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.4c00133 | c1(CC)ccc(C(SCCC)SCC(=O)OCC)cc1 | 2 | 2 | [0.15133554 0.69765626 0.28002599 0.76015626] | [0.14802163 0.77578126 0.84946742 0.82578131] | 13C NMR | 150 MHz | CDCl3 | 170.5, 144.4, 136.8, 128.2, 127.9, 61.5, 53.1, 34.7, 34.0, 28.7, 22.7, 15.5, 14.3, 13.6 | null | [(170.5, None, None), (144.4, None, None), (136.8, None, None), (128.2, None, None), (127.9, None, None), (61.5, None, None), (53.1, None, None), (34.7, None, None), (34.0, None, None), (28.7, None, None), (22.7, None, None), (15.5, None, None), (14.3, None, None), (13.6, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c00133 | c1(C(C)(C)C)ccc(C(SCCC)SCC(=O)OCC)cc1 | 3 | 3 | [0.1516117 0.49453126 0.28941541 0.55703126] | [0.14857395 0.57265626 0.84891508 0.62265631] | 1H NMR | 600 MHz | CDCl3 | 7.37-7.32 (m, 4H), 5.09 (s, 1H), 4.14 (q, J = 7.2 Hz, 2H), 3.32 (d, J = 15.0 Hz, 1H), 3.10 (d, J = 15.0 Hz, 1H), 2.70-2.65 (m, 1H), 2.58-2.54 (m, 1H), 1.66-1.59 (m, 2H), 1.30 (s, 9H), 1.27 (t, J = 7.2 Hz, 3H), 0.97 (t, J = 7.2 Hz, 3H) | null | [('m', [], '4H', 7.37, 7.32), ('s', [], '1H', 5.09, 5.09), ('q', ['7.2Hz'], '2H', 4.14, 4.14), ('d', ['15.0Hz'], '1H', 3.32, 3.32), ('d', ['15.0Hz'], '1H', 3.1, 3.1), ('m', [], '1H', 2.7, 2.65), ('m', [], '1H', 2.58, 2.54), ('m', [], '2H', 1.66, 1.59), ('s', [], '9H', 1.3, 1.3), ('t', ['7.2Hz'], '3H', 1.27, 1.27), ('t'... | 28 | 10 | 28 |
10.1021_acs.orglett.4c00133 | c1(C(C)(C)C)ccc(C(SCCC)SCC(=O)OCC)cc1 | 3 | 3 | [0.1516117 0.49453126 0.28941541 0.55703126] | [0.14857395 0.57265626 0.84891508 0.62265631] | 13C NMR | 150 MHz | CDCl3 | 170.5, 151.2, 136.5, 127.5, 125.7, 61.5, 53.1, 34.7, 34.0, 31.4, 22.7, 14.3, 13.6 | null | [(170.5, None, None), (151.2, None, None), (136.5, None, None), (127.5, None, None), (125.7, None, None), (61.5, None, None), (53.1, None, None), (34.7, None, None), (34.0, None, None), (31.4, None, None), (22.7, None, None), (14.3, None, None), (13.6, None, None)] | 18 | 14 | 13 |
10.1021_acs.orglett.4c00133 | CCCCOc1ccc(C(SCCC)SCC(=O)OCC)cc1 | 3 | 4 | [0.15050707 0.76953132 0.33001091 0.83203132] | [0.14802163 0.08959962 0.84836274 0.13925782] | 1H NMR | 600 MHz | CDCl3 | 7.35 (d, J = 9.0 Hz, 2H), 6.84 (d, J = 8.4 Hz, 2H), 5.09 (s, 1H), 4.15 (q, J = 7.2 Hz, 2H), 3.95 (t, J = 6.5 Hz, 2H), 3.31 (d, J = 15.0 Hz, 1H), 3.07 (d, J = 15.0 Hz, 1H), 2.66-2.62 (m, 1H), 2.56-2.51 (m, 1H), 1.78-1.74 (m, 2H), 1.64-1.57 (m,2H), 1.55-1.46 (m, 2H), 1.27 (t, J = 7.2 Hz, 3H), 0.97 (td, J = 7.2, 4.8 Hz, 6... | null | [('d', ['9.0Hz'], '2H', 7.35, 7.35), ('d', ['8.4Hz'], '2H', 6.84, 6.84), ('s', [], '1H', 5.09, 5.09), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('t', ['6.5Hz'], '2H', 3.95, 3.95), ('d', ['15.0Hz'], '1H', 3.31, 3.31), ('d', ['15.0Hz'], '1H', 3.07, 3.07), ('m', [], '1H', 2.66, 2.62), ('m', [], '1H', 2.56, 2.51), ('m', [], '2H'... | 28 | 13 | 28 |
10.1021_acs.orglett.4c00133 | CCCCOc1ccc(C(SCCC)SCC(=O)OCC)cc1 | 3 | 4 | [0.15050707 0.76953132 0.33001091 0.83203132] | [0.14802163 0.08959962 0.84836274 0.13925782] | 13C NMR | 150 MHz | CDCl3 | 170.5, 159.1, 131.3, 129.1, 114.6, 67.9, 61.5, 52.8, 34.7, 34.0, 31.4, 22.7, 19.4, 14.3, 14.0, 13.6 | null | [(170.5, None, None), (159.1, None, None), (131.3, None, None), (129.1, None, None), (114.6, None, None), (67.9, None, None), (61.5, None, None), (52.8, None, None), (34.7, None, None), (34.0, None, None), (31.4, None, None), (22.7, None, None), (19.4, None, None), (14.3, None, None), (14.0, None, None), (13.6, None, N... | 18 | 16 | 16 |
10.1021_acs.orglett.4c00133 | c1(-c2ccc(C(SCCC)SCC(=O)OCC)cc2)ccccc1 | 4 | 4 | [0.15078323 0.30273439 0.27974982 0.36523441] | [0.14802163 0.38046877 0.84946742 0.43046878] | 1H NMR | 600 MHz | CDCl3 | 7.61-7.55 (m, 4H), 7.55-7.51 (m, 2H), 7.45-7.43 (m, 2H), 7.38-7.33 (m, 1H), 5.17 (s, 1H), 4.16 (q, J = 7.2 Hz, 2H), 3.36 (d, J = 15.0 Hz, 1H), 3.13 (d, J = 15.0 Hz, 1H), 2.72-2.68 (m, 1H), 2.62-2.57 (m, 1H), 1.68-1.60 (m, 2H), 1.28 (t, J = 7.2 Hz, 3H), 0.99 (t, J = 7.2 Hz, 3H) | null | [('m', [], '4H', 7.61, 7.55), ('m', [], '2H', 7.55, 7.51), ('m', [], '2H', 7.45, 7.43), ('m', [], '1H', 7.38, 7.33), ('s', [], '1H', 5.17, 5.17), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['15.0Hz'], '1H', 3.36, 3.36), ('d', ['15.0Hz'], '1H', 3.13, 3.13), ('m', [], '1H', 2.72, 2.68), ('m', [], '1H', 2.62, 2.57), ('m', ... | 24 | 12 | 24 |
10.1021_acs.orglett.4c00133 | c1(-c2ccc(C(SCCC)SCC(=O)OCC)cc2)ccccc1 | 4 | 4 | [0.15078323 0.30273439 0.27974982 0.36523441] | [0.14802163 0.38046877 0.84946742 0.43046878] | 13C NMR | 150 MHz | CDCl3 | 170.5, 141.2, 140.7, 138.7, 128.9, 128.4, 127.6, 127.5, 127.2, 61.5, 53.1, 34.8, 34.1, 22.7, 14.3, 13.6 | null | [(170.5, None, None), (141.2, None, None), (140.7, None, None), (138.7, None, None), (128.9, None, None), (128.4, None, None), (127.6, None, None), (127.5, None, None), (127.2, None, None), (61.5, None, None), (53.1, None, None), (34.8, None, None), (34.1, None, None), (22.7, None, None), (14.3, None, None), (13.6, Non... | 20 | 16 | 16 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1ccc(F)cc1 | 4 | 4 | [0.15050707 0.59375004 0.27091271 0.65468751] | [0.1474693 0.67187507 0.84891508 0.72187504] | 1H NMR | 600 MHz | CDCl3 | 7.31-7.27 (m, 1H), 7.24-7.17 (m, 2H), 6.97 (td, J = 8.4, 2.7 Hz, 1H), 5.10 (s, 1H), 4.15 (q, J = 7.2 Hz, 2H), 3.33 (d, J = 15.0 Hz, 1H), 3.09 (d, J = 15.0 Hz, 1H), 2.68-2.63 (m, 1H), 2.58-2.51 (m, 1H), 1.64-1.58 (m, 2H), 1.27 (t, J = 7.2 Hz, 3H), 0.97 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 7.31, 7.27), ('m', [], '2H', 7.24, 7.17), ('td', ['8.4Hz', '2.7Hz'], '1H', 6.97, 6.97), ('s', [], '1H', 5.1, 5.1), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('d', ['15.0Hz'], '1H', 3.33, 3.33), ('d', ['15.0Hz'], '1H', 3.09, 3.09), ('m', [], '1H', 2.68, 2.63), ('m', [], '1H', 2.58, 2.51), ('m', [], '2H', 1.64... | 19 | 9 | 19 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1ccc(F)cc1 | 4 | 4 | [0.15050707 0.59375004 0.27091271 0.65468751] | [0.1474693 0.67187507 0.84891508 0.72187504] | 13C NMR | 150 MHz | CDCl3 | 170.3, 163.0 (d, J = 256.0 Hz), 142.3 (d, J = 6.9 Hz), 130.2 (d, J = 8.6 Hz), 123.7 (d, J =3.0 Hz), 115.3 (d, J = 21.6 Hz), 115.0 (d, J = 22.7 Hz), 61.6, 52.7, 34.7, 34.0, 22.6, 14.3, 13.5 | null | [(170.3, None, None), (163.0, 'd', 256.0), (142.3, 'd', 6.9), (130.2, 'd', 8.6), (123.7, 'd', 3.0), (115.3, 'd', 21.6), (115.0, 'd', 22.7), (61.6, None, None), (52.7, None, None), (34.7, None, None), (34.0, None, None), (22.6, None, None), (14.3, None, None), (13.5, None, None)] | 14 | 12 | 14 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1ccc(Cl)cc1 | 5 | 5 | [0.1502309 0.08828126 0.28002599 0.15703126] | [0.14802163 0.16953125 0.84946742 0.21953126] | 1H NMR | 600 MHz | CDCl3 | 7.39 (d, J = 8.4 Hz, 2H), 7.30 (d, J = 8.4 Hz, 2H), 5.09 (s, 1H), 4.15 (q, J = 7.2 Hz, 2H), 3.32 (d, J = 15.0 Hz, 1H), 3.07 (d, J = 15.0 Hz, 1H), 2.66-2.62 (m, 1H), 2.55-2.51 (m, 1H), 1.64-1.57 (m, 2H), 1.27 (t, J = 7.2 Hz, 3H), 0.96 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.39, 7.39), ('d', ['8.4Hz'], '2H', 7.3, 7.3), ('s', [], '1H', 5.09, 5.09), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('d', ['15.0Hz'], '1H', 3.32, 3.32), ('d', ['15.0Hz'], '1H', 3.07, 3.07), ('m', [], '1H', 2.66, 2.62), ('m', [], '1H', 2.55, 2.51), ('m', [], '2H', 1.64, 1.57), ('t', ['7.2Hz'], '3H', ... | 19 | 9 | 19 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1ccc(Cl)cc1 | 5 | 5 | [0.1502309 0.08828126 0.28002599 0.15703126] | [0.14802163 0.16953125 0.84946742 0.21953126] | 13C NMR | 150 MHz | CDCl3 | 170.3, 133.9, 129.4, 128.9, 61.6, 52.6, 34.7, 34.0, 22.7, 14.3, 13.6 | null | [(170.3, None, None), (133.9, None, None), (129.4, None, None), (128.9, None, None), (61.6, None, None), (52.6, None, None), (34.7, None, None), (34.0, None, None), (22.7, None, None), (14.3, None, None), (13.6, None, None)] | 14 | 12 | 11 |
10.1021_acs.orglett.4c00133 | c1(C)ccccc1C(SCCC)SCC(=O)OCC | 5 | 5 | [0.14995474 0.34296876 0.2689796 0.41093753] | [0.14857395 0.42343752 0.84836274 0.47343753] | 1H NMR | 600 MHz | CDCl3 | 7.66 (d, J = 7.6 Hz, 1H), 7.22-7.13 (m, 3H), 5.40 (s, 1H), 4.13 (q, J = 7.2 Hz, 2H), 3.39 (d, J = 15.0 Hz, 1H), 3.09 (d, J = 15.0 Hz, 1H),2.70-2.65 (m, 1H), 2.54-2.49 (m, 1H), 2.42 (s, 3H), 1.66-1.60 (m, 2H), 1.27 (t, J = 7.2 Hz, 3H), 0.97 (t, J = 7.2 Hz, 3H) | null | [('d', ['7.6Hz'], '1H', 7.66, 7.66), ('m', [], '3H', 7.22, 7.13), ('s', [], '1H', 5.4, 5.4), ('q', ['7.2Hz'], '2H', 4.13, 4.13), ('d', ['15.0Hz'], '1H', 3.39, 3.39), ('d', ['15.0Hz'], '1H', 3.09, 3.09), ('m', [], '1H', 2.7, 2.65), ('m', [], '1H', 2.54, 2.49), ('s', [], '3H', 2.42, 2.42), ('m', [], '2H', 1.66, 1.6), ('t... | 22 | 12 | 22 |
10.1021_acs.orglett.4c00133 | c1(C)ccccc1C(SCCC)SCC(=O)OCC | 5 | 5 | [0.14995474 0.34296876 0.2689796 0.41093753] | [0.14857395 0.42343752 0.84836274 0.47343753] | 13C NMR | 150 MHz | CDCl3 | 170.6, 137.1, 135.9, 130.7, 128.0, 127.9, 126.5, 61.5, 49.9, 34.6, 33.9, 22.8, 19.3, 14.3, 13.6 | null | [(170.6, None, None), (137.1, None, None), (135.9, None, None), (130.7, None, None), (128.0, None, None), (127.9, None, None), (126.5, None, None), (61.5, None, None), (49.9, None, None), (34.6, None, None), (33.9, None, None), (22.8, None, None), (19.3, None, None), (14.3, None, None), (13.6, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1ccccc1F | 5 | 5 | [0.14967859 0.61953126 0.2689796 0.68828128] | [0.14802163 0.70078131 0.84946742 0.75078128] | 1H NMR | 600 MHz | CDCl3 | 7.56 (td, J = 7.8, 1.8 Hz, 1H), 7.21-7.16 (m, 1H), 7.09 (td, J = 7.8, 1.2 Hz, 1H), 6.98-6.95 (m, 1H), 5.41 (s, 1H), 4.07 (qd, J = 7.2, 1.8 Hz, 2H), 3.31 (d, J = 15.0 Hz, 1H), 3.09 (d, J = 15.0 Hz, 1H), 2.64-2.59 (m, 1H), 2.52-2.47 (m, 1H), 1.62-1.53 (m, 2H), 1.20 (t, J = 7.2 Hz, 3H), 0.90 (t, J= 7.2 Hz, 3H) | null | [('td', ['7.8Hz', '1.8Hz'], '1H', 7.56, 7.56), ('m', [], '1H', 7.21, 7.16), ('td', ['7.8Hz', '1.2Hz'], '1H', 7.09, 7.09), ('m', [], '1H', 6.98, 6.95), ('s', [], '1H', 5.41, 5.41), ('qd', ['7.2Hz', '1.8Hz'], '2H', 4.07, 4.07), ('d', ['15.0Hz'], '1H', 3.31, 3.31), ('d', ['15.0Hz'], '1H', 3.09, 3.09), ('m', [], '1H', 2.64... | 19 | 11 | 19 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1ccccc1F | 5 | 5 | [0.14967859 0.61953126 0.2689796 0.68828128] | [0.14802163 0.70078131 0.84946742 0.75078128] | 13C NMR | 150 MHz | CDCl3 | 170.1, 159.6 (d, J = 246.0 Hz), 129.7 (d, J = 7.8 Hz), 129.3 (d, J = 2.4 Hz), 127.2 (d, J = 13.2 Hz), 124.7 (d, J = 4.1 Hz), 115.6 (d, J = 21.6 Hz), 61.6, 45.4 (d, J = 3.2 Hz), 34.8, 34.2, 22.6, 14.2, 13.5 | null | [(170.1, None, None), (159.6, 'd', 246.0), (129.7, 'd', 7.8), (129.3, 'd', 2.4), (127.2, 'd', 13.2), (124.7, 'd', 4.1), (115.6, 'd', 21.6), (61.6, None, None), (45.4, 'd', 3.2), (34.8, None, None), (34.2, None, None), (22.6, None, None), (14.2, None, None), (13.5, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1cccc(C)c1 | 6 | 6 | [0.15050707 0.12089845 0.29935717 0.1888672 ] | [0.14857395 0.20195314 0.84781045 0.25195314] | 1H NMR | 600 MHz | CDCl3 | 7.27-7.19 (m, 3H), 7.09 (d, J = 7.0 Hz, 1H), 5.08 (s, 1H), 4.15 (q, J = 7.2 Hz, 2H), 3.33 (d, J = 15.0 Hz, 1H), 3.09 (d, J = 15.0 Hz, 1H), 2.69-2.64 (m, 1H), 2.59-2.54 (m, 1H), 2.35 (s, 3H), 1.65-1.60 (m, 2H), 1.28 (t, J = 7.2 Hz, 3H), 0.97 (t, J = 7.2 Hz, 3H) | null | [('m', [], '3H', 7.27, 7.19), ('d', ['7.0Hz'], '1H', 7.09, 7.09), ('s', [], '1H', 5.08, 5.08), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('d', ['15.0Hz'], '1H', 3.33, 3.33), ('d', ['15.0Hz'], '1H', 3.09, 3.09), ('m', [], '1H', 2.69, 2.64), ('m', [], '1H', 2.59, 2.54), ('s', [], '3H', 2.35, 2.35), ('m', [], '2H', 1.65, 1.6), ... | 22 | 12 | 22 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1cccc(C)c1 | 6 | 6 | [0.15050707 0.12089845 0.29935717 0.1888672 ] | [0.14857395 0.20195314 0.84781045 0.25195314] | 13C NMR | 150 MHz | CDCl3 | 170.5, 139.6, 138.5, 129.1, 128.6, 128.5, 125.0, 61.5, 53.3, 34.8, 34.1, 22.7, 21.5, 14.3, 13.6 | null | [(170.5, None, None), (139.6, None, None), (138.5, None, None), (129.1, None, None), (128.6, None, None), (128.5, None, None), (125.0, None, None), (61.5, None, None), (53.3, None, None), (34.8, None, None), (34.1, None, None), (22.7, None, None), (21.5, None, None), (14.3, None, None), (13.6, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1cccc(F)c1 | 6 | 6 | [0.15078323 0.39316408 0.28941541 0.46171878] | [0.14802163 0.47421877 0.84946742 0.52421878] | 1H NMR | 600 MHz | CDCl3 | 7.47-7.40 (m, 2H), 7.02 (t, J = 9.0 Hz, 2H), 5.11 (s, 1H), 4.15 (q, J = 7.2 Hz, 2H), 3.33 (d, J = 15.0 Hz, 1H), 3.07 (d, J = 15.0 Hz, 1H), 2.67-2.62 (m, 1H), 2.56-2.51 (m, 1H), 1.64-1.59 (m, 2H), 1.27 (t, J = 7.2 Hz, 3H), 0.96 (t, J = 7.2Hz, 3H) | null | [('m', [], '2H', 7.47, 7.4), ('t', ['9.0Hz'], '2H', 7.02, 7.02), ('s', [], '1H', 5.11, 5.11), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('d', ['15.0Hz'], '1H', 3.33, 3.33), ('d', ['15.0Hz'], '1H', 3.07, 3.07), ('m', [], '1H', 2.67, 2.62), ('m', [], '1H', 2.56, 2.51), ('m', [], '2H', 1.64, 1.59), ('t', ['7.2Hz'], '3H', 1.27, ... | 19 | 11 | 19 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1cccc(F)c1 | 6 | 6 | [0.15078323 0.39316408 0.28941541 0.46171878] | [0.14802163 0.47421877 0.84946742 0.52421878] | 13C NMR | 150 MHz | CDCl3 | 170.4, 162.5 (d, J = 247.4 Hz), 135.5 (d, J = 3.3 Hz), 129.7 (d, J = 8.6 Hz), 115.7, 115.6, 61.6, 52.5, 34.7, 34.0, 22.7, 14.3, 13.6 | null | [(170.4, None, None), (162.5, 'd', 247.4), (135.5, 'd', 3.3), (129.7, 'd', 8.6), (115.7, None, None), (115.6, None, None), (61.6, None, None), (52.5, None, None), (34.7, None, None), (34.0, None, None), (22.7, None, None), (14.3, None, None), (13.6, None, None)] | 14 | 14 | 13 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1cccc(Cl)c1 | 6 | 6 | [0.15105939 0.66601562 0.299081 0.73320315] | [0.14857395 0.74687503 0.84836274 0.79687507] | 1H NMR | 600 MHz | CDCl3 | 7.46 (d, J = 2.2 Hz, 1H), 7.35-7.33 (m, 1H), 7.30-7.26 (m, 2H), 5.08 (s, 1H), 4.16 (q, J = 7.2 Hz, 2H), 3.33 (d, J = 15.0 Hz, 1H), 3.09 (d, J = 15.0 Hz, 1H), 2.68-2.64 (m, 1H), 2.57-2.53 (m, 1H), 1.66-1.58 (m, 2H), 1.28 (t, J = 7.2 Hz, 3H), 0.97 (t, J = 7.8 Hz, 3H) | none | [('d', ['2.2Hz'], '1H', 7.46, 7.46), ('m', [], '1H', 7.35, 7.33), ('m', [], '2H', 7.3, 7.26), ('s', [], '1H', 5.08, 5.08), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['15.0Hz'], '1H', 3.33, 3.33), ('d', ['15.0Hz'], '1H', 3.09, 3.09), ('m', [], '1H', 2.68, 2.64), ('m', [], '1H', 2.57, 2.53), ('m', [], '2H', 1.66, 1.58), ... | 19 | 11 | 19 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1cccc(Cl)c1 | 6 | 6 | [0.15105939 0.66601562 0.299081 0.73320315] | [0.14857395 0.74687503 0.84836274 0.79687507] | 13C NMR | 150 MHz | CDCl3 | 170.3, 141.9, 134.6, 130.0, 128.5, 128.1, 126.2, 61.6, 52.7, 34.8, 34.0, 22.7, 14.3, 13.6 | none | [(170.3, None, None), (141.9, None, None), (134.6, None, None), (130.0, None, None), (128.5, None, None), (128.1, None, None), (126.2, None, None), (61.6, None, None), (52.7, None, None), (34.8, None, None), (34.0, None, None), (22.7, None, None), (14.3, None, None), (13.6, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.4c00133 | C(F)(F)(F)c1cccc(C(SCCC)SCC(=O)OCC)c1 | 7 | 7 | [0.15050707 0.17421876 0.299081 0.24257814] | [0.14912627 0.25527345 0.84946742 0.30527346] | 1H NMR | 600 MHz | CDCl3 | 7.71 (s, 1H), 7.67 (d, J = 7.8 Hz, 1H), 7.55 (d, J = 7.8 Hz, 1H), 7.47 (t, J = 7.8 Hz, 1H), 5.17 (s, 1H), 4.15 (q, J = 6.6 Hz, 2H), 3.35 (d, J = 15.0 Hz, 1H), 3.07 (d, J = 15.0 Hz, 1H), 2.69-2.65 (m, 1H), 2.60-2.53 (m, 1H), 1.64-1.60 (m, 2H), 1.27 (t, J = 7.2 Hz, 3H), 0.97 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 7.71, 7.71), ('d', ['7.8Hz'], '1H', 7.67, 7.67), ('d', ['7.8Hz'], '1H', 7.55, 7.55), ('t', ['7.8Hz'], '1H', 7.47, 7.47), ('s', [], '1H', 5.17, 5.17), ('q', ['6.6Hz'], '2H', 4.15, 4.15), ('d', ['15.0Hz'], '1H', 3.35, 3.35), ('d', ['15.0Hz'], '1H', 3.07, 3.07), ('m', [], '1H', 2.69, 2.65), ('m', [], '1H'... | 19 | 11 | 19 |
10.1021_acs.orglett.4c00133 | C(F)(F)(F)c1cccc(C(SCCC)SCC(=O)OCC)c1 | 7 | 7 | [0.15050707 0.17421876 0.299081 0.24257814] | [0.14912627 0.25527345 0.84946742 0.30527346] | 13C NMR | 150 MHz | CDCl3 | 170.1, 140.8, 131.3, 131.0(q,J=32.1 Hz), 129.2, 125.0(q,J=3.4 Hz),124.7(q,J=3.4 Hz),123.9(q,J=271.5 Hz), 61.5, 52.7, 34.7, 33.9, 22.5, 14.1, 13.4 | null | [(170.1, None, None), (140.8, None, None), (131.3, None, None), (131.0, 'q', 32.1), (129.2, None, None), (125.0, 'q', 3.4), (124.7, 'q', 3.4), (123.9, 'q', 271.5), (61.5, None, None), (52.7, None, None), (34.7, None, None), (33.9, None, None), (22.5, None, None), (14.1, None, None), (13.4, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1cc(C)cc(C)c1 | 7 | 7 | [0.15078323 0.46718751 0.29990949 0.55000004] | [0.14802163 0.56484376 0.84836274 0.61484381] | 1H NMR | 600 MHz | CDCl3 | 7.04 (s, 2H), 6.90 (s, 1H), 5.04 (s, 1H), 4.16 (q, J = 7.2 Hz, 2H), 3.32 (d, J = 15.0 Hz, 1H), 3.10 (d, J = 15.0 Hz, 1H), 2.69-2.64 (m, 1H), 2.58-2.54 (m, 1H), 2.30 (s, 6H), 1.67-1.58 (m, 2H), 1.28 (t, J = 7.2 Hz, 3H), 0.97 (t, J = 7.2 Hz, 3H) | null | [('s', [], '2H', 7.04, 7.04), ('s', [], '1H', 6.9, 6.9), ('s', [], '1H', 5.04, 5.04), ('q', ['7.2Hz'], '2H', 4.16, 4.16), ('d', ['15.0Hz'], '1H', 3.32, 3.32), ('d', ['15.0Hz'], '1H', 3.1, 3.1), ('m', [], '1H', 2.69, 2.64), ('m', [], '1H', 2.58, 2.54), ('s', [], '6H', 2.3, 2.3), ('m', [], '2H', 1.67, 1.58), ('t', ['7.2H... | 24 | 10 | 24 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1cc(C)cc(C)c1 | 7 | 7 | [0.15078323 0.46718751 0.29990949 0.55000004] | [0.14802163 0.56484376 0.84836274 0.61484381] | 13C NMR | 150 MHz | CDCl3 | 170.6, 137.1, 135.9, 130.7, 128.0, 127.9, 126.5, 61.5, 49.9, 34.6, 34.0, 22.8, 19.3, 14.3, 13.6 | null | [(170.6, None, None), (137.1, None, None), (135.9, None, None), (130.7, None, None), (128.0, None, None), (127.9, None, None), (126.5, None, None), (61.5, None, None), (49.9, None, None), (34.6, None, None), (34.0, None, None), (22.8, None, None), (19.3, None, None), (14.3, None, None), (13.6, None, None)] | 16 | 13 | 15 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1ccc2ccccc2c1 | 7 | 7 | [0.14995474 0.76015626 0.299081 0.82890628] | [0.1474693 0.84218751 0.84891508 0.89218756] | 1H NMR | 600 MHz | CDCl3 | 7.88-7.80 (m, 4H), 7.62 (dd, J = 8.4, 1.8 Hz, 1H), 7.52-7.46 (m, 2H), 5.29 (s, 1H), 4.13 (q, J = 7.2 Hz, 2H), 3.34 (d, J = 15.0 Hz, 1H), 3.10 (d, J = 15.0 Hz, 1H), 2.71-2.67 (m, 1H), 2.61-2.56 (m, 1H), 1.69-1.61 (m, 2H), 1.25 (t, J = 7.2 Hz, 3H), 0.97 (t, J = 7.8 Hz, 3H) | null | [('m', [], '4H', 7.88, 7.8), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.52, 7.46), ('s', [], '1H', 5.29, 5.29), ('q', ['7.2Hz'], '2H', 4.13, 4.13), ('d', ['15.0Hz'], '1H', 3.34, 3.34), ('d', ['15.0Hz'], '1H', 3.1, 3.1), ('m', [], '1H', 2.71, 2.67), ('m', [], '1H', 2.61, 2.56), ('m', [], '2H', 1.69,... | 22 | 14 | 22 |
10.1021_acs.orglett.4c00133 | CCCSC(SCC(=O)OCC)c1ccc2ccccc2c1 | 7 | 7 | [0.14995474 0.76015626 0.299081 0.82890628] | [0.1474693 0.84218751 0.84891508 0.89218756] | 13C NMR | 150 MHz | CDCl3 | 170.4, 136.8, 133.3, 133.1, 128.9, 128.1, 127.8, 126.8, 126.5, 126.4, 125.8, 61.5, 53.5, 34.7, 34.0, 22.7, 14.2, 13.6 | null | [(170.4, None, None), (136.8, None, None), (133.3, None, None), (133.1, None, None), (128.9, None, None), (128.1, None, None), (127.8, None, None), (126.8, None, None), (126.5, None, None), (126.4, None, None), (125.8, None, None), (61.5, None, None), (53.5, None, None), (34.7, None, None), (34.0, None, None), (22.7, N... | 18 | 18 | 18 |
10.1021_acs.orglett.4c00133 | CCCCSC(SCC(=O)OCC)c1ccc(C)cc1 | 8 | 8 | [0.15105939 0.21640625 0.299081 0.27890627] | [0.14857395 0.29453127 0.84781045 0.34453128] | 1H NMR | 600 MHz | CDCl3 | 7.33 (d, J = 7.8 Hz, 2H), 7.14 (d, J = 7.8 Hz, 2H), 5.09 (s, 1H), 4.15 (q, J = 7.2 Hz, 2H), 3.31 (d, J = 15.0 Hz, 1H), 3.08 (d, J = 15.0 Hz, 1H), 2.69-2.64 (m, 1H), 2.59-2.55 (m, 1H), 2.33 (s, 3H), 1.58-1.53(m, 2H), 1.40-1.36 (m, 2H), 1.27 (t, J = 7.2 Hz, 3H), 0.89 (t, J = 7.8Hz, 3H) | null | [('d', ['7.8Hz'], '2H', 7.33, 7.33), ('d', ['7.8Hz'], '2H', 7.14, 7.14), ('s', [], '1H', 5.09, 5.09), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('d', ['15.0Hz'], '1H', 3.31, 3.31), ('d', ['15.0Hz'], '1H', 3.08, 3.08), ('m', [], '1H', 2.69, 2.64), ('m', [], '1H', 2.59, 2.55), ('s', [], '3H', 2.33, 2.33), ('m', [], '2H', 1.58,... | 24 | 11 | 24 |
10.1021_acs.orglett.4c00133 | CCCCSC(SCC(=O)OCC)c1ccc(C)cc1 | 8 | 8 | [0.15105939 0.21640625 0.299081 0.27890627] | [0.14857395 0.29453127 0.84781045 0.34453128] | 13C NMR | 150 MHz | CDCl3 | 170.5, 138.1, 136.6, 129.4, 127.8, 61.5, 53.1, 34.0, 32.3, 31.4, 22.1, 21.3, 14.3, 13.8 | null | [(170.5, None, None), (138.1, None, None), (136.6, None, None), (129.4, None, None), (127.8, None, None), (61.5, None, None), (53.1, None, None), (34.0, None, None), (32.3, None, None), (31.4, None, None), (22.1, None, None), (21.3, None, None), (14.3, None, None), (13.8, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.4c00133 | CCCCCCSC(SCC(=O)OCC)c1ccc(C)cc1 | 8 | 8 | [0.15105939 0.51171879 0.33028706 0.58046876] | [0.14857395 0.59257815 0.84725811 0.64257812] | 1H NMR | 600 MHz | CDCl3 | 7.33 (d, J = 7.8 Hz, 2H), 7.14 (d, J = 7.8 Hz, 2H), 5.09 (s, 1H), 4.15 (q, J = 7.2 Hz, 2H), 3.31 (d, J = 15.0 Hz, 1H), 3.08 (d, J = 15.0 Hz, 1H), 2.68-2.64 (m, 1H), 2.59-2.54 (m, 1H), 2.33 (s, 3H), 1.60-1.54 (m, 2H), 1.38-1.33 (m, 2H), 1.31-1.22 (m, 7H), 0.87 (t, J = 6.6 Hz, 3H) | null | [('d', ['7.8Hz'], '2H', 7.33, 7.33), ('d', ['7.8Hz'], '2H', 7.14, 7.14), ('s', [], '1H', 5.09, 5.09), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('d', ['15.0Hz'], '1H', 3.31, 3.31), ('d', ['15.0Hz'], '1H', 3.08, 3.08), ('m', [], '1H', 2.68, 2.64), ('m', [], '1H', 2.59, 2.54), ('s', [], '3H', 2.33, 2.33), ('m', [], '2H', 1.6, ... | 28 | 13 | 28 |
10.1021_acs.orglett.4c00133 | CCCCCCSC(SCC(=O)OCC)c1ccc(C)cc1 | 8 | 8 | [0.15105939 0.51171879 0.33028706 0.58046876] | [0.14857395 0.59257815 0.84725811 0.64257812] | 13C NMR | 150 MHz | CDCl3 | 170.5, 138.1, 136.6, 129.4, 127.8, 61.5, 53.2, 34.0, 32.7, 31.5, 29.3, 28.7, 22.6, 21.3, 14.3, 14.1 | null | [(170.5, None, None), (138.1, None, None), (136.6, None, None), (129.4, None, None), (127.8, None, None), (61.5, None, None), (53.2, None, None), (34.0, None, None), (32.7, None, None), (31.5, None, None), (29.3, None, None), (28.7, None, None), (22.6, None, None), (21.3, None, None), (14.3, None, None), (14.1, None, N... | 18 | 16 | 16 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(SCC(C)C)c1ccc(C)cc1 | 8 | 9 | [0.15105939 0.80156253 0.27836902 0.87031254] | [0.14802163 0.08984376 0.84725811 0.13945314] | 1H NMR | 600 MHz | CDCl3 | 7.33 (d, J = 7.8 Hz, 2H), 7.14 (d, J = 7.8 Hz, 2H), 5.06 (s, 1H), 4.15 (q, J = 7.2 Hz, 2H), 3.32 (d, J = 15.0 Hz, 1H), 3.08 (d, J = 15.0 Hz, 1H), 2.55 (dd, J = 12.6, 6.6 Hz, 1H), 2.47 (dd, J = 12.6, 6.6 Hz, 1H), 2.33 (s, 3H), 1.81 (dt, J = 13.2, 6.6 Hz, 1H), 1.27 (t, J = 7.2 Hz, 3H), 0.96 (dd, J = 10.8, 6.6 Hz, 6H) | null | [('d', ['7.8Hz'], '2H', 7.33, 7.33), ('d', ['7.8Hz'], '2H', 7.14, 7.14), ('s', [], '1H', 5.06, 5.06), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('d', ['15.0Hz'], '1H', 3.32, 3.32), ('d', ['15.0Hz'], '1H', 3.08, 3.08), ('dd', ['12.6Hz', '6.6Hz'], '1H', 2.55, 2.55), ('dd', ['12.6Hz', '6.6Hz'], '1H', 2.47, 2.47), ('s', [], '3H'... | 24 | 10 | 24 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(SCC(C)C)c1ccc(C)cc1 | 8 | 9 | [0.15105939 0.80156253 0.27836902 0.87031254] | [0.14802163 0.08984376 0.84725811 0.13945314] | 13C NMR | 150 MHz | CDCl3 | 170.5, 138.1, 136.6, 129.4, 127.8, 61.5, 53.6, 41.7, 34.1, 28.5, 22.2, 22.1, 21.3, 14.3 | null | [(170.5, None, None), (138.1, None, None), (136.6, None, None), (129.4, None, None), (127.8, None, None), (61.5, None, None), (53.6, None, None), (41.7, None, None), (34.1, None, None), (28.5, None, None), (22.2, None, None), (22.1, None, None), (21.3, None, None), (14.3, None, None)] | 16 | 13 | 14 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(SC1CCCCC1)c1ccc(C)cc1 | 9 | 9 | [0.15050707 0.29941408 0.27974982 0.36777346] | [0.14857395 0.38046877 0.84836274 0.43046878] | 1H NMR | 600 MHz | CDCl3 | 7.34 (d, J = 8.4 Hz, 2H), 7.13 (d, J = 7.8 Hz, 2H), 5.15 (s, 1H), 4.15 (q, J = 7.2 Hz, 2H), 3.27 (d, J = 15.0 Hz, 1H), 3.04 (d, J = 15.0 Hz, 1H), 2.90-2.85 (m, 1H), 2.33 (s, 3H), 2.03-1.92 (m, 2H), 1.78-1.70 (m, 2H), 1.61-1.56 (m, 1H), 1.40-1.25 (m, 8H) | null | [('d', ['8.4Hz'], '2H', 7.34, 7.34), ('d', ['7.8Hz'], '2H', 7.13, 7.13), ('s', [], '1H', 5.15, 5.15), ('q', ['7.2Hz'], '2H', 4.15, 4.15), ('d', ['15.0Hz'], '1H', 3.27, 3.27), ('d', ['15.0Hz'], '1H', 3.04, 3.04), ('m', [], '1H', 2.9, 2.85), ('s', [], '3H', 2.33, 2.33), ('m', [], '2H', 2.03, 1.92), ('m', [], '2H', 1.78, ... | 26 | 11 | 26 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(SC1CCCCC1)c1ccc(C)cc1 | 9 | 9 | [0.15050707 0.29941408 0.27974982 0.36777346] | [0.14857395 0.38046877 0.84836274 0.43046878] | 13C NMR | 150 MHz | CDCl3 | 170.6, 138.0, 136.9, 129.4, 127.9, 61.4, 51.3, 44.8, 34.2, 33.6, 33.3, 26.0, 25.9, 25.9, 21.3, 14.3 | null | [(170.6, None, None), (138.0, None, None), (136.9, None, None), (129.4, None, None), (127.9, None, None), (61.4, None, None), (51.3, None, None), (44.8, None, None), (34.2, None, None), (33.6, None, None), (33.3, None, None), (26.0, None, None), (25.9, None, None), (25.9, None, None), (21.3, None, None), (14.3, None, N... | 18 | 14 | 16 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(SCc1ccccc1)c1ccc(C)cc1 | 9 | 9 | [0.15078323 0.57226566 0.299081 0.64023443] | [0.14802163 0.65312503 0.84725811 0.70312507] | 1H NMR | 600 MHz | CDCl3 | 7.30 (d, J = 4.2 Hz, 4H), 7.28-7.24 (m, 3H), 7.12 (d, J = 7.8 Hz, 2H), 4.87 (s, 1H), 4.10-4.05 (m, 2H), 3.90 (d, J = 13.2 Hz, 1H), 3.70 (d, J = 15.0 Hz, 1H), 3.27 (d, J =15.0 Hz, 1H), 3.06 (d, J = 15.0 Hz, 1H), 2.33 (s, 3H), 1.21 (t, J = 7.2 Hz, 3H) | null | [('d', ['4.2Hz'], '4H', 7.3, 7.3), ('m', [], '3H', 7.28, 7.24), ('d', ['7.8Hz'], '2H', 7.12, 7.12), ('s', [], '1H', 4.87, 4.87), ('m', [], '2H', 4.1, 4.05), ('d', ['13.2Hz'], '1H', 3.9, 3.9), ('d', ['15.0Hz'], '1H', 3.7, 3.7), ('d', ['15.0Hz'], '1H', 3.27, 3.27), ('d', ['15.0Hz'], '1H', 3.06, 3.06), ('s', [], '3H', 2.3... | 22 | 11 | 22 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(SCc1ccccc1)c1ccc(C)cc1 | 9 | 9 | [0.15078323 0.57226566 0.299081 0.64023443] | [0.14802163 0.65312503 0.84725811 0.70312507] | 13C NMR | 150 MHz | CDCl3 | 170.2, 138.2, 137.5, 136.0, 129.4, 129.2, 128.6,128.0, 127.2, 61.4, 52.3, 36.8, 34.0, 21.3, 14.2 | null | [(170.2, None, None), (138.2, None, None), (137.5, None, None), (136.0, None, None), (129.4, None, None), (129.2, None, None), (128.6, None, None), (128.0, None, None), (127.2, None, None), (61.4, None, None), (52.3, None, None), (36.8, None, None), (34.0, None, None), (21.3, None, None), (14.2, None, None)] | 19 | 15 | 15 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(Sc1ccc(C)cc1)c1ccc(C)cc1 | 10 | 10 | [0.15133554 0.0885254 0.30874659 0.15683594] | [0.14857395 0.16953125 0.84781045 0.21953126] | 1H NMR | 600 MHz | CDCl3 | 7.28 (dd, J = 7.8, 6.0 Hz, 4H), 7.12 (d, J = 7.8 Hz, 2H), 7.07 (d, J = 7.8 Hz, 2H), 5.33 (s, 1H), 4.13 (q, J = 7.2 Hz, 2H), 3.43 (d, J = 15.0 Hz, 1H), 3.14 (d, J = 15.0 Hz, 1H), 2.33 (s, 3H), 2.32 (s, 3H), 1.24 (t, J = 7.2 Hz, 3H) | null | [('dd', ['7.8Hz', '6.0Hz'], '4H', 7.28, 7.28), ('d', ['7.8Hz'], '2H', 7.12, 7.12), ('d', ['7.8Hz'], '2H', 7.07, 7.07), ('s', [], '1H', 5.33, 5.33), ('q', ['7.2Hz'], '2H', 4.13, 4.13), ('d', ['15.0Hz'], '1H', 3.43, 3.43), ('d', ['15.0Hz'], '1H', 3.14, 3.14), ('s', [], '3H', 2.33, 2.33), ('s', [], '3H', 2.32, 2.32), ('t'... | 22 | 10 | 22 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(Sc1ccc(C)cc1)c1ccc(C)cc1 | 10 | 10 | [0.15133554 0.0885254 0.30874659 0.15683594] | [0.14857395 0.16953125 0.84781045 0.21953126] | 13C NMR | 150 MHz | CDCl3 | 170.3, 138.20, 138.15, 136.2, 133.2, 130.6, 129.7, 129.4, 127.9, 61.5, 57.2, 34.5, 21.3, 14.2 | null | [(170.3, None, None), (138.2, None, None), (138.15, None, None), (136.2, None, None), (133.2, None, None), (130.6, None, None), (129.7, None, None), (129.4, None, None), (127.9, None, None), (61.5, None, None), (57.2, None, None), (34.5, None, None), (21.3, None, None), (14.2, None, None)] | 19 | 15 | 14 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(Sc1ccc(F)cc1)c1ccc(C)cc1 | 10 | 10 | [0.15105939 0.36015628 0.299081 0.42968754] | [0.14802163 0.44218753 0.84725811 0.49218754] | 1H NMR | 600 MHz | CDCl3 | 7.36 (dd, J = 8.4, 5.4 Hz, 2H), 7.23 (d, J = 7.8 Hz, 2H), 7.11 (d, J = 7.8 Hz, 2H), 6.95 (t, J = 8.4 Hz, 2H), 5.31 (s, 1H), 4.14 (q, J = 7.2 Hz, 2H), 3.45 (d, J = 15.0 Hz, 1H), 3.15 (d, J = 15.0 Hz, 1H), 2.33 (s, 3H), 1.24 (t, J = 7.2 Hz, 3H) | null | [('dd', ['8.4Hz', '5.4Hz'], '2H', 7.36, 7.36), ('d', ['7.8Hz'], '2H', 7.23, 7.23), ('d', ['7.8Hz'], '2H', 7.11, 7.11), ('t', ['8.4Hz'], '2H', 6.95, 6.95), ('s', [], '1H', 5.31, 5.31), ('q', ['7.2Hz'], '2H', 4.14, 4.14), ('d', ['15.0Hz'], '1H', 3.45, 3.45), ('d', ['15.0Hz'], '1H', 3.15, 3.15), ('s', [], '3H', 2.33, 2.33... | 19 | 9 | 19 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(Sc1ccc(F)cc1)c1ccc(C)cc1 | 10 | 10 | [0.15105939 0.36015628 0.299081 0.42968754] | [0.14802163 0.44218753 0.84725811 0.49218754] | 13C NMR | 150 MHz | CDCl3 | 170.2, 163.0 (d, J = 247.5 Hz),138.3, 135.81 (d, J = 3.0 Hz), 135.76, 129.4, 129.0 (d, J = 3.0 Hz), 127.9, 116.0 (d, J = 21.8 Hz), 61.5, 57.5, 34.4, 21.3, 14.2 | null | [(170.2, None, None), (163.0, 'd', 247.5), (138.3, None, None), (135.81, 'd', 3.0), (135.76, None, None), (129.4, None, None), (129.0, 'd', 3.0), (127.9, None, None), (116.0, 'd', 21.8), (61.5, None, None), (57.5, None, None), (34.4, None, None), (21.3, None, None), (14.2, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(Sc1ccc(Cl)cc1)c1ccc(C)cc1 | 10 | 10 | [0.15050707 0.63671875 0.28665381 0.69921882] | [0.14802163 0.71445318 0.84836274 0.76445315] | 1H NMR | 600 MHz | CDCl3 | 7.30 (d, J = 8.4 Hz, 2H), 7.26 (d, J = 7.8 Hz, 2H), 7.22 (d, J = 8.4 Hz, 2H), 7.11 (d, J = 7.8 Hz, 2H), 5.37 (s, 1H), 4.14 (q, J = 7.2 Hz, 2H), 3.43 (d, J = 15.0 Hz, 1H), 3.14 (d, J = 15.0 Hz, 1H), 2.33 (s, 3H), 1.25 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.3, 7.3), ('d', ['7.8Hz'], '2H', 7.26, 7.26), ('d', ['8.4Hz'], '2H', 7.22, 7.22), ('d', ['7.8Hz'], '2H', 7.11, 7.11), ('s', [], '1H', 5.37, 5.37), ('q', ['7.2Hz'], '2H', 4.14, 4.14), ('d', ['15.0Hz'], '1H', 3.43, 3.43), ('d', ['15.0Hz'], '1H', 3.14, 3.14), ('s', [], '3H', 2.33, 2.33), ('t', ['7... | 19 | 9 | 19 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(Sc1ccc(Cl)cc1)c1ccc(C)cc1 | 10 | 10 | [0.15050707 0.63671875 0.28665381 0.69921882] | [0.14802163 0.71445318 0.84836274 0.76445315] | 13C NMR | 150 MHz | CDCl3 | 170.2, 138.4, 135.6, 134.2, 134.0, 132.7, 129.5, 129.1, 127.9, 61.6, 56.8, 34.4, 21.3, 14.2 | null | [(170.2, None, None), (138.4, None, None), (135.6, None, None), (134.2, None, None), (134.0, None, None), (132.7, None, None), (129.5, None, None), (129.1, None, None), (127.9, None, None), (61.6, None, None), (56.8, None, None), (34.4, None, None), (21.3, None, None), (14.2, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(Sc1ccc(Br)cc1)c1ccc(C)cc1 | 11 | 11 | [0.15050707 0.09257813 0.2888631 0.15429688] | [0.1474693 0.16972657 0.84946742 0.21972658] | 1H NMR | 600 MHz | CDCl3 | 7.37 (d, J = 8.4 Hz, 2H), 7.26 (d, J = 7.8 Hz, 2H), 7.23 (d, J = 8.4 Hz, 2H), 7.11 (d, J = 7.8 Hz, 2H), 5.38 (s, 1H), 4.14 (q, J = 7.1 Hz, 2H), 3.42 (d, J = 15.0 Hz, 1H), 3.14 (d, J = 15.0 Hz, 1H), 2.33 (s, 3H), 1.25 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.37, 7.37), ('d', ['7.8Hz'], '2H', 7.26, 7.26), ('d', ['8.4Hz'], '2H', 7.23, 7.23), ('d', ['7.8Hz'], '2H', 7.11, 7.11), ('s', [], '1H', 5.38, 5.38), ('q', ['7.1Hz'], '2H', 4.14, 4.14), ('d', ['15.0Hz'], '1H', 3.42, 3.42), ('d', ['15.0Hz'], '1H', 3.14, 3.14), ('s', [], '3H', 2.33, 2.33), ('t', [... | 19 | 9 | 19 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(Sc1ccc(Br)cc1)c1ccc(C)cc1 | 11 | 11 | [0.15050707 0.09257813 0.2888631 0.15429688] | [0.1474693 0.16972657 0.84946742 0.21972658] | 13C NMR | 150 MHz | CDCl3 | 170.2, 138.5, 135.6, 134.0, 133.4, 132.1, 129.5, 127.9, 122.2, 61.6, 56.6, 34.4, 21.3, 14.3 | null | [(170.2, None, None), (138.5, None, None), (135.6, None, None), (134.0, None, None), (133.4, None, None), (132.1, None, None), (129.5, None, None), (127.9, None, None), (122.2, None, None), (61.6, None, None), (56.6, None, None), (34.4, None, None), (21.3, None, None), (14.3, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.4c00133 | CCCSC(Sc1ccc(C)cc1)c1ccc(C)cc1 | 11 | 11 | [0.1502309 0.36523441 0.27919751 0.42617189] | [0.14802163 0.44218753 0.84836274 0.49218754] | 1H NMR | 600 MHz | CDCl3 | 7.26-7.23 (m, 2H), 7.22 (d, J = 8.1 Hz, 2H), 7.09 (d, J = 7.8 Hz, 2H), 7.04 (d, J = 7.8 Hz, 2H), 5.05 (s, 1H), 2.68-2.63 (m, 1H), 2.58-2.53 (m, 1H), 2.32 (s, 3H), 2.30 (s, 3H), 1.64-1.57 (m, 2H), 0.95 (t, J = 8.4 Hz, 3H) | null | [('m', [], '2H', 7.26, 7.23), ('d', ['8.1Hz'], '2H', 7.22, 7.22), ('d', ['7.8Hz'], '2H', 7.09, 7.09), ('d', ['7.8Hz'], '2H', 7.04, 7.04), ('s', [], '1H', 5.05, 5.05), ('m', [], '1H', 2.68, 2.63), ('m', [], '1H', 2.58, 2.53), ('s', [], '3H', 2.32, 2.32), ('s', [], '3H', 2.3, 2.3), ('m', [], '2H', 1.64, 1.57), ('t', ['8.... | 22 | 10 | 22 |
10.1021_acs.orglett.4c00133 | CCCSC(Sc1ccc(C)cc1)c1ccc(C)cc1 | 11 | 11 | [0.1502309 0.36523441 0.27919751 0.42617189] | [0.14802163 0.44218753 0.84836274 0.49218754] | 13C NMR | 150 MHz | CDCl3 | 138.0, 137.7, 137.5, 133.2, 131.3, 129.7, 129.3, 127.8, 57.4, 35.1, 22.6, 21.3, 13.7 | null | [(138.0, None, None), (137.7, None, None), (137.5, None, None), (133.2, None, None), (131.3, None, None), (129.7, None, None), (129.3, None, None), (127.8, None, None), (57.4, None, None), (35.1, None, None), (22.6, None, None), (21.3, None, None), (13.7, None, None)] | 18 | 14 | 13 |
10.1021_acs.orglett.4c00133 | CCCCSC(Sc1ccc(C)cc1)c1ccc(C)cc1 | 11 | 11 | [0.15105939 0.63984379 0.31067973 0.71484382] | [0.14802163 0.73320315 0.84836274 0.7832032 ] | 1H NMR | 600 MHz | CDCl3 | 7.26-7.24 (m, 2H), 7.23-7.20 (m, 2H), 7.09 (d, J = 7.8 Hz, 2H), 7.04 (d, J = 7.8 Hz, 2H), 5.05 (s, 1H), 2.68-2.63 (m, 1H), 2.61-2.56 (m, 1H), 2.32 (s, 3H), 2.30 (s, 3H), 1.56-1.51 (m, 2H), 1.39-1.33(m, 2H), 0.87 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.26, 7.24), ('m', [], '2H', 7.23, 7.2), ('d', ['7.8Hz'], '2H', 7.09, 7.09), ('d', ['7.8Hz'], '2H', 7.04, 7.04), ('s', [], '1H', 5.05, 5.05), ('m', [], '1H', 2.68, 2.63), ('m', [], '1H', 2.61, 2.56), ('s', [], '3H', 2.32, 2.32), ('s', [], '3H', 2.3, 2.3), ('m', [], '2H', 1.56, 1.51), ('m', [], '2H', 1.... | 24 | 11 | 24 |
10.1021_acs.orglett.4c00133 | CCCCSC(Sc1ccc(C)cc1)c1ccc(C)cc1 | 11 | 11 | [0.15105939 0.63984379 0.31067973 0.71484382] | [0.14802163 0.73320315 0.84836274 0.7832032 ] | 13C NMR | 150 MHz | CDCl3 | 138.0, 137.7, 137.5, 133.2, 131.3, 129.7, 129.3, 127.8, 57.5, 32.7, 31.3, 22.1, 21.3, 13.8 | null | [(138.0, None, None), (137.7, None, None), (137.5, None, None), (133.2, None, None), (131.3, None, None), (129.7, None, None), (129.3, None, None), (127.8, None, None), (57.5, None, None), (32.7, None, None), (31.3, None, None), (22.1, None, None), (21.3, None, None), (13.8, None, None)] | 19 | 15 | 14 |
10.1021_acs.orglett.4c00133 | CCCCCCSC(Sc1ccc(C)cc1)c1ccc(C)cc1 | 12 | 12 | [0.15105939 0.12734376 0.33967651 0.20234376] | [0.14802163 0.2201172 0.84725811 0.26972657] | 1H NMR | 600 MHz | CDCl3 | 7.25 (d, J = 7.8 Hz, 2H), 7.22 (d, J = 7.8 Hz, 2H), 7.08 (d, J = 7.8 Hz, 2H), 7.04 (d, J = 7.8 Hz, 2H), 5.05 (s, 1H), 2.68-2.63 (m, 1H), 2.61-2.55 (m, 1H), 2.31 (s, 3H), 2.29 (s, 3H), 1.57-1.52 (m, 2H), 1.35-1.30 (m, 2H), 1.28-1.21 (m, 4H), 0.86 (t, J = 6.6 Hz, 3H) | null | [('d', ['7.8Hz'], '2H', 7.25, 7.25), ('d', ['7.8Hz'], '2H', 7.22, 7.22), ('d', ['7.8Hz'], '2H', 7.08, 7.08), ('d', ['7.8Hz'], '2H', 7.04, 7.04), ('s', [], '1H', 5.05, 5.05), ('m', [], '1H', 2.68, 2.63), ('m', [], '1H', 2.61, 2.55), ('s', [], '3H', 2.31, 2.31), ('s', [], '3H', 2.29, 2.29), ('m', [], '2H', 1.57, 1.52), (... | 28 | 13 | 28 |
10.1021_acs.orglett.4c00133 | CCCCCCSC(Sc1ccc(C)cc1)c1ccc(C)cc1 | 12 | 12 | [0.15105939 0.12734376 0.33967651 0.20234376] | [0.14802163 0.2201172 0.84725811 0.26972657] | 13C NMR | 150 MHz | CDCl3 | 138.0, 137.7, 137.5, 133.2, 131.3, 129.6, 129.2, 127.7, 57.5, 33.0, 31.5, 29.1, 28.7, 22.6, 21.3, 14.1 | null | [(138.0, None, None), (137.7, None, None), (137.5, None, None), (133.2, None, None), (131.3, None, None), (129.6, None, None), (129.2, None, None), (127.7, None, None), (57.5, None, None), (33.0, None, None), (31.5, None, None), (29.1, None, None), (28.7, None, None), (22.6, None, None), (21.3, None, None), (14.1, None... | 21 | 17 | 16 |
10.1021_acs.orglett.4c00133 | Cc1ccc(SC(SCC(C)C)c2ccc(C)cc2)cc1 | 12 | 12 | [0.15105939 0.6894532 0.30847045 0.76523443] | [0.14857395 0.78203128 0.84891508 0.83359381] | 1H NMR | 600 MHz | CDCl3 | 7.25 (d, J = 9 Hz, 2H), 7.21 (d, J = 8.4 Hz, 2H), 7.09 (d, J = 7.8 Hz, 2H), 7.04 (d, J = 7.8 Hz, 2H), 5.02 (s, 1H), 2.57 (dd, J = 12.6, 7.2 Hz, 1H), 2.49 (dd, J = 12.6, 7.2 Hz, 1H), 2.32 (s, 3H), 2.30 (s, 3H), 1.85-1.76 (m, 1H), 0.95 (dd, J = 6.6, 5.4 Hz, 6H) | null | [('d', ['9Hz'], '2H', 7.25, 7.25), ('d', ['8.4Hz'], '2H', 7.21, 7.21), ('d', ['7.8Hz'], '2H', 7.09, 7.09), ('d', ['7.8Hz'], '2H', 7.04, 7.04), ('s', [], '1H', 5.02, 5.02), ('dd', ['12.6Hz', '7.2Hz'], '1H', 2.57, 2.57), ('dd', ['12.6Hz', '7.2Hz'], '1H', 2.49, 2.49), ('s', [], '3H', 2.32, 2.32), ('s', [], '3H', 2.3, 2.3)... | 24 | 10 | 24 |
10.1021_acs.orglett.4c00133 | Cc1ccc(SC(SCC(C)C)c2ccc(C)cc2)cc1 | 12 | 12 | [0.15105939 0.6894532 0.30847045 0.76523443] | [0.14857395 0.78203128 0.84891508 0.83359381] | 13C NMR | 150 MHz | CDCl3 | 138.0, 137.7, 137.6, 133.2, 131.3, 129.7, 129.2, 127.8, 58.0, 42.1, 28.5, 22.3, 22.2, 21.3 | null | [(138.0, None, None), (137.7, None, None), (137.6, None, None), (133.2, None, None), (131.3, None, None), (129.7, None, None), (129.2, None, None), (127.8, None, None), (58.0, None, None), (42.1, None, None), (28.5, None, None), (22.3, None, None), (22.2, None, None), (21.3, None, None)] | 19 | 14 | 14 |
10.1021_acs.orglett.4c00133 | Cc1ccc(SC(SC2CCCCC2)c2ccc(C)cc2)cc1 | 13 | 13 | [0.15133554 0.21347657 0.29880486 0.28183596] | [0.14857395 0.29453127 0.84836274 0.34375004] | 1H NMR | 600 MHz | CDCl3 | 7.25-7.24 (m, 2H), 7.19-7.18 (m, 2H), 7.10-7.05 (m, 2H), 7.05-7.00 (m, 2H), 5.12 (s, 1H), 2.96-2.85 (m, 1H), 2.31 (s, 3H), 2.29 (s, 3H), 2.01-1.91 (m, 2H), 1.75-1.71 (m, 2H), 1.60-1.55 (m, 1H), 1.42-1.33 (m, 2H), 1.32-1.22 (m, 3H) | null | [('m', [], '2H', 7.25, 7.24), ('m', [], '2H', 7.19, 7.18), ('m', [], '2H', 7.1, 7.05), ('m', [], '2H', 7.05, 7.0), ('s', [], '1H', 5.12, 5.12), ('m', [], '1H', 2.96, 2.85), ('s', [], '3H', 2.31, 2.31), ('s', [], '3H', 2.29, 2.29), ('m', [], '2H', 2.01, 1.91), ('m', [], '2H', 1.75, 1.71), ('m', [], '1H', 1.6, 1.55), ('m... | 26 | 11 | 26 |
10.1021_acs.orglett.4c00133 | Cc1ccc(SC(SC2CCCCC2)c2ccc(C)cc2)cc1 | 13 | 13 | [0.15133554 0.21347657 0.29880486 0.28183596] | [0.14857395 0.29453127 0.84836274 0.34375004] | 13C NMR | 150 MHz | CDCl3 | 137.9, 137.8, 137.6, 133.1, 131.5, 129.6, 129.2, 127.8, 55.8, 44.7, 33.5, 33.2, 26.0, 21.3 | null | [(137.9, None, None), (137.8, None, None), (137.6, None, None), (133.1, None, None), (131.5, None, None), (129.6, None, None), (129.2, None, None), (127.8, None, None), (55.8, None, None), (44.7, None, None), (33.5, None, None), (33.2, None, None), (26.0, None, None), (21.3, None, None)] | 21 | 15 | 14 |
10.1021_acs.orglett.4c00133 | CCCCCCSC(Sc1ccc(F)cc1)c1ccc(C)cc1 | 13 | 13 | [0.15105939 0.49140629 0.34133345 0.56796877] | [0.14802163 0.5855469 0.84836274 0.6355469 ] | 1H NMR | 600 MHz | CDCl3 | 7.30-7.27 (m, 2H), 7.21-7.19 (m, 2H), 7.08 (d, J = 7.8 Hz, 2H), 6.94-6.91 (m, 2H), 5.02 (s, 1H), 2.72-2.63 (m, 1H), 2.64-2.56 (m, 1H), 2.32 (s, 3H), 1.60-1.53 (m, 2H), 1.37-1.32 (m, 2H), 1.30-1.21 (m, 4H), 0.87 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.3, 7.27), ('m', [], '2H', 7.21, 7.19), ('d', ['7.8Hz'], '2H', 7.08, 7.08), ('m', [], '2H', 6.94, 6.91), ('s', [], '1H', 5.02, 5.02), ('m', [], '1H', 2.72, 2.63), ('m', [], '1H', 2.64, 2.56), ('s', [], '3H', 2.32, 2.32), ('m', [], '2H', 1.6, 1.53), ('m', [], '2H', 1.37, 1.32), ('m', [], '4H', 1.3, 1.2... | 25 | 12 | 25 |
10.1021_acs.orglett.4c00133 | CCCCCCSC(Sc1ccc(F)cc1)c1ccc(C)cc1 | 13 | 13 | [0.15105939 0.49140629 0.34133345 0.56796877] | [0.14802163 0.5855469 0.84836274 0.6355469 ] | 13C NMR | 150 MHz | CDCl3 | 162.9 (d, J = 248.5 Hz), 137.5 (d, J = 119.8 Hz), 135.9 (d, J = 7.7 Hz), 129.6 (d, J = 3.3 Hz), 129.3, 127.7, 116.0, 115.9, 57.9, 33.1, 31.5, 29.2, 28.7, 22.6, 21.3, 14.2 | null | [(162.9, 'd', 248.5), (137.5, 'd', 119.8), (135.9, 'd', 7.7), (129.6, 'd', 3.3), (129.3, None, None), (127.7, None, None), (116.0, None, None), (115.9, None, None), (57.9, None, None), (33.1, None, None), (31.5, None, None), (29.2, None, None), (28.7, None, None), (22.6, None, None), (21.3, None, None), (14.2, None, No... | 20 | 16 | 16 |
10.1021_acs.orglett.4c00133 | Cc1ccc(C(SCC(C)C)Sc2ccc(F)cc2)cc1 | 13 | 14 | [0.15078323 0.78671881 0.27919751 0.84921881] | [0.14802163 0.08964844 0.84725811 0.13945314] | 1H NMR | 600 MHz | CDCl3 | 7.30-7.28 (m, 2H), 7.21 (d, J = 7.8 Hz, 2H), 7.09 (d, J = 7.8 Hz, 2H), 6.94-6.91 (m, 2H), 5.00 (s, 1H), 2.60-2.57 (m, 1H), 2.53-2.50 (m, 1H), 2.33 (s, 3H), 1.83-1.79 (m, 1H), 0.97 (t, J = 5.4 Hz, 6H) | null | [('m', [], '2H', 7.3, 7.28), ('d', ['7.8Hz'], '2H', 7.21, 7.21), ('d', ['7.8Hz'], '2H', 7.09, 7.09), ('m', [], '2H', 6.94, 6.91), ('s', [], '1H', 5.0, 5.0), ('m', [], '1H', 2.6, 2.57), ('m', [], '1H', 2.53, 2.5), ('s', [], '3H', 2.33, 2.33), ('m', [], '1H', 1.83, 1.79), ('t', ['5.4Hz'], '6H', 0.97, 0.97)] | 21 | 9 | 21 |
10.1021_acs.orglett.4c00133 | Cc1ccc(C(SCC(C)C)Sc2ccc(F)cc2)cc1 | 13 | 14 | [0.15078323 0.78671881 0.27919751 0.84921881] | [0.14802163 0.08964844 0.84725811 0.13945314] | 13C NMR | 150 MHz | CDCl3 | 162.9 (d, J = 248.4 Hz), 137.9, 137.1, 135.9 (d, J = 7.8 Hz), 129.6 (d, J = 3.3 Hz), 129.3, 127.7,115.9 (d, J = 21.8 Hz), 58.4, 42.1, 28.5, 22.3, 22.2, 21.3 | null | [(162.9, 'd', 248.4), (137.9, None, None), (137.1, None, None), (135.9, 'd', 7.8), (129.6, 'd', 3.3), (129.3, None, None), (127.7, None, None), (115.9, 'd', 21.8), (58.4, None, None), (42.1, None, None), (28.5, None, None), (22.3, None, None), (22.2, None, None), (21.3, None, None)] | 18 | 13 | 14 |
10.1021_acs.orglett.4c00133 | Cc1ccc(C(SCc2ccccc2)Sc2ccc(Cl)cc2)cc1 | 14 | 14 | [0.15105939 0.28203126 0.29852869 0.34765629] | [0.14802163 0.3621094 0.84836274 0.41210941] | 1H NMR | 600 MHz | CDCl3 | 7.31-7.23 (m, 5H), 7.17 (d, J = 7.8 Hz, 2H), 7.14 (d, J = 8.4 Hz, 2H), 7.11-7.07 (m, 4H), 4.81 (s, 1H), 3.90 (d, J = 13.8 Hz, 1H), 3.69 (d, J = 13.2 Hz, 1H), 2.31 (s, 3H) | null | [('m', [], '5H', 7.31, 7.23), ('d', ['7.8Hz'], '2H', 7.17, 7.17), ('d', ['8.4Hz'], '2H', 7.14, 7.14), ('m', [], '4H', 7.11, 7.07), ('s', [], '1H', 4.81, 4.81), ('d', ['13.8Hz'], '1H', 3.9, 3.9), ('d', ['13.2Hz'], '1H', 3.69, 3.69), ('s', [], '3H', 2.31, 2.31)] | 19 | 10 | 19 |
10.1021_acs.orglett.4c00133 | Cc1ccc(C(SCc2ccccc2)Sc2ccc(Cl)cc2)cc1 | 14 | 14 | [0.15105939 0.28203126 0.29852869 0.34765629] | [0.14802163 0.3621094 0.84836274 0.41210941] | 13C NMR | 150 MHz | CDCl3 | 138.1, 137.4, 136.3, 133.8, 133.7, 133.1, 129.4, 129.2, 129.0, 128.7, 128.0, 127.4, 55.5, 37.2, 21.3 | null | [(138.1, None, None), (137.4, None, None), (136.3, None, None), (133.8, None, None), (133.7, None, None), (133.1, None, None), (129.4, None, None), (129.2, None, None), (129.0, None, None), (128.7, None, None), (128.0, None, None), (127.4, None, None), (55.5, None, None), (37.2, None, None), (21.3, None, None)] | 21 | 15 | 15 |
10.1021_acs.orglett.4c00133 | CCCSC(Sc1ccc(OC)cc1)c1ccc(C)cc1 | 15 | 15 | [0.15105939 0.09614259 0.31399364 0.16953125] | [0.14857395 0.18222657 0.84836274 0.23222657] | 1H NMR | 600 MHz | CDCl3 | 7.26 (d, J = 7.2 Hz, 2H), 7.19 (d, J = 7.8 Hz, 2H), 7.07 (d, J = 7.8 Hz, 2H), 6.77 (d, J = 8.4 Hz, 2H), 4.96 (s, 1H), 3.78 (s, 3H), 2.77-2.63 (m, 1H), 2.58-2.53 (m, 1H), 2.32 (s, 3H), 1.64-1.56 (m, 2H), 0.95 (t, J = 7.2 Hz, 3H) | null | [('d', ['7.2Hz'], '2H', 7.26, 7.26), ('d', ['7.8Hz'], '2H', 7.19, 7.19), ('d', ['7.8Hz'], '2H', 7.07, 7.07), ('d', ['8.4Hz'], '2H', 6.77, 6.77), ('s', [], '1H', 4.96, 4.96), ('s', [], '3H', 3.78, 3.78), ('m', [], '1H', 2.77, 2.63), ('m', [], '1H', 2.58, 2.53), ('s', [], '3H', 2.32, 2.32), ('m', [], '2H', 1.64, 1.56), (... | 22 | 10 | 22 |
10.1021_acs.orglett.4c00133 | CCCSC(Sc1ccc(OC)cc1)c1ccc(C)cc1 | 15 | 15 | [0.15105939 0.09614259 0.31399364 0.16953125] | [0.14857395 0.18222657 0.84836274 0.23222657] | 13C NMR | 150 MHz | CDCl3 | 160.0, 137.6, 137.5, 136.2, 129.2, 127.8, 125.0, 114.4, 58.2, 55.4, 35.1, 22.6, 21.3, 13.7 | null | [(160.0, None, None), (137.6, None, None), (137.5, None, None), (136.2, None, None), (129.2, None, None), (127.8, None, None), (125.0, None, None), (114.4, None, None), (58.2, None, None), (55.4, None, None), (35.1, None, None), (22.6, None, None), (21.3, None, None), (13.7, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.4c00133 | CCCSC(Sc1ccoc1C)c1ccc(C)cc1 | 15 | 15 | [0.15078323 0.38203126 0.29852869 0.45078127] | [0.14802163 0.47421877 0.84836274 0.52421878] | 1H NMR | 600 MHz | CDCl3 | 7.21 (d, J = 1.8 Hz, 1H), 7.17-7.14 (m, 2H), 7.07 (d, J = 7.8 Hz, 2H), 6.18 (d, J = 1.8 Hz, 1H), 4.83 (s, 1H), 2.70-2.66 (m, 1H), 2.62-2.57 (m, 1H), 2.33 (s, 3H), 2.02 (s, 3H), 1.66-1.59 (m, 2H), 0.98 (s, 3H) | null | [('d', ['1.8Hz'], '1H', 7.21, 7.21), ('m', [], '2H', 7.17, 7.14), ('d', ['7.8Hz'], '2H', 7.07, 7.07), ('d', ['1.8Hz'], '1H', 6.18, 6.18), ('s', [], '1H', 4.83, 4.83), ('m', [], '1H', 2.7, 2.66), ('m', [], '1H', 2.62, 2.57), ('s', [], '3H', 2.33, 2.33), ('s', [], '3H', 2.02, 2.02), ('m', [], '2H', 1.66, 1.59), ('s', [],... | 20 | 10 | 20 |
10.1021_acs.orglett.4c00133 | Cc1ccc(C(SCCC)SCCC)cc1 | 16 | 16 | [0.15133554 0.16210938 0.29852869 0.23203125] | [0.14857395 0.24121096 0.84725811 0.27207033] | 1H NMR | 600 MHz | CDCl3 | 7.33 (d, J = 8.4 Hz, 2H), 7.13 (d, J = 7.8 Hz, 2H), 4.85 (s, 1H), 2.59-2.53 (m, 2H), 2.51-2.46 (m, 2H), 2.34 (s, 3H), 1.60-1.56 (m, 4H), 0.95 (t, J = 7.2 Hz, 6H) | null | [('d', ['8.4Hz'], '2H', 7.33, 7.33), ('d', ['7.8Hz'], '2H', 7.13, 7.13), ('s', [], '1H', 4.85, 4.85), ('m', [], '2H', 2.59, 2.53), ('m', [], '2H', 2.51, 2.46), ('s', [], '3H', 2.34, 2.34), ('m', [], '4H', 1.6, 1.56), ('t', ['7.2Hz'], '6H', 0.95, 0.95)] | 22 | 7 | 22 |
10.1021_acs.orglett.4c00133 | Cc1ccc(C(SCCC)SCCC)cc1 | 16 | 16 | [0.15133554 0.16210938 0.29852869 0.23203125] | [0.14857395 0.24121096 0.84725811 0.27207033] | 13C NMR | 150 MHz | CDCl3 | 137.7, 137.6, 129.3, 127.7, 53.0, 34.4, 22.7, 21.3, 13.7 | null | [(137.7, None, None), (137.6, None, None), (129.3, None, None), (127.7, None, None), (53.0, None, None), (34.4, None, None), (22.7, None, None), (21.3, None, None), (13.7, None, None)] | 14 | 9 | 9 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(SCC(=O)OCC)c1ccc(C)cc1 | 16 | 16 | [0.15105939 0.38085941 0.33001091 0.45664065] | [0.14857395 0.46484379 0.84946742 0.49609379] | 1H NMR | 600 MHz | CDCl3 | 7.34 (d, J = 8.2 Hz, 2H), 7.14 (d, J = 7.8 Hz, 2H), 5.31 (s, 1H), 4.14 (q, J = 7.1 Hz, 4H), 3.40 (d, J = 15.1 Hz, 2H), 3.16 (d, J = 15.1 Hz, 2H), 2.33 (s, 3H), 1.26 (t, J = 7.2 Hz, 6H) | null | [('d', ['8.2Hz'], '2H', 7.34, 7.34), ('d', ['7.8Hz'], '2H', 7.14, 7.14), ('s', [], '1H', 5.31, 5.31), ('q', ['7.1Hz'], '4H', 4.14, 4.14), ('d', ['15.1Hz'], '2H', 3.4, 3.4), ('d', ['15.1Hz'], '2H', 3.16, 3.16), ('s', [], '3H', 2.33, 2.33), ('t', ['7.2Hz'], '6H', 1.26, 1.26)] | 22 | 7 | 22 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(O[Si](CC)(CC)CC)c1ccc(C)cc1 | 16 | 16 | [0.15105939 0.61601565 0.33028706 0.66367193] | [0.14912627 0.67226564 0.84725811 0.70351564] | 1H NMR | 600 MHz | CDCl3 | 7.33 (d, J = 7.8 Hz, 2H), 7.13 (d, J = 7.8 Hz, 2H), 6.10 (s, 1H), 4.18-4.10 (m, 2H), 3.39 (d, J = 15.0 Hz, 1H), 3.12 (d, J = 15.0 Hz, 1H), 2.33 (s, 3H), 1.26 (t, J = 7.2 Hz, 3H), 0.92 (t, J = 8.0 Hz, 9H), 0.62 (qd, J = 7.8, 2.5 Hz, 6H) | null | [('d', ['7.8Hz'], '2H', 7.33, 7.33), ('d', ['7.8Hz'], '2H', 7.13, 7.13), ('s', [], '1H', 6.1, 6.1), ('m', [], '2H', 4.18, 4.1), ('d', ['15.0Hz'], '1H', 3.39, 3.39), ('d', ['15.0Hz'], '1H', 3.12, 3.12), ('s', [], '3H', 2.33, 2.33), ('t', ['7.2Hz'], '3H', 1.26, 1.26), ('t', ['8.0Hz'], '9H', 0.92, 0.92), ('qd', ['7.8Hz', ... | 30 | 9 | 30 |
10.1021_acs.orglett.4c00133 | CCOC(=O)CSC(O[Si](CC)(CC)CC)c1ccc(C)cc1 | 16 | 16 | [0.15105939 0.61601565 0.33028706 0.66367193] | [0.14912627 0.67226564 0.84725811 0.70351564] | 13C NMR | 150 MHz | CDCl3 | 170.8, 138.6, 137.9, 128.9, 126.2, 78.7, 61.3, 31.5, 21.3, 14.2, 6.8, 4.8 | null | [(170.8, None, None), (138.6, None, None), (137.9, None, None), (128.9, None, None), (126.2, None, None), (78.7, None, None), (61.3, None, None), (31.5, None, None), (21.3, None, None), (14.2, None, None), (6.8, None, None), (4.8, None, None)] | 18 | 12 | 12 |
10.1002_chem.201602755 | O=C1OI(O)c2ccccc21 | 1 | 1 | [0.58538604 0.1701172 0.69558826 0.22988283] | [0.1132353 0.27226564 0.88363977 0.41601566] | 1H NMR | 400 MHz | not_known | 8.02 (dd, 1 H, J = 7.7, 1.4 Hz, ArH), 7.97 (m, 1 H, ArH), 7.85 (dd, 1 H, J = 8.2, 0.7 Hz, ArH), 7.71 (td, 1 H, J = 7.6, 1.2 Hz, ArH) | null | [('dd', ['7.7Hz', '1.4Hz'], '1H', 8.02, 8.02), ('m', [], '1H', 7.97, 7.97), ('dd', ['8.2Hz', '0.7Hz'], '1H', 7.85, 7.85), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.71, 7.71)] | 5 | 5 | 4 |
10.1002_chem.201602755 | O=C1OI(O)c2ccccc21 | 1 | 1 | [0.58538604 0.1701172 0.69558826 0.22988283] | [0.1132353 0.27226564 0.88363977 0.41601566] | 13C NMR | 101 MHz | not_known | 167.7, 134.5, 131.5, 131.1, 130.4, 126.3, 120.4 | null | [(167.7, None, None), (134.5, None, None), (131.5, None, None), (131.1, None, None), (130.4, None, None), (126.3, None, None), (120.4, None, None)] | 7 | 7 | 7 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#C[Si](C)(C)C | 1 | 1 | [0.58740813 0.57226566 0.71479782 0.58320317] | [0.11272979 0.6273438 0.88465084 0.85625003] | 1H NMR | 400 MHz | CDCl3 | 0.99 (t, J = 7.9 Hz, 9H, TES), 0.59 (q, J = 7.9 Hz, 6H, TES), 0.17 (s, 9H, TMS) | null | [('t', ['7.9Hz'], '9H', 0.99, 0.99), ('q', ['7.9Hz'], '6H', 0.59, 0.59), ('s', [], '9H', 0.17, 0.17)] | 24 | 3 | 24 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#C[Si](C)(C)C | 1 | 1 | [0.58740813 0.57226566 0.71479782 0.58320317] | [0.11272979 0.6273438 0.88465084 0.85625003] | 13C NMR | 101 MHz | CDCl3 | 115.38, 111.19, 7.38, 4.29, 0.00 | null | [(115.38, None, None), (111.19, None, None), (7.38, None, None), (4.29, None, None), (0.0, None, None)] | 11 | 5 | 5 |
10.1002_chem.201602755 | CC(C)[Si](C(C)C)(C(C)C)C#C[Si](C)(C)C | 2 | 2 | [0.5965074 0.23476564 0.72794123 0.24570315] | [0.11222427 0.29277345 0.88465084 0.51953129] | 1H NMR | 400 MHz | CDCl3 | 1.06 (m, 21 H, TIPS), 0.17 (s, 9 H, TMS) | null | [('m', [], '21H', 1.06, 1.06), ('s', [], '9H', 0.17, 0.17)] | 30 | 3 | 30 |
10.1002_chem.201602755 | C[Si](C)(C)C#CI1OC(=O)c2ccccc21 | 2 | 2 | [0.59145226 0.61992191 0.75928313 0.68085942] | [0.1132353 0.72343753 0.88515627 0.84687505] | 1H NMR | 400 MHz | CDCl3 | 8.42 (dd, J = 6.4, 1.9 Hz, 1 H, ArH), 8.19 (m, 1 H, ArH), 7.78 (m, 2 H, ArH), 0.32 (s, 9 H, TMS) | null | [('dd', ['6.4Hz', '1.9Hz'], '1H', 8.42, 8.42), ('m', [], '1H', 8.19, 8.19), ('m', [], '2H', 7.78, 7.78), ('s', [], '9H', 0.32, 0.32)] | 13 | 5 | 13 |
10.1002_chem.201602755 | C[Si](C)(C)C#CI1OC(=O)c2ccccc21 | 2 | 2 | [0.59145226 0.61992191 0.75928313 0.68085942] | [0.1132353 0.72343753 0.88515627 0.84687505] | 13C NMR | 101 MHz | CDCl3 | 166.4, 134.9, 132.6, 131.7, 131.4, 126.1, 117.2, 115.4, 64.2,-0.5 | null | [(166.4, None, None), (134.9, None, None), (132.6, None, None), (131.7, None, None), (131.4, None, None), (126.1, None, None), (117.2, None, None), (115.4, None, None), (64.2, None, None), (-0.5, None, None)] | 12 | 10 | 10 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CI1OC(=O)c2ccccc21 | 3 | 3 | [0.59347429 0.44335941 0.75928313 0.50429689] | [0.11272979 0.54687504 0.88465084 0.79843756] | 1H NMR | 400 MHz | CDCl3 | 8.40 (m, 1 H, ArH), 8.24 (m, 1 H, ArH), 7.75 (m, 2 H, ArH), 1.06 (t, J = 8.0 Hz, 9 H, TES), 0.73 (q, J = 8.0 Hz; 6H, TES) | null | [('m', [], '1H', 8.4, 8.4), ('m', [], '1H', 8.24, 8.24), ('m', [], '2H', 7.75, 7.75), ('t', ['8.0Hz'], '9H', 1.06, 1.06), ('q', ['8.0Hz'], '6H', 0.73, 0.73)] | 19 | 6 | 19 |
10.1002_chem.201602755 | CC(C)[Si](C(C)C)(C(C)C)C#CI1OC(=O)c2ccccc21 | 4 | 4 | [0.57729783 0.09296876 0.7471508 0.15371094] | [0.11272979 0.19658204 0.88515627 0.42617189] | 1H NMR | 400 MHz | CDCl3 | 8.42 (m, 1 H, ArH), 8.29 (m, 1 H, ArH), 7.76 (m, 2 H, ArH), 1.16 (m, 21 H, TIPS) | null | [('m', [], '1H', 8.42, 8.42), ('m', [], '1H', 8.29, 8.29), ('m', [], '2H', 7.76, 7.76), ('m', [], '21H', 1.16, 1.16)] | 25 | 6 | 25 |
10.1002_chem.201602755 | CC(C)[Si](C(C)C)(C(C)C)C#CI1OC(=O)c2ccccc21 | 4 | 4 | [0.57729783 0.09296876 0.7471508 0.15371094] | [0.11272979 0.19658204 0.88515627 0.42617189] | 13C NMR | 101 MHz | CDCl3 | 166.4, 134.6, 132.3, 131.4, 131.4, 126.1, 115.6, 114.1, 64.6, 18.4, 11.1 | null | [(166.4, None, None), (134.6, None, None), (132.3, None, None), (131.4, None, None), (131.4, None, None), (126.1, None, None), (115.6, None, None), (114.1, None, None), (64.6, None, None), (18.4, None, None), (11.1, None, None)] | 18 | 11 | 11 |
10.1002_chem.201602755 | CC#CI1OC(=O)c2ccccc21 | 5 | 5 | [0.62380518 0.21484377 0.76433828 0.27500002] | [0.11222427 0.32031252 0.88465084 0.6117188 ] | 1H NMR | 400 MHz | CDCl3 | 8.41 (m, 1 H, ArH), 8.18 (m, 1 H, ArH), 7.76 (m, 2 H, ArH), 2.28 (s, 3 H, CH3) | null | [('m', [], '1H', 8.41, 8.41), ('m', [], '1H', 8.18, 8.18), ('m', [], '2H', 7.76, 7.76), ('s', [], '3H', 2.28, 2.28)] | 7 | 5 | 7 |
10.1002_chem.201602755 | CC#CI1OC(=O)c2ccccc21 | 5 | 5 | [0.62380518 0.21484377 0.76433828 0.27500002] | [0.11222427 0.32031252 0.88465084 0.6117188 ] | 13C NMR | 101 MHz | CDCl3 | 166.7, 134.8, 132.5, 131.6, 126.4, 117.4, 115.6, 105.1, 39.0, 5.7 | null | [(166.7, None, None), (134.8, None, None), (132.5, None, None), (131.6, None, None), (126.4, None, None), (117.4, None, None), (115.6, None, None), (105.1, None, None), (39.0, None, None), (5.7, None, None)] | 10 | 10 | 10 |
10.1002_chem.201602755 | O=C1OI(C#CCCCCl)c2ccccc21 | 6 | 6 | [0.58134196 0.09296876 0.77545959 0.15371094] | [0.11222427 0.19990235 0.88465084 0.47109377] | 1H NMR | 400 MHz | CDCl3 | 8.41-8.34 (m, 1 H, ArH), 8.22-8.13 (m, 1 H, ArH), 7.82-7.68 (m, 2 H, ArH), 3.71 (t, 2 H, J = 6.1 Hz, ClCH2CH2), 2.82 (t, 2 H, J = 6.9 Hz, CCCH2CH2), 2.18-2.05 (m, 2 H, ClCH2CH2) | null | [('m', [], '1H', 8.41, 8.34), ('m', [], '1H', 8.22, 8.13), ('m', [], '2H', 7.82, 7.68), ('t', ['6.1Hz'], '2H', 3.71, 3.71), ('t', ['6.9Hz'], '2H', 2.82, 2.82), ('m', [], '2H', 2.18, 2.05)] | 10 | 7 | 10 |
10.1002_chem.201602755 | O=C1OI(C#CCCCCl)c2ccccc21 | 6 | 6 | [0.58134196 0.09296876 0.77545959 0.15371094] | [0.11222427 0.19990235 0.88465084 0.47109377] | 13C NMR | 101 MHz | CDCl3 | 166.8, 134.9, 132.5, 131.6, 131.6, 126.4, 115.8, 107.1, 43.4, 41.2, 30.7, 18.0 | null | [(166.8, None, None), (134.9, None, None), (132.5, None, None), (131.6, None, None), (131.6, None, None), (126.4, None, None), (115.8, None, None), (107.1, None, None), (43.4, None, None), (41.2, None, None), (30.7, None, None), (18.0, None, None)] | 12 | 12 | 12 |
10.1002_chem.201602755 | CC(C)[Si](C(C)C)(C(C)C)C#CSc1ccccc1 | 9 | 9 | [0.43929231 0.09257813 0.55657171 0.18066408] | [0.1132353 0.20527345 0.88363977 0.26113283] | 1H NMR | 400 MHz | not_known | 7.44 (m, 2 H, ArH), 7.34 (m, 2 H, ArH), 7.22 (m, 1 H, ArH), 1.12 (m, 21 H, TIPS) | null | [('m', [], '2H', 7.44, 7.44), ('m', [], '2H', 7.34, 7.34), ('m', [], '1H', 7.22, 7.22), ('m', [], '21H', 1.12, 1.12)] | 26 | 5 | 26 |
10.1002_chem.201602755 | CC(C)[Si](C(C)C)(C(C)C)C#CSc1ccccc1 | 9 | 9 | [0.43929231 0.09257813 0.55657171 0.18066408] | [0.1132353 0.20527345 0.88363977 0.26113283] | 13C NMR | 101 MHz | CDCl3 | 132.9, 129.3, 126.5, 126.1, 103.4, 91.1, 18.8, 11.5 | null | [(132.9, None, None), (129.3, None, None), (126.5, None, None), (126.1, None, None), (103.4, None, None), (91.1, None, None), (18.8, None, None), (11.5, None, None)] | 17 | 8 | 8 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSc1ccccc1 | 9 | 9 | [0.44586401 0.47070316 0.55303312 0.56054691] | [0.1132353 0.58359377 0.88363977 0.64140628] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.32 (m, 2H, Ar-H), 7.30-7.23 (m, 2H, Ar-H), 7.17-7.11 (m, 1H, Ar-H), 0.97 (t, J = 7.9 Hz, 9H, TES), 0.61 (q, J = 7.7 Hz, 6H, TES) | null | [('m', [], '2H', 7.38, 7.32), ('m', [], '2H', 7.3, 7.23), ('m', [], '1H', 7.17, 7.11), ('t', ['7.9Hz'], '9H', 0.97, 0.97), ('q', ['7.7Hz'], '6H', 0.61, 0.61)] | 20 | 5 | 20 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSc1ccccc1 | 9 | 9 | [0.44586401 0.47070316 0.55303312 0.56054691] | [0.1132353 0.58359377 0.88363977 0.64140628] | 13C NMR | 101 MHz | CDCl3 | 132.4, 129.0, 126.2, 125.9, 104.1, 90.6, 7.3, 4.2 | null | [(132.4, None, None), (129.0, None, None), (126.2, None, None), (125.9, None, None), (104.1, None, None), (90.6, None, None), (7.3, None, None), (4.2, None, None)] | 14 | 8 | 8 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSc1ccc(OC)cc1 | 10 | 10 | [0.44485299 0.09277345 0.55303312 0.20800783] | [0.1132353 0.22265627 0.8856618 0.30976565] | 1H NMR | 400 MHz | CDCl3 | 7.36 (d, J = 8.9 Hz, 2H, Ar-H), 6.89 (d, J = 8.9 Hz, 2H, Ar-H), 3.80 (s, 3H, OMe), 1.02 (t, J = 7.9 Hz, 9H, TES), 0.66 (q, J = 7.9 Hz, 6H, TES) | null | [('d', ['8.9Hz'], '2H', 7.36, 7.36), ('d', ['8.9Hz'], '2H', 6.89, 6.89), ('s', [], '3H', 3.8, 3.8), ('t', ['7.9Hz'], '9H', 1.02, 1.02), ('q', ['7.9Hz'], '6H', 0.66, 0.66)] | 22 | 5 | 22 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSc1ccc(OC)cc1 | 10 | 10 | [0.44485299 0.09277345 0.55303312 0.20800783] | [0.1132353 0.22265627 0.8856618 0.30976565] | 13C NMR | 101 MHz | CDCl3 | 158.7, 128.2, 122.5, 114.8, 102.3, 92.1, 55.2, 7.3, 4.2 | null | [(158.7, None, None), (128.2, None, None), (122.5, None, None), (114.8, None, None), (102.3, None, None), (92.1, None, None), (55.2, None, None), (7.3, None, None), (4.2, None, None)] | 15 | 9 | 9 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSc1ccccc1OC | 10 | 10 | [0.43272061 0.48867189 0.56516545 0.57539067] | [0.11222427 0.59687505 0.88465084 0.68125006] | 1H NMR | 400 MHz | CDCl3 | 7.54 (dd, J = 7.8, 1.6 Hz, 1H, Ar-H), 7.11 (ddd, J = 8.1, 7.4, 1.6 Hz, 1H, Ar-H), 6.93 (td, J = 7.6, 1.2 Hz, 1H, Ar-H), 6.75 (dd, J = 8.1, 1.1 Hz, 1H, Ar-H), 3.78 (s, 3H, OMe), 0.96 (t, J = 7.9 Hz, 9H, TES), 0.66-0.41 (m, 6H, TES) | null | [('dd', ['7.8Hz', '1.6Hz'], '1H', 7.54, 7.54), ('ddd', ['8.1Hz', '7.4Hz', '1.6Hz'], '1H', 7.11, 7.11), ('td', ['7.6Hz', '1.2Hz'], '1H', 6.93, 6.93), ('dd', ['8.1Hz', '1.1Hz'], '1H', 6.75, 6.75), ('s', [], '3H', 3.78, 3.78), ('t', ['7.9Hz'], '9H', 0.96, 0.96), ('m', [], '6H', 0.66, 0.41)] | 22 | 7 | 22 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSc1ccccc1OC | 10 | 10 | [0.43272061 0.48867189 0.56516545 0.57539067] | [0.11222427 0.59687505 0.88465084 0.68125006] | 13C NMR | 101 MHz | CDCl3 | 155.0, 127.0, 126.3, 121.5, 121.0, 110.2, 104.4, 90.6, 55.7, 7.3, 4.2 | null | [(155.0, None, None), (127.0, None, None), (126.3, None, None), (121.5, None, None), (121.0, None, None), (110.2, None, None), (104.4, None, None), (90.6, None, None), (55.7, None, None), (7.3, None, None), (4.2, None, None)] | 15 | 11 | 11 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSc1ccc(Br)cc1 | 11 | 11 | [0.44535848 0.09277345 0.55303312 0.20429688] | [0.1132353 0.21914064 0.88363977 0.30546876] | 1H NMR | 400 MHz | CDCl3 | 7.46 (d, J = 8.6 Hz, 2H, Ar-H), 7.29 (d, J = 8.6 Hz, 2H, Ar-H), 1.03 (t, J = 7.9 Hz, 9H, TES), 0.78-0.54 (m, 6H, TES) | null | [('d', ['8.6Hz'], '2H', 7.46, 7.46), ('d', ['8.6Hz'], '2H', 7.29, 7.29), ('t', ['7.9Hz'], '9H', 1.03, 1.03), ('m', [], '6H', 0.78, 0.54)] | 19 | 4 | 19 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSc1ccc(Br)cc1 | 11 | 11 | [0.44535848 0.09277345 0.55303312 0.20429688] | [0.1132353 0.21914064 0.88363977 0.30546876] | 13C NMR | 101 MHz | CDCl3 | 132.2, 131.9, 127.6, 120.2, 105.1, 89.9, 7.5, 4.4 | null | [(132.2, None, None), (131.9, None, None), (127.6, None, None), (120.2, None, None), (105.1, None, None), (89.9, None, None), (7.5, None, None), (4.4, None, None)] | 14 | 8 | 8 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSc1ccc(C(F)(F)F)cc1 | 11 | 11 | [0.44485299 0.48515628 0.55353865 0.59765629] | [0.11222427 0.61328129 0.88465084 0.69921883] | 1H NMR | 400 MHz | CDCl3 | 7.51 (d, J = 8.3 Hz, 2H, Ar-H), 7.45 (d, J = 8.3 Hz, 2H, Ar-H), 0.97 (t, J = 7.9 Hz, 9H, TES), 0.62 (q, J = 7.9 Hz, 6H, TES) | null | [('d', ['8.3Hz'], '2H', 7.51, 7.51), ('d', ['8.3Hz'], '2H', 7.45, 7.45), ('t', ['7.9Hz'], '9H', 0.97, 0.97), ('q', ['7.9Hz'], '6H', 0.62, 0.62)] | 19 | 4 | 19 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSc1ccc(C(F)(F)F)cc1 | 11 | 11 | [0.44485299 0.48515628 0.55353865 0.59765629] | [0.11222427 0.61328129 0.88465084 0.69921883] | 13C NMR | 101 MHz | CDCl3 | 138.0, 128.6 (q, J = 32.8 Hz), 126.0 (q, J = 3.9 Hz), 125.7, 124.0 (q, J = 271.9 Hz), 106.3, 88.9, 7.5, 4.3 | null | [(138.0, None, None), (128.6, 'q', 32.8), (126.0, 'q', 3.9), (125.7, None, None), (124.0, 'q', 271.9), (106.3, None, None), (88.9, None, None), (7.5, None, None), (4.3, None, None)] | 15 | 9 | 9 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSCCCCC | 12 | 12 | [0.43221512 0.09257813 0.56567099 0.19843751] | [0.11222427 0.21289064 0.88465084 0.30078127] | 1H NMR | 400 MHz | CDCl3 | 2.55 (t, J = 7.3 Hz, 2H, CH2), 1.59 (p, J = 7.3 Hz, 2H, CH2), 1.30-1.11 (m, 4H, CH2), 0.82 (t, J = 7.9 Hz, 9H, TES), 0.74 (t, J = 7.1 Hz, 3H, CH3), 0.52-0.34 (m, 6H, TES) | null | [('t', ['7.3Hz'], '2H', 2.55, 2.55), ('p', ['7.3Hz'], '2H', 1.59, 1.59), ('m', [], '4H', 1.3, 1.11), ('t', ['7.9Hz'], '9H', 0.82, 0.82), ('t', ['7.1Hz'], '3H', 0.74, 0.74), ('m', [], '6H', 0.52, 0.34)] | 26 | 7 | 26 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSCCCCC | 12 | 12 | [0.43221512 0.09257813 0.56567099 0.19843751] | [0.11222427 0.21289064 0.88465084 0.30078127] | 13C NMR | 101 MHz | CDCl3 | 97.9, 95.6, 35.7, 30.3, 28.7, 22.2, 13.9, 7.5, 4.5 | null | [(97.9, None, None), (95.6, None, None), (35.7, None, None), (30.3, None, None), (28.7, None, None), (22.2, None, None), (13.9, None, None), (7.5, None, None), (4.5, None, None)] | 13 | 9 | 9 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSCc1ccccc1 | 14 | 14 | [0.42109376 0.09267579 0.57426473 0.17568361] | [0.11272979 0.19121095 0.88363977 0.27734377] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.13 (m, 5H, Ar-H), 3.79 (s, 2H, CH2), 0.80 (t, J = 7.9 Hz, 9H, TES), 0.42 (q, J = 7.9 Hz, 6H, TES) | null | [('m', [], '5H', 7.27, 7.13), ('s', [], '2H', 3.79, 3.79), ('t', ['7.9Hz'], '9H', 0.8, 0.8), ('q', ['7.9Hz'], '6H', 0.42, 0.42)] | 22 | 6 | 22 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C#CSCc1ccccc1 | 14 | 14 | [0.42109376 0.09267579 0.57426473 0.17568361] | [0.11272979 0.19121095 0.88363977 0.27734377] | 13C NMR | 101 MHz | CDCl3 | 136.7, 129.2, 128.6, 127.8, 100.0, 95.0, 40.5, 7.5, 4.5 | null | [(136.7, None, None), (129.2, None, None), (128.6, None, None), (127.8, None, None), (100.0, None, None), (95.0, None, None), (40.5, None, None), (7.5, None, None), (4.5, None, None)] | 15 | 9 | 9 |
10.1002_chem.201602755 | C[Si](C)(C)C#CSc1ccccc1 | 14 | 14 | [0.4428309 0.48554692 0.55454967 0.57382815] | [0.11374082 0.59218752 0.88465084 0.6484375 ] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.29 (m, 2H, Ar-H), 7.27-7.21 (m, 2H, Ar-H), 7.16-7.08 (m, 1H, Ar-H), 0.15 (s, 9H, TMS) | null | [('m', [], '2H', 7.34, 7.29), ('m', [], '2H', 7.27, 7.21), ('m', [], '1H', 7.16, 7.08), ('s', [], '9H', 0.15, 0.15)] | 14 | 4 | 14 |
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