ION
概要
表記: | ARISTOLOCHENE |
別名: | 6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO-NAPHTHALENE |
組成式: | C15 H24 |
電荷: | 0 |
化学式量: | 204.351 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 | (4S,4aR,6S)-4,4a-dimethyl-6-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene |
OpenEye OEToolkits | 1.5.0 | (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene |
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 | C2=C1CCCC(C)C1(CC(\C(=C)C)C2)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C |
SMILES | CACTVS | 3.341 | C[CH]1CCCC2=CC[CH](C[C]12C)C(C)=C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCCC2=CCC(CC12C)C(=C)C |
InChI | InChI | 1.03 | InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1 |
InChIKey | InChI | 1.03 | YONHOSLUBQJXPR-KCQAQPDRSA-N |