BVL
概要
| 表記: | (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| 別名: | (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| 組成式: | C21 H22 O4 |
| 電荷: | 0 |
| 化学式量: | 338.397 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| OpenEye OEToolkits | 1.5.0 | (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(c1c(O)cc(OC)c(c1)C\C=C(/C)C)\C=C\c2ccc(O)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c2ccc(O)cc2 |
| SMILES | CACTVS | 3.341 | COc1cc(O)c(cc1CC=C(C)C)C(=O)C=Cc2ccc(O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=CCc1cc(c(cc1OC)O)C(=O)\C=C\c2ccc(cc2)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=CCc1cc(c(cc1OC)O)C(=O)C=Cc2ccc(cc2)O)C |
| InChI | InChI | 1.03 | InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ |
| InChIKey | InChI | 1.03 | ZUGCRBMNFSAUOC-YRNVUSSQSA-N |
