Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.9b02933 | O(C)c1ccc2c(c1)-c1cccc(C#N)c1/C2=C/c1ccccc1 | 9 | 9 | [0.16017266 0.35703127 0.33139171 0.47343753] | [0.3567984 0.34843753 0.85057205 0.49296878] | 1H NMR | 500 MHz | CDCl3 | 8.54 (s, 1H), 7.93 (dd, J = 7.7, 1.0 Hz, 1H), 7.64 (dd, J = 7.7, 1.0 Hz, 1H), 7.61-7.57 (m, 2H), 7.52-7.43 (m, 4H), 7.37 (d, J = 8.7 Hz, 1H), 7.24 (d, J = 2.4 Hz, 1H), 6.67 (dd, J = 8.7, 2.5 Hz, 1H), 3.89 (s, 3H) | null | [('s', [], '1H', 8.54, 8.54), ('dd', ['7.7Hz', '1.0Hz'], '1H', 7.93, 7.93), ('dd', ['7.7Hz', '1.0Hz'], '1H', 7.64, 7.64), ('m', [], '2H', 7.61, 7.57), ('m', [], '4H', 7.52, 7.43), ('d', ['8.7Hz'], '1H', 7.37, 7.37), ('d', ['2.4Hz'], '1H', 7.24, 7.24), ('dd', ['8.7Hz', '2.5Hz'], '1H', 6.67, 6.67), ('s', [], '3H', 3.89, ... | 15 | 11 | 15 |
10.1021_acs.orglett.9b02933 | O(C)c1ccc2c(c1)-c1cccc(C#N)c1/C2=C/c1ccccc1 | 9 | 9 | [0.16017266 0.35703127 0.33139171 0.47343753] | [0.3567984 0.34843753 0.85057205 0.49296878] | 13C NMR | 126 MHz | CDCl3 | 160.4, 140.5, 140.3, 140.2, 136.5, 134.5, 132.2, 131.1, 129.5, 129.1, 128.6, 128.3, 127.7, 125.7, 123.6, 118.5, 113.9, 105.1, 104.7, 55.5 | null | [(160.4, None, None), (140.5, None, None), (140.3, None, None), (140.2, None, None), (136.5, None, None), (134.5, None, None), (132.2, None, None), (131.1, None, None), (129.5, None, None), (129.1, None, None), (128.6, None, None), (128.3, None, None), (127.7, None, None), (125.7, None, None), (123.6, None, None), (118... | 22 | 20 | 20 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c1/C(=C/c1ccccc1)c1ccc(F)cc1-2 | 9 | 9 | [0.16348657 0.59843753 0.31150819 0.71250006] | [0.33995265 0.58945315 0.85057205 0.73320315] | 1H NMR | 500 MHz | CDCl3 | 8.67 (s, 1H), 7.87 (d, J = 7.2 Hz, 1H), 7.65 (dd, J = 8.3, 5.2 Hz, 1H), 7.61-7.57 (m, 1H), 7.54 (d, J = 7.3 Hz, 2H), 7.52-7.42 (m, 4H), 7.08 (dd, J = 10.1, 2.2 Hz, 1H), 7.04 (td, J = 8.6, 2.3 Hz, 1H) | null | [('s', [], '1H', 8.67, 8.67), ('d', ['7.2Hz'], '1H', 7.87, 7.87), ('dd', ['8.3Hz', '5.2Hz'], '1H', 7.65, 7.65), ('m', [], '1H', 7.61, 7.57), ('d', ['7.3Hz'], '2H', 7.54, 7.54), ('m', [], '4H', 7.52, 7.42), ('dd', ['10.1Hz', '2.2Hz'], '1H', 7.08, 7.08), ('td', ['8.6Hz', '2.3Hz'], '1H', 7.04, 7.04)] | 12 | 10 | 12 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c1/C(=C/c1ccccc1)c1ccc(F)cc1-2 | 9 | 9 | [0.16348657 0.59843753 0.31150819 0.71250006] | [0.33995265 0.58945315 0.85057205 0.73320315] | 13C NMR | 126 MHz | CDCl3 | 162.5 (d, J = 245.7 Hz), 140.0, 139.1, 138.2 (d, J = 9.3 Hz), 135.6, 134.7, 134.6, 134.3 (d, J = 3.3 Hz), 131.7, 128.9, 128.8, 128.8, 128.0, 123.3, 120.7 (d, J = 9.1 Hz), 118.4, 115.8 (d, J = 23.9 Hz), 111.8 (d, J = 25.2 Hz), 105.1 | null | [(162.5, 'd', 245.7), (140.0, None, None), (139.1, None, None), (138.2, 'd', 9.3), (135.6, None, None), (134.7, None, None), (134.6, None, None), (134.3, 'd', 3.3), (131.7, None, None), (128.9, None, None), (128.8, None, None), (128.8, None, None), (128.0, None, None), (123.3, None, None), (120.7, 'd', 9.1), (118.4, No... | 21 | 19 | 19 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c1/C(=C/c1ccccc1)c1ccc(F)cc1-2 | 9 | 9 | [0.16348657 0.59843753 0.31150819 0.71250006] | [0.33995265 0.58945315 0.85057205 0.73320315] | 19F NMR | 471 MHz | CDCl3 | -112.7 | null | [(-112.7, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.9b02933 | O(C)c1cc2c(cc1OC)/C(=C\c1ccccc1)c1c(C#N)cccc1-2 | 10 | 10 | [0.16155346 0.12089845 0.33028706 0.23906251] | [0.35376064 0.10664063 0.85057205 0.25195314] | 1H NMR | 500 MHz | CDCl3 | 8.52 (s, 1H), 7.77 (dd, J = 7.6, 1.0 Hz, 1H), 7.60-7.54 (m, 2H), 7.51 (dd, J = 7.7, 1.0 Hz, 1H), 7.48 (t, J = 7.6 Hz, 2H), 7.44-7.37 (m, 2H), 7.14 (s, 1H), 6.84 (s, 1H), 3.96 (s, 3H), 3.51 (s, 3H) | null | [('s', [], '1H', 8.52, 8.52), ('dd', ['7.6Hz', '1.0Hz'], '1H', 7.77, 7.77), ('m', [], '2H', 7.6, 7.54), ('dd', ['7.7Hz', '1.0Hz'], '1H', 7.51, 7.51), ('t', ['7.6Hz'], '2H', 7.48, 7.48), ('m', [], '2H', 7.44, 7.37), ('s', [], '1H', 7.14, 7.14), ('s', [], '1H', 6.84, 6.84), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 3.... | 17 | 11 | 17 |
10.1021_acs.orglett.9b02933 | O(C)c1cc2c(cc1OC)/C(=C\c1ccccc1)c1c(C#N)cccc1-2 | 10 | 10 | [0.16155346 0.12089845 0.33028706 0.23906251] | [0.35376064 0.10664063 0.85057205 0.25195314] | 13C NMR | 126 MHz | CDCl3 | 150.2, 148.9, 141.1, 139.5, 136.5, 135.1, 132.1, 131.5, 130.7, 129.6, 129.1, 128.6, 128.4, 127.8, 122.4, 118.6, 107.6, 104.8, 102.2, 56.1, 55.5 | null | [(150.2, None, None), (148.9, None, None), (141.1, None, None), (139.5, None, None), (136.5, None, None), (135.1, None, None), (132.1, None, None), (131.5, None, None), (130.7, None, None), (129.6, None, None), (129.1, None, None), (128.6, None, None), (128.4, None, None), (127.8, None, None), (122.4, None, None), (118... | 23 | 21 | 21 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c1C(=O)c1ccccc1-2 | 10 | 10 | [0.17232369 0.3607422 0.26677032 0.45937501] | [0.30515654 0.34843753 0.85057205 0.47343753] | 1H NMR | 500 MHz | CDCl3 | 7.75 (d, J = 7.5 Hz, 1H), 7.72 (d, J = 7.4 Hz, 1H), 7.61 (d, J = 7.7 Hz, 1H), 7.54 (ddd, J = 8.5, 7.7, 4.9 Hz, 3H), 7.41-7.35 (m, 1H) | null | [('d', ['7.5Hz'], '1H', 7.75, 7.75), ('d', ['7.4Hz'], '1H', 7.72, 7.72), ('d', ['7.7Hz'], '1H', 7.61, 7.61), ('ddd', ['8.5Hz', '7.7Hz', '4.9Hz'], '3H', 7.54, 7.54), ('m', [], '1H', 7.41, 7.35)] | 7 | 7 | 7 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c1C(=O)c1ccccc1-2 | 10 | 10 | [0.17232369 0.3607422 0.26677032 0.45937501] | [0.30515654 0.34843753 0.85057205 0.47343753] | 13C NMR | 126 MHz | CDCl3 | 189.8, 145.4, 142.5, 135.4, 134.7, 133.3, 132.8, 130.3, 125.1, 124.1, 120.8, 115.4, 108.2 | null | [(189.8, None, None), (145.4, None, None), (142.5, None, None), (135.4, None, None), (134.7, None, None), (133.3, None, None), (132.8, None, None), (130.3, None, None), (125.1, None, None), (124.1, None, None), (120.8, None, None), (115.4, None, None), (108.2, None, None)] | 14 | 14 | 13 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c1-c1ccccc1Oc1ccccc1-2 | 10 | 10 | [0.15906802 0.54687504 0.31095588 0.625 ] | [0.34078113 0.53359376 0.85001971 0.64140628] | 1H NMR | 500 MHz | CDCl3 | 7.85-7.75 (m, 3H), 7.51 (dt, J = 14.0, 4.7 Hz, 2H), 7.43-7.26 (m, 5H), 7.23 (t, J = 8.1 Hz, 1H) | null | [('m', [], '3H', 7.85, 7.75), ('dt', ['14.0Hz', '4.7Hz'], '2H', 7.51, 7.51), ('m', [], '5H', 7.43, 7.26), ('t', ['8.1Hz'], '1H', 7.23, 7.23)] | 11 | 11 | 11 |
10.1021_acs.orglett.9b02933 | N#Cc1cccc2c1-c1ccccc1Oc1ccccc1-2 | 10 | 10 | [0.15906802 0.54687504 0.31095588 0.625 ] | [0.34078113 0.53359376 0.85001971 0.64140628] | 13C NMR | 126 MHz | CDCl3 | 160.8, 160.6, 139.3, 138.1, 133.7, 133.7, 131.4, 131.1, 131.1, 130.3, 129.3, 128.3, 128.0, 125.7, 125.1, 120.9, 120.7, 119.1, 112.3 | null | [(160.8, None, None), (160.6, None, None), (139.3, None, None), (138.1, None, None), (133.7, None, None), (133.7, None, None), (131.4, None, None), (131.1, None, None), (131.1, None, None), (130.3, None, None), (129.3, None, None), (128.3, None, None), (128.0, None, None), (125.7, None, None), (125.1, None, None), (120... | 19 | 19 | 19 |
10.1021_ol902594b | C(O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C\CCO | 9 | 9 | [0.50205844 0.6484375 0.66996359 0.70156251] | [0.11598709 0.74218757 0.88150191 0.86875006] | 1H NMR | 400MHz | CDCl3 | 5.25 (ddt, J=7.7, 2.1, 0.9 Hz, 1H), 4.23 (s, 2H), 3.61 (dd, J=11.6, 6.1 Hz, 2H), 2.31 (dd, J=12.9, 6.3 Hz, 2H), 1.82 (d, J=1.26 Hz, 3H), 1.77 (t, J=5.4 Hz, 1H), 1.08 (s, 20H) | null | [('ddt', ['7.7Hz', '2.1Hz', '0.9Hz'], '1H', 5.25, 5.25), ('s', [], '2H', 4.23, 4.23), ('dd', ['11.6Hz', '6.1Hz'], '2H', 3.61, 3.61), ('dd', ['12.9Hz', '6.3Hz'], '2H', 2.31, 2.31), ('d', ['1.26Hz'], '3H', 1.82, 1.82), ('t', ['5.4Hz'], '1H', 1.77, 1.77), ('s', [], '20H', 1.08, 1.08)] | 32 | 8 | 31 |
10.1021_ol902594b | C(O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C\CCO | 9 | 9 | [0.50205844 0.6484375 0.66996359 0.70156251] | [0.11598709 0.74218757 0.88150191 0.86875006] | 13C NMR | 100MHz | CDCl3 | 138.97 , 122.88, 62.43, 31.53, 22.08, 18.41, 6.20 | null | [(138.97, None, None), (122.88, None, None), (62.43, None, None), (31.53, None, None), (22.08, None, None), (18.41, None, None), (6.2, None, None)] | 15 | 8 | 7 |
10.1039_c9cc05695e | c1(C(=O)CCC2(C)CC(C(OCC)=O)=C(c3ccccc3)O2)ccccc1 | 4 | 4 | [0.15326867 0.53789065 0.27836902 0.61835942] | [0.14691699 0.54218754 0.84836274 0.89218756] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 7.6 Hz, 2H), 7.75 (d, J = 7.2 Hz, 2H), 7.56 (t, J = 7.2 Hz, 1H), 7.47-7.41 (m, 2H), 7.39-7.36 (m, 3H), 4.15-4.10 (m, 2H), 3.15 (t, J = 8.0 Hz, 2H), 3.04 (d, J = 15.2 Hz, 1H), 2.93 (d, J = 15.2 Hz, 1H), 2.24-2.20 (m, 2H), 1.52 (s, 3H), 1.21 (t, J = 6.8 Hz, 3H) | null | [('d', ['7.6Hz'], '2H', 7.95, 7.95), ('d', ['7.2Hz'], '2H', 7.75, 7.75), ('t', ['7.2Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.47, 7.41), ('m', [], '3H', 7.39, 7.36), ('m', [], '2H', 4.15, 4.1), ('t', ['8.0Hz'], '2H', 3.15, 3.15), ('d', ['15.2Hz'], '1H', 3.04, 3.04), ('d', ['15.2Hz'], '1H', 2.93, 2.93), ('m', [], '2H',... | 24 | 12 | 24 |
10.1039_c9cc05695e | c1(C(=O)CCC2(C)CC(C(OCC)=O)=C(c3ccccc3)O2)ccccc1 | 4 | 4 | [0.15326867 0.53789065 0.27836902 0.61835942] | [0.14691699 0.54218754 0.84836274 0.89218756] | 13C NMR | 100 MHz | CDCl3 | 199.4, 165.4, 164.0, 136.7, 133.1, 130.3, 130.2, 129.2, 128.6, 128.0, 127.6, 101.8, 86.7, 59.7, 42.7, 35.0, 33.1, 26.7, 14.2 | null | [(199.4, None, None), (165.4, None, None), (164.0, None, None), (136.7, None, None), (133.1, None, None), (130.3, None, None), (130.2, None, None), (129.2, None, None), (128.6, None, None), (128.0, None, None), (127.6, None, None), (101.8, None, None), (86.7, None, None), (59.7, None, None), (42.7, None, None), (35.0, ... | 23 | 19 | 19 |
10.1039_c9cc05695e | CCOC(=O)C1=C(c2ccccc2)OC(C)(CC(C(=O)OCC)(C(=O)OCC)C)C1 | 5 | 5 | [0.15050707 0.09511719 0.33884802 0.17285158] | [0.3567984 0.09853516 0.84725811 0.1864258 ] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 6.8 Hz, 2H), 7.40-7.34 (m, 3H), 4.13-4.08 (m, 6H), 3.05 (d, J = 15.2 Hz, 1H), 2.87 (d, J = 15.2 Hz, 1H), 2.60-2.50 (m, 2H), 1.59 (s, 3H), 1.44 (s, 3H), 1.22-1.17 (m, 9H) | null | [('d', ['6.8Hz'], '2H', 7.74, 7.74), ('m', [], '3H', 7.4, 7.34), ('m', [], '6H', 4.13, 4.08), ('d', ['15.2Hz'], '1H', 3.05, 3.05), ('d', ['15.2Hz'], '1H', 2.87, 2.87), ('m', [], '2H', 2.6, 2.5), ('s', [], '3H', 1.59, 1.59), ('s', [], '3H', 1.44, 1.44), ('m', [], '9H', 1.22, 1.17)] | 30 | 11 | 30 |
10.1039_c9cc05695e | CCOC(=O)C1=C(c2ccccc2)OC(C)(CC(C(=O)OCC)(C(=O)OCC)C)C1 | 5 | 5 | [0.15050707 0.09511719 0.33884802 0.17285158] | [0.3567984 0.09853516 0.84725811 0.1864258 ] | 13C NMR | 100 MHz | CDCl3 | 172.2, 172.1, 165.4, 163.6, 130.2 (2), 129.3, 127.5, 101.5, 86.1, 61.5, 61.4, 59.7, 52.7, 45.6, 44.8, 27.0, 20.6, 14.2, 14.0, 13.9 | null | [(172.2, None, None), (172.1, None, None), (165.4, None, None), (163.6, None, None), (130.2, None, None), (129.3, None, None), (127.5, None, None), (101.5, None, None), (86.1, None, None), (61.5, None, None), (61.4, None, None), (59.7, None, None), (52.7, None, None), (45.6, None, None), (44.8, None, None), (27.0, None... | 23 | 18 | 20 |
10.1039_c9cc05695e | c1(C2=C(C(OCC)=O)CC(C)(CC(F)(C(OCC)=O)F)O2)ccccc1 | 5 | 5 | [0.15105939 0.42734377 0.29631941 0.50546877] | [0.30377574 0.43203126 0.84725811 0.52031253] | 1H NMR | 400 MHz | CDCl3 | 7.73 (t, J = 4.0 Hz, 2H), 7.40-7.35 (m, 3H), 4.14-4.03 (m, 4H), 3.15 (d, J = 15.2 Hz, 1H), 2.93 (d, J = 15.2 Hz, 1H), 2.69-2.54 (m, 2H), 1.59 (s, 3H), 1.14-1.11 (m, 6H) | null | [('t', ['4.0Hz'], '2H', 7.73, 7.73), ('m', [], '3H', 7.4, 7.35), ('m', [], '4H', 4.14, 4.03), ('d', ['15.2Hz'], '1H', 3.15, 3.15), ('d', ['15.2Hz'], '1H', 2.93, 2.93), ('m', [], '2H', 2.69, 2.54), ('s', [], '3H', 1.59, 1.59), ('m', [], '6H', 1.14, 1.11)] | 22 | 10 | 22 |
10.1039_c9cc05695e | c1(C2=C(C(OCC)=O)CC(C)(CC(F)(C(OCC)=O)F)O2)ccccc1 | 5 | 5 | [0.15105939 0.42734377 0.29631941 0.50546877] | [0.30377574 0.43203126 0.84725811 0.52031253] | 13C NMR | 100 MHz | CDCl3 | 165.1, 164.1 (t, J = 31.3 Hz, 1C), 163.0, 130.4, 129.8, 129.3, 127.5, 114.8 (d, J = 1.4 Hz, 1C), 101.9, 83.4, 62.9, 59.8, 48.6 (d, J = 29.9 Hz, 1C), 44.3 (t, J = 22.4 Hz, 1C), 26.4 (t, J = 12.6 Hz, 1C), 14.2, 13.6 | null | [(165.1, None, None), (164.1, 't', 31.3), (163.0, None, None), (130.4, None, None), (129.8, None, None), (129.3, None, None), (127.5, None, None), (114.8, 'd', 1.4), (101.9, None, None), (83.4, None, None), (62.9, None, None), (59.8, None, None), (48.6, 'd', 29.9), (44.3, 't', 22.4), (26.4, 't', 12.6), (14.2, None, Non... | 19 | 17 | 17 |
10.1039_c9cc05695e | c1(C2=C(C(OCC)=O)CC(C)(CC(F)(C(OCC)=O)F)O2)ccccc1 | 5 | 5 | [0.15105939 0.42734377 0.29631941 0.50546877] | [0.30377574 0.43203126 0.84725811 0.52031253] | 19F NMR | 375 MHz | CDCl3 | -100.8,-101.5,-102.1,-102.8 | null | [(-100.8, None, None), (-101.5, None, None), (-102.1, None, None), (-102.8, None, None)] | 2 | 1 | 4 |
10.1039_c9cc05695e | CCOC(=O)C1=C(c2ccc(OC)cc2)OC(C)(CC(C(=O)OCC)(C(=O)OCC)C)C1 | 6 | 6 | [0.15257827 0.09584961 0.39435614 0.18925782] | [0.40761179 0.09785157 0.84836274 0.18710938] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 8.8 Hz, 2H), 6.88 (d, J = 8.8 Hz, 2H), 4.15-4.07 (m, 6H), 3.83 (s, 3H), 3.03 (d, J = 14.8 Hz, 1H), 2.85 (d, J = 14.8 Hz, 1H), 2.59-2.49 (m, 2H), 1.59 (s, 3H), 1.42 (s, 3H), 1.25-1.19 (m, 9H) | null | [('d', ['8.8Hz'], '2H', 7.79, 7.79), ('d', ['8.8Hz'], '2H', 6.88, 6.88), ('m', [], '6H', 4.15, 4.07), ('s', [], '3H', 3.83, 3.83), ('d', ['14.8Hz'], '1H', 3.03, 3.03), ('d', ['14.8Hz'], '1H', 2.85, 2.85), ('m', [], '2H', 2.59, 2.49), ('s', [], '3H', 1.59, 1.59), ('s', [], '3H', 1.42, 1.42), ('m', [], '9H', 1.25, 1.19)] | 32 | 11 | 32 |
10.1039_c9cc05695e | CCOC(=O)C1=C(c2ccc(OC)cc2)OC(C)(CC(C(=O)OCC)(C(=O)OCC)C)C1 | 6 | 6 | [0.15257827 0.09584961 0.39435614 0.18925782] | [0.40761179 0.09785157 0.84836274 0.18710938] | 13C NMR | 100 MHz | CDCl3 | 172.3, 172.2, 165.7, 163.5, 161.1, 131.1, 122.5, 112.9, 100.0, 85.7, 61.5 (2), 59.6, 55.3, 52.8, 45.8, 44.8, 27.0, 20.6, 14.4, 13.9 (2) | null | [(172.3, None, None), (172.2, None, None), (165.7, None, None), (163.5, None, None), (161.1, None, None), (131.1, None, None), (122.5, None, None), (112.9, None, None), (100.0, None, None), (85.7, None, None), (61.5, None, None), (59.6, None, None), (55.3, None, None), (52.8, None, None), (45.8, None, None), (44.8, Non... | 24 | 19 | 20 |
10.1039_c9cc05695e | C(C1=C(c2ccccc2OC)OC(C)(CC(C(OCC)=O)(C(OCC)=O)C)C1)(OCC)=O | 6 | 6 | [0.1509213 0.4605469 0.36618783 0.53007815] | [0.1474693 0.54140626 0.85112439 0.85156257] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.32 (m, 1H), 7.32-7.26 (m, 1H), 6.94 (t, J = 7.2 Hz, 1H), 6.88 (d, J = 8.4 Hz, 1H), 4.13-4.12 (m, 4H), 4.02-3.97 (m, 2H), 3.79 (s, 3H), 3.00 (d, J = 15.2 Hz, 1H), 2.80 (d, J = 14.8 Hz, 1H), 2.62-2.51 (m, 2H), 1.57 (s, 3H), 1.44 (s, 3H), 1.22-1.18 (m, 6H), 1.03 (t, J = 6.8 Hz, 3H) | null | [('m', [], '1H', 7.36, 7.32), ('m', [], '1H', 7.32, 7.26), ('t', ['7.2Hz'], '1H', 6.94, 6.94), ('d', ['8.4Hz'], '1H', 6.88, 6.88), ('m', [], '4H', 4.13, 4.12), ('m', [], '2H', 4.02, 3.97), ('s', [], '3H', 3.79, 3.79), ('d', ['15.2Hz'], '1H', 3.0, 3.0), ('d', ['14.8Hz'], '1H', 2.8, 2.8), ('m', [], '2H', 2.62, 2.51), ('s... | 32 | 13 | 32 |
10.1039_c9cc05695e | C(C1=C(c2ccccc2OC)OC(C)(CC(C(OCC)=O)(C(OCC)=O)C)C1)(OCC)=O | 6 | 6 | [0.1509213 0.4605469 0.36618783 0.53007815] | [0.1474693 0.54140626 0.85112439 0.85156257] | 13C NMR | 100 MHz | CDCl3 | 172.4, 172.2, 165.5, 161.7, 157.3, 130.8, 130.2, 120.7, 119.8, 110.8, 104.0, 87.3, 61.5, 61.4, 59.3, 55.5, 52.8, 44.5, 44.2, 26.8, 20.2, 14.0, 13.9, 13.8 | null | [(172.4, None, None), (172.2, None, None), (165.5, None, None), (161.7, None, None), (157.3, None, None), (130.8, None, None), (130.2, None, None), (120.7, None, None), (119.8, None, None), (110.8, None, None), (104.0, None, None), (87.3, None, None), (61.5, None, None), (61.4, None, None), (59.3, None, None), (55.5, N... | 24 | 21 | 24 |
10.1039_c9cc05695e | CCOC(=O)C(C(=O)OCC)(CC1(C)OC(c2ccccc2)=C(C(Nc2ccccc2)=O)C1)C | 7 | 7 | [0.15354483 0.09497071 0.35237984 0.17109376] | [0.31399364 0.09799805 0.85057205 0.18710938] | 1H NMR | 400 MHz | CDCl3 | 7.63-7.53 (m, 2H), 7.52-7.46 (m, 4H), 7.25-7.22 (m, 3H), 7.02 (t, J = 4.0 Hz, 1H), 4.18-4.11 (m, 4H), 3.16 (d, J = 14.8 Hz, 1H), 2.98 (d, J = 14.8 Hz, 1H), 2.63-2.54 (m, 2H), 1.61 (s, 3H), 1.48 (s, 3H), 1.23-1.20 (m, 6H) | null | [('m', [], '2H', 7.63, 7.53), ('m', [], '4H', 7.52, 7.46), ('m', [], '3H', 7.25, 7.22), ('t', ['4.0Hz'], '1H', 7.02, 7.02), ('m', [], '4H', 4.18, 4.11), ('d', ['14.8Hz'], '1H', 3.16, 3.16), ('d', ['14.8Hz'], '1H', 2.98, 2.98), ('m', [], '2H', 2.63, 2.54), ('s', [], '3H', 1.61, 1.61), ('s', [], '3H', 1.48, 1.48), ('m', ... | 31 | 13 | 30 |
10.1039_c9cc05695e | CCOC(=O)C(C(=O)OCC)(CC1(C)OC(c2ccccc2)=C(C(Nc2ccccc2)=O)C1)C | 7 | 7 | [0.15354483 0.09497071 0.35237984 0.17109376] | [0.31399364 0.09799805 0.85057205 0.18710938] | 13C NMR | 100 MHz | CDCl3 | 172.2, 172.1, 163.2, 158.5, 138.0, 130.6, 129.0, 128.9, 128.7, 123.6, 119.8, 119.1, 106.2, 86.2, 61.5, 61.4, 52.7, 45.8, 44.8, 27.2, 20.7, 14.0, 13.9 | null | [(172.2, None, None), (172.1, None, None), (163.2, None, None), (158.5, None, None), (138.0, None, None), (130.6, None, None), (129.0, None, None), (128.9, None, None), (128.7, None, None), (123.6, None, None), (119.8, None, None), (119.1, None, None), (106.2, None, None), (86.2, None, None), (61.5, None, None), (61.4,... | 27 | 20 | 23 |
10.1039_c9cc05695e | CCOC(=O)C(C(=O)OCC)(C)CC1(C)CC(C(C)=O)=C(c2ccccc2)O1 | 8 | 8 | [0.15078323 0.49609379 0.34299042 0.58515629] | [0.14802163 0.24687501 0.85167668 0.48242191] | 13C NMR | 100 MHz | CDCl3 | 192.4, 172.2 (2), 162.8, 162.0, 160.6, 131.7, 131.1, 130.9, 122.8, 113.0, 112.9, 109.7, 86.0, 61.5, 61.4, 55.2 (2), 52.8, 47.2, 44.7, 26.8, 20.6, 13.9 | null | [(192.4, None, None), (172.2, None, None), (162.8, None, None), (162.0, None, None), (160.6, None, None), (131.7, None, None), (131.1, None, None), (130.9, None, None), (122.8, None, None), (113.0, None, None), (112.9, None, None), (109.7, None, None), (86.0, None, None), (61.5, None, None), (61.4, None, None), (55.2, ... | 22 | 17 | 22 |
10.1039_c9cc05695e | CCOC(=O)C(C(=O)OCC)(C)CC1(C)CC(C(C)=O)=C(c2ccccc2)O1 | 8 | 8 | [0.15078323 0.49609379 0.34299042 0.58515629] | [0.14802163 0.24687501 0.85167668 0.48242191] | 1H NMR | 400 MHz | CDCl3 | 7.51 (t, J = 4.0 Hz, 2H), 7.46-7.40 (m, 3H), 4.10-4.07 (m, 4H), 3.05 (d, J = 14.8 Hz, 1H), 2.88 (d, J = 14.8 Hz, 1H), 2.59-2.51 (m, 2H), 1.93 (s, 3H), 1.57 (s, 3H), 1.44 (s, 3H), 1.21-1.67 (m, 6H) | null | [('t', ['4.0Hz'], '2H', 7.51, 7.51), ('m', [], '3H', 7.46, 7.4), ('m', [], '4H', 4.1, 4.07), ('d', ['14.8Hz'], '1H', 3.05, 3.05), ('d', ['14.8Hz'], '1H', 2.88, 2.88), ('m', [], '2H', 2.59, 2.51), ('s', [], '3H', 1.93, 1.93), ('s', [], '3H', 1.57, 1.57), ('s', [], '3H', 1.44, 1.44), ('m', [], '6H', 1.67, 1.21)] | 28 | 10 | 28 |
10.1039_c9cc05695e | CCOC(=O)C(C(=O)OCC)(C)CC1(C)CC(C(C)=O)=C(c2ccccc2)O1 | 8 | 8 | [0.15078323 0.49609379 0.34299042 0.58515629] | [0.14802163 0.24687501 0.85167668 0.48242191] | 13C NMR | 100 MHz | CDCl3 | 194.7, 172.2, 172.0, 164.9, 131.1, 130.4, 129.1, 128.2, 114.1, 87.0, 61.5, 61.4, 52.7, 45.2, 44.7, 28.8, 27.1, 20.6, 13.8 (2) | null | [(194.7, None, None), (172.2, None, None), (172.0, None, None), (164.9, None, None), (131.1, None, None), (130.4, None, None), (129.1, None, None), (128.2, None, None), (114.1, None, None), (87.0, None, None), (61.5, None, None), (61.4, None, None), (52.7, None, None), (45.2, None, None), (44.7, None, None), (28.8, Non... | 22 | 17 | 19 |
10.1039_c9cc05695e | CCOC(=O)C1=C(c2ccccc2)OC(C(=O)OCC)(CC(C(=O)OCC)(C(=O)OCC)C)C1 | 10 | 10 | [0.15354483 0.28007814 0.3410573 0.35742191] | [0.35348449 0.28378908 0.84725811 0.37246095] | 1H NMR | 400 MHz | not_known | 7.57 (t, J = 6.8 Hz, 1H), 7.48-7.45 (m, 2H), 7.39 (t, J = 7.6 Hz, 2H), 4.28-4.20 (m, 8H), 3.33 (d, J = 15.6 Hz, 1H), 3.19 (d, J = 16.0 Hz, 1H), 2.89-2.84 (m, 2H), 1.48 (s, 3H), 1.33-1.26 (m, 12H) | null | [('t', ['6.8Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 7.48, 7.45), ('t', ['7.6Hz'], '2H', 7.39, 7.39), ('m', [], '8H', 4.28, 4.2), ('d', ['15.6Hz'], '1H', 3.33, 3.33), ('d', ['16.0Hz'], '1H', 3.19, 3.19), ('m', [], '2H', 2.89, 2.84), ('s', [], '3H', 1.48, 1.48), ('m', [], '12H', 1.33, 1.26)] | 32 | 12 | 32 |
10.1039_c9cc05695e | CCOC(=O)C1=C(c2ccccc2)OC(C(=O)OCC)(CC(C(=O)OCC)(C(=O)OCC)C)C1 | 10 | 10 | [0.15354483 0.28007814 0.3410573 0.35742191] | [0.35348449 0.28378908 0.84725811 0.37246095] | 13C NMR | 100 MHz | not_known | 172.7, 171.1, 169.9, 169.5, 164.4, 130.5, 129.5, 129.1, 129.0, 101.1, 85.0, 61.6, 61.4, 61.2, 61.1, 52.3, 45.0, 42.1, 18.8, 14.2, 14.0, 13.8, 13.7 | null | [(172.7, None, None), (171.1, None, None), (169.9, None, None), (169.5, None, None), (164.4, None, None), (130.5, None, None), (129.5, None, None), (129.1, None, None), (129.0, None, None), (101.1, None, None), (85.0, None, None), (61.6, None, None), (61.4, None, None), (61.2, None, None), (61.1, None, None), (52.3, No... | 25 | 20 | 23 |
10.1039_c9cc05695e | CCOC(=O)C(CC1(c2ccccc2)OC(c2ccccc2)=C(C(c2ccccc2)=O)C1)(C)C(=O)OCC | 10 | 10 | [0.15354483 0.61523438 0.32973474 0.69179689] | [0.34354273 0.6171875 0.84725811 0.70546876] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.50 (m, 2H), 7.50-7.37 (m, 4H), 7.34-7.29 (m, 3H), 7.22-7.20 (m, 2H), 7.12-7.04 (m, 4H), 3.96-3.78 (m, 4H), 3.68 (d, J = 15.2 Hz, 1H), 3.43 (d, J = 15.2 Hz, 1H), 3.19 (d, J = 15.2 Hz, 1H), 2.93 (d, J = 15.2 Hz, 1H), 1.29 (s, 3H), 1.14-1.04 (m, 6H) | null | [('m', [], '2H', 7.52, 7.5), ('m', [], '4H', 7.5, 7.37), ('m', [], '3H', 7.34, 7.29), ('m', [], '2H', 7.22, 7.2), ('m', [], '4H', 7.12, 7.04), ('m', [], '4H', 3.96, 3.78), ('d', ['15.2Hz'], '1H', 3.68, 3.68), ('d', ['15.2Hz'], '1H', 3.43, 3.43), ('d', ['15.2Hz'], '1H', 3.19, 3.19), ('d', ['15.2Hz'], '1H', 2.93, 2.93), ... | 32 | 14 | 32 |
10.1039_c9cc05695e | CCOC(=O)C(CC1(c2ccccc2)OC(c2ccccc2)=C(C(c2ccccc2)=O)C1)(C)C(=O)OCC | 10 | 10 | [0.15354483 0.61523438 0.32973474 0.69179689] | [0.34354273 0.6171875 0.84725811 0.70546876] | 13C NMR | 100 MHz | CDCl3 | 193.3, 171.9, 171.7, 163.5, 144.9, 138.8, 131.2, 130.1, 129.8, 129.4, 128.9, 128.4, 127.7, 127.6, 127.4, 124.8, 111.0, 89.0, 61.2, 52.8, 50.1, 45.9, 20.2, 13.7 | null | [(193.3, None, None), (171.9, None, None), (171.7, None, None), (163.5, None, None), (144.9, None, None), (138.8, None, None), (131.2, None, None), (130.1, None, None), (129.8, None, None), (129.4, None, None), (128.9, None, None), (128.4, None, None), (127.7, None, None), (127.6, None, None), (127.4, None, None), (124... | 32 | 23 | 24 |
10.1002_chem.202300793 | Oc1ccccc1O | 15 | 14 | [0.16265809 0.15664064 0.22645099 0.19726564] | [0.11653942 0.35781251 0.87874031 0.87265631] | 1H NMR | 400 MHz | CDCl3 | 9.16 (br s, 6H, ArH), 8.77 | null | [('brs', [], '6H', 9.16, 9.16)] | 6 | 3 | 6 |
10.1021_ol501189u | COc1ccc(P2(=O)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1 | 5 | 5 | [0.41704966 0.14785157 0.54292282 0.20957032] | [0.17035847 0.24335938 0.82601106 0.49414066] | 1H NMR | 500 MHz | CDCl3 | 1.26 (s, 18H), 3.77 (s, 3H), 6.88 (dd, J = 8.0 Hz, 1.7 Hz, 2H), 7.53-7.59 (m, 4H), 7.65-7.68 (m, 4H) | null | [('s', [], '18H', 1.26, 1.26), ('s', [], '3H', 3.77, 3.77), ('dd', ['8.0Hz', '1.7Hz'], '2H', 6.88, 6.88), ('m', [], '4H', 7.59, 7.53), ('m', [], '4H', 7.68, 7.65)] | 31 | 7 | 31 |
10.1021_ol501189u | COc1ccc(P2(=O)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1 | 5 | 5 | [0.41704966 0.14785157 0.54292282 0.20957032] | [0.17035847 0.24335938 0.82601106 0.49414066] | 13C NMR | 126 MHz | CDCl3 | 31.12, 34.95, 55.20, 114.26 (d, JCP = 13.2 Hz), 120.49 (d, JCP = 10.8 Hz), 122.37 (d, JCP = 108.2 Hz), 126.27 (d, JCP = 9.6 Hz), 130.40 (d, JCP = 2.4 Hz), 132.93 (d, JCP = 12.0 Hz), 133.02 (d, JCP = 107.0 Hz), 139.08 (d, JCP = 21.6 Hz), 152.38 (d, JCP = 9.6 Hz), 162.58 (d, JCP = 2.4 Hz) | null | [(31.12, None, None), (34.95, None, None), (55.2, None, None), (114.26, 'd', 13.2), (120.49, 'd', 10.8), (122.37, 'd', 108.2), (126.27, 'd', 9.6), (130.4, 'd', 2.4), (132.93, 'd', 12.0), (133.02, 'd', 107.0), (139.08, 'd', 21.6), (152.38, 'd', 9.6), (162.58, 'd', 2.4)] | 27 | 13 | 13 |
10.1021_ol501189u | C(C)(C)(C)c1ccc2c(c1)P(=O)(C(C)(C)C)c1cc(C(C)(C)C)ccc1-2 | 5 | 5 | [0.41907172 0.55351566 0.54342836 0.59179691] | [0.16985295 0.62187503 0.82601106 0.8976563 ] | 13C NMR | 126 MHz | CDCl3 | 24.04, 31.25, 32.07 (d, JCP = 119.3 Hz), 34.95, 120.45 (d, JCP = 9.5 Hz), 127.06 (d, JCP = 8.3 Hz), 130.00, 130.29 (d, JCP = 95.4 Hz), 139.60 (d, JCP = 19.0 Hz), 151.76 (d, JCP = 9.6 Hz) | null | [(24.04, None, None), (31.25, None, None), (32.07, 'd', 119.3), (34.95, None, None), (120.45, 'd', 9.5), (127.06, 'd', 8.3), (130.0, None, None), (130.29, 'd', 95.4), (139.6, 'd', 19.0), (151.76, 'd', 9.6)] | 24 | 10 | 10 |
10.1002_adsc.202000385 | Cc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 | 3 | 3 | [0.15105939 0.71250006 0.35210369 0.76093754] | [0.14691699 0.77226565 0.85278131 0.90000006] | 1H NMR | 400 MHz | DMSO-d6 | 12.67 (br s, 1H), 8.04 (d, J = 7.9 Hz, 2H), 7.43 (d, J = 13.2 Hz, 1H), 7.34 (d, J = 7.8 Hz, 3H), 7.04-6.95 (m, 1H), 2.42 (s, 3H), 2.37 (s, 3H) | null | [('brs', [], '1H', 12.67, 12.67), ('d', ['7.9Hz'], '2H', 8.04, 8.04), ('d', ['13.2Hz'], '1H', 7.43, 7.43), ('d', ['7.8Hz'], '3H', 7.34, 7.34), ('m', [], '1H', 7.04, 6.95), ('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 2.37, 2.37)] | 14 | 8 | 14 |
10.1002_adsc.202000385 | Cc1ccc2nc(-c3ccccc3)[nH]c2c1 | 4 | 4 | [0.15105939 0.22851564 0.32669698 0.27617189] | [0.14802163 0.28828126 0.84836274 0.43984376] | 1H NMR | 400 MHz | DMSO-d6 | 12.75 (br s, 1H), 8.20-8.10 (m, 2H), 7.59-7.28 (m, 5H), 7.07-6.97 (m, 1H), 2.43 (s, 3H) | null | [('brs', [], '1H', 12.75, 12.75), ('m', [], '2H', 8.2, 8.1), ('m', [], '5H', 7.59, 7.28), ('m', [], '1H', 7.07, 6.97), ('s', [], '3H', 2.43, 2.43)] | 12 | 8 | 12 |
10.1002_adsc.202000385 | COc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 | 4 | 4 | [0.15050707 0.50546877 0.36315008 0.55390629] | [0.1474693 0.56640629 0.85112439 0.71953128] | 1H NMR | 400 MHz | DMSO-d6 | 12.60 (br s, 1H), 8.09 (d, J = 8.4 Hz, 2H), 7.52-7.23 (m, 2H), 7.09 (d, J = 8.2 Hz, 2H), 7.04-6.93 (m, 1H), 3.83 (s, 3H), 2.41 (s, 3H) | null | [('brs', [], '1H', 12.6, 12.6), ('d', ['8.4Hz'], '2H', 8.09, 8.09), ('m', [], '2H', 7.52, 7.23), ('d', ['8.2Hz'], '2H', 7.09, 7.09), ('m', [], '1H', 7.04, 6.93), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 2.41, 2.41)] | 14 | 8 | 14 |
10.1002_adsc.202000385 | Cc1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1 | 4 | 4 | [0.1502309 0.78359376 0.35900769 0.83203132] | [0.14691699 0.84375007 0.85278131 0.92187507] | 1H NMR | 400 MHz | DMSO-d6 | 12.85 (br s, 1H), 8.16 (d, J = 8.2 Hz, 2H), 7.61 (d, J = 8.2 Hz, 2H), 7.48 (d, J = 8.2 Hz, 1H), 7.38 (s, 1H), 7.03 (d, J = 8.3 Hz, 1H), 2.42 (s, 3H) | null | [('brs', [], '1H', 12.85, 12.85), ('d', ['8.2Hz'], '2H', 8.16, 8.16), ('d', ['8.2Hz'], '2H', 7.61, 7.61), ('d', ['8.2Hz'], '1H', 7.48, 7.48), ('s', [], '1H', 7.38, 7.38), ('d', ['8.3Hz'], '1H', 7.03, 7.03), ('s', [], '3H', 2.42, 2.42)] | 11 | 7 | 11 |
10.1002_adsc.202000385 | Cc1ccc2nc(-c3ccccc3C)[nH]c2c1 | 5 | 5 | [0.15133554 0.23046877 0.32697315 0.29140626] | [0.14691699 0.30664062 0.85057205 0.46015626] | 1H NMR | 400 MHz | DMSO-d6 | 12.47 (br s, 1H), 7.73-7.71 (m, 1H), 7.48 (d, J = 8.0 Hz, 1H), 7.43-7.30 (m, 4H), 7.04-7.01 (m, 1H), 2.60 (s, 3H), 2.43 (s, 3H) | null | [('brs', [], '1H', 12.47, 12.47), ('m', [], '1H', 7.73, 7.71), ('d', ['8.0Hz'], '1H', 7.48, 7.48), ('m', [], '4H', 7.43, 7.3), ('m', [], '1H', 7.04, 7.01), ('s', [], '3H', 2.6, 2.6), ('s', [], '3H', 2.43, 2.43)] | 14 | 10 | 14 |
10.1002_adsc.202000385 | Cc1cc(C)cc(-c2nc3ccc(C)cc3[nH]2)c1 | 5 | 5 | [0.15078323 0.52812503 0.32752546 0.58750002] | [0.14802163 0.60312502 0.84836274 0.78281256] | 1H NMR | 400 MHz | DMSO-d6 | 12.79 (br s, 1H), 7.78 (s, 2H), 7.50-7.29 (m, 2H), 7.11 (s, 1H), 7.01 (s, 1H), 2.42 (s, 3H), 2.36 (s, 6H) | null | [('brs', [], '1H', 12.79, 12.79), ('s', [], '2H', 7.78, 7.78), ('m', [], '2H', 7.5, 7.29), ('s', [], '1H', 7.11, 7.11), ('s', [], '1H', 7.01, 7.01), ('s', [], '3H', 2.42, 2.42), ('s', [], '6H', 2.36, 2.36)] | 16 | 8 | 16 |
10.1002_adsc.202000385 | [N+](c1cccc(-c2nc3ccc(C)cc3[nH]2)c1)(=O)[O-] | 6 | 6 | [0.15078323 0.09106446 0.35210369 0.15507814] | [0.1474693 0.16816407 0.85001971 0.37558596] | 1H NMR | 400 MHz | DMSO-d6 | 13.14 (br s, 1H), 8.99-8.98 (m, 1H), 8.59-8.57 (m, 1H), 8.41-8.23 (m, 1H), 7.83 (t, J = 8.0 Hz, 1H), 7.65-7.31 (m, 2H), 7.11-7.04 (m, 1H), 2.44 (s, 3H) | null | [('brs', [], '1H', 13.14, 13.14), ('m', [], '1H', 8.99, 8.98), ('m', [], '1H', 8.59, 8.57), ('m', [], '1H', 8.41, 8.23), ('t', ['8.0Hz'], '1H', 7.83, 7.83), ('m', [], '2H', 7.65, 7.31), ('m', [], '1H', 7.11, 7.04), ('s', [], '3H', 2.44, 2.44)] | 11 | 9 | 11 |
10.1002_adsc.202000385 | COc1cc(-c2nc3ccc(C)cc3[nH]2)ccc1O | 6 | 6 | [0.15078323 0.79609379 0.36563551 0.85859379] | [0.14691699 0.87265631 0.84946742 0.91484378] | 1H NMR | 400 MHz | DMSO-d6 | 12.50 (br s, 1H), 9.50 (s, 1H), 7.72 (d, J = 2.0 Hz, 1H), 7.58 (dd, J = 8.2, 2.0 Hz, 1H), 7.36 (d, J = 41.9 Hz, 2H), 6.97 (dd, J = 8.1, 1.6 Hz, 1H), 6.90 (d, J = 8.2 Hz, 1H), 3.88 (s, 3H), 2.41 (s, 3H) | null | [('brs', [], '1H', 12.5, 12.5), ('s', [], '1H', 9.5, 9.5), ('d', ['2.0Hz'], '1H', 7.72, 7.72), ('dd', ['8.2Hz', '2.0Hz'], '1H', 7.58, 7.58), ('d', ['41.9Hz'], '2H', 7.36, 7.36), ('dd', ['8.1Hz', '1.6Hz'], '1H', 6.97, 6.97), ('d', ['8.2Hz'], '1H', 6.9, 6.9), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 2.41, 2.41)] | 14 | 10 | 14 |
10.1002_adsc.202000385 | Cc1ccc2nc(-c3ccc4c(c3)OCCO4)[nH]c2c1 | 7 | 7 | [0.15078323 0.28671877 0.36121697 0.34921877] | [0.14691699 0.3621094 0.84836274 0.54335939] | 1H NMR | 400 MHz | DMSO-d6 | 12.56 (br s, 1H), 7.70-7.59 (m, 2H), 7.37 (d, J = 41.5 Hz, 2H), 6.99 (td, J = 7.1, 2.0 Hz, 2H), 4.31 (s, 4H), 2.41 (s, 3H) | null | [('brs', [], '1H', 12.56, 12.56), ('m', [], '2H', 7.7, 7.59), ('d', ['41.5Hz'], '2H', 7.37, 7.37), ('td', ['7.1Hz', '2.0Hz'], '2H', 6.99, 6.99), ('s', [], '4H', 4.31, 4.31), ('s', [], '3H', 2.41, 2.41)] | 14 | 10 | 14 |
10.1002_adsc.202000385 | Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1 | 8 | 8 | [0.15105939 0.1248047 0.34216193 0.17734375] | [0.14802163 0.19609376 0.85057205 0.40234379] | 1H NMR | 400 MHz | DMSO-d6 | 12.88 (br s, 1H), 7.64 (dd, J = 4.0, 1.3 Hz, 1H), 7.52-7.27 (m, 2H), 7.25 (d, J = 4.0 Hz, 1H), 7.09-6.97 (m, 1H), 2.41 (d, J = 10.4 Hz, 3H) | null | [('brs', [], '1H', 12.88, 12.88), ('dd', ['4.0Hz', '1.3Hz'], '1H', 7.64, 7.64), ('m', [], '2H', 7.52, 7.27), ('d', ['4.0Hz'], '1H', 7.25, 7.25), ('m', [], '1H', 7.09, 6.97), ('d', ['10.4Hz'], '3H', 2.41, 2.41)] | 9 | 7 | 9 |
10.1002_adsc.202000385 | Cc1ccc2nc(-c3ccsc3)[nH]c2c1 | 8 | 8 | [0.15105939 0.46875004 0.31951684 0.51718752] | [0.14691699 0.52890627 0.84946742 0.71015629] | 1H NMR | 400 MHz | DMSO-d6 | 12.63 (br s, 1H), 8.19 (dd, J = 2.9, 1.3 Hz, 1H), 7.78-7.69 (m, 2H), 7.51-7.27 (m, 2H), 7.00 (d, J = 8.2 Hz, 1H), 2.42 (s, 3H) | null | [('brs', [], '1H', 12.63, 12.63), ('dd', ['2.9Hz', '1.3Hz'], '1H', 8.19, 8.19), ('m', [], '2H', 7.78, 7.69), ('m', [], '2H', 7.51, 7.27), ('d', ['8.2Hz'], '1H', 7.0, 7.0), ('s', [], '3H', 2.42, 2.42)] | 10 | 8 | 10 |
10.1002_adsc.202000385 | COc1ccc2nc(-c3ccc(C)cc3)[nH]c2c1 | 8 | 8 | [0.1509213 0.77500006 0.37281567 0.82343754] | [0.14802163 0.83515629 0.85167668 0.90546879] | 1H NMR | 400 MHz | DMSO-d6 | 12.76 (br s, 1H), 8.01 (d, J = 7.6 Hz, 2H), 7.55-7.30 (m, 3H), 7.17-6.80 (m, 2H), 3.80 (s, 3H), 2.37 (s, 3H) | null | [('brs', [], '1H', 12.76, 12.76), ('d', ['7.6Hz'], '2H', 8.01, 8.01), ('m', [], '3H', 7.55, 7.3), ('m', [], '2H', 7.17, 6.8), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.37, 2.37)] | 14 | 8 | 14 |
10.1002_adsc.202000385 | Cc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 | 9 | 9 | [0.15105939 0.25546877 0.36591168 0.30390628] | [0.14691699 0.31562501 0.84946742 0.49609379] | 1H NMR | 400 MHz | DMSO-d6 | 13.01 (br s, 1H), 8.05 (d, J = 7.9 Hz, 2H), 7.72-7.60 (m, 1H), 7.57-7.48 (m, 1H), 7.37 (d, J = 7.9 Hz, 2H), 7.21-7.18 (m, 1H), 2.38 (s, 3H) | null | [('brs', [], '1H', 13.01, 13.01), ('d', ['7.9Hz'], '2H', 8.05, 8.05), ('m', [], '1H', 7.72, 7.6), ('m', [], '1H', 7.57, 7.48), ('d', ['7.9Hz'], '2H', 7.37, 7.37), ('m', [], '1H', 7.21, 7.18), ('s', [], '3H', 2.38, 2.38)] | 11 | 7 | 11 |
10.1002_adsc.202000385 | Cc1ccc(-c2nc3ccccc3[nH]2)cc1 | 9 | 9 | [0.15078323 0.56171879 0.32973474 0.61015628] | [0.14691699 0.62148439 0.85057205 0.77460942] | 1H NMR | 400 MHz | DMSO-d6 | 12.82 (br s, 1H), 8.07 (d, J = 8.1 Hz, 2H), 7.58 (d, J = 10.4 Hz, 2H), 7.36 (d, J = 7.9 Hz, 2H), 7.19 (dt, J = 6.1, 3.6 Hz, 2H), 2.38 (s, 3H) | null | [('brs', [], '1H', 12.82, 12.82), ('d', ['8.1Hz'], '2H', 8.07, 8.07), ('d', ['10.4Hz'], '2H', 7.58, 7.58), ('d', ['7.9Hz'], '2H', 7.36, 7.36), ('dt', ['6.1Hz', '3.6Hz'], '2H', 7.19, 7.19), ('s', [], '3H', 2.38, 2.38)] | 12 | 8 | 12 |
10.1002_adsc.202000385 | Cc1ccc(-c2nc3ccc(C(C)C)cc3[nH]2)cc1 | 9 | 10 | [0.1502309 0.84687504 0.37226336 0.90000006] | [0.1474693 0.09375001 0.85001971 0.27441408] | 1H NMR | 400 MHz | DMSO-d6 | 12.67 (br s, 1H), 8.04 (d, J = 7.9 Hz, 2H), 7.48 (d, J = 8.3 Hz, 1H), 7.34 (d, J = 7.9 Hz, 3H), 7.09 (dd, J = 8.3, 1.6 Hz, 1H), 3.00 (p, J = 6.9 Hz, 1H), 2.37 (s, 3H), 1.26 (d, J = 6.9 Hz, 6H) | null | [('brs', [], '1H', 12.67, 12.67), ('d', ['7.9Hz'], '2H', 8.04, 8.04), ('d', ['8.3Hz'], '1H', 7.48, 7.48), ('d', ['7.9Hz'], '3H', 7.34, 7.34), ('dd', ['8.3Hz', '1.6Hz'], '1H', 7.09, 7.09), ('p', ['6.9Hz'], '1H', 3.0, 3.0), ('s', [], '3H', 2.37, 2.37), ('d', ['6.9Hz'], '6H', 1.26, 1.26)] | 18 | 9 | 18 |
10.1002_adsc.202000385 | c1(-c2ccc3nc(-c4ccc(C)cc4)[nH]c3c2)ccccc1 | 10 | 10 | [0.1516117 0.33984379 0.36701631 0.38750003] | [0.14802163 0.39921878 0.84891508 0.55312501] | 13C NMR | 101 MHz | DMSO-d6 | 152.1, 141.2, 139.7, 135.1, 129.5, 128.9, 127.3, 126.9, 126.8, 126.4, 121.7, 119.0, 116.7, 111.5, 109.2, 21.0 | null | [(152.1, None, None), (141.2, None, None), (139.7, None, None), (135.1, None, None), (129.5, None, None), (128.9, None, None), (127.3, None, None), (126.9, None, None), (126.8, None, None), (126.4, None, None), (121.7, None, None), (119.0, None, None), (116.7, None, None), (111.5, None, None), (109.2, None, None), (21.... | 20 | 16 | 16 |
10.1002_adsc.202000385 | Cc1ccc(-c2nc3c(C)cccc3[nH]2)cc1 | 10 | 10 | [0.15078323 0.61796878 0.33056323 0.68203126] | [0.1474693 0.69609378 0.85333365 0.87734376] | 1H NMR | 400 MHz | DMSO-d6 | 12.62 (br s, 1H), 8.10 (d, J = 7.8 Hz, 2H), 7.37 (t, J = 10.7 Hz, 3H), 7.08 (t, J = 7.6 Hz, 1H), 6.98 (d, J = 7.2 Hz, 1H), 2.57 (s, 3H), 2.38 (s, 3H) | null | [('brs', [], '1H', 12.62, 12.62), ('d', ['7.8Hz'], '2H', 8.1, 8.1), ('t', ['10.7Hz'], '3H', 7.37, 7.37), ('t', ['7.6Hz'], '1H', 7.08, 7.08), ('d', ['7.2Hz'], '1H', 6.98, 6.98), ('s', [], '3H', 2.57, 2.57), ('s', [], '3H', 2.38, 2.38)] | 14 | 8 | 14 |
10.1002_adsc.202000385 | Cc1ccc(-c2nc3c(C)cccc3[nH]2)cc1 | 10 | 10 | [0.15078323 0.61796878 0.33056323 0.68203126] | [0.1474693 0.69609378 0.85333365 0.87734376] | 13C NMR | 126 MHz | DMSO-d6 | 144.2, 141.9, 140.1, 139.3, 136.6, 129.4, 127.6, 126.2, 123.7, 123.1, 118.3, 110.9, 21.3, 21.0 | null | [(144.2, None, None), (141.9, None, None), (140.1, None, None), (139.3, None, None), (136.6, None, None), (129.4, None, None), (127.6, None, None), (126.2, None, None), (123.7, None, None), (123.1, None, None), (118.3, None, None), (110.9, None, None), (21.3, None, None), (21.0, None, None)] | 15 | 13 | 14 |
10.1002_adsc.202000385 | O(c1cccc2c1nc(-c1ccc(C)cc1)[nH]2)C | 11 | 11 | [0.15105939 0.20078125 0.33001091 0.26835939] | [0.14691699 0.27890627 0.84836274 0.46015626] | 1H NMR | 400 MHz | DMSO-d6 | 12.82 (br s, 1H), 8.27-7.91 (m, 2H), 7.33 (d, J = 7.7 Hz, 2H), 7.11 (q, J = 8.7, 7.6 Hz, 2H), 6.72 (d, J = 7.5 Hz, 1H), 3.95 (s, 3H), 2.37 (s, 3H) | null | [('brs', [], '1H', 12.82, 12.82), ('m', [], '2H', 8.27, 7.91), ('d', ['7.7Hz'], '2H', 7.33, 7.33), ('q', ['8.7Hz', '7.6Hz'], '2H', 7.11, 7.11), ('d', ['7.5Hz'], '1H', 6.72, 6.72), ('s', [], '3H', 3.95, 3.95), ('s', [], '3H', 2.37, 2.37)] | 14 | 8 | 14 |
10.1002_adsc.202000385 | Cc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 | 11 | 11 | [0.15133554 0.52500002 0.33028706 0.59296879] | [0.1474693 0.60312502 0.85001971 0.81015631] | 1H NMR | 400 MHz | DMSO-d6 | 13.08 (br s, 1H), 8.25-8.02 (m, 2H), 7.64-7.46 (m, 1H), 7.38 (d, J = 7.9 Hz, 2H), 7.26 (d, J = 8.0 Hz, 1H), 7.19 (t, J = 7.8 Hz, 1H), 2.39 (s, 3H) | null | [('brs', [], '1H', 13.08, 13.08), ('m', [], '2H', 8.25, 8.02), ('m', [], '1H', 7.64, 7.46), ('d', ['7.9Hz'], '2H', 7.38, 7.38), ('d', ['8.0Hz'], '1H', 7.26, 7.26), ('t', ['7.8Hz'], '1H', 7.19, 7.19), ('s', [], '3H', 2.39, 2.39)] | 11 | 7 | 11 |
10.1002_adsc.202000385 | Cc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 | 11 | 11 | [0.15133554 0.52500002 0.33028706 0.59296879] | [0.1474693 0.60312502 0.85001971 0.81015631] | 13C NMR | 126 MHz | DMSO-d6 | 152.2, 140.1, 136.1, 129.6, 126.8, 126.6, 123.1, 122.5, 121.4, 110.4, 21.0 | null | [(152.2, None, None), (140.1, None, None), (136.1, None, None), (129.6, None, None), (126.8, None, None), (126.6, None, None), (123.1, None, None), (122.5, None, None), (121.4, None, None), (110.4, None, None), (21.0, None, None)] | 14 | 12 | 11 |
10.1002_adsc.202000385 | Cc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1 | 12 | 12 | [0.15147363 0.08964844 0.36453088 0.15703126] | [0.14802163 0.16767579 0.84836274 0.34882813] | 1H NMR | 400 MHz | DMSO-d6 | 13.28 (br s, 1H), 8.22-8.04 (m, 2H), 7.76-7.48 (m, 1H), 7.45-7.29 (m, 3H), 2.39 (s, 3H) | null | [('brs', [], '1H', 13.28, 13.28), ('m', [], '2H', 8.22, 8.04), ('m', [], '1H', 7.76, 7.48), ('m', [], '3H', 7.45, 7.29), ('s', [], '3H', 2.39, 2.39)] | 10 | 6 | 10 |
10.1002_adsc.202000385 | Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1 | 12 | 12 | [0.15036899 0.4136719 0.37226336 0.4636719 ] | [0.14802163 0.47421877 0.84946742 0.68046878] | 1H NMR | 400 MHz | DMSO-d6 | 12.41 (br s, 1H), 7.98 (d, J = 7.9 Hz, 2H), 7.32 (d, J = 7.9 Hz, 2H), 7.22-6.64 (m, 2H), 4.24 (s, 4H), 2.36 (s, 3H) | null | [('brs', [], '1H', 12.41, 12.41), ('d', ['7.9Hz'], '2H', 7.98, 7.98), ('d', ['7.9Hz'], '2H', 7.32, 7.32), ('m', [], '2H', 7.22, 6.64), ('s', [], '4H', 4.24, 4.24), ('s', [], '3H', 2.36, 2.36)] | 14 | 8 | 14 |
10.1002_adsc.202000385 | Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1 | 12 | 12 | [0.15036899 0.4136719 0.37226336 0.4636719 ] | [0.14802163 0.47421877 0.84946742 0.68046878] | 13C NMR | 101 MHz | DMSO-d6 | 151.0, 150.7, 139.0, 129.6, 129.4, 127.6, 126.2, 126.1, 125.9, 105.2, 97.9, 64.3, 64.0, 20.9 | null | [(151.0, None, None), (150.7, None, None), (139.0, None, None), (129.6, None, None), (129.4, None, None), (127.6, None, None), (126.2, None, None), (126.1, None, None), (125.9, None, None), (105.2, None, None), (97.9, None, None), (64.3, None, None), (64.0, None, None), (20.9, None, None)] | 16 | 14 | 14 |
10.1021_jacs.5b00538 | COc1ccc2c(c1)c(CC(OCC)=O)c(C)n2C(=O)c1ccc(Cl)cc1 | 5 | 5 | [0.58841915 0.61093752 0.81185669 0.72500002] | [0.11525736 0.73593756 0.8826287 0.84218752] | 1H NMR | 400 MHz | CDCl3 | 7.71-7.59 (m, 2H), 7.52-7.38 (m, 2H), 6.96 (d, J = 2.5 Hz, 1H), 6.90-6.80 (m, 1H), 6.65 (dd, J = 9.0, 2.5 Hz, 1H), 4.15 (q, J = 7.1 Hz, 2H), 3.82 (s, 3H), 3.64 (s, 2H), 2.37 (s, 3H), 1.25 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.71, 7.59), ('m', [], '2H', 7.52, 7.38), ('d', ['2.5Hz'], '1H', 6.96, 6.96), ('m', [], '1H', 6.9, 6.8), ('dd', ['9.0Hz', '2.5Hz'], '1H', 6.65, 6.65), ('q', ['7.1Hz'], '2H', 4.15, 4.15), ('s', [], '3H', 3.82, 3.82), ('s', [], '2H', 3.64, 3.64), ('s', [], '3H', 2.37, 2.37), ('t', ['7.1Hz'], '3H', 1.25, ... | 20 | 10 | 20 |
10.1021_jacs.5b00538 | COc1ccc2c(c1)c(CC(OCC)=O)c(C)n2C(=O)c1ccc(Cl)cc1 | 5 | 5 | [0.58841915 0.61093752 0.81185669 0.72500002] | [0.11525736 0.73593756 0.8826287 0.84218752] | 13C NMR | 101 MHz | CDCl3 | 170.8, 168.3, 156.0, 139.2, 135.9, 133.9, 131.1, 130.8, 130.7, 129.1, 114.9, 112.7, 111.6, 101.3, 61.0, 55.7, 30.4, 14.2, 13.4 | null | [(170.8, None, None), (168.3, None, None), (156.0, None, None), (139.2, None, None), (135.9, None, None), (133.9, None, None), (131.1, None, None), (130.8, None, None), (130.7, None, None), (129.1, None, None), (114.9, None, None), (112.7, None, None), (111.6, None, None), (101.3, None, None), (61.0, None, None), (55.7... | 21 | 19 | 19 |
10.1021_jacs.5b00538 | CCCCN1c2ccccc2Sc2ccc(Cl)cc21 | 6 | 6 | [0.61420042 0.23242189 0.76787687 0.29726564] | [0.11475184 0.33027345 0.88313423 0.48203127] | 1H NMR | 600 MHz | CDCl3 | 7.15 (m, 1H), 7.12 (dd, J = 7.6, 1.4 Hz, 1H), 7.01 (d, J = 8.2 Hz, 1H), 6.92 (m, 1H), 6.87 (m, 2H), 6.82 (d, J = 1.9 Hz, 1H), 3.81 (t, J = 6.5 Hz, 2H), 1.82-1.70 (m, 2H), 1.51-1.39 (m, 2H), 0.94 (t, J = 7.4 Hz, 3H) | null | [('m', [], '1H', 7.15, 7.15), ('dd', ['7.6Hz', '1.4Hz'], '1H', 7.12, 7.12), ('d', ['8.2Hz'], '1H', 7.01, 7.01), ('m', [], '1H', 6.92, 6.92), ('m', [], '2H', 6.87, 6.87), ('d', ['1.9Hz'], '1H', 6.82, 6.82), ('t', ['6.5Hz'], '2H', 3.81, 3.81), ('m', [], '2H', 1.82, 1.7), ('m', [], '2H', 1.51, 1.39), ('t', ['7.4Hz'], '3H'... | 16 | 11 | 16 |
10.1021_jacs.5b00538 | CCCCN1c2ccccc2Sc2ccc(Cl)cc21 | 6 | 6 | [0.61420042 0.23242189 0.76787687 0.29726564] | [0.11475184 0.33027345 0.88313423 0.48203127] | 13C NMR | 151 MHz | CDCl3 | 146.6, 144.6, 133.1, 127.8, 127.5, 127.3, 124.7, 123.4, 122.8, 122.1, 115.7, 115.7, 47.2, 28.8, 20.1, 13.8 | null | [(146.6, None, None), (144.6, None, None), (133.1, None, None), (127.8, None, None), (127.5, None, None), (127.3, None, None), (124.7, None, None), (123.4, None, None), (122.8, None, None), (122.1, None, None), (115.7, None, None), (115.7, None, None), (47.2, None, None), (28.8, None, None), (20.1, None, None), (13.8, ... | 16 | 16 | 16 |
10.1021_jacs.5b00538 | CCCCC(c1ccc(SC(F)(F)F)cc1)=O | 7 | 6 | [0.11803769 0.14921876 0.28536307 0.21503907] | [0.11525736 0.78125008 0.8826287 0.90937505] | 1H NMR | 600 MHz | CDCl3 | 7.91 (d, J = 8.3 Hz, 2 H), 7.67 (d, J = 8.3 Hz, 2 H), 2.90 (t, J = 7.4 Hz, 2 H), 1.66 (dt, J = 15.0, 7.5 Hz, 2 H), 1.42-1.28 (m, 2 H), 0.89 (t, J = 7.4 Hz, 3 H) | null | [('d', ['8.3Hz'], '2H', 7.91, 7.91), ('d', ['8.3Hz'], '2H', 7.67, 7.67), ('t', ['7.4Hz'], '2H', 2.9, 2.9), ('dt', ['15.0Hz', '7.5Hz'], '2H', 1.66, 1.66), ('m', [], '2H', 1.42, 1.28), ('t', ['7.4Hz'], '3H', 0.89, 0.89)] | 13 | 6 | 13 |
10.1021_jacs.5b00538 | CCCCC(c1ccc(SC(F)(F)F)cc1)=O | 7 | 6 | [0.11803769 0.14921876 0.28536307 0.21503907] | [0.11525736 0.78125008 0.8826287 0.90937505] | 19F NMR | 576 MHz | CDCl3 | -41.83 (s, 3F) | null | [(-41.83, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(C(F)(F)F)C1C=C(N(C)C)C=CC=1 | 7 | 7 | [0.11829045 0.35390627 0.21433824 0.42070316] | [0.11601563 0.35390627 0.88465084 0.48203127] | 19F NMR | 564 MHz | CDCl3 | -42.62 (s, 3F) | null | [(-42.62, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(C(F)(F)F)C1C=C(N(C)C)C=CC=1 | 7 | 7 | [0.11829045 0.35390627 0.21433824 0.42070316] | [0.11601563 0.35390627 0.88465084 0.48203127] | 13C NMR | 151 MHz | CDCl3 | 150.9, 129.9 (q, J = 307.9 Hz), 129.8, 124.8, 123.6, 119.4, 114.4, 40.3 | null | [(150.9, None, None), (129.9, 'q', 307.9), (129.8, None, None), (124.8, None, None), (123.6, None, None), (119.4, None, None), (114.4, None, None), (40.3, None, None)] | 9 | 8 | 8 |
10.1021_jacs.5b00538 | S(c1cccc(N(C)C(C)=O)c1)C(F)(F)F | 7 | 7 | [0.11879597 0.52890627 0.29218751 0.58906255] | [0.1132353 0.52968752 0.8826287 0.68046878] | 1H NMR | 600 MHz | CDCl3 | 7.57 (d, J = 6.7 Hz, 1 H), 7.49-7.37 (m, 2 H), 7.28 (d, J = 7.4 Hz, 1 H), 3.21 (s, 3 H), 1.81 (s, 3 H) | null | [('d', ['6.7Hz'], '1H', 7.57, 7.57), ('m', [], '2H', 7.49, 7.37), ('d', ['7.4Hz'], '1H', 7.28, 7.28), ('s', [], '3H', 3.21, 3.21), ('s', [], '3H', 1.81, 1.81)] | 10 | 6 | 10 |
10.1021_jacs.5b00538 | S(c1cccc(N(C)C(C)=O)c1)C(F)(F)F | 7 | 7 | [0.11879597 0.52890627 0.29218751 0.58906255] | [0.1132353 0.52968752 0.8826287 0.68046878] | 19F NMR | 564 MHz | CDCl3 | -42.55 (s, 3F) | null | [(-42.55, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(c1cccc(N(C)C(C)=O)c1)C(F)(F)F | 7 | 7 | [0.11879597 0.52890627 0.29218751 0.58906255] | [0.1132353 0.52968752 0.8826287 0.68046878] | 13C NMR | 151 MHz | CDCl3 | 170.1, 145.4, 135.3, 134.7, 130.7, 129.5, 129.3 (q, J = 308.2 Hz), 125.9, 37.1, 22.4 | null | [(170.1, None, None), (145.4, None, None), (135.3, None, None), (134.7, None, None), (130.7, None, None), (129.5, None, None), (129.3, 'q', 308.2), (125.9, None, None), (37.1, None, None), (22.4, None, None)] | 10 | 10 | 10 |
10.1021_jacs.5b00538 | S(C(F)(F)F)C1C=C2CCC(=O)C2=CC=1 | 7 | 7 | [0.11829045 0.72031256 0.25073531 0.77968752] | [0.11171876 0.74257814 0.88363977 0.89218756] | 1H NMR | 600 MHz | CDCl3 | 7.71 (s, 1 H), 7.70 (d, J = 8.1 Hz, 1 H), 7.56 (d, J = 8.1 Hz, 1 H), 3.12 (t, J = 6.0 Hz, 2 H), 2.67 (t, J = 6.0 Hz, 2 H) | null | [('s', [], '1H', 7.71, 7.71), ('d', ['8.1Hz'], '1H', 7.7, 7.7), ('d', ['8.1Hz'], '1H', 7.56, 7.56), ('t', ['6.0Hz'], '2H', 3.12, 3.12), ('t', ['6.0Hz'], '2H', 2.67, 2.67)] | 7 | 5 | 7 |
10.1021_jacs.5b00538 | S(C(F)(F)F)C1C=C2CCC(=O)C2=CC=1 | 7 | 7 | [0.11829045 0.72031256 0.25073531 0.77968752] | [0.11171876 0.74257814 0.88363977 0.89218756] | 19F NMR | 564 MHz | CDCl3 | -41.63 (s, 3F) | null | [(-41.63, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(c1ccc2c(c1)C(=O)CCO2)C(F)(F)F | 8 | 8 | [0.11829045 0.11660157 0.25528495 0.17988282] | [0.11171876 0.13789063 0.8826287 0.28789064] | 1H NMR | 600 MHz | CDCl3 | 8.12 (d, J = 2.4 Hz, 1H), 7.63 (dd, J = 8.7, 2.3 Hz, 1H), 6.96 (d, J = 8.7 Hz, 1H), 4.52 (t, J = 6.4 Hz, 2H), 2.77 (t, J = 6.4 Hz, 2H) | null | [('d', ['2.4Hz'], '1H', 8.12, 8.12), ('dd', ['8.7Hz', '2.3Hz'], '1H', 7.63, 7.63), ('d', ['8.7Hz'], '1H', 6.96, 6.96), ('t', ['6.4Hz'], '2H', 4.52, 4.52), ('t', ['6.4Hz'], '2H', 2.77, 2.77)] | 7 | 5 | 7 |
10.1021_jacs.5b00538 | S(c1ccc2c(c1)C(=O)CCO2)C(F)(F)F | 8 | 8 | [0.11829045 0.11660157 0.25528495 0.17988282] | [0.11171876 0.13789063 0.8826287 0.28789064] | 19F NMR | 564 MHz | CDCl3 | -43.42 (s, 3F) | null | [(-43.42, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(c1ccc(C)c(C)c1)C(F)(F)F | 8 | 8 | [0.11803769 0.32187502 0.24997704 0.36835938] | [0.10818015 0.32070314 0.88313423 0.44960939] | 1H NMR | 600 MHz | CDCl3 | 7.35 (s, 1H), 7.31 (d, J = 7.8 Hz, 1H), 7.10 (d, J = 7.8 Hz, 1H), 2.22 (s, 3 H), 2.21 (s, 3 H) | null | [('s', [], '1H', 7.35, 7.35), ('d', ['7.8Hz'], '1H', 7.31, 7.31), ('d', ['7.8Hz'], '1H', 7.1, 7.1), ('s', [], '3H', 2.22, 2.22), ('s', [], '3H', 2.21, 2.21)] | 9 | 5 | 9 |
10.1021_jacs.5b00538 | S(c1ccc(C)c(C)c1)C(F)(F)F | 8 | 8 | [0.11803769 0.32187502 0.24997704 0.36835938] | [0.10818015 0.32070314 0.88313423 0.44960939] | 19F NMR | 564 MHz | CDCl3 | -43.18 (s, 3F) | null | [(-43.18, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(c1ccc(C)c(C)c1)C(F)(F)F | 8 | 8 | [0.11803769 0.32187502 0.24997704 0.36835938] | [0.10818015 0.32070314 0.88313423 0.44960939] | 13C NMR | 151 MHz | CDCl3 | 140.0, 138.1, 137.3, 133.9, 130.7, 129.7 (q, J = 307.8 Hz), 120.9, 19.68, 19.64 | null | [(140.0, None, None), (138.1, None, None), (137.3, None, None), (133.9, None, None), (130.7, None, None), (129.7, 'q', 307.8), (120.9, None, None), (19.68, None, None), (19.64, None, None)] | 9 | 9 | 9 |
10.1021_jacs.5b00538 | S(c1ccc(C#N)cc1)C(F)(F)F | 8 | 8 | [0.11980699 0.49765627 0.25149359 0.54453127] | [0.10919118 0.49687503 0.88363977 0.6007813 ] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 8.4 Hz, 2H), 7.72 (d, J = 8.4 Hz, 2H) | null | [('d', ['8.4Hz'], '2H', 7.77, 7.77), ('d', ['8.4Hz'], '2H', 7.72, 7.72)] | 4 | 2 | 4 |
10.1021_jacs.5b00538 | S(c1ccc(C#N)cc1)C(F)(F)F | 8 | 8 | [0.11980699 0.49765627 0.25149359 0.54453127] | [0.10919118 0.49687503 0.88363977 0.6007813 ] | 19F NMR | 376 MHz | CDCl3 | -42.60 (s, 3F) | null | [(-42.6, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(c1ccc(C#N)cc1)C(F)(F)F | 8 | 8 | [0.11980699 0.49765627 0.25149359 0.54453127] | [0.10919118 0.49687503 0.88363977 0.6007813 ] | 13C NMR | 101 MHz | CDCl3 | 136.0, 132.9, 130.6, 129.0 (q, J = 308.9 Hz), 117.6, 114.6 | null | [(136.0, None, None), (132.9, None, None), (130.6, None, None), (129.0, 'q', 308.9), (117.6, None, None), (114.6, None, None)] | 8 | 6 | 6 |
10.1021_jacs.5b00538 | S(c1ccc(OC)cc1)C(F)(F)F | 8 | 8 | [0.11879597 0.65000006 0.26185663 0.69687506] | [0.11121325 0.64882814 0.88363977 0.75468753] | 1H NMR | 400 MHz | CDCl3 | 7.58 (d, J = 8.9 Hz, 2H), 6.93 (d, J = 8.9 Hz, 2H), 3.84 (s, 3 H) | null | [('d', ['8.9Hz'], '2H', 7.58, 7.58), ('d', ['8.9Hz'], '2H', 6.93, 6.93), ('s', [], '3H', 3.84, 3.84)] | 7 | 3 | 7 |
10.1021_jacs.5b00538 | S(c1ccc(OC)cc1)C(F)(F)F | 8 | 8 | [0.11879597 0.65000006 0.26185663 0.69687506] | [0.11121325 0.64882814 0.88363977 0.75468753] | 19F NMR | 376 MHz | CDCl3 | -44.58 (s, 3F) | null | [(-44.58, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(c1ccc(OC)cc1)C(F)(F)F | 8 | 8 | [0.11879597 0.65000006 0.26185663 0.69687506] | [0.11121325 0.64882814 0.88363977 0.75468753] | 13C NMR | 101 MHz | CDCl3 | 161.9, 138.3, 129.8 (q, J = 307.6 Hz), 115.2, 114.8, 55.6 | null | [(161.9, None, None), (138.3, None, None), (129.8, 'q', 307.6), (115.2, None, None), (114.8, None, None), (55.6, None, None)] | 8 | 6 | 6 |
10.1021_jacs.5b00538 | S(c1ccccc1C(=O)C(=O)c1ccccc1Cl)C(F)(F)F | 10 | 10 | [0.11829045 0.09125977 0.28359377 0.16269532] | [0.11475184 0.11484375 0.88363977 0.28984376] | 1H NMR | 600 MHz | CDCl3 | 7.93 (dd, J = 7.8, 1.4 Hz, 1H), 7.89 (dd, J = 7.7, 1.6 Hz, 1H), 7.76 (d, J = 8.0 Hz, 1H), 7.60 (td, J = 7.9, 1.5 Hz, 1H), 7.53-7.46 (m, 2H), 7.40 (ddd, J = 8.4, 7.7, 2.3 Hz, 2H) | null | [('dd', ['7.8Hz', '1.4Hz'], '1H', 7.93, 7.93), ('dd', ['7.7Hz', '1.6Hz'], '1H', 7.89, 7.89), ('d', ['8.0Hz'], '1H', 7.76, 7.76), ('td', ['7.9Hz', '1.5Hz'], '1H', 7.6, 7.6), ('m', [], '2H', 7.53, 7.46), ('ddd', ['8.4Hz', '7.7Hz', '2.3Hz'], '2H', 7.4, 7.4)] | 8 | 8 | 8 |
10.1021_jacs.5b00538 | S(c1ccccc1C(=O)C(=O)c1ccccc1Cl)C(F)(F)F | 10 | 10 | [0.11829045 0.09125977 0.28359377 0.16269532] | [0.11475184 0.11484375 0.88363977 0.28984376] | 19F NMR | 564 MHz | CDCl3 | -41.26 (s, 3F) | null | [(-41.26, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | c1(Cn2ccc3ccc(SC(F)(F)F)cc32)ccccc1 | 10 | 10 | [0.11879597 0.34453128 0.28207722 0.40156251] | [0.11475184 0.36738282 0.88313423 0.51875005] | 1H NMR | 600 MHz | CDCl3 | 7.55 (d, J = 8.2 Hz, 1 H), 7.52 (s, 1 H), 7.26 (d, J = 8.2 Hz, 1 H), 7.22-7.13 (m, 3 H), 7.09 (d, J = 3.2 Hz, 1 H), 6.99 (d, J = 6.9 Hz, 2 H), 6.47 (d, J = 3.1 Hz, 1 H), 5.19 (s, 2 H) | null | [('d', ['8.2Hz'], '1H', 7.55, 7.55), ('s', [], '1H', 7.52, 7.52), ('d', ['8.2Hz'], '1H', 7.26, 7.26), ('m', [], '3H', 7.22, 7.13), ('d', ['3.2Hz'], '1H', 7.09, 7.09), ('d', ['6.9Hz'], '2H', 6.99, 6.99), ('d', ['3.1Hz'], '1H', 6.47, 6.47), ('s', [], '2H', 5.19, 5.19)] | 12 | 9 | 12 |
10.1021_jacs.5b00538 | c1(Cn2ccc3ccc(SC(F)(F)F)cc32)ccccc1 | 10 | 10 | [0.11879597 0.34453128 0.28207722 0.40156251] | [0.11475184 0.36738282 0.88313423 0.51875005] | 19F NMR | 564 MHz | CDCl3 | -43.60 (s, 3F) | null | [(-43.6, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(C(F)(F)F)C1C=C2C=CN(CC3C=CC=CC=3)C2=CC=1 | 10 | 10 | [0.11904872 0.5542969 0.25048255 0.62617192] | [0.10767464 0.57656252 0.88465084 0.72812506] | 19F NMR | 564 MHz | CDCl3 | -43.84 (s, 3F) | null | [(-43.84, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(c1ccc2ncccc2c1)C(F)(F)F | 10 | 10 | [0.11879597 0.75937506 0.25528495 0.80625006] | [0.10818015 0.7832032 0.8841453 0.88906252] | 1H NMR | 600 MHz | CDCl3 | 8.93 (d, J = 3.4 Hz, 1 H), 8.14-8.08 (m, 2 H), 8.07 (d, J = 8.8 Hz, 1 H), 7.82 (d, J = 8.7 Hz, 1 H), 7.1 (dd, J = 8.3, 4.1, 1 H) | null | [('d', ['3.4Hz'], '1H', 8.93, 8.93), ('m', [], '2H', 8.14, 8.08), ('d', ['8.8Hz'], '1H', 8.07, 8.07), ('d', ['8.7Hz'], '1H', 7.82, 7.82), ('dd', "['8.3Hz', '4.1Hz']", '1H', 7.1, 7.1)] | 6 | 6 | 6 |
10.1021_jacs.5b00538 | S(c1ccc2ncccc2c1)C(F)(F)F | 10 | 10 | [0.11879597 0.75937506 0.25528495 0.80625006] | [0.10818015 0.7832032 0.8841453 0.88906252] | 19F NMR | 564 MHz | CDCl3 | -42.30 (s, 3F) | null | [(-42.3, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(c1ccnc2ccccc12)C(F)(F)F | 11 | 11 | [0.1185432 0.16171875 0.21509652 0.22578126] | [0.11525736 0.09082032 0.88060666 0.12714845] | 1H NMR | 600 MHz | CDCl3 | 8.85 (d, J = 4.4 Hz, 1 H), 8.29 (d, J = 8.5 Hz, 1 H), 8.09 (d, J = 8.4 Hz, 1 H), 7.74-7.70 (m, 1 H), 7.69 (d, J = 4.4 Hz, 1 H), 7.62-7.57 (m, 1 H) | null | [('d', ['4.4Hz'], '1H', 8.85, 8.85), ('d', ['8.5Hz'], '1H', 8.29, 8.29), ('d', ['8.4Hz'], '1H', 8.09, 8.09), ('m', [], '1H', 7.74, 7.7), ('d', ['4.4Hz'], '1H', 7.69, 7.69), ('m', [], '1H', 7.62, 7.57)] | 6 | 6 | 6 |
10.1021_jacs.5b00538 | S(c1ccnc2ccccc12)C(F)(F)F | 11 | 11 | [0.1185432 0.16171875 0.21509652 0.22578126] | [0.11525736 0.09082032 0.88060666 0.12714845] | 19F NMR | 564 MHz | CDCl3 | -40.39 (s, 3F) | null | [(-40.39, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(c1ccc2c(Oc3ccccc3)c3cc(OC)ccc3nc2c1)C(F)(F)F | 11 | 11 | [0.11879597 0.37500004 0.34476104 0.44140629] | [0.11525736 0.39765626 0.88313423 0.59453128] | 1H NMR | 600 MHz | CDCl3 | 8.56 (s, 1 H), 8.09 (dd, J = 9.5, 4.0, 1 H), 8.01 (dd, J = 9.0, 3.2 Hz, 1 H), 7.53 (d, J = 8.9 Hz, 1 H), 7.46-7.42 (m, 1 H), 7.28-7.23 (m, 2 H), 7.12-7.07 (m, 1 H), 7.04 (t, J = 7.4 Hz, 1 H), 6.83 (d, J = 7.8 Hz, 2 H), 3.76 (s, 3 H) | null | [('s', [], '1H', 8.56, 8.56), ('dd', "['9.5Hz', '4.0Hz']", '1H', 8.09, 8.09), ('dd', ['9.0Hz', '3.2Hz'], '1H', 8.01, 8.01), ('d', ['8.9Hz'], '1H', 7.53, 7.53), ('m', [], '1H', 7.46, 7.42), ('m', [], '2H', 7.28, 7.23), ('m', [], '1H', 7.12, 7.07), ('t', ['7.4Hz'], '1H', 7.04, 7.04), ('d', ['7.8Hz'], '2H', 6.83, 6.83), (... | 14 | 10 | 14 |
10.1021_jacs.5b00538 | S(c1ccc2c(Oc3ccccc3)c3cc(OC)ccc3nc2c1)C(F)(F)F | 11 | 11 | [0.11879597 0.37500004 0.34476104 0.44140629] | [0.11525736 0.39765626 0.88313423 0.59453128] | 19F NMR | 564 MHz | CDCl3 | -41.63 (s, 3F) | null | [(-41.63, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(c1cnc2ccccc2n1)C(F)(F)F | 11 | 11 | [0.11879597 0.62695316 0.25528495 0.67304692] | [0.10919118 0.64882814 0.8841453 0.77773439] | 1H NMR | 400 MHz | CDCl3 | 8.76 (s, 1 H), 8.12-8.06 (m, 1 H), 8.02-7.97 (m, 1 H), 7.81-7.72 (m, 2 H) | null | [('s', [], '1H', 8.76, 8.76), ('m', [], '1H', 8.12, 8.06), ('m', [], '1H', 8.02, 7.97), ('m', [], '2H', 7.81, 7.72)] | 5 | 5 | 5 |
10.1021_jacs.5b00538 | S(c1cnc2ccccc2n1)C(F)(F)F | 11 | 11 | [0.11879597 0.62695316 0.25528495 0.67304692] | [0.10919118 0.64882814 0.8841453 0.77773439] | 19F NMR | 375 MHz | CDCl3 | -42.19 (s, 3F) | null | [(-42.19, 's', None)] | 3 | 1 | 1 |
10.1021_jacs.5b00538 | S(C(F)(F)F)C1C(C)=CC=CC=1 | 12 | 12 | [0.11829045 0.51250003 0.21332722 0.57343755] | [0.11551012 0.51171879 0.88363977 0.6398438 ] | 1H NMR | 400 MHz | CDCl3 | 7.67 (d, J = 7.7 Hz, 1H), 7.39 (m, 1H), 7.34 (m, 1H), 7.24 (m, 1H), 2.55 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 7.67, 7.67), ('m', [], '1H', 7.39, 7.39), ('m', [], '1H', 7.34, 7.34), ('m', [], '1H', 7.24, 7.24), ('s', [], '3H', 2.55, 2.55)] | 7 | 5 | 7 |
10.1021_jacs.5b00538 | S(C(F)(F)F)C1C(C)=CC=CC=1 | 12 | 12 | [0.11829045 0.51250003 0.21332722 0.57343755] | [0.11551012 0.51171879 0.88363977 0.6398438 ] | 19F NMR | 376 MHz | CDCl3 | -43.15 (s, 3F) | null | [(-43.15, 's', None)] | 3 | 1 | 1 |
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