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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_chem.201602755 | C[Si](C)(C)C#CSc1ccc(OC)cc1 | 16 | 16 | [0.44384192 0.12109376 0.55505516 0.23476564] | [0.1132353 0.24882814 0.88465084 0.3058594 ] | 1H NMR | 400 MHz | CDCl3 | 7.38 (d, J = 8.9 Hz, 2H, Ar-H), 6.93 (d, J = 8.9 Hz, 2H, Ar-H), 3.83 (s, 3H, OMe), 0.25 (s, 9H, TMS) | null | [('d', ['8.9Hz'], '2H', 7.38, 7.38), ('d', ['8.9Hz'], '2H', 6.93, 6.93), ('s', [], '3H', 3.83, 3.83), ('s', [], '9H', 0.25, 0.25)] | 16 | 4 | 16 |
10.1002_chem.201602755 | C[Si](C)(C)C#CSc1ccc(OC)cc1 | 16 | 16 | [0.44384192 0.12109376 0.55505516 0.23476564] | [0.1132353 0.24882814 0.88465084 0.3058594 ] | 13C NMR | 101 MHz | CDCl3 | 159.0, 128.8, 122.5, 115.1, 104.6, 91.7, 55.5,-0.0 | null | [(159.0, None, None), (128.8, None, None), (122.5, None, None), (115.1, None, None), (104.6, None, None), (91.7, None, None), (55.5, None, None), (-0.0, None, None)] | 12 | 8 | 8 |
10.1002_chem.201602755 | CC#CSc1ccccc1 | 16 | 16 | [0.45850188 0.51289067 0.53837321 0.59492192] | [0.1132353 0.61093752 0.8856618 0.69687506] | 1H NMR | 400 MHz | not_known | 7.41 (m, 2 H, ArH), 7.32 (m, 2 H, ArH), 7.20 (m, 1 H, ArH), 2.11 (s, 3 H, CH3) | null | [('m', [], '2H', 7.41, 7.41), ('m', [], '2H', 7.32, 7.32), ('m', [], '1H', 7.2, 7.2), ('s', [], '3H', 2.11, 2.11)] | 8 | 4 | 8 |
10.1002_chem.201602755 | CC#CSc1ccccc1 | 16 | 16 | [0.45850188 0.51289067 0.53837321 0.59492192] | [0.1132353 0.61093752 0.8856618 0.69687506] | 13C NMR | 101 MHz | CDCl3 | 133.7, 129.2, 126.3, 126.0, 95.5, 64.0, 5.4 | null | [(133.7, None, None), (129.2, None, None), (126.3, None, None), (126.0, None, None), (95.5, None, None), (64.0, None, None), (5.4, None, None)] | 9 | 7 | 7 |
10.1002_chem.201602755 | CC#CSc1ccc(Br)cc1 | 17 | 17 | [0.45749086 0.09155274 0.53988972 0.19628908] | [0.1132353 0.21171876 0.88465084 0.28828126] | 1H NMR | 400 MHz | not_known | 7.46-7.41 (m, 2 H, ArH), 7.30-7.25 (m, 2 H, ArH), 2.10 (s, 3 H, CH3) | null | [('m', [], '2H', 7.46, 7.41), ('m', [], '2H', 7.3, 7.25), ('s', [], '3H', 2.1, 2.1)] | 7 | 3 | 7 |
10.1002_chem.201602755 | CC#CSc1ccc(Br)cc1 | 17 | 17 | [0.45749086 0.09155274 0.53988972 0.19628908] | [0.1132353 0.21171876 0.88465084 0.28828126] | 13C NMR | 101 MHz | CDCl3 | 133.1, 132.2, 127.5, 119.9, 96.3, 63.3, 5.4 | null | [(133.1, None, None), (132.2, None, None), (127.5, None, None), (119.9, None, None), (96.3, None, None), (63.3, None, None), (5.4, None, None)] | 9 | 7 | 7 |
10.1002_chem.201602755 | CC#CSc1ccccc1Br | 17 | 17 | [0.45647979 0.49765627 0.53938423 0.57968752] | [0.11222427 0.59804689 0.8841453 0.65507816] | 1H NMR | 400 MHz | CDCl3 | 7.70 (dd, 1 H, J = 8.0, 1.6 Hz, ArH), 7.47 (dd, 1 H, J = 7.9, 1.3 Hz, ArH), 7.34 (ddd, 1 H, J = 8.0, 7.4, 1.3 Hz, ArH), 7.06 (ddd, 1 H, J = 7.9, 7.4, 1.6 Hz, ArH), 2.14 (s, 3 H, CH3) | null | [('dd', ['8.0Hz', '1.6Hz'], '1H', 7.7, 7.7), ('dd', ['7.9Hz', '1.3Hz'], '1H', 7.47, 7.47), ('ddd', ['8.0Hz', '7.4Hz', '1.3Hz'], '1H', 7.34, 7.34), ('ddd', ['7.9Hz', '7.4Hz', '1.6Hz'], '1H', 7.06, 7.06), ('s', [], '3H', 2.14, 2.14)] | 7 | 5 | 7 |
10.1002_chem.201602755 | CC#CSc1ccccc1Br | 17 | 17 | [0.45647979 0.49765627 0.53938423 0.57968752] | [0.11222427 0.59804689 0.8841453 0.65507816] | 13C NMR | 100 MHz | CDCl3 | 135.4, 132.6, 128.1, 127.1, 126.8, 119.2, 97.5, 63.7, 5.4 | null | [(135.4, None, None), (132.6, None, None), (128.1, None, None), (127.1, None, None), (126.8, None, None), (119.2, None, None), (97.5, None, None), (63.7, None, None), (5.4, None, None)] | 9 | 9 | 9 |
10.1002_chem.201602755 | CC#CSc1ccc(C(F)(F)F)cc1 | 18 | 18 | [0.45546877 0.11972657 0.54090079 0.22714844] | [0.11399358 0.24257814 0.88465084 0.31914064] | 1H NMR | 400 MHz | not_known | 7.56 (m, 2 H, ArH), 7.50 (m, 2 H, ArH), 2.14 (s, 3 H, CH3) | null | [('m', [], '2H', 7.56, 7.56), ('m', [], '2H', 7.5, 7.5), ('s', [], '3H', 2.14, 2.14)] | 7 | 3 | 7 |
10.1002_chem.201602755 | CC#CSc1ccc(C(F)(F)F)cc1 | 18 | 18 | [0.45546877 0.11972657 0.54090079 0.22714844] | [0.11399358 0.24257814 0.88465084 0.31914064] | 13C NMR | 101 MHz | CDCl3 | 139.3, 128.4 (q, J = 32.8 Hz), 126.0 (q, J = 3.7 Hz), 125.6, 124.2 (q, J = 271.8 Hz), 97.3, 62.5, 5.4 | null | [(139.3, None, None), (128.4, 'q', 32.8), (126.0, 'q', 3.7), (125.6, None, None), (124.2, 'q', 271.8), (97.3, None, None), (62.5, None, None), (5.4, None, None)] | 10 | 8 | 8 |
10.1002_chem.201602755 | CC#CSCCCCC | 18 | 18 | [0.44788605 0.52773439 0.54898899 0.63085941] | [0.1132353 0.64531253 0.8826287 0.70156252] | 1H NMR | 400 MHz | not_known | 2.66 (t, 2 H, J = 7.3 Hz, SCH2), 1.95 (s, 3 H, CH3), 1.72 (quint, 2 H, J = 7.3 Hz, CH2), 1.43-1.28 (m, 4 H, CH2), 0.91 (t, 3H, J = 7.1 Hz, CH2CH3) | null | [('t', ['7.3Hz'], '2H', 2.66, 2.66), ('s', [], '3H', 1.95, 1.95), ('p', ['7.3Hz'], '2H', 1.72, 1.72), ('m', [], '4H', 1.43, 1.28), ('t', ['7.1Hz'], '3H', 0.91, 0.91)] | 14 | 6 | 14 |
10.1002_chem.201602755 | CC#CSCc1ccccc1 | 19 | 19 | [0.43575372 0.11933595 0.5601103 0.20195314] | [0.11374082 0.21816408 0.88363977 0.27441408] | 1H NMR | 400 MHz | not_known | 7.37-7.727 (m, 5 H, ArH), 3.90 (s, 2 H, CH2), 2.11 (s, 3 H, CH3) | null | [('m', [], '5H', 7.73, 7.37), ('s', [], '2H', 3.9, 3.9), ('s', [], '3H', 2.11, 2.11)] | 10 | 5 | 10 |
10.1002_chem.201602755 | CC#CSCc1ccccc1 | 19 | 19 | [0.43575372 0.11933595 0.5601103 0.20195314] | [0.11374082 0.21816408 0.88363977 0.27441408] | 13C NMR | 101 MHz | CDCl3 | 137.1, 129.1, 128.6, 127.7, 91.4, 67.4, 40.2, 5.1 | null | [(137.1, None, None), (129.1, None, None), (128.6, None, None), (127.7, None, None), (91.4, None, None), (67.4, None, None), (40.2, None, None), (5.1, None, None)] | 10 | 8 | 8 |
10.1002_chem.201602755 | ClCCCC#CSCc1ccccc1 | 20 | 20 | [0.42867648 0.12109376 0.56819856 0.25820314] | [0.1132353 0.27421876 0.8841453 0.33125001] | 13C NMR | 101 MHz | CDCl3 | 136.8, 129.0, 128.5, 127.6, 93.8, 69.4, 43.5, 39.9, 31.3, 17.5 | null | [(136.8, None, None), (129.0, None, None), (128.5, None, None), (127.6, None, None), (93.8, None, None), (69.4, None, None), (43.5, None, None), (39.9, None, None), (31.3, None, None), (17.5, None, None)] | 12 | 10 | 10 |
10.1002_chem.201602755 | [N+](=C(C(OC)=O)C(OC)=O)=[N-] | 20 | 20 | [0.57729783 0.57890628 0.71681991 0.65000006] | [0.1132353 0.67187508 0.88465084 0.83593758] | 1H NMR | 400 MHz | CDCl3 | 3.85 (s, 6 H, CH3) | null | [('s', [], '6H', 3.85, 3.85)] | 6 | 1 | 6 |
10.1002_chem.201602755 | [N+](=C(C(OC)=O)C(OC)=O)=[N-] | 20 | 20 | [0.57729783 0.57890628 0.71681991 0.65000006] | [0.1132353 0.67187508 0.88465084 0.83593758] | 13C NMR | 101 MHz | CDCl3 | 161.2, 52.4 | null | [(161.2, None, None), (52.4, None, None)] | 5 | 3 | 2 |
10.1002_chem.201602755 | COC(=O)C1(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 21 | 21 | [0.62582727 0.31562503 0.81792285 0.38750003] | [0.1132353 0.41640627 0.8856618 0.62578128] | 13C NMR | 101 MHz | CDCl3 | 168.5, 167.8, 166.9, 134.3, 131.4, 123.5, 53.1, 53.0, 34.9, 33.1, 19.6 | null | [(168.5, None, None), (167.8, None, None), (166.9, None, None), (134.3, None, None), (131.4, None, None), (123.5, None, None), (53.1, None, None), (53.0, None, None), (34.9, None, None), (33.1, None, None), (19.6, None, None)] | 15 | 9 | 11 |
10.1002_chem.201602755 | COC(=O)C1(C(=O)OC)CC1c1ccc(OC)cc1 | 27 | 27 | [0.62380518 0.46953128 0.83814344 0.52109377] | [0.1132353 0.58125005 0.88515627 0.74843752] | 1H NMR | 400 MHz | CDCl3 | 7.17-7.11 (m, 2H; ArH), 6.86-6.79 (m, 2H; ArH), 3.81 (s, 3H; CH3), 3.80 (s, 3H; CH3), 3.41 (s, 3H; CH3), 3.20 (t, J = 8.2 Hz, 1H; CHPh), 2.18 (dd, J = 8.1, 5.2 Hz, 1H; CH2), 1.74 (dd, J = 9.3, 5.2 Hz, 1H; CH2) | null | [('m', [], '2H', 7.17, 7.11), ('m', [], '2H', 6.86, 6.79), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 3.41, 3.41), ('t', ['8.2Hz'], '1H', 3.2, 3.2), ('dd', ['8.1Hz', '5.2Hz'], '1H', 2.18, 2.18), ('dd', ['9.3Hz', '5.2Hz'], '1H', 1.74, 1.74)] | 16 | 6 | 16 |
10.1002_chem.201602755 | COC(=O)C1(C(=O)OC)C([Si](C(C)C)(C(C)C)C(C)C)=C(Sc2ccccc2)C(N2C(=O)c3ccccc3C2=O)C1 | 28 | 28 | [0.62431071 0.22597658 0.80730703 0.35917972] | [0.11222427 0.39375001 0.88465084 0.59921877] | 1H NMR | 400 MHz | CDCl3 | 7.81 (dd, J = 5.2, 3.2 Hz, 2H, Ar-H), 7.75-7.56 (m, 2H, Ar-H), 7.39 (d, J = 7.8 Hz, 2H, Ar-H), 7.22 (q, J = 7.6 Hz, 2H, Ar-H), 7.05 (t, J = 7.4 Hz, 1H, Ar-H), 5.45 (t, J = 8.0 Hz, 1H, NCH), 3.59 (s, 3H, ester), 3.22 (dd, J = 13.8, 7.7 Hz, 1H, CH2), 3.00 (d, J = 2.0 Hz, 3H, ester), 2.73 (dd, J = 13.9, 8.6 Hz, 1H, CH2), ... | null | [('dd', ['5.2Hz', '3.2Hz'], '2H', 7.81, 7.81), ('m', [], '2H', 7.75, 7.56), ('d', ['7.8Hz'], '2H', 7.39, 7.39), ('q', ['7.6Hz'], '2H', 7.22, 7.22), ('t', ['7.4Hz'], '1H', 7.05, 7.05), ('t', ['8.0Hz'], '1H', 5.45, 5.45), ('s', [], '3H', 3.59, 3.59), ('dd', ['13.8Hz', '7.7Hz'], '1H', 3.22, 3.22), ('d', ['2.0Hz'], '3H', 3... | 39 | 10 | 39 |
10.1002_chem.201602755 | COC(=O)C1(C(=O)OC)C([Si](C(C)C)(C(C)C)C(C)C)=C(Sc2ccccc2)C(N2C(=O)c3ccccc3C2=O)C1 | 28 | 28 | [0.62431071 0.22597658 0.80730703 0.35917972] | [0.11222427 0.39375001 0.88465084 0.59921877] | 13C NMR | 101 MHz | CDCl3 | 171.1, 168.3, 158.8, 143.8, 136.6, 134.2, 128.7, 128.7, 127.8, 127.4, 125.4, 123.4, 69.3, 58.9, 52.9, 52.3, 38.8, 19.0, 13.1 | null | [(171.1, None, None), (168.3, None, None), (158.8, None, None), (143.8, None, None), (136.6, None, None), (134.2, None, None), (128.7, None, None), (128.7, None, None), (127.8, None, None), (127.4, None, None), (125.4, None, None), (123.4, None, None), (69.3, None, None), (58.9, None, None), (52.9, None, None), (52.3, ... | 32 | 17 | 19 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccccc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 29 | 29 | [0.40997245 0.65625 0.58589157 0.79218755] | [0.1132353 0.81718753 0.88465084 0.87343752] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.79 (m, 2H, ArH), 7.70 (dd, J = 5.5, 3.0 Hz, 2H, ArH), 7.38-7.33 (m, 2H, ArH), 7.24 (t, J = 7.7 Hz, 2H, ArH), 7.10-7.00 (m, 1H, ArH), 5.36 (t, J = 8.2 Hz, 1H, NCH), 3.63 (s, 3H, ester), 3.18-3.09 (m, 1H, CH2), 3.08 (s, 3H, ester), 2.78 (dd, J = 13.5, 8.3 Hz, 1H, CH2), 0.77 (m, 9H, TES), 0.71-0.46 (m, 6H, TES) | null | [('m', [], '2H', 7.84, 7.79), ('dd', ['5.5Hz', '3.0Hz'], '2H', 7.7, 7.7), ('m', [], '2H', 7.38, 7.33), ('t', ['7.7Hz'], '2H', 7.24, 7.24), ('m', [], '1H', 7.1, 7.0), ('t', ['8.2Hz'], '1H', 5.36, 5.36), ('s', [], '3H', 3.63, 3.63), ('m', [], '1H', 3.18, 3.09), ('s', [], '3H', 3.08, 3.08), ('dd', ['13.5Hz', '8.3Hz'], '1H... | 33 | 10 | 33 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccccc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 29 | 29 | [0.40997245 0.65625 0.58589157 0.79218755] | [0.1132353 0.81718753 0.88465084 0.87343752] | 13C NMR | 101 MHz | CDCl3 | 171.7, 169.5, 168.6, 161.3, 142.8, 137.9, 135.2, 132.8, 129.8, 128.2, 126.3, 124.4, 70.3, 59.2, 53.9, 53.4, 40.0, 8.3, 4.2 | null | [(171.7, None, None), (169.5, None, None), (168.6, None, None), (161.3, None, None), (142.8, None, None), (137.9, None, None), (135.2, None, None), (132.8, None, None), (129.8, None, None), (128.2, None, None), (126.3, None, None), (124.4, None, None), (70.3, None, None), (59.2, None, None), (53.9, None, None), (53.4, ... | 29 | 17 | 19 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccc(OC)cc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 30 | 30 | [0.39177392 0.63593755 0.60358459 0.77187502] | [0.11374082 0.79765628 0.88363977 0.85390627] | 1H NMR | 400 MHz | CDCl3 | 7.82 (dd, J = 5.4, 3.0 Hz, 2H, Ar-H), 7.69 (dd, J = 5.5, 3.0 Hz, 2H, Ar-H), 7.29 (d, J = 8.9 Hz, 2H, Ar-H), 6.81 (d, J = 8.9 Hz, 2H, Ar-H), 5.33 (t, J = 8.2 Hz, 1H, NCH), 3.72 (s, 3H, MeO), 3.61 (s, 3H, ester), 3.15 (s, 3H, ester), 3.07 (dd, J = 13.4, 8.1 Hz, 1H, CH2), 2.75 (dd, J = 13.4, 8.2 Hz, 1H, CH2), 0.83-0.70 (m... | null | [('dd', ['5.4Hz', '3.0Hz'], '2H', 7.82, 7.82), ('dd', ['5.5Hz', '3.0Hz'], '2H', 7.69, 7.69), ('d', ['8.9Hz'], '2H', 7.29, 7.29), ('d', ['8.9Hz'], '2H', 6.81, 6.81), ('t', ['8.2Hz'], '1H', 5.33, 5.33), ('s', [], '3H', 3.72, 3.72), ('s', [], '3H', 3.61, 3.61), ('s', [], '3H', 3.15, 3.15), ('dd', ['13.4Hz', '8.1Hz'], '1H'... | 35 | 10 | 35 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccc(OC)cc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 30 | 30 | [0.39177392 0.63593755 0.60358459 0.77187502] | [0.11374082 0.79765628 0.88363977 0.85390627] | 13C NMR | 101 MHz | CDCl3 | 170.8, 168.7, 167.7, 158.4, 158.1, 143.0, 134.3, 131.9, 129.6, 126.9, 123.5, 114.5, 69.3, 58.3, 55.4, 52.9, 52.6, 39.4, 7.4, 3.3 | null | [(170.8, None, None), (168.7, None, None), (167.7, None, None), (158.4, None, None), (158.1, None, None), (143.0, None, None), (134.3, None, None), (131.9, None, None), (129.6, None, None), (126.9, None, None), (123.5, None, None), (114.5, None, None), (69.3, None, None), (58.3, None, None), (55.4, None, None), (52.9, ... | 30 | 18 | 20 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccccc2OC)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 31 | 31 | [0.40997245 0.37031251 0.58639711 0.5382813 ] | [0.1132353 0.55234377 0.88363977 0.61015628] | 13C NMR | 101 MHz | CDCl3 | 170.7, 168.5, 167.7, 161.1, 155.4, 141.7, 134.2, 132.0, 127.8, 126.0, 126.0, 123.5, 121.5, 110.1, 69.5, 58.4, 55.9, 53.0, 52.3, 39.0, 7.3, 3.2 | null | [(170.7, None, None), (168.5, None, None), (167.7, None, None), (161.1, None, None), (155.4, None, None), (141.7, None, None), (134.2, None, None), (132.0, None, None), (127.8, None, None), (126.0, None, None), (126.0, None, None), (123.5, None, None), (121.5, None, None), (110.1, None, None), (69.5, None, None), (58.4... | 30 | 20 | 22 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccc(Br)cc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 32 | 32 | [0.39329048 0.19941407 0.60358459 0.33574222] | [0.11374082 0.36640626 0.8826287 0.42304688] | 1H NMR | 400 MHz | CDCl3 | 7.85 (dd, J = 5.5, 3.0 Hz, 2H, Ar-H), 7.73 (dd, J = 5.5, 3.0 Hz, 2H, Ar-H), 7.46-7.31 (m, 2H, Ar-H), 7.38-7.25 (m, 2H, Ar-H), 5.38 (t, J = 8.2 Hz, 1H, NCH), 3.67 (s, 3H, ester), 3.18 (s, 3H, ester), 3.12 (dd, J = 13.5, 8.2 Hz, 1H, CH2), 2.82 (dd, J = 13.5, 8.2 Hz, 1H, CH2), 0.78 (t, J = 7.8 Hz, 9H, TES), 0.67-0.40 (m, ... | null | [('dd', ['5.5Hz', '3.0Hz'], '2H', 7.85, 7.85), ('dd', ['5.5Hz', '3.0Hz'], '2H', 7.73, 7.73), ('m', [], '2H', 7.46, 7.31), ('m', [], '2H', 7.38, 7.25), ('t', ['8.2Hz'], '1H', 5.38, 5.38), ('s', [], '3H', 3.67, 3.67), ('s', [], '3H', 3.18, 3.18), ('dd', ['13.5Hz', '8.2Hz'], '1H', 3.12, 3.12), ('dd', ['13.5Hz', '8.2Hz'], ... | 32 | 9 | 32 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccc(Br)cc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 32 | 32 | [0.39329048 0.19941407 0.60358459 0.33574222] | [0.11374082 0.36640626 0.8826287 0.42304688] | 13C NMR | 101 MHz | CDCl3 | 170.6, 168.5, 167.6, 161.4, 141.3, 136.5, 134.3, 131.8, 128.7, 123.6, 119.1, 69.4, 58.4, 53.1, 52.6, 39.0, 7.3, 3.2 | null | [(170.6, None, None), (168.5, None, None), (167.6, None, None), (161.4, None, None), (141.3, None, None), (136.5, None, None), (134.3, None, None), (131.8, None, None), (128.7, None, None), (123.6, None, None), (119.1, None, None), (69.4, None, None), (58.4, None, None), (53.1, None, None), (52.6, None, None), (39.0, N... | 29 | 17 | 18 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccc(C(F)(F)F)cc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 33 | 33 | [0.38722428 0.43984377 0.61015629 0.57968752] | [0.11272979 0.6039063 0.88465084 0.66171881] | 13C NMR | 101 MHz | CDCl3 | 170.6, 168.4, 167.7, 162.4, 142.8, 140.6, 134.4, 131.8, 127.3 (q, J = 32.7 Hz), 126.7, 125.6 (d, J = 3.8 Hz), 124.2 (q, J = 271.7 Hz), 123.6, 69.5, 58.4, 53.1, 52.5, 38.9, 7.3, 3.1 | null | [(170.6, None, None), (168.4, None, None), (167.7, None, None), (162.4, None, None), (142.8, None, None), (140.6, None, None), (134.4, None, None), (131.8, None, None), (127.3, 'q', 32.7), (126.7, None, None), (125.6, 'd', 3.8), (124.2, 'q', 271.7), (123.6, None, None), (69.5, None, None), (58.4, None, None), (53.1, No... | 30 | 18 | 20 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(SC23CC4CC(C2)CC(C4)C3)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 36 | 36 | [0.41199451 0.14199219 0.583364 0.30410158] | [0.11272979 0.31875002 0.88363977 0.40507816] | 1H NMR | 400 MHz | CDCl3 | 7.72 (dd, J = 5.5, 3.0 Hz, 2H, Ar-H), 7.59 (dd, J = 5.5, 3.0 Hz, 2H, Ar-H), 5.21-5.02 (m, 1H, NCH), 3.68 (s, 3H, ester), 3.61 (s, 3H, ester), 2.97 (dd, J = 12.6, 9.1 Hz, 1H, CH2), 2.66 (dd, J = 12.7, 7.4 Hz, 1H, CH2), 1.98-1.90 (m, 3H, CH), 1.82 (t, J = 3.5 Hz, 6H, CH2), 1.64-1.44 (m, 6H, CH2), 0.81-0.67 (m, 9H, TES), ... | null | [('dd', ['5.5Hz', '3.0Hz'], '2H', 7.72, 7.72), ('dd', ['5.5Hz', '3.0Hz'], '2H', 7.59, 7.59), ('m', [], '1H', 5.21, 5.02), ('s', [], '3H', 3.68, 3.68), ('s', [], '3H', 3.61, 3.61), ('dd', ['12.6Hz', '9.1Hz'], '1H', 2.97, 2.97), ('dd', ['12.7Hz', '7.4Hz'], '1H', 2.66, 2.66), ('m', [], '3H', 1.98, 1.9), ('t', ['3.5Hz'], '... | 43 | 10 | 43 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(SC23CC4CC(C2)CC(C4)C3)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 36 | 36 | [0.41199451 0.14199219 0.583364 0.30410158] | [0.11272979 0.31875002 0.88363977 0.40507816] | 13C NMR | 101 MHz | CDCl3 | 171.2, 169.6, 167.6, 156.7, 145.0, 134.1, 131.9, 123.4, 71.9, 58.3, 52.9, 52.9, 51.2, 44.4, 39.2, 36.2, 30.6, 7.4, 4.1 | null | [(171.2, None, None), (169.6, None, None), (167.6, None, None), (156.7, None, None), (145.0, None, None), (134.1, None, None), (131.9, None, None), (123.4, None, None), (71.9, None, None), (58.3, None, None), (52.9, None, None), (52.9, None, None), (51.2, None, None), (44.4, None, None), (39.2, None, None), (36.2, None... | 33 | 17 | 19 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(SCc2ccccc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 37 | 37 | [0.40946694 0.14189454 0.58639711 0.31132814] | [0.11348805 0.32656252 0.8856618 0.38281254] | 13C NMR | 101 MHz | CDCl3 | 172.0, 170.5, 168.3, 151.2, 147.9, 137.6, 134.8, 132.5, 129.9, 129.2, 127.9, 124.0, 71.8, 59.1, 53.7, 53.6, 41.2, 40.3, 8.1, 4.0 | null | [(172.0, None, None), (170.5, None, None), (168.3, None, None), (151.2, None, None), (147.9, None, None), (137.6, None, None), (134.8, None, None), (132.5, None, None), (129.9, None, None), (129.2, None, None), (127.9, None, None), (124.0, None, None), (71.8, None, None), (59.1, None, None), (53.7, None, None), (53.6, ... | 30 | 18 | 20 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccccc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccc(OC)cc2C1=O | 38 | 38 | [0.40693936 0.23515626 0.58791361 0.39296877] | [0.11424633 0.41328126 0.8826287 0.47109377] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 8.3 Hz, 1H, ArH), 7.33 (m, 2H, ArH), 7.30 (d, J = 2.3 Hz, 1H, ArH), 7.24 (t, J = 7.8 Hz, 2H, ArH), 7.13 (dd, J = 8.3, 2.4 Hz, 1H, ArH), 7.05 (t, J = 7.4 Hz, 1H, ArH), 5.33 (t, J = 8.2 Hz, 1H, NCH), 3.88 (s, 3H, ester), 3.63 (s, 3H, MeO), 3.12 (d, J = 13.5 Hz, 1H, CH2), 3.07 (s, 3H, ester), 2.76 (dd, J = 13... | null | [('d', ['8.3Hz'], '1H', 7.73, 7.73), ('m', [], '2H', 7.33, 7.33), ('d', ['2.3Hz'], '1H', 7.3, 7.3), ('t', ['7.8Hz'], '2H', 7.24, 7.24), ('dd', ['8.3Hz', '2.4Hz'], '1H', 7.13, 7.13), ('t', ['7.4Hz'], '1H', 7.05, 7.05), ('t', ['8.2Hz'], '1H', 5.33, 5.33), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.63, 3.63), ('d', ['... | 35 | 12 | 35 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccccc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccc(OC)cc2C1=O | 38 | 38 | [0.40693936 0.23515626 0.58791361 0.39296877] | [0.11424633 0.41328126 0.8826287 0.47109377] | 13C NMR | 101 MHz | CDCl3 | 171.5, 169.4, 166.5, 166.2, 160.0, 152.9, 144.0, 137.5, 137.0, 134.1, 130.5, 129.8, 128.3, 126.5, 125.7, 119.9, 70.4, 59.3, 57.1, 54.0, 53.5, 40.0, 8.3, 4.2 | null | [(171.5, None, None), (169.4, None, None), (166.5, None, None), (166.2, None, None), (160.0, None, None), (152.9, None, None), (144.0, None, None), (137.5, None, None), (137.0, None, None), (134.1, None, None), (130.5, None, None), (129.8, None, None), (128.3, None, None), (126.5, None, None), (125.7, None, None), (119... | 30 | 22 | 24 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccccc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O | 39 | 39 | [0.40946694 0.14277345 0.58740813 0.30332034] | [0.1132353 0.32500003 0.88363977 0.38164066] | 1H NMR | 400 MHz | CDCl3 | 8.66 (d, J = 1.9 Hz, 1H, Ar-H), 8.60 (dd, J = 8.2, 2.0 Hz, 1H, Ar-H), 8.04 (d, J = 8.1 Hz, 1H, Ar-H), 7.35 (d, J = 7.7 Hz, 2H, Ar-H), 7.26 (t, J = 7.6 Hz, 2H, Ar-H), 7.09 (t, J = 7.3 Hz, 1H, Ar-H), 5.40 (t, J = 8.1 Hz, 1H, NCH), 3.64 (s, 3H, ester), 3.19 (m, 1H, CH2), 3.18-3.05 (s,3H, ester), 2.83 (dd, J = 13.6, 8.3 Hz... | null | [('d', ['1.9Hz'], '1H', 8.66, 8.66), ('dd', ['8.2Hz', '2.0Hz'], '1H', 8.6, 8.6), ('d', ['8.1Hz'], '1H', 8.04, 8.04), ('d', ['7.7Hz'], '2H', 7.35, 7.35), ('t', ['7.6Hz'], '2H', 7.26, 7.26), ('t', ['7.3Hz'], '1H', 7.09, 7.09), ('t', ['8.1Hz'], '1H', 5.4, 5.4), ('s', [], '3H', 3.64, 3.64), ('m', [], '1H', 3.19, 3.19), ('s... | 32 | 11 | 32 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccccc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O | 39 | 39 | [0.40946694 0.14277345 0.58740813 0.30332034] | [0.1132353 0.32500003 0.88363977 0.38164066] | 13C NMR | 101 MHz | CDCl3 | 171.5, 169.4, 166.5, 166.2, 160.1, 152.9, 144.0, 137.5, 137.0, 134.1, 130.3, 129.8, 128.3, 126.5, 125.7, 119.9, 70.4, 59.9, 54.0, 53.5, 40.0, 8.2, 4.2 | null | [(171.5, None, None), (169.4, None, None), (166.5, None, None), (166.2, None, None), (160.1, None, None), (152.9, None, None), (144.0, None, None), (137.5, None, None), (137.0, None, None), (134.1, None, None), (130.3, None, None), (129.8, None, None), (128.3, None, None), (126.5, None, None), (125.7, None, None), (119... | 29 | 21 | 23 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccccc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)C=CC1=O | 39 | 40 | [0.40997245 0.74453127 0.58589157 0.85312506] | [0.1132353 0.09228517 0.8826287 0.14970704] | 13C NMR | 101 MHz | CDCl3 | 170.6, 170.0, 168.5, 159.8, 142.4, 136.8, 134.5, 128.8, 127.3, 125.5, 69.3, 58.1, 53.0, 52.5, 39.1, 7.4, 3.2 | null | [(170.6, None, None), (170.0, None, None), (168.5, None, None), (159.8, None, None), (142.4, None, None), (136.8, None, None), (134.5, None, None), (128.8, None, None), (127.3, None, None), (125.5, None, None), (69.3, None, None), (58.1, None, None), (53.0, None, None), (52.5, None, None), (39.1, None, None), (7.4, Non... | 25 | 15 | 17 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccccc2)C(C(=O)OC)(C(=O)OC)CC1c1ccc(OC)cc1 | 40 | 40 | [0.40997245 0.46484379 0.58639711 0.60234378] | [0.11374082 0.61835942 0.8841453 0.67539069] | 13C NMR | 101 MHz | CDCl3 | 171.2, 171.1, 165.8, 158.9, 141.0, 137.3, 136.6, 129.4, 129.1, 127.8, 125.9, 114.3, 70.9, 55.8, 55.7, 53.0, 52.9, 45.2, 7.9, 4.0 | null | [(171.2, None, None), (171.1, None, None), (165.8, None, None), (158.9, None, None), (141.0, None, None), (137.3, None, None), (136.6, None, None), (129.4, None, None), (129.1, None, None), (127.8, None, None), (125.9, None, None), (114.3, None, None), (70.9, None, None), (55.8, None, None), (55.7, None, None), (53.0, ... | 28 | 18 | 20 |
10.1002_chem.201602755 | COC(=O)C1(C(=O)OC)C(Sc2ccccc2)=C([Si](C)(C)C)C(N2C(=O)c3ccccc3C2=O)C1 | 41 | 41 | [0.40744487 0.52109377 0.58791361 0.65859377] | [0.11424633 0.67578133 0.88465084 0.71171878] | 1H NMR | 400 MHz | CDCl3 | 7.89 (dd, J = 5.5, 3.0 Hz, 2H, Ar-H), 7.75 (dd, J = 5.5, 3.0 Hz, 2H, Ar-H), 7.45-7.33 (m, 2H, Ar-H), 7.29 (dd, J = 15.2, 7.3 Hz, 2H, Ar-H), 7.18-7.04 (m, 1H, Ar-H), 5.49 (t, J = 8.2 Hz, 1H, NCH), 3.68 (s, 3H, ester), 3.21 (s, 3H, ester), 3.13 (dd, J = 13.4, 8.3 Hz, 1H, CH2), 2.89 (dd, J = 13.4, 8.2 Hz, 1H, CH2), 0.06 (... | null | [('dd', ['5.5Hz', '3.0Hz'], '2H', 7.89, 7.89), ('dd', ['5.5Hz', '3.0Hz'], '2H', 7.75, 7.75), ('m', [], '2H', 7.45, 7.33), ('dd', ['15.2Hz', '7.3Hz'], '2H', 7.29, 7.29), ('m', [], '1H', 7.18, 7.04), ('t', ['8.2Hz'], '1H', 5.49, 5.49), ('s', [], '3H', 3.68, 3.68), ('s', [], '3H', 3.21, 3.21), ('dd', ['13.4Hz', '8.3Hz'], ... | 27 | 9 | 27 |
10.1002_chem.201602755 | COC(=O)C1(C(=O)OC)C(Sc2ccccc2)=C([Si](C)(C)C)C(N2C(=O)c3ccccc3C2=O)C1 | 41 | 41 | [0.40744487 0.52109377 0.58791361 0.65859377] | [0.11424633 0.67578133 0.88465084 0.71171878] | 13C NMR | 101 MHz | CDCl3 | 171.6, 170.0, 168.6, 162.1, 142.2, 137.8, 135.2, 132.8, 129.8, 128.1, 126.3, 124.5, 70.3, 58.5, 54.0, 53.5, 40.1, 0.0 | null | [(171.6, None, None), (170.0, None, None), (168.6, None, None), (162.1, None, None), (142.2, None, None), (137.8, None, None), (135.2, None, None), (132.8, None, None), (129.8, None, None), (128.1, None, None), (126.3, None, None), (124.5, None, None), (70.3, None, None), (58.5, None, None), (54.0, None, None), (53.5, ... | 26 | 16 | 18 |
10.1002_chem.201602755 | COC(=O)C1(C(=O)OC)C(Sc2ccccc2Br)=C([Si](C)(C)C)C(N2C(=O)c3ccccc3C2=O)C1 | 42 | 42 | [0.40744487 0.21992188 0.58740813 0.37929689] | [0.11222427 0.39414065 0.8856618 0.45820313] | 1H NMR | 400 MHz | CDCl3 | 7.86 (dd, J = 5.4, 3.1 Hz, 2H, Ar-H), 7.73 (dd, J = 5.4, 3.1 Hz, 2H, Ar-H), 7.58 (dd, J = 8.0, 1.5 Hz, 1H, Ar-H), 7.45 (dd, J = 7.9, 1.4 Hz, 1H, Ar-H), 7.31 (td, J = 7.7, 1.4 Hz, 1H, Ar-H), 6.96 (td, J = 7.6, 1.5 Hz, 1H, Ar-H), 5.47 (t, J = 8.3 Hz, 1H, NCH), 3.72 (s, 3H, ester), 3.24 (s, 3H, ester), 3.13 (dd, J = 13.4,... | null | [('dd', ['5.4Hz', '3.1Hz'], '2H', 7.86, 7.86), ('dd', ['5.4Hz', '3.1Hz'], '2H', 7.73, 7.73), ('dd', ['8.0Hz', '1.5Hz'], '1H', 7.58, 7.58), ('dd', ['7.9Hz', '1.4Hz'], '1H', 7.45, 7.45), ('td', ['7.7Hz', '1.4Hz'], '1H', 7.31, 7.31), ('td', ['7.6Hz', '1.5Hz'], '1H', 6.96, 6.96), ('t', ['8.3Hz'], '1H', 5.47, 5.47), ('s', [... | 26 | 10 | 26 |
10.1002_chem.201602755 | COC(=O)C1(C(=O)OC)C(Sc2ccccc2Br)=C([Si](C)(C)C)C(N2C(=O)c3ccccc3C2=O)C1 | 42 | 42 | [0.40744487 0.21992188 0.58740813 0.37929689] | [0.11222427 0.39414065 0.8856618 0.45820313] | 13C NMR | 101 MHz | CDCl3 | 171.5, 169.6, 168.8, 163.7, 142.4, 140.0, 135.4, 133.5, 132.9, 129.4, 129.0, 127.4, 124.6, 121.6, 70.6, 58.7, 54.3, 53.7, 40.1, 0.0 | null | [(171.5, None, None), (169.6, None, None), (168.8, None, None), (163.7, None, None), (142.4, None, None), (140.0, None, None), (135.4, None, None), (133.5, None, None), (132.9, None, None), (129.4, None, None), (129.0, None, None), (127.4, None, None), (124.6, None, None), (121.6, None, None), (70.6, None, None), (58.7... | 26 | 18 | 20 |
10.1002_chem.201602755 | COC(=O)C1(C(=O)OC)C(SCc2ccccc2)=C([Si](C)(C)C)C(N2C(=O)c3ccccc3C2=O)C1 | 43 | 43 | [0.40693936 0.09155274 0.58791361 0.25800782] | [0.11424633 0.27363282 0.8826287 0.31035157] | 13C NMR | 101 MHz | CDCl3 | 171.6, 170.3, 168.1, 153.5, 146.8, 137.5, 134.6, 132.3, 129.6, 129.0, 127.7, 123.8, 71.5, 58.2, 56.2, 53.5, 53.4, 40.6,-0.2 | null | [(171.6, None, None), (170.3, None, None), (168.1, None, None), (153.5, None, None), (146.8, None, None), (137.5, None, None), (134.6, None, None), (132.3, None, None), (129.6, None, None), (129.0, None, None), (127.7, None, None), (123.8, None, None), (71.5, None, None), (58.2, None, None), (56.2, None, None), (53.5, ... | 27 | 17 | 19 |
10.1002_chem.201602755 | CC1=C(Sc2ccccc2)OC2(C(C(OC)=O)(C(OC)=O)C)c3ccccc3C(=O)N21 | 44 | 44 | [0.41401657 0.63867191 0.58134196 0.74023445] | [0.1132353 0.75859378 0.88465084 0.90078127] | 1H NMR | 400 MHz | not_known | 7.78 (m, 1 H, Phthalimide-ArH), 7.68 (m, 1 H, Phthalimide-ArH), 7.54 (m, 1 H, Phthalimide-ArH), 7.52 (m, 1 H, Phthalimide-ArH), 7.30-7.15 (m, 5 H, PhH), 4.61 (d, 1 H, J = 6.0 Hz, NCH), 3.58 (s, 3 H, OCH3), 3.46 (d, 1 H, J = 12.8 Hz, CH2), 3.22 (s, 3 H, OCH3), 2.89 (dd, 1 H, J = 12.8, 6.2 Hz, CH2), 2.08 (s, 3 H, CH3) | null | [('m', [], '1H', 7.78, 7.78), ('m', [], '1H', 7.68, 7.68), ('m', [], '1H', 7.54, 7.54), ('m', [], '1H', 7.52, 7.52), ('m', [], '5H', 7.3, 7.15), ('d', ['6.0Hz'], '1H', 4.61, 4.61), ('s', [], '3H', 3.58, 3.58), ('d', ['12.8Hz'], '1H', 3.46, 3.46), ('s', [], '3H', 3.22, 3.22), ('dd', ['12.8Hz', '6.2Hz'], '1H', 2.89, 2.89... | 21 | 10 | 21 |
10.1002_chem.201602755 | CC1=C(Sc2ccccc2)OC2(C(C(OC)=O)(C(OC)=O)C)c3ccccc3C(=O)N21 | 44 | 44 | [0.41401657 0.63867191 0.58134196 0.74023445] | [0.1132353 0.75859378 0.88465084 0.90078127] | 13C NMR | 101 MHz | CDCl3 | 168.7, 167.5, 162.0, 141.6, 139.5, 134.7, 133.0, 132.2, 130.7, 130.0, 129.1, 127.1, 123.8, 123.7, 123.1, 97.9, 67.6, 53.1, 52.9, 52.1, 47.6, 17.6 | null | [(168.7, None, None), (167.5, None, None), (162.0, None, None), (141.6, None, None), (139.5, None, None), (134.7, None, None), (133.0, None, None), (132.2, None, None), (130.7, None, None), (130.0, None, None), (129.1, None, None), (127.1, None, None), (123.8, None, None), (123.7, None, None), (123.1, None, None), (97.... | 23 | 19 | 22 |
10.1002_chem.201602755 | CC1=C(Sc2ccccc2Br)OC2(C(C(OC)=O)(C(OC)=O)C(OC)=O)c3ccccc3C(=O)N21 | 46 | 46 | [0.41351106 0.34140627 0.58134196 0.44609378] | [0.11374082 0.46640627 0.88515627 0.56640629] | 1H NMR | 400 MHz | not_known | 7.79 (m, 1 H, Phthalimide-ArH), 7.70 (m, 1 H, Phthalimide-ArH), 7.55 (m, 1 H, Phthalimide-ArH), 7.51 (m, 1 H, Phthalimide-ArH), 7.47 (dd, 1 H, J = 7.9, 1.4 Hz, ArH), 7.15 (td, 1 H, J = 7.6, 1.4 Hz, ArH), 7.06 (dd, 1 H, J = 8.0, 1.6 Hz, ArH), 6.98 (td, 1 H, J = 7.6, 1.6 Hz, ArH), 4.63 (d, 1 H, J = 6.1 Hz, NCH), 3.82 (s,... | null | [('m', [], '1H', 7.79, 7.79), ('m', [], '1H', 7.7, 7.7), ('m', [], '1H', 7.55, 7.55), ('m', [], '1H', 7.51, 7.51), ('dd', ['7.9Hz', '1.4Hz'], '1H', 7.47, 7.47), ('td', ['7.6Hz', '1.4Hz'], '1H', 7.15, 7.15), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.06, 7.06), ('td', ['7.6Hz', '1.6Hz'], '1H', 6.98, 6.98), ('d', ['6.1Hz'], '1H'... | 20 | 10 | 20 |
10.1002_chem.201602755 | CC1=C(Sc2ccccc2Br)OC2(C(C(OC)=O)(C(OC)=O)C(OC)=O)c3ccccc3C(=O)N21 | 46 | 46 | [0.41351106 0.34140627 0.58134196 0.44609378] | [0.11374082 0.46640627 0.88515627 0.56640629] | 13C NMR | 101 MHz | CDCl3 | 168.6, 167.7, 162.1, 140.4, 139.3, 135.2, 134.5, 133.0, 132.3, 130.8, 128.4, 128.1, 127.4, 126.1, 123.9, 123.7, 122.1, 98.1, 67.7, 53.5, 52.9, 52.3, 47.7, 17.6 | null | [(168.6, None, None), (167.7, None, None), (162.1, None, None), (140.4, None, None), (139.3, None, None), (135.2, None, None), (134.5, None, None), (133.0, None, None), (132.3, None, None), (130.8, None, None), (128.4, None, None), (128.1, None, None), (127.4, None, None), (126.1, None, None), (123.9, None, None), (123... | 24 | 20 | 24 |
10.1002_chem.201602755 | COC(=O)C1(C(=O)OC)CC(N2C(=O)c3ccccc3C2=O)C=C1Sc1ccccc1 | 50 | 51 | [0.59246328 0.74570319 0.77242653 0.88281258] | [0.11374082 0.09218751 0.88465084 0.21406251] | 13C NMR | 101 MHz | CDCl3 | 170.6, 169.7, 167.6, 141.2, 134.0, 133.8, 132.9, 131.8, 131.5, 129.3, 128.1, 123.3, 68.1, 53.3, 53.0, 53.0, 38.1 | null | [(170.6, None, None), (169.7, None, None), (167.6, None, None), (141.2, None, None), (134.0, None, None), (133.8, None, None), (132.9, None, None), (131.8, None, None), (131.5, None, None), (129.3, None, None), (128.1, None, None), (123.3, None, None), (68.1, None, None), (53.3, None, None), (53.0, None, None), (53.0, ... | 23 | 15 | 17 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(Sc2ccccc2)C(C(=O)OC)(C(=O)OC)CC1N | 51 | 51 | [0.59246328 0.53359377 0.77141546 0.6164063 ] | [0.11374082 0.66484378 0.88616734 0.80859383] | 13C NMR | 101 MHz | CDCl3 | 171.8, 170.2, 166.0, 140.0, 136.7, 128.7, 127.1, 125.4, 69.7, 60.9, 52.7, 52.4, 44.6, 7.6, 3.4 | null | [(171.8, None, None), (170.2, None, None), (166.0, None, None), (140.0, None, None), (136.7, None, None), (128.7, None, None), (127.1, None, None), (125.4, None, None), (69.7, None, None), (60.9, None, None), (52.7, None, None), (52.4, None, None), (44.6, None, None), (7.6, None, None), (3.4, None, None)] | 21 | 13 | 15 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(S(=O)(=O)c2ccccc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 52 | 52 | [0.59347429 0.44960939 0.77343755 0.59492192] | [0.1132353 0.61367193 0.88515627 0.71679695] | 1H NMR | 400 MHz | CDCl3 | 7.73 (dd, J = 5.5, 3.1 Hz, 2H, Ar-H), 7.67-7.62 (m, 2H, Ar-H), 7.60 (dd, J = 5.6, 3.1 Hz, 2H, Ar-H), 7.40 (t, J = 7.7 Hz, 2H, Ar-H), 7.27 (t, J = 7.3 Hz, 1H, Ar-H), 5.38 (t, J = 8.1 Hz, 1H, NCH), 3.62 (s, 3H, ester), 2.95 (dd, J = 13.6, 8.2 Hz, 1H, CH2), 2.80 (s, 3H, ester), 2.58 (dd, J = 13.6, 8.1 Hz, 1H, CH2), 0.74 (... | null | [('dd', ['5.5Hz', '3.1Hz'], '2H', 7.73, 7.73), ('m', [], '2H', 7.67, 7.62), ('dd', ['5.6Hz', '3.1Hz'], '2H', 7.6, 7.6), ('t', ['7.7Hz'], '2H', 7.4, 7.4), ('t', ['7.3Hz'], '1H', 7.27, 7.27), ('t', ['8.1Hz'], '1H', 5.38, 5.38), ('s', [], '3H', 3.62, 3.62), ('dd', ['13.6Hz', '8.2Hz'], '1H', 2.95, 2.95), ('s', [], '3H', 2.... | 33 | 10 | 33 |
10.1002_chem.201602755 | CC[Si](CC)(CC)C1=C(S(=O)(=O)c2ccccc2)C(C(=O)OC)(C(=O)OC)CC1N1C(=O)c2ccccc2C1=O | 52 | 52 | [0.59347429 0.44960939 0.77343755 0.59492192] | [0.1132353 0.61367193 0.88515627 0.71679695] | 13C NMR | 101 MHz | CDCl3 | 170.0, 167.6, 167.5, 160.9, 151.8, 142.9, 134.4, 131.7, 129.8, 129.0, 125.2, 123.6, 65.8, 58.7, 53.2, 52.2, 40.6, 7.2, 4.1 | null | [(170.0, None, None), (167.6, None, None), (167.5, None, None), (160.9, None, None), (151.8, None, None), (142.9, None, None), (134.4, None, None), (131.7, None, None), (129.8, None, None), (129.0, None, None), (125.2, None, None), (123.6, None, None), (65.8, None, None), (58.7, None, None), (53.2, None, None), (52.2, ... | 29 | 17 | 19 |
10.1002_chem.201602755 | COC(=O)C1(C(=O)OC)CC(N2C(=O)c3ccccc3C2=O)C(C)=C1Sc1ccccc1 | 53 | 53 | [0.58134196 0.41523438 0.755239 0.55039065] | [0.11424633 0.5699219 0.8856618 0.6894532 ] | 13C NMR | 101 MHz | CDCl3 | 170.8, 170.0, 167.6, 151.6, 136.0, 134.2, 131.7, 128.8, 128.0, 126.9, 125.3, 123.5, 67.6, 56.2, 53.0, 52.8, 36.5, 13.9 | null | [(170.8, None, None), (170.0, None, None), (167.6, None, None), (151.6, None, None), (136.0, None, None), (134.2, None, None), (131.7, None, None), (128.8, None, None), (128.0, None, None), (126.9, None, None), (125.3, None, None), (123.5, None, None), (67.6, None, None), (56.2, None, None), (53.0, None, None), (52.8, ... | 24 | 16 | 18 |
10.1021_acs.orglett.9b04264 | O(C[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 5 | 4 | [0.37999581 0.27070313 0.56778444 0.32070314] | [0.11819637 0.68437503 0.87818797 0.89531253] | 13C NMR | 125 MHz | CDCl3 | 173.4, 173.1, 137.7, 128.4, 127.7, 127.6, 73.3, 70.0, 68.2, 62.6, 34.3, 34.1, 31.9, 29.7, 29.6, 29.6, 29.5, 29.4, 29.3, 29.3, 29.1, 29.1, 24.9, 24.9, 22.7, 14.1 | null | [(173.4, None, None), (173.1, None, None), (137.7, None, None), (128.4, None, None), (127.7, None, None), (127.6, None, None), (73.3, None, None), (70.0, None, None), (68.2, None, None), (62.6, None, None), (34.3, None, None), (34.1, None, None), (31.9, None, None), (29.7, None, None), (29.6, None, None), (29.6, None, ... | 38 | 38 | 26 |
10.1021_acs.orglett.7b00627 | O=C1C=CCC1 | 5 | 4 | [0.28389222 0.17597657 0.31924067 0.21621095] | [0.11598709 0.73984381 0.87984499 0.78671881] | 1H NMR | 400.1 MHz | not_known | 0.33 (s, 6H, SiMe2), 0.96 | null | [('s', [], '6H', 0.33, 0.33)] | 6 | 4 | 6 |
10.1002_chem.201303688 | COC(=O)/C(Cl)=C/C(Cl)c1ccccc1 | 2 | 2 | [0.16721706 0.65351567 0.30292543 0.69882818] | [0.16362396 0.65039062 0.85128682 0.80312501] | 1H NMR | 400 MHz | CDCl3 | 3.85 (s, 3H), 5.92 (d, J = 10.0 Hz, 1H), 7.34-7.48 (m, 6H) | null | [('s', [], '3H', 3.85, 3.85), ('d', ['10.0Hz'], '1H', 5.92, 5.92), ('m', [], '6H', 7.48, 7.34)] | 10 | 6 | 10 |
10.1002_chem.201303688 | COC(=O)/C(Cl)=C/C(Cl)c1ccccc1 | 2 | 2 | [0.16721706 0.65351567 0.30292543 0.69882818] | [0.16362396 0.65039062 0.85128682 0.80312501] | 13C NMR | 100 MHz | CDCl3 | 162.3, 139.0, 137.7, 129.1, 129.0, 127.2, 124.8, 57.2, 53.5 | null | [(162.3, None, None), (139.0, None, None), (137.7, None, None), (129.1, None, None), (129.0, None, None), (127.2, None, None), (124.8, None, None), (57.2, None, None), (53.5, None, None)] | 11 | 9 | 9 |
10.1002_chem.201303688 | COC(=O)/C(Cl)=C/C(Cl)c1ccccc1Br | 3 | 3 | [0.18076026 0.43515627 0.31094081 0.48203127] | [0.16251839 0.42812501 0.85073401 0.63437506] | 1H NMR | 400 MHz | CDCl3 | 3.86 (s, 3H), 6.34 (d, J = 9.6 Hz, 1H), 7.19-7.23 (m, 1H), 7.32 (d, J = 9.6 Hz, 1H), 7.39 (t, J = 7.6 Hz, 1H), 7.59 (d, J = 8.0 Hz, 1H), 7.64 (dd, J = 1.2, 7.6 Hz, 1H) | null | [('s', [], '3H', 3.86, 3.86), ('d', ['9.6Hz'], '1H', 6.34, 6.34), ('m', [], '1H', 7.23, 7.19), ('d', ['9.6Hz'], '1H', 7.32, 7.32), ('t', ['7.6Hz'], '1H', 7.39, 7.39), ('d', ['8.0Hz'], '1H', 7.59, 7.59), ('dd', ['1.2Hz', '7.6Hz'], '1H', 7.64, 7.64)] | 9 | 7 | 9 |
10.1002_chem.201303688 | COC(=O)/C(Cl)=C/C(Cl)c1ccccc1Br | 3 | 3 | [0.18076026 0.43515627 0.31094081 0.48203127] | [0.16251839 0.42812501 0.85073401 0.63437506] | 13C NMR | 100 MHz | CDCl3 | 162.2, 138.0, 137.4, 133.3, 130.4, 129.3, 128.3, 126.1, 123.2, 56.2, 53.5 | null | [(162.2, None, None), (138.0, None, None), (137.4, None, None), (133.3, None, None), (130.4, None, None), (129.3, None, None), (128.3, None, None), (126.1, None, None), (123.2, None, None), (56.2, None, None), (53.5, None, None)] | 11 | 11 | 11 |
10.1002_chem.201303688 | COC(=O)C(Cl)=CC(Cl)c1ccccc1C | 3 | 3 | [0.18476793 0.65039062 0.31950894 0.7058594 ] | [0.33443411 0.65039062 0.84962845 0.71835943] | 1H NMR | 400 MHz | CDCl3 | 2.46 (s, 3H), 3.86 (s, 3H), 6.13 (d, J = 10 Hz, 1H), 7.18-7.20 (m, 1H), 7.24-7.26 (m, 2H), 7.43 (d, J = 9.6 Hz, 1H), 7.52-7.54 (m, 1H) | null | [('s', [], '3H', 2.46, 2.46), ('s', [], '3H', 3.86, 3.86), ('d', ['10Hz'], '1H', 6.13, 6.13), ('m', [], '1H', 7.2, 7.18), ('m', [], '2H', 7.26, 7.24), ('d', ['9.6Hz'], '1H', 7.43, 7.43), ('m', [], '1H', 7.54, 7.52)] | 12 | 8 | 12 |
10.1002_chem.201303688 | COC(=O)C(Cl)=CC(Cl)c1ccccc1C | 3 | 3 | [0.18476793 0.65039062 0.31950894 0.7058594 ] | [0.33443411 0.65039062 0.84962845 0.71835943] | 13C NMR | 100 MHz | CDCl3 | 162.3, 139.0, 136.1, 135.9, 131.0, 129.0, 127.5, 126.9, 124.7, 54.3, 53.5, 19.3 | null | [(162.3, None, None), (139.0, None, None), (136.1, None, None), (135.9, None, None), (131.0, None, None), (129.0, None, None), (127.5, None, None), (126.9, None, None), (124.7, None, None), (54.3, None, None), (53.5, None, None), (19.3, None, None)] | 12 | 12 | 12 |
10.1002_chem.201303688 | COC(=O)/C(Cl)=C/C(Cl)c1cccc(Br)c1 | 4 | 4 | [0.1589253 0.48750004 0.29269894 0.55000004] | [0.1586489 0.4839844 0.85128682 0.66289065] | 1H NMR | 400 MHz | CDCl3 | 3.86 (s, 3H), 6.34 (d, J = 9.6 Hz, 1H), 7.21 (dt, J = 1.6, 7.8 Hz, 1H), 7.32 (d, J = 9.2 Hz, 1H), 7.37-7.40 (m, 1H), 7.59 (dd, J = 0.8, 8.0 Hz, 1H), 7.64 (dd, J = 1.6, 8.0 Hz, 1H) | null | [('s', [], '3H', 3.86, 3.86), ('d', ['9.6Hz'], '1H', 6.34, 6.34), ('dt', ['1.6Hz', '7.8Hz'], '1H', 7.21, 7.21), ('d', ['9.2Hz'], '1H', 7.32, 7.32), ('m', [], '1H', 7.4, 7.37), ('dd', ['0.8Hz', '8.0Hz'], '1H', 7.59, 7.59), ('dd', ['1.6Hz', '8.0Hz'], '1H', 7.64, 7.64)] | 9 | 7 | 9 |
10.1002_chem.201303688 | COC(=O)/C(Cl)=C/C(Cl)c1cccc(Br)c1 | 4 | 4 | [0.1589253 0.48750004 0.29269894 0.55000004] | [0.1586489 0.4839844 0.85128682 0.66289065] | 13C NMR | 100 MHz | CDCl3 | 162.2, 138.0, 137.4, 133.3, 130.4, 129.3, 128.3, 126.1, 123.2, 56.2, 53.5 | null | [(162.2, None, None), (138.0, None, None), (137.4, None, None), (133.3, None, None), (130.4, None, None), (129.3, None, None), (128.3, None, None), (126.1, None, None), (123.2, None, None), (56.2, None, None), (53.5, None, None)] | 11 | 11 | 11 |
10.1002_chem.201303688 | COC(=O)/C(Cl)=C/C(Cl)c1cccc(C)c1 | 4 | 4 | [0.17081014 0.68671879 0.30762409 0.74609382] | [0.16141282 0.67812501 0.85018126 0.85703131] | 1H NMR | 400 MHz | CDCl3 | 2.37 (s, 3H), 3.85 (s, 3H), 5.88 (d, J = 9.6 Hz, 1H), 7.15-7.17 (m, 1H), 7.25-7.26 (m, 3H), 7.34 (d, J = 10.0 Hz, 1H) | null | [('s', [], '3H', 2.37, 2.37), ('s', [], '3H', 3.85, 3.85), ('d', ['9.6Hz'], '1H', 5.88, 5.88), ('m', [], '1H', 7.17, 7.15), ('m', [], '3H', 7.26, 7.25), ('d', ['10.0Hz'], '1H', 7.34, 7.34)] | 12 | 8 | 12 |
10.1002_chem.201303688 | COC(=O)/C(Cl)=C/C(Cl)c1cccc(C)c1 | 4 | 4 | [0.17081014 0.68671879 0.30762409 0.74609382] | [0.16141282 0.67812501 0.85018126 0.85703131] | 13C NMR | 100 MHz | CDCl3 | 162.3, 139.1, 138.9, 137.7, 129.9, 128.9, 127.9, 124.7, 124.3, 57.3, 53.4, 21.4 | null | [(162.3, None, None), (139.1, None, None), (138.9, None, None), (137.7, None, None), (129.9, None, None), (128.9, None, None), (127.9, None, None), (124.7, None, None), (124.3, None, None), (57.3, None, None), (53.4, None, None), (21.4, None, None)] | 12 | 12 | 12 |
10.1002_chem.201303688 | COC(=O)/C(Cl)=C/C(Cl)c1ccc(C)cc1 | 5 | 6 | [0.16749345 0.87968753 0.32227286 0.92656253] | [0.16141282 0.0918457 0.85128682 0.24570315] | 1H NMR | 400 MHz | CDCl3 | 2.36 (s, 3H), 3.85 (s, 3H), 5.89 (d, J = 9.6 Hz, 1H),7.20 (d, J = 8.0 Hz, 2H), 7.35 (d, J = 10.0 Hz, 1H), 7.35 (d, J = 8.0 Hz, 2H) | null | [('s', [], '3H', 2.36, 2.36), ('s', [], '3H', 3.85, 3.85), ('d', ['9.6Hz'], '1H', 5.89, 5.89), ('d', ['8.0Hz'], '2H', 7.2, 7.2), ('d', ['10.0Hz'], '1H', 7.35, 7.35), ('d', ['8.0Hz'], '2H', 7.35, 7.35)] | 12 | 6 | 12 |
10.1002_chem.201303688 | COC(=O)/C(Cl)=C/C(Cl)c1ccc(C)cc1 | 5 | 6 | [0.16749345 0.87968753 0.32227286 0.92656253] | [0.16141282 0.0918457 0.85128682 0.24570315] | 13C NMR | 100 MHz | CDCl3 | 162.3, 139.2, 139.2, 134.9, 129.7, 127.2, 124.6, 57.2, 53.4, 21.2 | null | [(162.3, None, None), (139.2, None, None), (139.2, None, None), (134.9, None, None), (129.7, None, None), (127.2, None, None), (124.6, None, None), (57.2, None, None), (53.4, None, None), (21.2, None, None)] | 12 | 10 | 10 |
10.1002_chem.201303688 | COC(=O)C(Cl)=CC(Cl)c1ccc(Cl)cc1Cl | 6 | 6 | [0.16030726 0.26777344 0.33249937 0.32363283] | [0.16086004 0.26093751 0.85073401 0.44101565] | 1H NMR | 400 MHz | CDCl3 | 3.86 (s, 3H), 6.29 (d, J = 9.6 Hz, 1H), 7.28 (d, J = 9.6 Hz, 1H), 7.32 (dd, J = 2.0, 8.4 Hz, 1H), 7.43 (d, J = 2.0 Hz, 1H), 7.57 (d, J = 8.4 Hz, 1H) | null | [('s', [], '3H', 3.86, 3.86), ('d', ['9.6Hz'], '1H', 6.29, 6.29), ('d', ['9.6Hz'], '1H', 7.28, 7.28), ('dd', ['2.0Hz', '8.4Hz'], '1H', 7.32, 7.32), ('d', ['2.0Hz'], '1H', 7.43, 7.43), ('d', ['8.4Hz'], '1H', 7.57, 7.57)] | 8 | 6 | 8 |
10.1002_chem.201303688 | COC(=O)C(Cl)=CC(Cl)c1ccc(Cl)cc1Cl | 6 | 6 | [0.16030726 0.26777344 0.33249937 0.32363283] | [0.16086004 0.26093751 0.85073401 0.44101565] | 13C NMR | 100 MHz | CDCl3 | 162.1, 137.4, 135.6, 134.3, 133.8, 130.0, 129.8, 128.0, 126.3, 53.6, 53.1 | null | [(162.1, None, None), (137.4, None, None), (135.6, None, None), (134.3, None, None), (133.8, None, None), (130.0, None, None), (129.8, None, None), (128.0, None, None), (126.3, None, None), (53.6, None, None), (53.1, None, None)] | 11 | 11 | 11 |
10.1002_chem.201303688 | c1ccc(COC(=O)/C(Cl)=C/C(Cl)c2ccccc2)cc1 | 6 | 6 | [0.1589253 0.84843753 0.31011163 0.89531253] | [0.32199648 0.84531256 0.85239237 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 5.26 (d, J = 2.8 Hz, 2H), 5.92 (d, J = 10.0 Hz, 1H), 7.34-7.38(m, 9H), 7.44-7.46 (m, 2H) | null | [('d', ['2.8Hz'], '2H', 5.26, 5.26), ('d', ['10.0Hz'], '1H', 5.92, 5.92), ('m', [], '9H', 7.38, 7.34), ('m', [], '2H', 7.46, 7.44)] | 14 | 9 | 14 |
10.1002_chem.201303688 | c1ccc(COC(=O)/C(Cl)=C/C(Cl)c2ccccc2)cc1 | 6 | 6 | [0.1589253 0.84843753 0.31011163 0.89531253] | [0.32199648 0.84531256 0.85239237 0.88593754] | 13C NMR | 100 MHz | CDCl3 | 161.7, 139.1, 137.7, 134.9, 129.1, 129.0, 128.7, 128.6, 128.4, 127.3, 125.0, 68.4, 57.2 | null | [(161.7, None, None), (139.1, None, None), (137.7, None, None), (134.9, None, None), (129.1, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (128.4, None, None), (127.3, None, None), (125.0, None, None), (68.4, None, None), (57.2, None, None)] | 17 | 13 | 13 |
10.1002_chem.201303688 | O=C(O)C(Cl)=CC(O)c1ccc(Br)cc1 | 7 | 7 | [0.56605045 0.25585939 0.72746326 0.3042969 ] | [0.15035715 0.34414064 0.85239237 0.71835943] | 1H NMR | 600 MHz | CD3COCD3 | 5.73 (d, J = 8.4 Hz, 1H), 7.18 (d, J = 8.4 Hz, 1H), 7.45 (d, J = 7.8 Hz, 2H), 7.57 (d, J = 8.4 Hz, 2H) | null | [('d', ['8.4Hz'], '1H', 5.73, 5.73), ('d', ['8.4Hz'], '1H', 7.18, 7.18), ('d', ['7.8Hz'], '2H', 7.45, 7.45), ('d', ['8.4Hz'], '2H', 7.57, 7.57)] | 8 | 6 | 6 |
10.1002_chem.201303688 | O=C(O)C(Cl)=CC(O)c1ccc(Br)cc1 | 7 | 7 | [0.56605045 0.25585939 0.72746326 0.3042969 ] | [0.15035715 0.34414064 0.85239237 0.71835943] | 13C NMR | 150 MHz | CD3COCD3 | 163.1, 143.7, 142.1, 132.4, 129.1, 124.7, 122.0, 70.7 | null | [(163.1, None, None), (143.7, None, None), (142.1, None, None), (132.4, None, None), (129.1, None, None), (124.7, None, None), (122.0, None, None), (70.7, None, None)] | 10 | 8 | 8 |
10.1002_anie.201204910 | Cc1cc(O)c(O)c2c(=O)c(O)cccc12 | 3 | 3 | [0.15422663 0.71953128 0.28440718 0.78515632] | [0.15035715 0.79375003 0.85128682 0.89843757] | 1H NMR | 300 MHz | DMSO-d6 | 14.91 (s, 1H), 9.64 (s, 2H), 7.60 (d, J = 11.8 Hz, 1H), 7.40 (s, 1H), 7.19 (d, J = 9.3 Hz, 1H), 6.83 (dd, J = 11.8, 9.5 Hz, 1H), 3.39 (s, 3H) | null | [('s', [], '1H', 14.91, 14.91), ('s', [], '2H', 9.64, 9.64), ('d', ['11.8Hz'], '1H', 7.6, 7.6), ('s', [], '1H', 7.4, 7.4), ('d', ['9.3Hz'], '1H', 7.19, 7.19), ('dd', ['11.8Hz', '9.5Hz'], '1H', 6.83, 6.83), ('s', [], '3H', 3.39, 3.39)] | 10 | 8 | 10 |
10.1002_anie.201204910 | Cc1cc(O)c(O)c2c(=O)c(O)cccc12 | 3 | 3 | [0.15422663 0.71953128 0.28440718 0.78515632] | [0.15035715 0.79375003 0.85128682 0.89843757] | 13C NMR | 75 MHz | DMSO-d6 | 185.01, 155.37, 149.33, 146.02, 130.38, 129.55, 129.42, 125.25, 123.14, 121.71, 118.64, 22.17 | null | [(185.01, None, None), (155.37, None, None), (149.33, None, None), (146.02, None, None), (130.38, None, None), (129.55, None, None), (129.42, None, None), (125.25, None, None), (123.14, None, None), (121.71, None, None), (118.64, None, None), (22.17, None, None)] | 12 | 12 | 12 |
10.1002_anie.201204910 | O=c1c(O)cccc2ccc(O)c(O)c12 | 4 | 4 | [0.15367385 0.12597657 0.28385441 0.17519533] | [0.15035715 0.18320313 0.85018126 0.26914065] | 1H NMR | 300 MHz | DMSO-d6 | 14.97 (s, 1H), 9.86 (s, 1H), 9.53 (s, 1H), 7.45 (td, J = 14.4, 10.1 Hz, 3H), 7.19 (dd, J = 9.5, 0.8 Hz, 1H), 6.77 (dd, J = 11.3, 9.5 Hz, 1H) | null | [('s', [], '1H', 14.97, 14.97), ('s', [], '1H', 9.86, 9.86), ('s', [], '1H', 9.53, 9.53), ('td', ['14.4Hz', '10.1Hz'], '3H', 7.45, 7.45), ('dd', ['9.5Hz', '0.8Hz'], '1H', 7.19, 7.19), ('dd', ['11.3Hz', '9.5Hz'], '1H', 6.77, 6.77)] | 8 | 8 | 8 |
10.1002_anie.201204910 | O=c1c(O)cccc2ccc(O)c(O)c12 | 4 | 4 | [0.15367385 0.12597657 0.28385441 0.17519533] | [0.15035715 0.18320313 0.85018126 0.26914065] | 13C NMR | 75 MHz | DMSO-d6 | 184.82, 155.15, 150.89, 146.56, 135.95, 131.88, 125.50, 123.27, 122.72, 120.66, 119.04 | null | [(184.82, None, None), (155.15, None, None), (150.89, None, None), (146.56, None, None), (135.95, None, None), (131.88, None, None), (125.5, None, None), (123.27, None, None), (122.72, None, None), (120.66, None, None), (119.04, None, None)] | 11 | 11 | 11 |
10.1002_anie.201204910 | O=c1c(O)cccc2cc(F)c(O)c(O)c12 | 4 | 4 | [0.15422663 0.29101564 0.28385441 0.34257815] | [0.14980437 0.34960941 0.85018126 0.47304689] | 1H NMR | 300 MHz | DMSO-d6 | 15.45 (s, 1H), 9.81 (s, 2H), 7.53-7.37 (m, 2H), 7.19 (dd, J = 9.6, 0.7 Hz, 1H), 6.86 (dd, J = 11.4, 9.6 Hz, 1H) | null | [('s', [], '1H', 15.45, 15.45), ('s', [], '2H', 9.81, 9.81), ('m', [], '2H', 7.53, 7.37), ('dd', ['9.6Hz', '0.7Hz'], '1H', 7.19, 7.19), ('dd', ['11.4Hz', '9.6Hz'], '1H', 6.86, 6.86)] | 7 | 7 | 7 |
10.1002_anie.201204910 | O=c1c(O)cccc2cc(F)c(O)c(O)c12 | 4 | 4 | [0.15422663 0.29101564 0.28385441 0.34257815] | [0.14980437 0.34960941 0.85018126 0.47304689] | 13C NMR | 75 MHz | DMSO-d6 | 184.20, 155.77, 154.17, 152.58, 134.70, 132.41, 124.98, 118.61, 118.17, 110.76, 110.50 | null | [(184.2, None, None), (155.77, None, None), (154.17, None, None), (152.58, None, None), (134.7, None, None), (132.41, None, None), (124.98, None, None), (118.61, None, None), (118.17, None, None), (110.76, None, None), (110.5, None, None)] | 11 | 11 | 11 |
10.1002_anie.201204910 | COc1cc2cccc(O)c(=O)c2c(O)c1O | 4 | 4 | [0.15450302 0.50390629 0.30126709 0.55703126] | [0.15090994 0.57226566 0.85073401 0.69492193] | 1H NMR | 300 MHz | DMSO-d6 | 15.14 (s, 1H), 9.50 (s, 1H), 9.38 (s, 1H), 7.52 (d, J = 11.2 Hz, 1H), 7.21-7.11 (m, 2H), 6.83 (dd, J = 11.3, 9.5 Hz, 1H), 3.97 (s, 3H) | null | [('s', [], '1H', 15.14, 15.14), ('s', [], '1H', 9.5, 9.5), ('s', [], '1H', 9.38, 9.38), ('d', ['11.2Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 7.21, 7.11), ('dd', ['11.3Hz', '9.5Hz'], '1H', 6.83, 6.83), ('s', [], '3H', 3.97, 3.97)] | 10 | 8 | 10 |
10.1002_anie.201204910 | COc1cc2cccc(O)c(=O)c2c(O)c1O | 4 | 4 | [0.15450302 0.50390629 0.30126709 0.55703126] | [0.15090994 0.57226566 0.85073401 0.69492193] | 13C NMR | 75 MHz | DMSO-d6 | 183.00, 155.57, 152.74, 151.27, 135.85, 135.13, 133.26, 124.36, 117.53, 116.51, 106.97, 56.37 | null | [(183.0, None, None), (155.57, None, None), (152.74, None, None), (151.27, None, None), (135.85, None, None), (135.13, None, None), (133.26, None, None), (124.36, None, None), (117.53, None, None), (116.51, None, None), (106.97, None, None), (56.37, None, None)] | 12 | 12 | 12 |
10.1002_anie.201204910 | COc1cc2cccc(OC)c(=O)c2c(O)c1OC | 4 | 4 | [0.15395024 0.72578129 0.31591584 0.78046879] | [0.14980437 0.79375003 0.85073401 0.89843757] | 1H NMR | 300 MHz | DMSO-d6 | 15.27 (s, 1H), 7.40 (d, J = 10.9 Hz, 1H), 7.08 (s, 1H), 6.85 (dt, J = 11.1, 9.3 Hz, 2H), 3.96 (s, 3H), 3.83 (s, 3H), 3.78 (s, 3H) | null | [('s', [], '1H', 15.27, 15.27), ('d', ['10.9Hz'], '1H', 7.4, 7.4), ('s', [], '1H', 7.08, 7.08), ('dt', ['11.1Hz', '9.3Hz'], '2H', 6.85, 6.85), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 3.78, 3.78)] | 14 | 8 | 14 |
10.1002_anie.201204910 | COc1cc2cccc(OC)c(=O)c2c(O)c1OC | 4 | 4 | [0.15395024 0.72578129 0.31591584 0.78046879] | [0.14980437 0.79375003 0.85073401 0.89843757] | 13C NMR | 75 MHz | DMSO-d6 | 185.62, 158.58, 157.95, 157.02, 136.66, 136.30, 134.41, 124.56, 117.50, 114.00, 106.64, 60.11, 56.69, 56.46 | null | [(185.62, None, None), (158.58, None, None), (157.95, None, None), (157.02, None, None), (136.66, None, None), (136.3, None, None), (134.41, None, None), (124.56, None, None), (117.5, None, None), (114.0, None, None), (106.64, None, None), (60.11, None, None), (56.69, None, None), (56.46, None, None)] | 14 | 14 | 14 |
10.1002_anie.201204910 | O(c1cc2cccc(O)c(=O)c2c(O)c1O)C(C)=O | 5 | 5 | [0.15477942 0.43984376 0.29242254 0.49140629] | [0.14925159 0.49765627 0.85239237 0.63984379] | 1H NMR | 300 MHz | DMSO-d6 | 15.53 (s, 1H), 11.23 (s, 1H), 9.71 (s, 1H), 7.38 (t, J = 13.5 Hz, 1H), 7.07 (d, J = 8.9 Hz, 1H), 6.87 (dd, J = 10.9, 9.0 Hz, 2H), 2.32 (s, 3H) | null | [('s', [], '1H', 15.53, 15.53), ('s', [], '1H', 11.23, 11.23), ('s', [], '1H', 9.71, 9.71), ('t', ['13.5Hz'], '1H', 7.38, 7.38), ('d', ['8.9Hz'], '1H', 7.07, 7.07), ('dd', ['10.9Hz', '9.0Hz'], '2H', 6.87, 6.87), ('s', [], '3H', 2.32, 2.32)] | 10 | 8 | 10 |
10.1002_anie.201204910 | O(c1cc2cccc(O)c(=O)c2c(O)c1O)C(C)=O | 5 | 5 | [0.15477942 0.43984376 0.29242254 0.49140629] | [0.14925159 0.49765627 0.85239237 0.63984379] | 13C NMR | 75 MHz | DMSO-d6 | 183.57, 168.48, 158.20, 156.36, 155.72, 138.93, 134.08, 127.02, 126.98, 116.78, 115.03, 110.07, 20.79 | null | [(183.57, None, None), (168.48, None, None), (158.2, None, None), (156.36, None, None), (155.72, None, None), (138.93, None, None), (134.08, None, None), (127.02, None, None), (126.98, None, None), (116.78, None, None), (115.03, None, None), (110.07, None, None), (20.79, None, None)] | 13 | 13 | 13 |
10.1002_anie.201204910 | O(c1cc2c(c(OC(C)=O)c1OC(C)=O)c(=O)c(OC(C)=O)ccc2)C(C)=O | 5 | 6 | [0.15422663 0.84765632 0.29795037 0.89921878] | [0.1486988 0.09028321 0.85073401 0.23164063] | 1H NMR | 300 MHz | DMSO-d6 | 7.84 (s, 1H), 7.47 (dd, J = 12.3, 0.7 Hz, 1H), 7.11 (dd, J = 8.7, 0.7 Hz, 1H), 6.81 (dd, J = 11.6, 8.7 Hz, 1H), 2.39-2.32 (m, 6H), 2.27 (s, 3H), 2.25 (s, 3H) | null | [('s', [], '1H', 7.84, 7.84), ('dd', ['12.3Hz', '0.7Hz'], '1H', 7.47, 7.47), ('dd', ['8.7Hz', '0.7Hz'], '1H', 7.11, 7.11), ('dd', ['11.6Hz', '8.7Hz'], '1H', 6.81, 6.81), ('m', [], '6H', 2.39, 2.32), ('s', [], '3H', 2.27, 2.27), ('s', [], '3H', 2.25, 2.25)] | 16 | 8 | 16 |
10.1002_anie.201204910 | O(c1cc2c(c(OC(C)=O)c1OC(C)=O)c(=O)c(OC(C)=O)ccc2)C(C)=O | 5 | 6 | [0.15422663 0.84765632 0.29795037 0.89921878] | [0.1486988 0.09028321 0.85073401 0.23164063] | 13C NMR | 75 MHz | DMSO-d6 | 180.87, 168.43, 168.17, 168.13, 167.64, 149.55, 145.48, 143.63, 137.23, 135.06, 134.26, 128.21, 124.70, 124.18, 123.79, 20.86, 20.59, 20.31 | null | [(180.87, None, None), (168.43, None, None), (168.17, None, None), (168.13, None, None), (167.64, None, None), (149.55, None, None), (145.48, None, None), (143.63, None, None), (137.23, None, None), (135.06, None, None), (134.26, None, None), (128.21, None, None), (124.7, None, None), (124.18, None, None), (123.79, Non... | 19 | 19 | 18 |
10.1002_anie.201204910 | COc1cc2cc(C(=O)O)cc(O)c(=O)c2c(O)c1O | 6 | 6 | [0.15450302 0.26171877 0.29795037 0.33632814] | [0.15035715 0.34960941 0.85018126 0.43554691] | 1H NMR | 300 MHz | DMSO-d6 | 14.99 (s, 1H), 13.41 (s, 1H), 9.83 (s, 1H), 9.65 (s, 1H), 8.65-8.18 (m, 1H), 7.63 (d, J = 1.5 Hz, 1H), 7.45 (s, 1H), 4.00 (s, 3H) | null | [('s', [], '1H', 14.99, 14.99), ('s', [], '1H', 13.41, 13.41), ('s', [], '1H', 9.83, 9.83), ('s', [], '1H', 9.65, 9.65), ('m', [], '1H', 8.65, 8.18), ('d', ['1.5Hz'], '1H', 7.63, 7.63), ('s', [], '1H', 7.45, 7.45), ('s', [], '3H', 4.0, 4.0)] | 10 | 8 | 10 |
10.1002_anie.201204910 | COc1cc2cc(C(=O)O)cc(O)c(=O)c2c(O)c1O | 6 | 6 | [0.15450302 0.26171877 0.29795037 0.33632814] | [0.15035715 0.34960941 0.85018126 0.43554691] | 13C NMR | 75 MHz | DMSO-d6 | 183.52, 168.14, 154.00, 152.49, 151.84, 138.49, 137.96, 130.51, 124.99, 116.74, 115.12, 110.19, 56.66 | null | [(183.52, None, None), (168.14, None, None), (154.0, None, None), (152.49, None, None), (151.84, None, None), (138.49, None, None), (137.96, None, None), (130.51, None, None), (124.99, None, None), (116.74, None, None), (115.12, None, None), (110.19, None, None), (56.66, None, None)] | 13 | 13 | 13 |
10.1002_anie.201204910 | COC(=O)c1cc(O)c(O)c(O)c1 | 6 | 6 | [0.15367385 0.58750002 0.2669945 0.65781256] | [0.14925159 0.66484378 0.84962845 0.80546878] | 1H NMR | 300 MHz | CD3OD | 7.06 (s, 2H), 4.98 (s, 3H), 3.82 (s, 3H) | null | [('s', [], '2H', 7.06, 7.06), ('s', [], '3H', 4.98, 4.98), ('s', [], '3H', 3.82, 3.82)] | 8 | 4 | 8 |
10.1002_anie.201204910 | COC(=O)c1cc(O)c(O)c(O)c1 | 6 | 6 | [0.15367385 0.58750002 0.2669945 0.65781256] | [0.14925159 0.66484378 0.84962845 0.80546878] | 13C NMR | 75 MHz | DMSO-d6 | 166.76, 146.09, 146.02, 138.84, 119.73, 108.94, 52.04 | null | [(166.76, None, None), (146.09, None, None), (146.02, None, None), (138.84, None, None), (119.73, None, None), (108.94, None, None), (52.04, None, None)] | 8 | 6 | 7 |
10.1002_anie.201204910 | COC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 7 | 7 | [0.15395024 0.09584961 0.3410675 0.18769532] | [0.14925159 0.20156251 0.85239237 0.34296876] | 1H NMR | 300 MHz | DMSO-d6 | 14.94 (s, 1H), 9.90 (s, 1H), 9.73 (s, 1H), 8.39 (d, J = 1.2 Hz, 1H), 7.58 (d, J = 1.6 Hz, 1H), 7.47 (s, 1H), 4.01 (s, 3H), 3.90 (s, 3H) | null | [('s', [], '1H', 14.94, 14.94), ('s', [], '1H', 9.9, 9.9), ('s', [], '1H', 9.73, 9.73), ('d', ['1.2Hz'], '1H', 8.39, 8.39), ('d', ['1.6Hz'], '1H', 7.58, 7.58), ('s', [], '1H', 7.47, 7.47), ('s', [], '3H', 4.01, 4.01), ('s', [], '3H', 3.9, 3.9)] | 12 | 8 | 12 |
10.1002_anie.201204910 | COC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 7 | 7 | [0.15395024 0.09584961 0.3410675 0.18769532] | [0.14925159 0.20156251 0.85239237 0.34296876] | 13C NMR | 75 MHz | DMSO-d6 | 183.60, 167.11, 154.19, 152.49, 151.91, 138.52, 138.24, 130.23, 123.91, 116.69, 114.49, 110.49, 56.71, 53.42 | null | [(183.6, None, None), (167.11, None, None), (154.19, None, None), (152.49, None, None), (151.91, None, None), (138.52, None, None), (138.24, None, None), (130.23, None, None), (123.91, None, None), (116.69, None, None), (114.49, None, None), (110.49, None, None), (56.71, None, None), (53.42, None, None)] | 14 | 14 | 14 |
10.1002_anie.201204910 | COC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1 | 7 | 7 | [0.15422663 0.59140627 0.2943573 0.67265628] | [0.15035715 0.68359382 0.85128682 0.78750001] | 1H NMR | 300 MHz | CDCl3 | 14.67 (s, 1H), 8.45 (d, J = 1.6 Hz, 1H), 8.19 (s, 1H), 8.01 (d, J = 1.6 Hz, 1H), 7.55 (s, 2H), 6.54 (s, 1H), 3.99 (s, 3H) | null | [('s', [], '1H', 14.67, 14.67), ('d', ['1.6Hz'], '1H', 8.45, 8.45), ('s', [], '1H', 8.19, 8.19), ('d', ['1.6Hz'], '1H', 8.01, 8.01), ('s', [], '2H', 7.55, 7.55), ('s', [], '1H', 6.54, 6.54), ('s', [], '3H', 3.99, 3.99)] | 10 | 8 | 10 |
10.1002_anie.201204910 | COC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1 | 7 | 7 | [0.15422663 0.59140627 0.2943573 0.67265628] | [0.15035715 0.68359382 0.85128682 0.78750001] | 13C NMR | 75 MHz | DMSO-d6 | 185.43, 167.00, 153.68, 151.74, 149.36, 139.24, 128.91, 128.87, 122.81, 122.40, 120.69, 115.68, 53.39 | null | [(185.43, None, None), (167.0, None, None), (153.68, None, None), (151.74, None, None), (149.36, None, None), (139.24, None, None), (128.91, None, None), (128.87, None, None), (122.81, None, None), (122.4, None, None), (120.69, None, None), (115.68, None, None), (53.39, None, None)] | 13 | 13 | 13 |
10.1002_anie.201204910 | CCOC(=O)c1cc(O)c(O)c(O)c1 | 7 | 8 | [0.1522919 0.81718753 0.26892923 0.91093753] | [0.15090994 0.09042969 0.84962845 0.15722656] | 1H NMR | 300 MHz | DMSO-d6 | 9.26 (s, 2H), 8.93 (s, 1H), 6.94 (s, 2H), 4.20 (q, J = 7.1 Hz, 2H), 1.27 (t, J = 7.1 Hz, 3H) | null | [('s', [], '2H', 9.26, 9.26), ('s', [], '1H', 8.93, 8.93), ('s', [], '2H', 6.94, 6.94), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('t', ['7.1Hz'], '3H', 1.27, 1.27)] | 10 | 5 | 10 |
10.1002_anie.201204910 | CCOC(=O)c1cc(O)c(O)c(O)c1 | 7 | 8 | [0.1522919 0.81718753 0.26892923 0.91093753] | [0.15090994 0.09042969 0.84962845 0.15722656] | 13C NMR | 75 MHz | DMSO-d6 | 166.26, 145.99, 138.77, 120.01, 108.89, 60.44, 14.71 | null | [(166.26, None, None), (145.99, None, None), (138.77, None, None), (120.01, None, None), (108.89, None, None), (60.44, None, None), (14.71, None, None)] | 9 | 7 | 7 |
10.1002_anie.201204910 | CCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 8 | 8 | [0.15367385 0.1890625 0.32337844 0.29843752] | [0.15035715 0.31289064 0.85128682 0.43554691] | 1H NMR | 300 MHz | DMSO-d6 | 14.95 (s, 1H), 9.89 (s, 1H), 9.72 (s, 1H), 8.37 (d, J = 1.6, 1H), 7.59 (d, J = 1.6 Hz, 1H), 7.46 (s, 1H), 4.35 (tt, J = 7.1, 3.5 Hz, 2H), 4.01 (s, 3H), 1.37 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 14.95, 14.95), ('s', [], '1H', 9.89, 9.89), ('s', [], '1H', 9.72, 9.72), ('d', "['1.6Hz']", '1H', 8.37, 8.37), ('d', ['1.6Hz'], '1H', 7.59, 7.59), ('s', [], '1H', 7.46, 7.46), ('tt', ['7.1Hz', '3.5Hz'], '2H', 4.35, 4.35), ('s', [], '3H', 4.01, 4.01), ('t', ['7.1Hz'], '3H', 1.37, 1.37)] | 14 | 9 | 14 |
10.1002_anie.201204910 | CCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 | 8 | 8 | [0.15367385 0.1890625 0.32337844 0.29843752] | [0.15035715 0.31289064 0.85128682 0.43554691] | 13C NMR | 75 MHz | DMSO-d6 | 183.56, 166.57, 154.15, 152.48, 151.89, 138.44, 138.20, 130.24, 124.16, 116.68, 114.50, 110.44, 62.21, 56.71, 14.62 | null | [(183.56, None, None), (166.57, None, None), (154.15, None, None), (152.48, None, None), (151.89, None, None), (138.44, None, None), (138.2, None, None), (130.24, None, None), (124.16, None, None), (116.68, None, None), (114.5, None, None), (110.44, None, None), (62.21, None, None), (56.71, None, None), (14.62, None, N... | 15 | 15 | 15 |
10.1002_anie.201204910 | CC(C)OC(=O)c1cc(O)c(O)c(O)c1 | 8 | 8 | [0.15395024 0.46171878 0.28164327 0.54296879] | [0.15090994 0.55312501 0.84962845 0.62031254] | 1H NMR | 300 MHz | DMSO-d6 | 9.18 (m, 3H), 6.93 (s, 2H), 5.42-4.82 (m, 1H), 1.26 (m, 6H) | null | [('m', [], '3H', 9.18, 9.18), ('s', [], '2H', 6.93, 6.93), ('m', [], '1H', 5.42, 4.82), ('m', [], '6H', 1.26, 1.26)] | 12 | 5 | 12 |
10.1002_anie.201204910 | CC(C)OC(=O)c1cc(O)c(O)c(O)c1 | 8 | 8 | [0.15395024 0.46171878 0.28164327 0.54296879] | [0.15090994 0.55312501 0.84962845 0.62031254] | 13C NMR | 75 MHz | DMSO-d6 | 165.75, 145.95, 138.68, 120.39, 108.88, 67.57, 22.20 | null | [(165.75, None, None), (145.95, None, None), (138.68, None, None), (120.39, None, None), (108.88, None, None), (67.57, None, None), (22.2, None, None)] | 10 | 7 | 7 |
10.1002_anie.201204910 | COc1cc2cc(C(=O)OC(C)C)cc(O)c(=O)c2c(O)c1O | 8 | 8 | [0.15422663 0.64765629 0.32835347 0.74765631] | [0.14925159 0.75703129 0.84907565 0.88046881] | 13C NMR | 75 MHz | DMSO-d6 | 183.55, 166.06, 154.13, 152.49, 151.88, 138.38, 138.17, 130.27, 124.51, 116.70, 114.54, 110.42, 69.83, 56.73, 22.08 | null | [(183.55, None, None), (166.06, None, None), (154.13, None, None), (152.49, None, None), (151.88, None, None), (138.38, None, None), (138.17, None, None), (130.27, None, None), (124.51, None, None), (116.7, None, None), (114.54, None, None), (110.42, None, None), (69.83, None, None), (56.73, None, None), (22.08, None, ... | 16 | 15 | 15 |
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