126] | 13C NMR | 125 MHz | CDCl3 | 138.4, 128.5, 127.9, 127.6, 97.8, 68.9, 62.2, 30.7, 25.6, 19.5 | null | [(138.4, None, None), (128.5, None, None), (127.9, None, None), (127.6, None, None), (97.8, None, None), (68.9, None, None), (62.2, None, None), (30.7, None, None), (25.6, None, None), (19.5, None, None)] | 12 | 10 | 10 |
10.1039_d3sc03081d | Brc1ccc(COC2CCCCO2)cc1 | 4 | 4 | [0.1529925 0.32421875 0.37226336 0.40156251] | [0.1488501 0.41093753 0.17094289 0.42343752] | 1H NMR | 500 MHz | CDCl3 | 7.46 (d, J = 8.6 Hz, 2H), 7.24 (d, J = 8.4 Hz, 2H), 4.73 (d, J = 12.3 Hz, 1H), 4.69 (t, J = 3.5 Hz, 1H), 4.45 (d, J = 12.3Hz, 1H), 3.91-3.87 (m, 1H), 3.56-3.52 (m, 1H), 1.89-1.50 (m, 6H) | null | [('d', ['8.6Hz'], '2H', 7.46, 7.46), ('d', ['8.4Hz'], '2H', 7.24, 7.24), ('d', ['12.3Hz'], '1H', 4.73, 4.73), ('t', ['3.5Hz'], '1H', 4.69, 4.69), ('d', ['12.3Hz'], '1H', 4.45, 4.45), ('m', [], '1H', 3.91, 3.87), ('m', [], '1H', 3.56, 3.52), ('m', [], '6H', 1.89, 1.5)] | 15 | 8 | 15 |
10.1039_d3sc03081d | Brc1ccc(COC2CCCCO2)cc1 | 4 | 4 | [0.1529925 0.32421875 0.37226336 0.40156251] | [0.1488501 0.41093753 0.17094289 0.42343752] | 13C NMR | 125 MHz | CDCl3 | 137.4, 131.1, 129.5, 121.4, 97.9, 68.1, 62.2, 30.6, 25.5, 19.4 | null | [(137.4, None, None), (131.1, None, None), (129.5, None, None), (121.4, None, None), (97.9, None, None), (68.1, None, None), (62.2, None, None), (30.6, None, None), (25.5, None, None), (19.4, None, None)] | 12 | 10 | 10 |
10.1039_d3sc03081d | Ic1ccc(COC2CCCCO2)cc1 | 4 | 4 | [0.15188787 0.56015627 0.35458912 0.63984379] | [0.14912627 0.64765629 0.1695621 0.65859376] | 1H NMR | 500 MHz | CDCl3 | 7.68-7.65 (m, 2H), 7.11-7.09 (m, 2H), 4.71 (d, J = 12.3 Hz, 1H), 4.68 (t, J = 3.6 Hz, 1H), 4.45 (d, J = 12.4 Hz, 1H), 3.90-3.86 (m, 1H), 3.56-3.52 (m, 1H), 1.87-1.51 (m, 6H) | null | [('m', [], '2H', 7.68, 7.65), ('m', [], '2H', 7.11, 7.09), ('d', ['12.3Hz'], '1H', 4.71, 4.71), ('t', ['3.6Hz'], '1H', 4.68, 4.68), ('d', ['12.4Hz'], '1H', 4.45, 4.45), ('m', [], '1H', 3.9, 3.86), ('m', [], '1H', 3.56, 3.52), ('m', [], '6H', 1.87, 1.51)] | 15 | 8 | 15 |
10.1039_d3sc03081d | Ic1ccc(COC2CCCCO2)cc1 | 4 | 4 | [0.15188787 0.56015627 0.35458912 0.63984379] | [0.14912627 0.64765629 0.1695621 0.65859376] | 13C NMR | 125 MHz | CDCl3 | 138.1, 137.5, 129.7, 128.7, 97.9, 68.2, 62.3, 30.6, 25.5, 19.4 | null | [(138.1, None, None), (137.5, None, None), (129.7, None, None), (128.7, None, None), (97.9, None, None), (68.2, None, None), (62.3, None, None), (30.6, None, None), (25.5, None, None), (19.4, None, None)] | 12 | 10 | 10 |
10.1039_d3sc03081d | Clc1ccccc1COC1CCCCO1 | 5 | 5 | [0.15133554 0.08959962 0.33001091 0.16738283] | [0.14802163 0.19619142 0.84836274 0.31796877] | 1H NMR | 500 MHz | CDCl3 | 7.52 (d, J = 7.5 Hz, 1H), 7.34 (d, J = 7.8 Hz, 1H), 7.24 (dt, J = 25.7 Hz, 7.8 Hz, 2H) , 4.86 (d, J = 13.2 Hz, 1H), 4.77 (s, 1H), 4.60 (d, J = 13.2 Hz, 1H), 3.92 (t, J = 10.6 Hz, 1H), 3.57-3.55 (m, 1H), 1.90-1.55 (m, 6H) | null | [('d', ['7.5Hz'], '1H', 7.52, 7.52), ('d', ['7.8Hz'], '1H', 7.34, 7.34), ('dt', ['25.7Hz', '7.8Hz'], '2H', 7.24, 7.24), ('d', ['13.2Hz'], '1H', 4.86, 4.86), ('s', [], '1H', 4.77, 4.77), ('d', ['13.2Hz'], '1H', 4.6, 4.6), ('t', ['10.6Hz'], '1H', 3.92, 3.92), ('m', [], '1H', 3.57, 3.55), ('m', [], '6H', 1.9, 1.55)] | 15 | 10 | 15 |
10.1039_d3sc03081d | Clc1ccccc1COC1CCCCO1 | 5 | 5 | [0.15133554 0.08959962 0.33001091 0.16738283] | [0.14802163 0.19619142 0.84836274 0.31796877] | 13C NMR | 125 MHz | CDCl3 | 136.3, 133.0, 129.3, 129.0, 128.6, 126.8, 98.4, 66.4, 62.2, 30.6, 25.5, 19.4 | null | [(136.3, None, None), (133.0, None, None), (129.3, None, None), (129.0, None, None), (128.6, None, None), (126.8, None, None), (98.4, None, None), (66.4, None, None), (62.2, None, None), (30.6, None, None), (25.5, None, None), (19.4, None, None)] | 12 | 12 | 12 |
10.1039_d3sc03081d | [N+](c1ccc(COC2CCCCO2)cc1)(=O)[O-] | 5 | 5 | [0.15147363 0.3464844 0.38110047 0.42304688] | [0.14912627 0.43320315 0.16900977 0.44453126] | 1H NMR | 500 MHz | CDCl3 | 8.19 (d, J = 8.8 Hz, 2H), 7.52 (d, J = 8.8 Hz, 2H), 4.87 (d, J = 13.5 Hz, 1H), 4.72 (t, J = 3.5 Hz, 1H), 4.59 (d, J = 13.5 Hz, 1H), 3.89-3.85 (m, 1H), 3.57-3.53 (m, 1H), 1.89-1.53 (m, 6H) | null | [('d', ['8.8Hz'], '2H', 8.19, 8.19), ('d', ['8.8Hz'], '2H', 7.52, 7.52), ('d', ['13.5Hz'], '1H', 4.87, 4.87), ('t', ['3.5Hz'], '1H', 4.72, 4.72), ('d', ['13.5Hz'], '1H', 4.59, 4.59), ('m', [], '1H', 3.89, 3.85), ('m', [], '1H', 3.57, 3.53), ('m', [], '6H', 1.89, 1.53)] | 15 | 8 | 15 |
10.1039_d3sc03081d | [N+](c1ccc(COC2CCCCO2)cc1)(=O)[O-] | 5 | 5 | [0.15147363 0.3464844 0.38110047 0.42304688] | [0.14912627 0.43320315 0.16900977 0.44453126] | 13C NMR | 125 MHz | CDCl3 | 146.2, 127.9, 127.1, 123.7, 98.4, 67.7, 62.4, 30.5, 25.4, 19.4 | null | [(146.2, None, None), (127.9, None, None), (127.1, None, None), (123.7, None, None), (98.4, None, None), (67.7, None, None), (62.4, None, None), (30.5, None, None), (25.4, None, None), (19.4, None, None)] | 12 | 10 | 10 |
10.1039_d3sc03081d | Cc1ccc(COC2CCCCO2)cc1 | 5 | 5 | [0.15188787 0.5808594 0.37005408 0.6589844 ] | [0.14802163 0.68789064 0.84836274 0.78945314] | 1H NMR | 500 MHz | CDCl3 | 7.27(d, J = 8 Hz, 2H), 7.17 (d, J = 7.8 Hz, 2H), 4.76 (d, J = 11.8 Hz, 1H), 4.71 (t, J = 3.6 Hz, 1H), 4.48 (d, J = 11.8 Hz, 1H), 3.96-3.92 (m, 1H), 3.58-3.54 (m, 1H), 2.36 (s, 3H), 1.92-1.50 (m, 6H) | null | [('d', ['8Hz'], '2H', 7.27, 7.27), ('d', ['7.8Hz'], '2H', 7.17, 7.17), ('d', ['11.8Hz'], '1H', 4.76, 4.76), ('t', ['3.6Hz'], '1H', 4.71, 4.71), ('d', ['11.8Hz'], '1H', 4.48, 4.48), ('m', [], '1H', 3.96, 3.92), ('m', [], '1H', 3.58, 3.54), ('s', [], '3H', 2.36, 2.36), ('m', [], '6H', 1.92, 1.5)] | 18 | 9 | 18 |
10.1039_d3sc03081d | Cc1ccc(COC2CCCCO2)cc1 | 5 | 5 | [0.15188787 0.5808594 0.37005408 0.6589844 ] | [0.14802163 0.68789064 0.84836274 0.78945314] | 13C NMR | 125 MHz | CDCl3 | 137.3, 135.3, 129.1, 128.1, 97.6, 68.8, 62.2, 30.7, 25.6, 21.3, 19.5 | null | [(137.3, None, None), (135.3, None, None), (129.1, None, None), (128.1, None, None), (97.6, None, None), (68.8, None, None), (62.2, None, None), (30.7, None, None), (25.6, None, None), (21.3, None, None), (19.5, None, None)] | 13 | 11 | 11 |
10.1039_d3sc03081d | COc1ccc(COC2CCCCO2)cc1 | 6 | 6 | [0.15685874 0.0878418 0.3938038 0.16640626] | [0.14912627 0.17675783 0.17011441 0.19082033] | 1H NMR | 500 MHz | CDCl3 | 7.30 (d, J = 8.7 Hz, 2H), 6.88 (d, J = 8.7 Hz, 2H), 4.72 (d, J = 11.6 Hz, 1H), 4.69 (t, J = 3.6 Hz, 1H), 4.44 (d, J = 11.6 Hz, 1H), 3.95-3.90 (m, 1H), 3.8 (s, 3H), 3.55 (m, 1H), 1.88-1.50 (m, 6H) | null | [('d', ['8.7Hz'], '2H', 7.3, 7.3), ('d', ['8.7Hz'], '2H', 6.88, 6.88), ('d', ['11.6Hz'], '1H', 4.72, 4.72), ('t', ['3.6Hz'], '1H', 4.69, 4.69), ('d', ['11.6Hz'], '1H', 4.44, 4.44), ('m', [], '1H', 3.95, 3.9), ('s', [], '3H', 3.8, 3.8), ('m', [], '1H', 3.55, 3.55), ('m', [], '6H', 1.88, 1.5)] | 18 | 9 | 18 |
10.1039_d3sc03081d | COc1ccc(COC2CCCCO2)cc1 | 6 | 6 | [0.15685874 0.0878418 0.3938038 0.16640626] | [0.14912627 0.17675783 0.17011441 0.19082033] | 13C NMR | 125 MHz | CDCl3 | 159.2, 130.4, 129.6, 113.9, 97.6, 68.6, 62.3, 55.4, 30.7, 25.6, 19.5 | null | [(159.2, None, None), (130.4, None, None), (129.6, None, None), (113.9, None, None), (97.6, None, None), (68.6, None, None), (62.3, None, None), (55.4, None, None), (30.7, None, None), (25.6, None, None), (19.5, None, None)] | 13 | 11 | 11 |
10.1039_d3sc03081d | O(c1c(OC)cc(COC2CCCCO2)cc1OC)C | 6 | 6 | [0.15147363 0.32343751 0.38110047 0.42421876] | [0.1488501 0.43320315 0.17121905 0.4449219 ] | 1H NMR | 500 MHz | CDCl3 | 6.60 (d, J = 3.7 Hz, 2H), 4.72 (d, J = 11.9 Hz, 1H), 4.70 (t, J = 3.7 Hz, 1H), 4.43 (d, J = 10.7 Hz, 1H), 3.96-3.91 (m, 1H), 3.86 (s, 6H), 3.83 (s, 3H), 3.58-3.54 (m, 1H), 1.90-1.52 (m, 6H) | null | [('d', ['3.7Hz'], '2H', 6.6, 6.6), ('d', ['11.9Hz'], '1H', 4.72, 4.72), ('t', ['3.7Hz'], '1H', 4.7, 4.7), ('d', ['10.7Hz'], '1H', 4.43, 4.43), ('m', [], '1H', 3.96, 3.91), ('s', [], '6H', 3.86, 3.86), ('s', [], '3H', 3.83, 3.83), ('m', [], '1H', 3.58, 3.54), ('m', [], '6H', 1.9, 1.52)] | 22 | 9 | 22 |
10.1039_d3sc03081d | O(c1c(OC)cc(COC2CCCCO2)cc1OC)C | 6 | 6 | [0.15147363 0.32343751 0.38110047 0.42421876] | [0.1488501 0.43320315 0.17121905 0.4449219 ] | 13C NMR | 125 MHz | CDCl3 | 153.4, 137.4, 134.0, 105.0, 97.9, 69.2, 62.5, 61.0, 56.2, 30.8, 25.6, 19.7 | null | [(153.4, None, None), (137.4, None, None), (134.0, None, None), (105.0, None, None), (97.9, None, None), (69.2, None, None), (62.5, None, None), (61.0, None, None), (56.2, None, None), (30.8, None, None), (25.6, None, None), (19.7, None, None)] | 15 | 12 | 12 |
10.1039_d3sc03081d | c1ccc(OC2CCCCO2)cc1 | 6 | 6 | [0.15105939 0.58671878 0.30570885 0.63203129] | [0.14912627 0.64687501 0.16569586 0.65781256] | 1H NMR | 500 MHz | CDCl3 | 7.29 (t, J = 7.3 Hz, 2H), 7.07 (d, J = 7.9 Hz, 2H), 7.00 (t, J = 7.3 Hz, 1H), 5.43 (s, 1H), 3.93 (t, J = 11.3 Hz, 1H), 3.63-3.60 (m, 1H), 2.06-1.56 (m, 6H) | null | [('t', ['7.3Hz'], '2H', 7.29, 7.29), ('d', ['7.9Hz'], '2H', 7.07, 7.07), ('t', ['7.3Hz'], '1H', 7.0, 7.0), ('s', [], '1H', 5.43, 5.43), ('t', ['11.3Hz'], '1H', 3.93, 3.93), ('m', [], '1H', 3.63, 3.6), ('m', [], '6H', 2.06, 1.56)] | 14 | 8 | 14 |
10.1039_d3sc03081d | c1ccc(OC2CCCCO2)cc1 | 6 | 6 | [0.15105939 0.58671878 0.30570885 0.63203129] | [0.14912627 0.64687501 0.16569586 0.65781256] | 13C NMR | 125 MHz | CDCl3 | 157.2, 129.5, 121.7, 116.6, 96.4, 62.1, 30.5, 25.3, 18.9 | null | [(157.2, None, None), (129.5, None, None), (121.7, None, None), (116.6, None, None), (96.4, None, None), (62.1, None, None), (30.5, None, None), (25.3, None, None), (18.9, None, None)] | 11 | 9 | 9 |
10.1039_d3sc03081d | Fc1ccc(OC2CCCCO2)cc1 | 7 | 7 | [0.15244018 0.09448243 0.33719105 0.14257813] | [0.14871203 0.15488282 0.16528161 0.16875001] | 13C NMR | 125 MHz | CDCl3 | 157.9 (d, JCF = 237.5 Hz), 153.3 (d, JCF = 3.75 Hz), 117.9 (d, JCF = 7.5 Hz), 115.9 (d, JCF = 22.5 Hz), 97.2, 62.2, 30.5, 25.3, 18.9 | null | [(157.9, 'd', 237.5), (153.3, 'd', 3.75), (117.9, 'd', 7.5), (115.9, 'd', 22.5), (97.2, None, None), (62.2, None, None), (30.5, None, None), (25.3, None, None), (18.9, None, None)] | 11 | 9 | 9 |
10.1039_d3sc03081d | Fc1ccc(OC2CCCCO2)cc1 | 7 | 7 | [0.15244018 0.09448243 0.33719105 0.14257813] | [0.14871203 0.15488282 0.16528161 0.16875001] | 19F NMR | 470 MHz | CDCl3 | -122.9 (sept, JCF = 4.7 Hz) | null | [(-122.9, 'sept', 4.7)] | 1 | 1 | 1 |
10.1039_d3sc03081d | Ic1ccc(OC2CCCCO2)cc1 | 7 | 7 | [0.15354483 0.32851564 0.33001091 0.37695316] | [0.14857395 0.3902344 0.17121905 0.40195315] | 1H NMR | 500 MHz | CDCl3 | 7.55 (d, J = 7.8 Hz, 2H), 6.83 (d, J =7.8 Hz, 2H), 5.38 (s, 1H), 3.86 (t, J = 11.2 Hz, 1H), 3.60-3.58 (m, 1H), 2.00-1.58 (m, 6H) | null | [('d', ['7.8Hz'], '2H', 7.55, 7.55), ('d', ['7.8Hz'], '2H', 6.83, 6.83), ('s', [], '1H', 5.38, 5.38), ('t', ['11.2Hz'], '1H', 3.86, 3.86), ('m', [], '1H', 3.6, 3.58), ('m', [], '6H', 2.0, 1.58)] | 13 | 7 | 13 |
10.1039_d3sc03081d | Ic1ccc(OC2CCCCO2)cc1 | 7 | 7 | [0.15354483 0.32851564 0.33001091 0.37695316] | [0.14857395 0.3902344 0.17121905 0.40195315] | 13C NMR | 125 MHz | CDCl3 | 157.0, 138.4, 118.9, 96.4, 84.0, 62.1, 30.3, 25.2, 18.7 | null | [(157.0, None, None), (138.4, None, None), (118.9, None, None), (96.4, None, None), (84.0, None, None), (62.1, None, None), (30.3, None, None), (25.2, None, None), (18.7, None, None)] | 11 | 9 | 9 |
10.1039_d3sc03081d | Clc1ccccc1OC1CCCCO1 | 7 | 7 | [0.15133554 0.52109377 0.305985 0.59140627] | [0.14802163 0.62421879 0.84725811 0.74453126] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.35 (m, 1H), 7.19-7.18 (m, 2H), 6.95-6.89 (m, 1H), 5.50 (t, J = 2.9 Hz, 1H), 3.96-3.90 (m, 1H), 3.64-3.59 (m, 1H), 2.15-2.04 (m, 1H), 2.00-1.95 (m, 1H), 1.92-1.84 (m, 1H), 1.77-1.61 (m, 3H) | null | [('m', [], '1H', 7.37, 7.35), ('m', [], '2H', 7.19, 7.18), ('m', [], '1H', 6.95, 6.89), ('t', ['2.9Hz'], '1H', 5.5, 5.5), ('m', [], '1H', 3.96, 3.9), ('m', [], '1H', 3.64, 3.59), ('m', [], '1H', 2.15, 2.04), ('m', [], '1H', 2.0, 1.95), ('m', [], '1H', 1.92, 1.84), ('m', [], '3H', 1.77, 1.61)] | 13 | 9 | 13 |
10.1039_d3sc03081d | Clc1ccccc1OC1CCCCO1 | 7 | 7 | [0.15133554 0.52109377 0.305985 0.59140627] | [0.14802163 0.62421879 0.84725811 0.74453126] | 13C NMR | 100 MHz | CDCl3 | 152.7, 130.3, 127.7, 124.0, 122.5, 117.1, 96.9, 62.0, 30.3, 25.3, 18.9 | null | [(152.7, None, None), (130.3, None, None), (127.7, None, None), (124.0, None, None), (122.5, None, None), (117.1, None, None), (96.9, None, None), (62.0, None, None), (30.3, None, None), (25.3, None, None), (18.9, None, None)] | 11 | 11 | 11 |
10.1039_d3sc03081d | Brc1ccccc1OC1CCCCO1 | 8 | 8 | [0.15133554 0.09389649 0.30543268 0.16269532] | [0.14857395 0.17656251 0.17618992 0.18828126] | 1H NMR | 500 MHz | CDCl3 | 7.24 (d, J = 12.4 Hz, 1H), 7.13-7.12 (m, 2H), 6.98 (d, J =7.6 Hz, 1H), 5.40 (t, J = 2.8 Hz, 1H), 3.87 (td, J = 10.6 Hz, 2.8Hz, 1H), 3.63-3.59 (m, 1H), 1.99-1.57 (m, 6H) | null | [('d', ['12.4Hz'], '1H', 7.24, 7.24), ('m', [], '2H', 7.13, 7.12), ('d', ['7.6Hz'], '1H', 6.98, 6.98), ('t', ['2.8Hz'], '1H', 5.4, 5.4), ('td', ['10.6Hz', '2.8Hz'], '1H', 3.87, 3.87), ('m', [], '1H', 3.63, 3.59), ('m', [], '6H', 1.99, 1.57)] | 13 | 9 | 13 |
10.1039_d3sc03081d | Brc1ccccc1OC1CCCCO1 | 8 | 8 | [0.15133554 0.09389649 0.30543268 0.16269532] | [0.14857395 0.17656251 0.17618992 0.18828126] | 13C NMR | 125 MHz | CDCl3 | 158.0, 130.6, 124.8, 122.7, 120.0, 115.3, 96.9, 62.1, 30.3, 25.2, 18.7 | null | [(158.0, None, None), (130.6, None, None), (124.8, None, None), (122.7, None, None), (120.0, None, None), (115.3, None, None), (96.9, None, None), (62.1, None, None), (30.3, None, None), (25.2, None, None), (18.7, None, None)] | 11 | 11 | 11 |
10.1039_d3sc03081d | Cc1ccc(OC2CCCCO2)cc1 | 8 | 8 | [0.15244018 0.32871096 0.3507229 0.37714844] | [0.1488501 0.3902344 0.17066672 0.40195315] | 1H NMR | 500 MHz | CDCl3 | 7.08 (d, J = 8.3 Hz, 2H), 6.95 (d, J = 8.6 Hz, 2H), 5.37 (t, J = 3.3 Hz, 1H), 3.94-3.89 (m, 1H), 3.61-3.57 (m, 1H), 2.28 (s, 3H), 2.05-1.96 (m, 1H), 1.87-1.83 (m, 2H), 1.71-1.57 (m, 3H) | null | [('d', ['8.3Hz'], '2H', 7.08, 7.08), ('d', ['8.6Hz'], '2H', 6.95, 6.95), ('t', ['3.3Hz'], '1H', 5.37, 5.37), ('m', [], '1H', 3.94, 3.89), ('m', [], '1H', 3.61, 3.57), ('s', [], '3H', 2.28, 2.28), ('m', [], '1H', 2.05, 1.96), ('m', [], '2H', 1.87, 1.83), ('m', [], '3H', 1.71, 1.57)] | 16 | 8 | 16 |
10.1039_d3sc03081d | Cc1ccc(OC2CCCCO2)cc1 | 8 | 8 | [0.15244018 0.32871096 0.3507229 0.37714844] | [0.1488501 0.3902344 0.17066672 0.40195315] | 13C NMR | 125 MHz | CDCl3 | 155.0, 131.0, 130.0, 116.5, 96.7, 62.2, 30.6, 25.4, 20.7, 19.0 | null | [(155.0, None, None), (131.0, None, None), (130.0, None, None), (116.5, None, None), (96.7, None, None), (62.2, None, None), (30.6, None, None), (25.4, None, None), (20.7, None, None), (19.0, None, None)] | 12 | 10 | 10 |
10.1039_d3sc03081d | CC(C)(C)c1ccc(OC2CCCCO2)cc1 | 8 | 8 | [0.15133554 0.54296879 0.35458912 0.59140627] | [0.1488501 0.6039063 0.16928593 0.61640629] | 1H NMR | 500 MHz | CDCl3 | 7.31 (d, J = 8.7 Hz, 2H), 7.0 (d, J = 8.7 Hz, 2H), 5.41 (s, 1H), 3.95 (t, J = 9.9 Hz, 1H), 3.62-3.60 (m, 1H), 2.03-1.60 (m, 6H), 1.31 (s, 9H) | null | [('d', ['8.7Hz'], '2H', 7.31, 7.31), ('d', ['8.7Hz'], '2H', 7.0, 7.0), ('s', [], '1H', 5.41, 5.41), ('t', ['9.9Hz'], '1H', 3.95, 3.95), ('m', [], '1H', 3.62, 3.6), ('m', [], '6H', 2.03, 1.6), ('s', [], '9H', 1.31, 1.31)] | 22 | 8 | 22 |
10.1039_d3sc03081d | CC(C)(C)c1ccc(OC2CCCCO2)cc1 | 8 | 8 | [0.15133554 0.54296879 0.35458912 0.59140627] | [0.1488501 0.6039063 0.16928593 0.61640629] | 13C NMR | 125 MHz | CDCl3 | 154.9, 144.3, 126.3, 116.0, 96.5, 62.1, 34.2, 31.6, 30.6, 25.3, 19.0 | null | [(154.9, None, None), (144.3, None, None), (126.3, None, None), (116.0, None, None), (96.5, None, None), (62.1, None, None), (34.2, None, None), (31.6, None, None), (30.6, None, None), (25.3, None, None), (19.0, None, None)] | 15 | 11 | 11 |
10.1039_d3sc03081d | CC(C)(C)c1ccccc1OC1CCCCO1 | 9 | 9 | [0.15133554 0.09316407 0.30543268 0.16328126] | [0.1488501 0.17656251 0.17094289 0.19062501] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.29 (m, 1H), 7.21-7.14 (m, 2H), 6.94-6.90 (m, 1H), 5.49 (t, J = 2.9 Hz, 1H), 3.95-3.89 (m, 1H), 3.69-3.64 (m, 1H), 2.10-2.01 (m, 1H), 1.95-1.90 (m, 2H), 1.89-1.69 (m, 2H), 1.67-1.61 (m, 1H), 1.43 (s, 9H) | null | [('m', [], '1H', 7.31, 7.29), ('m', [], '2H', 7.21, 7.14), ('m', [], '1H', 6.94, 6.9), ('t', ['2.9Hz'], '1H', 5.49, 5.49), ('m', [], '1H', 3.95, 3.89), ('m', [], '1H', 3.69, 3.64), ('m', [], '1H', 2.1, 2.01), ('m', [], '2H', 1.95, 1.9), ('m', [], '2H', 1.89, 1.69), ('m', [], '1H', 1.67, 1.61), ('s', [], '9H', 1.43, 1.4... | 22 | 10 | 22 |
10.1039_d3sc03081d | CC(C)(C)c1ccccc1OC1CCCCO1 | 9 | 9 | [0.15133554 0.09316407 0.30543268 0.16328126] | [0.1488501 0.17656251 0.17094289 0.19062501] | 13C NMR | 100 MHz | CDCl3 | 156.2, 138.0, 127.3, 126.7, 121.0, 114.4, 96.2, 61.9, 35.0, 30.7, 30.1, 25.5, 19.1 | null | [(156.2, None, None), (138.0, None, None), (127.3, None, None), (126.7, None, None), (121.0, None, None), (114.4, None, None), (96.2, None, None), (61.9, None, None), (35.0, None, None), (30.7, None, None), (30.1, None, None), (25.5, None, None), (19.1, None, None)] | 15 | 13 | 13 |
10.1039_d3sc03081d | Cc1cc(C)cc(OC2CCCCO2)c1 | 9 | 9 | [0.15244018 0.34843753 0.35127521 0.42265628] | [0.14912627 0.43281251 0.17066672 0.44687502] | 1H NMR | 500 MHz | CDCl3 | 6.70 (s, 2H), 6.65 (s, 1H), 5.42 (t, J = 3.2 Hz, 1H), 3.94 (td, J = 9.8 Hz, 3.1 Hz, 1H), 3.63-3.60 (m, 1H), 2.30 (s, 6H), 2.04-1.56 (m, 6H) | null | [('s', [], '2H', 6.7, 6.7), ('s', [], '1H', 6.65, 6.65), ('t', ['3.2Hz'], '1H', 5.42, 5.42), ('td', ['9.8Hz', '3.1Hz'], '1H', 3.94, 3.94), ('m', [], '1H', 3.63, 3.6), ('s', [], '6H', 2.3, 2.3), ('m', [], '6H', 2.04, 1.56)] | 18 | 8 | 18 |
10.1039_d3sc03081d | Cc1cc(C)cc(OC2CCCCO2)c1 | 9 | 9 | [0.15244018 0.34843753 0.35127521 0.42265628] | [0.14912627 0.43281251 0.17066672 0.44687502] | 13C NMR | 125 MHz | CDCl3 | 157.2, 139.2, 123.5, 114.3, 96.3, 62.1, 30.6, 25.4, 21.5, 18.9 | null | [(157.2, None, None), (139.2, None, None), (123.5, None, None), (114.3, None, None), (96.3, None, None), (62.1, None, None), (30.6, None, None), (25.4, None, None), (21.5, None, None), (18.9, None, None)] | 13 | 10 | 10 |
10.1039_d3sc03081d | Cc1cc(C)c(C)c(OC2CCCCO2)c1 | 9 | 9 | [0.15271634 0.60546879 0.35099904 0.69921882] | [0.1488501 0.71093757 0.16873361 0.72265632] | 1H NMR | 500 MHz | CDCl3 | 6.80 (s, 1H), 6.66 (s, 1H), 5.40 (s, 1H), 3.92 (td, J = 9.9 Hz, 2.6 Hz, 1H), 3.64-3.60 (m, 1H), 2.28 (s, 3H), 2.25 (s, 3H), 2.16 (s, 3H), 2.06-2.01 (m, 1H), 1.90-1.88 (m, 2H), 1.74-1.61 (m, 3H) | null | [('s', [], '1H', 6.8, 6.8), ('s', [], '1H', 6.66, 6.66), ('s', [], '1H', 5.4, 5.4), ('td', ['9.9Hz', '2.6Hz'], '1H', 3.92, 3.92), ('m', [], '1H', 3.64, 3.6), ('s', [], '3H', 2.28, 2.28), ('s', [], '3H', 2.25, 2.25), ('s', [], '3H', 2.16, 2.16), ('m', [], '1H', 2.06, 2.01), ('m', [], '2H', 1.9, 1.88), ('m', [], '3H', 1.... | 20 | 10 | 20 |
10.1039_d3sc03081d | Cc1cc(C)c(C)c(OC2CCCCO2)c1 | 9 | 9 | [0.15271634 0.60546879 0.35099904 0.69921882] | [0.1488501 0.71093757 0.16873361 0.72265632] | 13C NMR | 125 MHz | CDCl3 | 154.9, 137.6, 135.6, 124.0, 122.7, 112.9, 96.4, 62.1, 30.8, 25.5, 21.4, 20.2, 19.1, 11.6 | null | [(154.9, None, None), (137.6, None, None), (135.6, None, None), (124.0, None, None), (122.7, None, None), (112.9, None, None), (96.4, None, None), (62.1, None, None), (30.8, None, None), (25.5, None, None), (21.4, None, None), (20.2, None, None), (19.1, None, None), (11.6, None, None)] | 14 | 14 | 14 |
10.1039_d3sc03081d | COc1ccc(OC2CCCCO2)cc1 | 10 | 10 | [0.15216403 0.09394532 0.3637024 0.14277344] | [0.14857395 0.15507814 0.16845745 0.16679689] | 1H NMR | 500 MHz | CDCl3 | 7.00 (d, J = 7.9 Hz, 2H), 6.82 (d, J = 7.9 Hz, 2H), 5.30 (s, 1H), 3.94 (t, J = 11.1 Hz, 1H), 3.76 (s, 3H), 3.60-3.58 (m, 1H), 2.00-1.55 (m, 6H) | null | [('d', ['7.9Hz'], '2H', 7.0, 7.0), ('d', ['7.9Hz'], '2H', 6.82, 6.82), ('s', [], '1H', 5.3, 5.3), ('t', ['11.1Hz'], '1H', 3.94, 3.94), ('s', [], '3H', 3.76, 3.76), ('m', [], '1H', 3.6, 3.58), ('m', [], '6H', 2.0, 1.55)] | 16 | 8 | 16 |
10.1039_d3sc03081d | COc1ccc(OC2CCCCO2)cc1 | 10 | 10 | [0.15216403 0.09394532 0.3637024 0.14277344] | [0.14857395 0.15507814 0.16845745 0.16679689] | 13C NMR | 125 MHz | CDCl3 | 154.6, 151.2, 117.9, 114.6, 97.4, 62.2, 55.7, 30.6, 25.3, 19.0 | null | [(154.6, None, None), (151.2, None, None), (117.9, None, None), (114.6, None, None), (97.4, None, None), (62.2, None, None), (55.7, None, None), (30.6, None, None), (25.3, None, None), (19.0, None, None)] | 12 | 10 | 10 |
10.1039_d3sc03081d | c1ccc(COc2ccc(OC3OCCCC3)cc2)cc1 | 10 | 10 | [0.1523021 0.35078126 0.35900769 0.39921878] | [0.14857395 0.41171877 0.16652433 0.42265628] | 1H NMR | 500 MHz | CDCl3 | 7.45 (d, J = 7.5 Hz, 2H), 7.40 (t, J = 7.3 Hz, 2H), 7.33 (t, J = 7.2 Hz, 1H), 7.02 (d, J = 9.0 Hz, 2H), 6.92 (d, J = 9.0 Hz, 2H), 5.32 (t, J = 3.1 Hz, 1H), 5.03 (s, 2H), 3.96 (td, J = 12.0 Hz, 2.9 Hz, 1H), 3.63-3.59 (m, 1H), 2.07-1.60 (m, 6H) | null | [('d', ['7.5Hz'], '2H', 7.45, 7.45), ('t', ['7.3Hz'], '2H', 7.4, 7.4), ('t', ['7.2Hz'], '1H', 7.33, 7.33), ('d', ['9.0Hz'], '2H', 7.02, 7.02), ('d', ['9.0Hz'], '2H', 6.92, 6.92), ('t', ['3.1Hz'], '1H', 5.32, 5.32), ('s', [], '2H', 5.03, 5.03), ('td', ['12.0Hz', '2.9Hz'], '1H', 3.96, 3.96), ('m', [], '1H', 3.63, 3.59), ... | 20 | 11 | 20 |
10.1039_d3sc03081d | c1ccc(COc2ccc(OC3OCCCC3)cc2)cc1 | 10 | 10 | [0.1523021 0.35078126 0.35900769 0.39921878] | [0.14857395 0.41171877 0.16652433 0.42265628] | 13C NMR | 125 MHz | CDCl3 | 153.8, 151.4, 137.4, 128.6, 128.0, 127.6, 117.8, 115.7, 97.4, 70.6, 62.2, 30.6, 25.4, 19.0 | null | [(153.8, None, None), (151.4, None, None), (137.4, None, None), (128.6, None, None), (128.0, None, None), (127.6, None, None), (117.8, None, None), (115.7, None, None), (97.4, None, None), (70.6, None, None), (62.2, None, None), (30.6, None, None), (25.4, None, None), (19.0, None, None)] | 18 | 14 | 14 |
10.1039_d3sc03081d | c1coc(COC2CCCCO2)c1 | 10 | 10 | [0.15133554 0.58515629 0.32807778 0.65468751] | [0.1488501 0.66796882 0.17094289 0.68046878] | 1H NMR | 500 MHz | CDCl3 | 7.41 (m, 1H), 6.33 (d, J = 2.5 Hz, 2H), 4.71 (m, 1H), 4.67 (d, J = 12.8 Hz, 1H), 4.49 (d, J = 12.8 Hz, 1H), 3.90 (t, J = 10.2 Hz, 1H), 3.55 (m, 1H), 1.87-1.80 (m, 1H), 1.74-1.69 (m, 1H), 1.63-1.59 (m, 2H), 1.54-1.52 (m, 2H) | null | [('m', [], '1H', 7.41, 7.41), ('d', ['2.5Hz'], '2H', 6.33, 6.33), ('m', [], '1H', 4.71, 4.71), ('d', ['12.8Hz'], '1H', 4.67, 4.67), ('d', ['12.8Hz'], '1H', 4.49, 4.49), ('t', ['10.2Hz'], '1H', 3.9, 3.9), ('m', [], '1H', 3.55, 3.55), ('m', [], '1H', 1.87, 1.8), ('m', [], '1H', 1.74, 1.69), ('m', [], '2H', 1.63, 1.59), (... | 14 | 9 | 14 |
10.1039_d3sc03081d | c1coc(COC2CCCCO2)c1 | 10 | 10 | [0.15133554 0.58515629 0.32807778 0.65468751] | [0.1488501 0.66796882 0.17094289 0.68046878] | 13C NMR | 125 MHz | CDCl3 | 151.9, 142.9, 110.4, 109.4, 97.4, 62.1, 60.7, 30.5, 25.5 | null | [(151.9, None, None), (142.9, None, None), (110.4, None, None), (109.4, None, None), (97.4, None, None), (62.1, None, None), (60.7, None, None), (30.5, None, None), (25.5, None, None)] | 10 | 10 | 9 |
10.1039_d3sc03081d | Clc1cc(COC2CCCCO2)ccn1 | 11 | 11 | [0.15188787 0.09042969 0.3739203 0.16640626] | [0.14857395 0.17656251 0.1695621 0.18828126] | 1H NMR | 400 MHz | CDCl3 | 8.36 (d, J = 2.1 Hz, 1H), 7.66 (dd, J = 8.2, 2.4 Hz, 1H), 7.30 (d, J = 8.1 Hz, 1H), 4.76 (d, J = 12.4 Hz, 1H), 4.67 (t, J = 3.4 Hz, 1H), 4.48 (d, J = 12.4 Hz, 1H), 3.88-3.82 (m, 1H), 3.56-3.51 (m, 1H), 1.87-1.70 (m, 2H), 1.66-1.52 (m, 4H) | null | [('d', ['2.1Hz'], '1H', 8.36, 8.36), ('dd', ['8.2Hz', '2.4Hz'], '1H', 7.66, 7.66), ('d', ['8.1Hz'], '1H', 7.3, 7.3), ('d', ['12.4Hz'], '1H', 4.76, 4.76), ('t', ['3.4Hz'], '1H', 4.67, 4.67), ('d', ['12.4Hz'], '1H', 4.48, 4.48), ('m', [], '1H', 3.88, 3.82), ('m', [], '1H', 3.56, 3.51), ('m', [], '2H', 1.87, 1.7), ('m', [... | 14 | 9 | 14 |
10.1039_d3sc03081d | Clc1cc(COC2CCCCO2)ccn1 | 11 | 11 | [0.15188787 0.09042969 0.3739203 0.16640626] | [0.14857395 0.17656251 0.1695621 0.18828126] | 13C NMR | 100 MHz | CDCl3 | 150.7, 149.1, 138.5, 132.9, 124.1, 98.3, 65.7, 62.4, 30.5, 25.4, 19.3 | null | [(150.7, None, None), (149.1, None, None), (138.5, None, None), (132.9, None, None), (124.1, None, None), (98.3, None, None), (65.7, None, None), (62.4, None, None), (30.5, None, None), (25.4, None, None), (19.3, None, None)] | 11 | 11 | 11 |
10.1039_d3sc03081d | c1ccc2c(c1)oc1c(OC3CCCCO3)cccc12 | 11 | 11 | [0.15078323 0.35234378 0.31040356 0.46015626] | [0.14857395 0.47578129 0.17398065 0.48671876] | 1H NMR | 400 MHz | CDCl3 | 7.92 (dd, J = 7.6, 0.5 Hz, 1H), 7.62 (d, J = 8.2 Hz, 1H), 7.59 (d, J = 4.4 Hz, 1H), 7.45 (td, J = 7.4, 1.3 Hz, 1H), 7.33 (td, J = 7.7, 0.8 Hz, 1H), 7.25 (d, J = 4.1 Hz, 2H), 5.74 (t, J = 3.1 Hz, 1H), 4.03 (td, J = 11.4, 3.0 Hz, 1H), 3.64 (dtd, J = 11.2, 3.8, 1.1 Hz, 1H), 2.22-2.05 (m, 2H), 2.01-1.93 (m, 1H), 1.79-1.63 ... | null | [('dd', ['7.6Hz', '0.5Hz'], '1H', 7.92, 7.92), ('d', ['8.2Hz'], '1H', 7.62, 7.62), ('d', ['4.4Hz'], '1H', 7.59, 7.59), ('td', ['7.4Hz', '1.3Hz'], '1H', 7.45, 7.45), ('td', ['7.7Hz', '0.8Hz'], '1H', 7.33, 7.33), ('d', ['4.1Hz'], '2H', 7.25, 7.25), ('t', ['3.1Hz'], '1H', 5.74, 5.74), ('td', ['11.4Hz', '3.0Hz'], '1H', 4.0... | 16 | 12 | 16 |
10.1039_d3sc03081d | c1ccc2c(c1)oc1c(OC3CCCCO3)cccc12 | 11 | 11 | [0.15078323 0.35234378 0.31040356 0.46015626] | [0.14857395 0.47578129 0.17398065 0.48671876] | 13C NMR | 100 MHz | CDCl3 | 156.3, 146.2, 142.7, 127.2, 126.2, 124.6, 123.5, 122.8, 120.8, 114.7, 114.0, 112.1, 97.5, 62.2, 30.4, 25.3, 18.7 | null | [(156.3, None, None), (146.2, None, None), (142.7, None, None), (127.2, None, None), (126.2, None, None), (124.6, None, None), (123.5, None, None), (122.8, None, None), (120.8, None, None), (114.7, None, None), (114.0, None, None), (112.1, None, None), (97.5, None, None), (62.2, None, None), (30.4, None, None), (25.3, ... | 17 | 17 | 17 |
10.1039_d3sc03081d | O(C1CCCCO1)CC | 11 | 11 | [0.15244018 0.67187507 0.25075305 0.71796879] | [0.14912627 0.73164067 0.17011441 0.7441407 ] | 1H NMR | 400 MHz | CDCl3 | 4.57 (dd, J = 2.7, 4.5 Hz, 1H), 3.89-3.83 (m, 1H), 3.81-3.77 (m, 1H), 3.51-3.40 (m, 2H), 1.88-1.76 (m, 1H), 1.74-1.66 (m, 1H), 1.60-1.48 (m, 4H), 1.21 (t, J = 7.0 Hz, 3H) | null | [('dd', ['2.7Hz', '4.5Hz'], '1H', 4.57, 4.57), ('m', [], '1H', 3.89, 3.83), ('m', [], '1H', 3.81, 3.77), ('m', [], '2H', 3.51, 3.4), ('m', [], '1H', 1.88, 1.76), ('m', [], '1H', 1.74, 1.66), ('m', [], '4H', 1.6, 1.48), ('t', ['7.0Hz'], '3H', 1.21, 1.21)] | 14 | 7 | 14 |
10.1039_d3sc03081d | O(C1CCCCO1)CC | 11 | 11 | [0.15244018 0.67187507 0.25075305 0.71796879] | [0.14912627 0.73164067 0.17011441 0.7441407 ] | 13C NMR | 100 MHz | CDCl3 | 98.8, 63.0, 62.6, 30.9, 25.6, 19.9, 15.3 | null | [(98.8, None, None), (63.0, None, None), (62.6, None, None), (30.9, None, None), (25.6, None, None), (19.9, None, None), (15.3, None, None)] | 7 | 7 | 7 |
10.1039_d3sc03081d | CCCCOC1CCCCO1 | 12 | 12 | [0.1529925 0.09462891 0.27671208 0.13994142] | [0.1488501 0.1551758 0.16845745 0.16884767] | 1H NMR | 400 MHz | CDCl3 | 4.56 (t, J = 2.6 Hz, 1H), 3.88-3.83 (m, 1H), 3.72 (dt, J = 9.6 Hz, 6.8 Hz, 1H), 3.51-3.46 (m, 1H), 3.37 (dt, J = 9.6 Hz, 6.8 Hz, 1H), 1.85-1.77 (m, 1H), 1.73-1.67 (m, 1H), 1.60-1.47 (m, 6H), 1.42-1.33 (m, 2H), 0.91 (t, J = 7.4 Hz, 3H) | null | [('t', ['2.6Hz'], '1H', 4.56, 4.56), ('m', [], '1H', 3.88, 3.83), ('dt', ['9.6Hz', '6.8Hz'], '1H', 3.72, 3.72), ('m', [], '1H', 3.51, 3.46), ('dt', ['9.6Hz', '6.8Hz'], '1H', 3.37, 3.37), ('m', [], '1H', 1.85, 1.77), ('m', [], '1H', 1.73, 1.67), ('m', [], '6H', 1.6, 1.47), ('m', [], '2H', 1.42, 1.33), ('t', ['7.4Hz'], '... | 18 | 9 | 18 |
10.1039_d3sc03081d | CCCCOC1CCCCO1 | 12 | 12 | [0.1529925 0.09462891 0.27671208 0.13994142] | [0.1488501 0.1551758 0.16845745 0.16884767] | 13C NMR | 100 MHz | CDCl3 | 98.9, 67.5, 62.4, 32.0, 30.9, 25.6, 19.8, 19.6, 14.0 | null | [(98.9, None, None), (67.5, None, None), (62.4, None, None), (32.0, None, None), (30.9, None, None), (25.6, None, None), (19.8, None, None), (19.6, None, None), (14.0, None, None)] | 9 | 9 | 9 |
10.1039_d3sc03081d | C1CCCC(OC2CCCCO2)CC1 | 12 | 12 | [0.15050707 0.3277344 0.31233668 0.37695316] | [0.1488501 0.38984376 0.16900977 0.40195315] | 13C NMR | 125 MHz | CDCl3 | 96.9, 76.8, 62.9, 35.8, 33.4, 31.5, 28.4, 28.2, 25.7, 23.3, 23.0, 20.2 | null | [(96.9, None, None), (76.8, None, None), (62.9, None, None), (35.8, None, None), (33.4, None, None), (31.5, None, None), (28.4, None, None), (28.2, None, None), (25.7, None, None), (23.3, None, None), (23.0, None, None), (20.2, None, None)] | 12 | 9 | 12 |
10.1039_d3sc03081d | C=CCCOC1CCCCO1 | 12 | 12 | [0.15105939 0.54335939 0.30101414 0.58945315] | [0.14898819 0.6039063 0.17964192 0.61562501] | 1H NMR | 500 MHz | CDCl3 | 5.88-5.80 (m, 1H), 5.10 (d, J = 17.2 Hz, 1H), 5.03 (d, J = 10.3 Hz, 1H), 4.59 (t, J = 3.5 Hz, 1H), 3.86 (t, J = 9.3 Hz, 1H), 3.78 (q, J = 7.1 Hz, 1H), 3.52-3.43 (m, 2H), 5.10 (q, J = 17 Hz, 2H), 1.85-1.79 (m, 1H), 1.74-1.68 (m, 1H), 1.61-1.50 (m, 4H) | null | [('m', [], '1H', 5.88, 5.8), ('d', ['17.2Hz'], '1H', 5.1, 5.1), ('d', ['10.3Hz'], '1H', 5.03, 5.03), ('t', ['3.5Hz'], '1H', 4.59, 4.59), ('t', ['9.3Hz'], '1H', 3.86, 3.86), ('q', ['7.1Hz'], '1H', 3.78, 3.78), ('m', [], '2H', 3.52, 3.43), ('q', ['17Hz'], '2H', 5.1, 5.1), ('m', [], '1H', 1.85, 1.79), ('m', [], '1H', 1.74... | 16 | 9 | 16 |
10.1039_d3sc03081d | C=CCCOC1CCCCO1 | 12 | 12 | [0.15105939 0.54335939 0.30101414 0.58945315] | [0.14898819 0.6039063 0.17964192 0.61562501] | 13C NMR | 125 MHz | CDCl3 | 135.4, 116.4, 98.9, 66.9, 62.4, 34.3, 30.8, 25.6, 19.7 | null | [(135.4, None, None), (116.4, None, None), (98.9, None, None), (66.9, None, None), (62.4, None, None), (34.3, None, None), (30.8, None, None), (25.6, None, None), (19.7, None, None)] | 9 | 9 | 9 |
10.1039_d3sc03081d | C#CCCOC1CCCCO1 | 13 | 13 | [0.15078323 0.33203125 0.305985 0.39453129] | [0.14857395 0.41210941 0.17895152 0.42304688] | 1H NMR | 500 MHz | CDCl3 | 4.64 (t, J = 3.4 Hz, 1H), 3.89-3.80 (m, 2H), 3.58-3.48 (m, 2H), 2.48 (td, J = 7 Hz, 2.5 Hz, 2H), 1.97 (t, J = 2.4 Hz, 1H), 1.85-1.50 (m, 6H) | null | [('t', ['3.4Hz'], '1H', 4.64, 4.64), ('m', [], '2H', 3.89, 3.8), ('m', [], '2H', 3.58, 3.48), ('td', ['7Hz', '2.5Hz'], '2H', 2.48, 2.48), ('t', ['2.4Hz'], '1H', 1.97, 1.97), ('m', [], '6H', 1.85, 1.5)] | 14 | 8 | 14 |
10.1039_d3sc03081d | C#CCCOC1CCCCO1 | 13 | 13 | [0.15078323 0.33203125 0.305985 0.39453129] | [0.14857395 0.41210941 0.17895152 0.42304688] | 13C NMR | 125 MHz | CDCl3 | 98.9, 81.6, 69.3, 65.6, 62.3, 30.6, 25.5, 20.1, 19.5 | null | [(98.9, None, None), (81.6, None, None), (69.3, None, None), (65.6, None, None), (62.3, None, None), (30.6, None, None), (25.5, None, None), (20.1, None, None), (19.5, None, None)] | 9 | 9 | 9 |
10.1039_d3sc03081d | c1ccc(COC2CCCO2)cc1 | 13 | 13 | [0.15105939 0.58515629 0.32918243 0.65468751] | [0.14912627 0.66796882 0.16900977 0.68046878] | 1H NMR | 500 MHz | CDCl3 | 7.38 (m, 4H), 7.26 (m, 1H), 5.23 (d, J = 4.4 Hz, 1H), 4.73 (d, J = 11.9 Hz, 1H), 4.49 (d, J = 11.9 Hz, 1H), 3.99-3.89 (m, 2H), 2.09-1.82 (m, 4H) | null | [('m', [], '4H', 7.38, 7.38), ('m', [], '1H', 7.26, 7.26), ('d', ['4.4Hz'], '1H', 5.23, 5.23), ('d', ['11.9Hz'], '1H', 4.73, 4.73), ('d', ['11.9Hz'], '1H', 4.49, 4.49), ('m', [], '2H', 3.99, 3.89), ('m', [], '4H', 2.09, 1.82)] | 14 | 8 | 14 |
10.1039_d3sc03081d | c1ccc(COC2CCCO2)cc1 | 13 | 13 | [0.15105939 0.58515629 0.32918243 0.65468751] | [0.14912627 0.66796882 0.16900977 0.68046878] | 13C NMR | 125 MHz | CDCl3 | 138.4, 128.5, 128.0, 127.6, 103.2, 68.9, 67.1, 32.4, 23.6 | null | [(138.4, None, None), (128.5, None, None), (128.0, None, None), (127.6, None, None), (103.2, None, None), (68.9, None, None), (67.1, None, None), (32.4, None, None), (23.6, None, None)] | 11 | 9 | 9 |
10.1039_d3sc03081d | Brc1ccc(COC2CCCO2)cc1 | 14 | 14 | [0.15216403 0.09003907 0.36315008 0.16640626] | [0.14912627 0.1966797 0.84946742 0.29746096] | 1H NMR | 500 MHz | CDCl3 | 7.45 (d, J = 7.6 Hz, 2H), 7.21 (d, J = 7.7 Hz, 2H), 5.19 (s, 1H), 4.65 (d, J = 12.2 Hz, 1H), 4.45 (d, J = 12.1 Hz, 1H), 3.91 (sext, J = 7.2 Hz, 2H), 2.05-1.81 (m, 4H) | null | [('d', ['7.6Hz'], '2H', 7.45, 7.45), ('d', ['7.7Hz'], '2H', 7.21, 7.21), ('s', [], '1H', 5.19, 5.19), ('d', ['12.2Hz'], '1H', 4.65, 4.65), ('d', ['12.1Hz'], '1H', 4.45, 4.45), ('hex', ['7.2Hz'], '2H', 3.91, 3.91), ('m', [], '4H', 2.05, 1.81)] | 13 | 7 | 13 |
10.1039_d3sc03081d | Brc1ccc(COC2CCCO2)cc1 | 14 | 14 | [0.15216403 0.09003907 0.36315008 0.16640626] | [0.14912627 0.1966797 0.84946742 0.29746096] | 13C NMR | 125 MHz | CDCl3 | 137.5, 131.5, 129.5, 121.4, 103.3, 68.1, 67.2, 32.5, 23.5 | null | [(137.5, None, None), (131.5, None, None), (129.5, None, None), (121.4, None, None), (103.3, None, None), (68.1, None, None), (67.2, None, None), (32.5, None, None), (23.5, None, None)] | 11 | 9 | 9 |
10.1039_d3sc03081d | Ic1ccc(COC2CCCO2)cc1 | 14 | 14 | [0.1529925 0.32539063 0.34188579 0.4011719 ] | [0.1488501 0.41171877 0.16900977 0.42343752] | 1H NMR | 500 MHz | CDCl3 | 7.66 (d, J = 7.5 Hz, 2H), 7.08 (d, J = 7.6 Hz, 2H), 5.19 (s, 1H), 4.64 (d, J = 12.2 Hz, 1H), 4.41 (d, J = 12.2 Hz, 1H), 3.91 (sext, J = 7.3 Hz, 2H), 2.05-1.80 (m, 4H) | null | [('d', ['7.5Hz'], '2H', 7.66, 7.66), ('d', ['7.6Hz'], '2H', 7.08, 7.08), ('s', [], '1H', 5.19, 5.19), ('d', ['12.2Hz'], '1H', 4.64, 4.64), ('d', ['12.2Hz'], '1H', 4.41, 4.41), ('hex', ['7.3Hz'], '2H', 3.91, 3.91), ('m', [], '4H', 2.05, 1.8)] | 13 | 7 | 13 |
10.1039_d3sc03081d | Ic1ccc(COC2CCCO2)cc1 | 14 | 14 | [0.1529925 0.32539063 0.34188579 0.4011719 ] | [0.1488501 0.41171877 0.16900977 0.42343752] | 13C NMR | 125 MHz | CDCl3 | 138.2, 137.5, 129.8, 103.3, 93.0, 68.1, 67.2, 32.4, 23.5 | null | [(138.2, None, None), (137.5, None, None), (129.8, None, None), (103.3, None, None), (93.0, None, None), (68.1, None, None), (67.2, None, None), (32.4, None, None), (23.5, None, None)] | 11 | 9 | 9 |
10.1039_d3sc03081d | Clc1ccccc1COC1CCCO1 | 14 | 14 | [0.15105939 0.56289064 0.32890626 0.63320314] | [0.14912627 0.64726565 0.17121905 0.65820312] | 1H NMR | 500 MHz | CDCl3 | 7.46 (d, J = 7.4 Hz, 1H), 7.34 (d, J = 7.5 Hz, 1H), 7.28-7.19 (m, 2H), 5.26 (d, J = 4.1 Hz, 1H), 4.80 (d, J = 13.0 Hz, 1H), 4.57 (d, J = 13.0 Hz, 1H), 3.94 (dq, J = 5.1 Hz, 7 Hz, 2H), 2.08-1.85 (m, 4H) | null | [('d', ['7.4Hz'], '1H', 7.46, 7.46), ('d', ['7.5Hz'], '1H', 7.34, 7.34), ('m', [], '2H', 7.28, 7.19), ('d', ['4.1Hz'], '1H', 5.26, 5.26), ('d', ['13.0Hz'], '1H', 4.8, 4.8), ('d', ['13.0Hz'], '1H', 4.57, 4.57), ('dq', ['5.1Hz', '7Hz'], '2H', 3.94, 3.94), ('m', [], '4H', 2.08, 1.85)] | 13 | 9 | 13 |
10.1039_d3sc03081d | Clc1ccccc1COC1CCCO1 | 14 | 14 | [0.15105939 0.56289064 0.32890626 0.63320314] | [0.14912627 0.64726565 0.17121905 0.65820312] | 13C NMR | 125 MHz | CDCl3 | 136.3, 133.2, 129.4, 129.3, 128.7, 126.8, 103.7, 67.3, 66.2, 32.5, 23.5 | null | [(136.3, None, None), (133.2, None, None), (129.4, None, None), (129.3, None, None), (128.7, None, None), (126.8, None, None), (103.7, None, None), (67.3, None, None), (66.2, None, None), (32.5, None, None), (23.5, None, None)] | 11 | 11 | 11 |
10.1039_d3sc03081d | O=[N+]([O-])c1ccc(COC2CCCO2)cc1 | 15 | 15 | [0.1523021 0.08999024 0.38330975 0.16621094] | [0.14926434 0.17695313 0.16831937 0.18828126] | 1H NMR | 500 MHz | CDCl3 | 8.17(d, J = 7.9 Hz, 2H), 7.48 (d, J = 7.9Hz, 2H), 5.21 (s, 1H), 4.79 (d, J = 13.5 Hz, 1H), 4.56 (d, J = 13.4 Hz, 1H), 3.91 (sext, J = 7.5 Hz, 2H), 2.07-1.87 (m, 4H) | null | [('d', ['7.9Hz'], '2H', 8.17, 8.17), ('d', ['7.9Hz'], '2H', 7.48, 7.48), ('s', [], '1H', 5.21, 5.21), ('d', ['13.5Hz'], '1H', 4.79, 4.79), ('d', ['13.4Hz'], '1H', 4.56, 4.56), ('hex', ['7.5Hz'], '2H', 3.91, 3.91), ('m', [], '4H', 2.07, 1.87)] | 13 | 7 | 13 |
10.1039_d3sc03081d | O=[N+]([O-])c1ccc(COC2CCCO2)cc1 | 15 | 15 | [0.1523021 0.08999024 0.38330975 0.16621094] | [0.14926434 0.17695313 0.16831937 0.18828126] | 13C NMR | 125 MHz | CDCl3 | 147.3, 146.4, 127.9, 123.6, 103.8, 67.6, 67.4, 32.5, 23.5 | null | [(147.3, None, None), (146.4, None, None), (127.9, None, None), (123.6, None, None), (103.8, None, None), (67.6, None, None), (67.4, None, None), (32.5, None, None), (23.5, None, None)] | 11 | 9 | 9 |
10.1039_d3sc03081d | Cc1ccc(COC2CCCO2)cc1 | 15 | 15 | [0.15244018 0.37109379 0.36950176 0.44140629] | [0.14912627 0.45390628 0.16845745 0.46640627] | 1H NMR | 500 MHz | CDCl3 | 7.25 (d, J = 7.6 Hz, 2H), 7.16 (d, J = 7.7 Hz, 2H), 5.22 (s, 1H), 4.69 (d, J = 11.7 Hz, 1H), 4.45 (d, J = 11.6 Hz, 1H), 3.91 (dq, J = 26.1 Hz, 7.2 Hz, 2H), 2.35 (s, 3H), 2.08-1.81 (m, 4H) | null | [('d', ['7.6Hz'], '2H', 7.25, 7.25), ('d', ['7.7Hz'], '2H', 7.16, 7.16), ('s', [], '1H', 5.22, 5.22), ('d', ['11.7Hz'], '1H', 4.69, 4.69), ('d', ['11.6Hz'], '1H', 4.45, 4.45), ('dq', ['26.1Hz', '7.2Hz'], '2H', 3.91, 3.91), ('s', [], '3H', 2.35, 2.35), ('m', [], '4H', 2.08, 1.81)] | 16 | 8 | 16 |
10.1039_d3sc03081d | Cc1ccc(COC2CCCO2)cc1 | 15 | 15 | [0.15244018 0.37109379 0.36950176 0.44140629] | [0.14912627 0.45390628 0.16845745 0.46640627] | 13C NMR | 125 MHz | CDCl3 | 137.3, 135.3, 129.1, 128.1, 103.0, 68.7, 67.1, 32.4, 23.6, 21.2 | null | [(137.3, None, None), (135.3, None, None), (129.1, None, None), (128.1, None, None), (103.0, None, None), (68.7, None, None), (67.1, None, None), (32.4, None, None), (23.6, None, None), (21.2, None, None)] | 12 | 10 | 10 |
10.1039_d3sc03081d | COc1ccc(COC2CCCO2)cc1 | 15 | 15 | [0.15244018 0.60703127 0.38275741 0.67578132] | [0.14940243 0.68984376 0.16983825 0.70390628] | 1H NMR | 500 MHz | CDCl3 | 7.27 (d, J = 8.2 Hz, 2H), 6.88 (d, J = 7.6 Hz, 2H), 5.20 (s, 1H), 4.65 (d, J = 11.4 Hz, 1H), 4.41 (d, J = 11.4 Hz, 1H), 3.92 (sept, J = 7.3 Hz, 2H), 3.8 (s, 3H), 2.07-1.80 (m, 4H) | null | [('d', ['8.2Hz'], '2H', 7.27, 7.27), ('d', ['7.6Hz'], '2H', 6.88, 6.88), ('s', [], '1H', 5.2, 5.2), ('d', ['11.4Hz'], '1H', 4.65, 4.65), ('d', ['11.4Hz'], '1H', 4.41, 4.41), ('hept', ['7.3Hz'], '2H', 3.92, 3.92), ('s', [], '3H', 3.8, 3.8), ('m', [], '4H', 2.07, 1.8)] | 16 | 8 | 16 |
10.1039_d3sc03081d | COc1ccc(COC2CCCO2)cc1 | 15 | 15 | [0.15244018 0.60703127 0.38275741 0.67578132] | [0.14940243 0.68984376 0.16983825 0.70390628] | 13C NMR | 125 MHz | CDCl3 | 159.2, 130.5, 129.6, 113.8, 102.9, 68.5, 67.1, 55.4, 32.4, 23.6 | null | [(159.2, None, None), (130.5, None, None), (129.6, None, None), (113.8, None, None), (102.9, None, None), (68.5, None, None), (67.1, None, None), (55.4, None, None), (32.4, None, None), (23.6, None, None)] | 12 | 10 | 10 |
10.1039_d3sc03081d | O(c1c(OC)cc(COC2CCCO2)cc1OC)C | 16 | 16 | [0.15188787 0.09472657 0.3822051 0.18300783] | [0.14912627 0.19785157 0.17066672 0.20957032] | 1H NMR | 500 MHz | CDCl3 | 6.5 (s, 2H), 5.22 (t, J = 3.2 Hz, 1H), 4.63 (d, J = 11.7 Hz, 1H), 4.40 (d, J = 11.7 Hz, 1H), 3.98-3.89 (m, 2H), 3.86 (s, 6H), 3.82 (s, 3H), 2.07-1.82 (m, 4H) | null | [('s', [], '2H', 6.5, 6.5), ('t', ['3.2Hz'], '1H', 5.22, 5.22), ('d', ['11.7Hz'], '1H', 4.63, 4.63), ('d', ['11.7Hz'], '1H', 4.4, 4.4), ('m', [], '2H', 3.98, 3.89), ('s', [], '6H', 3.86, 3.86), ('s', [], '3H', 3.82, 3.82), ('m', [], '4H', 2.07, 1.82)] | 20 | 8 | 20 |
10.1039_d3sc03081d | O(c1c(OC)cc(COC2CCCO2)cc1OC)C | 16 | 16 | [0.15188787 0.09472657 0.3822051 0.18300783] | [0.14912627 0.19785157 0.17066672 0.20957032] | 13C NMR | 125 MHz | CDCl3 | 153.4, 137.4, 134.0, 105.0, 103.2, 69.2, 67.2, 60.9, 56.2, 32.5, 23.6 | null | [(153.4, None, None), (137.4, None, None), (134.0, None, None), (105.0, None, None), (103.2, None, None), (69.2, None, None), (67.2, None, None), (60.9, None, None), (56.2, None, None), (32.5, None, None), (23.6, None, None)] | 14 | 11 | 11 |
10.1039_d3sc03081d | c1ccc(OC2CCCO2)cc1 | 16 | 16 | [0.15133554 0.37265627 0.29438629 0.41796879] | [0.14857395 0.4527344 0.84836274 0.5542969 ] | 1H NMR | 500 MHz | CDCl3 | 7.28 (t, J = 7.6 Hz, 2H), 7.03 (d, J = 7.9 Hz, 2H), 6.98 (t, J = 7.4 Hz, 1H), 5.81 (d, J = 4.7 Hz, 1H), 4.07-4.03 (m, 1H), 3.97-3.93 (m, 1H), 2.21-2.10 (m, 3H), 1.99-1.90 (m, 1H) | null | [('t', ['7.6Hz'], '2H', 7.28, 7.28), ('d', ['7.9Hz'], '2H', 7.03, 7.03), ('t', ['7.4Hz'], '1H', 6.98, 6.98), ('d', ['4.7Hz'], '1H', 5.81, 5.81), ('m', [], '1H', 4.07, 4.03), ('m', [], '1H', 3.97, 3.93), ('m', [], '3H', 2.21, 2.1), ('m', [], '1H', 1.99, 1.9)] | 12 | 7 | 12 |
10.1039_d3sc03081d | c1ccc(OC2CCCO2)cc1 | 16 | 16 | [0.15133554 0.37265627 0.29438629 0.41796879] | [0.14857395 0.4527344 0.84836274 0.5542969 ] | 13C NMR | 125 MHz | CDCl3 | 157.3, 129.5, 121.6, 116.6, 102.4, 68.2, 32.8, 23.6 | null | [(157.3, None, None), (129.5, None, None), (121.6, None, None), (116.6, None, None), (102.4, None, None), (68.2, None, None), (32.8, None, None), (23.6, None, None)] | 10 | 8 | 8 |
10.1039_d3sc03081d | Fc1ccc(OC2CCCO2)cc1 | 16 | 16 | [0.15244018 0.58515629 0.32559235 0.63437506] | [0.1474693 0.66640626 0.84891508 0.78984378] | 1H NMR | 500 MHz | CDCl3 | 6.99-6.94 (m, 4H), 4.76 (d, J = 4.8 Hz, 1H), 4.07-4.02 (m, 1H), 3.97-3.92 (m, 1H), 2.21-2.06 (m, 3H), 1.99-1.89 (m, 1H) | null | [('m', [], '4H', 6.99, 6.94), ('d', ['4.8Hz'], '1H', 4.76, 4.76), ('m', [], '1H', 4.07, 4.02), ('m', [], '1H', 3.97, 3.92), ('m', [], '3H', 2.21, 2.06), ('m', [], '1H', 1.99, 1.89)] | 11 | 6 | 11 |
10.1039_d3sc03081d | Fc1ccc(OC2CCCO2)cc1 | 16 | 16 | [0.15244018 0.58515629 0.32559235 0.63437506] | [0.1474693 0.66640626 0.84891508 0.78984378] | 13C NMR | 125 MHz | CDCl3 | 158.0 (d, JCF = 237.5 Hz), 153.4 (d, JCF = 1.25 Hz), 118.0 (d, JCF = 8.75 Hz), 115.84 (d, JCF = 22.5 Hz), 103.1, 68.1, 32.8, 23.5 | null | [(158.0, 'd', 237.5), (153.4, 'd', 1.25), (118.0, 'd', 8.75), (115.84, 'd', 22.5), (103.1, None, None), (68.1, None, None), (32.8, None, None), (23.5, None, None)] | 10 | 8 | 8 |
10.1039_d3sc03081d | Fc1ccc(OC2CCCO2)cc1 | 16 | 16 | [0.15244018 0.58515629 0.32559235 0.63437506] | [0.1474693 0.66640626 0.84891508 0.78984378] | 19F NMR | 470 MHz | CDCl3 | -123.0 (sext, JCF = 4.7 Hz) | null | [(-123.0, 'sext', 4.7)] | 1 | 1 | 1 |
10.1039_d3sc03081d | Ic1ccc(OC2CCCO2)cc1 | 17 | 17 | [0.1529925 0.0944336 0.32752546 0.14228516] | [0.14898819 0.15527344 0.17080481 0.16660157] | 1H NMR | 500 MHz | CDCl3 | 7.54 (d, J = 8.8 Hz, 2H), 6.80 (d, J =8.8 Hz, 2H), 5.74 (d, J =4.6 Hz, 1H), 4.02 (q, J = 7.6 Hz, 1H), 3.94 (q, J = 7.9 Hz, 1H), 2.19-1.92 (m, 4H) | null | [('d', ['8.8Hz'], '2H', 7.54, 7.54), ('d', ['8.8Hz'], '2H', 6.8, 6.8), ('d', ['4.6Hz'], '1H', 5.74, 5.74), ('q', ['7.6Hz'], '1H', 4.02, 4.02), ('q', ['7.9Hz'], '1H', 3.94, 3.94), ('m', [], '4H', 2.19, 1.92)] | 11 | 6 | 11 |
10.1039_d3sc03081d | Ic1ccc(OC2CCCO2)cc1 | 17 | 17 | [0.1529925 0.0944336 0.32752546 0.14228516] | [0.14898819 0.15527344 0.17080481 0.16660157] | 13C NMR | 125 MHz | CDCl3 | 157.2, 138.2, 119.0, 102.4, 84.0, 68.3, 32.8, 23.5 | null | [(157.2, None, None), (138.2, None, None), (119.0, None, None), (102.4, None, None), (84.0, None, None), (68.3, None, None), (32.8, None, None), (23.5, None, None)] | 10 | 8 | 8 |
10.1039_d3sc03081d | Clc1ccccc1OC1CCCO1 | 17 | 17 | [0.15105939 0.3074219 0.29411015 0.37695316] | [0.14857395 0.41015629 0.84725811 0.51171879] | 1H NMR | 500 MHz | CDCl3 | 7.52 (dd, J = 7.9 Hz, 1.5 Hz, 1H), 7.23-7.18 (m, 2H), 6.87 (td, J = 7.9 Hz, 1.7 Hz, 1H), 5.82 (d, J = 4.5 Hz, 1H), 4.10 (dt, J = 8.1 Hz, 5.6 Hz, 1H), 3.96 (q, J =6.7 Hz, 1H), 2.35-1.93 (m, 4H) | null | [('dd', ['7.9Hz', '1.5Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 7.23, 7.18), ('td', ['7.9Hz', '1.7Hz'], '1H', 6.87, 6.87), ('d', ['4.5Hz'], '1H', 5.82, 5.82), ('dt', ['8.1Hz', '5.6Hz'], '1H', 4.1, 4.1), ('q', ['6.7Hz'], '1H', 3.96, 3.96), ('m', [], '4H', 2.35, 1.93)] | 11 | 8 | 11 |
10.1039_d3sc03081d | Clc1ccccc1OC1CCCO1 | 17 | 17 | [0.15105939 0.3074219 0.29411015 0.37695316] | [0.14857395 0.41015629 0.84725811 0.51171879] | 13C NMR | 125 MHz | CDCl3 | 153.8, 133.3, 128.5, 123.0, 117.4, 113.7, 103.5, 68.5, 32.9, 23.4 | null | [(153.8, None, None), (133.3, None, None), (128.5, None, None), (123.0, None, None), (117.4, None, None), (113.7, None, None), (103.5, None, None), (68.5, None, None), (32.9, None, None), (23.4, None, None)] | 10 | 10 | 10 |
10.1039_d3sc03081d | Brc1ccccc1OC1CCCO1 | 17 | 17 | [0.1516117 0.54296879 0.29438629 0.61171876] | [0.14871203 0.62578128 0.17549952 0.63671875] | 1H NMR | 500 MHz | CDCl3 | 7.35 (dd, J = 7.9 Hz, 6.5 Hz, 1H), 7.23 (m, 2H), 6.95-6.91 (m, 1H), 5.81 (d, J = 4.5 Hz, 1H), 4.10 (dd, J = 13.8 Hz, 5.8 Hz, 1H), 3.97 (dd, J =14.3 Hz, 7.7 Hz, 1H), 2.34-2.29 (m, 1H), 2.27-2.10 (m, 2H), 2.00-1.93(m, 1H) | null | [('dd', ['7.9Hz', '6.5Hz'], '1H', 7.35, 7.35), ('m', [], '2H', 7.23, 7.23), ('m', [], '1H', 6.95, 6.91), ('d', ['4.5Hz'], '1H', 5.81, 5.81), ('dd', ['13.8Hz', '5.8Hz'], '1H', 4.1, 4.1), ('dd', ['14.3Hz', '7.7Hz'], '1H', 3.97, 3.97), ('m', [], '1H', 2.34, 2.29), ('m', [], '2H', 2.27, 2.1), ('m', [], '1H', 2.0, 1.93)] | 11 | 8 | 11 |
10.1039_d3sc03081d | Brc1ccccc1OC1CCCO1 | 17 | 17 | [0.1516117 0.54296879 0.29438629 0.61171876] | [0.14871203 0.62578128 0.17549952 0.63671875] | 13C NMR | 125 MHz | CDCl3 | 152.9, 130.3, 127.7, 124.2, 122.6, 117.6, 103.5, 68.5, 32.9, 23.4 | null | [(152.9, None, None), (130.3, None, None), (127.7, None, None), (124.2, None, None), (122.6, None, None), (117.6, None, None), (103.5, None, None), (68.5, None, None), (32.9, None, None), (23.4, None, None)] | 10 | 10 | 10 |
10.1039_d3sc03081d | Cc1ccc(OC2CCCO2)cc1 | 18 | 18 | [0.1516117 0.0940918 0.34216193 0.1421875 ] | [0.1488501 0.1553711 0.17066672 0.16669923] | 1H NMR | 500 MHz | CDCl3 | 7.22 (d, J = 9.0 Hz, 2H), 6.98 (d, J = 9.0 Hz, 2H), 5.37 (t, J = 3.2 Hz, 1H), 3.90-3.85 (m, 1H), 3.62-3.57 (m, 1H), 2.03-1.95 (m, 1H), 1.87-1.84 (m, 2H), 1.73-1.56 (m, 4H) | null | [('d', ['9.0Hz'], '2H', 7.22, 7.22), ('d', ['9.0Hz'], '2H', 6.98, 6.98), ('t', ['3.2Hz'], '1H', 5.37, 5.37), ('m', [], '1H', 3.9, 3.85), ('m', [], '1H', 3.62, 3.57), ('m', [], '1H', 2.03, 1.95), ('m', [], '2H', 1.87, 1.84), ('m', [], '4H', 1.73, 1.56)] | 14 | 7 | 14 |
10.1039_d3sc03081d | Cc1ccc(OC2CCCO2)cc1 | 18 | 18 | [0.1516117 0.0940918 0.34216193 0.1421875 ] | [0.1488501 0.1553711 0.17066672 0.16669923] | 13C NMR | 125 MHz | CDCl3 | 155.8, 129.4, 126.6, 117.9, 96.7, 62.1, 30.4, 25.3, 18.8 | null | [(155.8, None, None), (129.4, None, None), (126.6, None, None), (117.9, None, None), (96.7, None, None), (62.1, None, None), (30.4, None, None), (25.3, None, None), (18.8, None, None)] | 11 | 9 | 9 |
10.1039_d3sc03081d | CC(C)(C)c1ccc(OC2CCCO2)cc1 | 18 | 18 | [0.1516117 0.30820315 0.34216193 0.35585939] | [0.1474693 0.38828127 0.84836274 0.48984377] | 1H NMR | 500 MHz | CDCl3 | 7.29 (dt, J = 8.8 Hz, 2.1 Hz, 2H), 6.96 (dt, J = 8.8 Hz, 2.2 Hz, 2H), 5.80 (d, J = 4.8 Hz, 1H), 4.06-4.02 (m, 1H), 3.96-3.92 (m, 1H), 2.20-1.89 (m, 4H), 1.29 (s, 9H) | null | [('dt', ['8.8Hz', '2.1Hz'], '2H', 7.29, 7.29), ('dt', ['8.8Hz', '2.2Hz'], '2H', 6.96, 6.96), ('d', ['4.8Hz'], '1H', 5.8, 5.8), ('m', [], '1H', 4.06, 4.02), ('m', [], '1H', 3.96, 3.92), ('m', [], '4H', 2.2, 1.89), ('s', [], '9H', 1.29, 1.29)] | 20 | 7 | 20 |
10.1039_d3sc03081d | CC(C)(C)c1ccc(OC2CCCO2)cc1 | 18 | 18 | [0.1516117 0.30820315 0.34216193 0.35585939] | [0.1474693 0.38828127 0.84836274 0.48984377] | 13C NMR | 125 MHz | CDCl3 | 154.9, 144.3, 126.3, 116.0, 102.4, 68.1, 34.2, 32.8, 31.6, 23.6 | null | [(154.9, None, None), (144.3, None, None), (126.3, None, None), (116.0, None, None), (102.4, None, None), (68.1, None, None), (34.2, None, None), (32.8, None, None), (31.6, None, None), (23.6, None, None)] | 14 | 10 | 10 |
10.1039_d3sc03081d | CC(C)(C)c1ccccc1OC1CCCO1 | 18 | 18 | [0.15105939 0.52187501 0.29411015 0.59062503] | [0.14912627 0.6039063 0.17039057 0.61796878] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.26 (m, 1H), 7.23-7.15 (m, 2H), 6.94-6.90 (m, 1H), 5.87 (d, J = 4.6 Hz, 1H), 4.09-4.04 (m, 1H), 4.01-3.96 (m, 1H), 2.30 (m, 3H), 2.05-1.97 (m, 1H), 1.38 (s, 9H) | null | [('m', [], '1H', 7.3, 7.26), ('m', [], '2H', 7.23, 7.15), ('m', [], '1H', 6.94, 6.9), ('d', ['4.6Hz'], '1H', 5.87, 5.87), ('m', [], '1H', 4.09, 4.04), ('m', [], '1H', 4.01, 3.96), ('m', [], '3H', 2.3, 2.3), ('m', [], '1H', 2.05, 1.97), ('s', [], '9H', 1.38, 1.38)] | 20 | 9 | 20 |
10.1039_d3sc03081d | CC(C)(C)c1ccccc1OC1CCCO1 | 18 | 18 | [0.15105939 0.52187501 0.29411015 0.59062503] | [0.14912627 0.6039063 0.17039057 0.61796878] | 13C NMR | 100 MHz | CDCl3 | 156.0, 138.2, 127.1, 126.7, 121.0, 114.6, 101.8, 68.0, 34.9, 32.9, 30.0, 23.7 | null | [(156.0, None, None), (138.2, None, None), (127.1, None, None), (126.7, None, None), (121.0, None, None), (114.6, None, None), (101.8, None, None), (68.0, None, None), (34.9, None, None), (32.9, None, None), (30.0, None, None), (23.7, None, None)] | 14 | 12 | 12 |
10.1039_d3sc03081d | Cc1cc(C)cc(OC2CCCO2)c1 | 19 | 19 | [0.15244018 0.09155274 0.34133345 0.16621094] | [0.14802163 0.19628908 0.84836274 0.27636721] | 1H NMR | 500 MHz | CDCl3 | 6.69 (s, 2H), 6.65 (s, 1H), 5.81 (d, J = 4.8 Hz, 1H), 4.09-4.04 (m, 1H), 3.98-3.93 (m, 1H), 2.30 (s, 6H), 2.20-1.92 (m, 4H) | null | [('s', [], '2H', 6.69, 6.69), ('s', [], '1H', 6.65, 6.65), ('d', ['4.8Hz'], '1H', 5.81, 5.81), ('m', [], '1H', 4.09, 4.04), ('m', [], '1H', 3.98, 3.93), ('s', [], '6H', 2.3, 2.3), ('m', [], '4H', 2.2, 1.92)] | 16 | 7 | 16 |
10.1039_d3sc03081d | Cc1cc(C)cc(OC2CCCO2)c1 | 19 | 19 | [0.15244018 0.09155274 0.34133345 0.16621094] | [0.14802163 0.19628908 0.84836274 0.27636721] | 13C NMR | 125 MHz | CDCl3 | 157.2, 139.2, 123.4, 114.3, 102.2, 68.1, 32.8, 23.6, 21.5 | null | [(157.2, None, None), (139.2, None, None), (123.4, None, None), (114.3, None, None), (102.2, None, None), (68.1, None, None), (32.8, None, None), (23.6, None, None), (21.5, None, None)] | 12 | 9 | 9 |
10.1039_d3sc03081d | Cc1cc(C)c(C)c(OC2CCCO2)c1 | 19 | 19 | [0.15216403 0.30664062 0.34160962 0.40039066] | [0.14857395 0.41171877 0.16900977 0.42265628] | 1H NMR | 500 MHz | CDCl3 | 6.85 (s, 1H), 6.67 (s, 1H), 5.79 (d, J = 4.7 Hz, 1H), 4.09 (q, J = 6.0 Hz, 1H), 3.97 (q, J = 6.2 Hz, 1H), 2.30 (s, 3H), 2.25-2.11 (m, 9H), 1.99-1.96 (m, 1H) | null | [('s', [], '1H', 6.85, 6.85), ('s', [], '1H', 6.67, 6.67), ('d', ['4.7Hz'], '1H', 5.79, 5.79), ('q', ['6.0Hz'], '1H', 4.09, 4.09), ('q', ['6.2Hz'], '1H', 3.97, 3.97), ('s', [], '3H', 2.3, 2.3), ('m', [], '9H', 2.25, 2.11), ('m', [], '1H', 1.99, 1.96)] | 18 | 9 | 18 |
10.1039_d3sc03081d | Cc1cc(C)c(C)c(OC2CCCO2)c1 | 19 | 19 | [0.15216403 0.30664062 0.34160962 0.40039066] | [0.14857395 0.41171877 0.16900977 0.42265628] | 13C NMR | 125 MHz | CDCl3 | 155.1, 137.7, 135.6, 124.1, 123.0, 113.5, 102.8, 68.0, 32.9, 23.7, 21.4, 20.2, 11.7 | null | [(155.1, None, None), (137.7, None, None), (135.6, None, None), (124.1, None, None), (123.0, None, None), (113.5, None, None), (102.8, None, None), (68.0, None, None), (32.9, None, None), (23.7, None, None), (21.4, None, None), (20.2, None, None), (11.7, None, None)] | 13 | 13 | 13 |
10.1039_d3sc03081d | COc1ccc(OC2CCCO2)cc1 | 19 | 19 | [0.15133554 0.56484376 0.35348449 0.61328125] | [0.1488501 0.62578128 0.16762897 0.63671875] | 1H NMR | 500 MHz | CDCl3 | 6.97 (dd, J = 6.7 Hz, 2.3 Hz, 2H), 6.82 (dd, J = 6.7 Hz, 2.3 Hz, 2H), 5.70 (t, J = 4.8 Hz, 1H), 4.07-4.03 (m, 1H), 3.96-3.90 (m, 1H), 3.76 (s, 3H), 2.18-1.90 (m, 4H) | null | [('dd', ['6.7Hz', '2.3Hz'], '2H', 6.97, 6.97), ('dd', ['6.7Hz', '2.3Hz'], '2H', 6.82, 6.82), ('t', ['4.8Hz'], '1H', 5.7, 5.7), ('m', [], '1H', 4.07, 4.03), ('m', [], '1H', 3.96, 3.9), ('s', [], '3H', 3.76, 3.76), ('m', [], '4H', 2.18, 1.9)] | 14 | 7 | 14 |
10.1039_d3sc03081d | COc1ccc(OC2CCCO2)cc1 | 19 | 19 | [0.15133554 0.56484376 0.35348449 0.61328125] | [0.1488501 0.62578128 0.16762897 0.63671875] | 13C NMR | 125 MHz | CDCl3 | 154.7, 151.2, 118.0, 114.7, 103.3, 68.0, 55.8, 32.8, 23.6 | null | [(154.7, None, None), (151.2, None, None), (118.0, None, None), (114.7, None, None), (103.3, None, None), (68.0, None, None), (55.8, None, None), (32.8, None, None), (23.6, None, None)] | 11 | 9 | 9 |
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