HIT ID: HIT212664596
Cas No: 69091-17-4
分子式: C23H26O8
分子量: 430.453
常用名: Beta-Acetoxyisovalerylshikonin
氢键受体数 (HBA): 6
氢键供体数 (HBD): 2
LogP: 4.010808
IUPAC: (1S)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-(acetyloxy)-3-methylbutanoate
IUPAC: (1S)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-(acetyloxy)-3-methylbutanoate
SMILES: [#6]\[#6](-[#6])=[#6]\[#6]-[#6@H](-[#8]-[#6](=O)-[#6]C([#6])([#6])[#8]-[#6](-[#6])=O)-[#6]-1=[#6]-[#6](=O)-c2c(-[#8])ccc(-[#8])c2-[#6]-1=O |t:17|
SMILES: [#6]\[#6](-[#6])=[#6]\[#6]-[#6@H](-[#8]-[#6](=O)-[#6]C([#6])([#6])[#8]-[#6](-[#6])=O)-[#6]-1=[#6]-[#6](=O)-c2c(-[#8])ccc(-[#8])c2-[#6]-1=O |t:17|
InChI key: BQSAGDWOHVQNFB-SFHVURJKSA-N
