種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C20H25NO4/c1-11-6-5-7-12-10-13(19(25-4)21-16(11)12)17(23)15-14(22)8-9-20(2,3)18(15)24/h5-10,14-15,17-18,22-24H,1-4H3/t14-,15+,17-,18+/m1/s1 |
InChIKey | InChI | 1.06 | AYRKTHYXDWJLTM-ATLSCFEFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nc2c(C)cccc2cc1[C@@H](O)[C@@H]3[C@H](O)C=CC(C)(C)[C@H]3O |
SMILES | CACTVS | 3.385 | COc1nc2c(C)cccc2cc1[CH](O)[CH]3[CH](O)C=CC(C)(C)[CH]3O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc2c1nc(c(c2)[C@H]([C@@H]3[C@@H](C=CC([C@H]3O)(C)C)O)O)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc2c1nc(c(c2)C(C3C(C=CC(C3O)(C)C)O)O)OC |