Name: Beta-Acetoxyisovalerylshikonin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212664596
Cas No:69091-17-4
常用名:Beta-Acetoxyisovalerylshikonin
别名:乙酰氧基异戊酰阿卡宁, β-乙酰氧基异戊酰阿卡宁, Acetoxyisovalerylalkannin
别名:乙酰氧基异戊酰阿卡宁, β-乙酰氧基异戊酰阿卡宁, Acetoxyisovalerylalkannin
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
InChI key:BQSAGDWOHVQNFB-SFHVURJKSA-N

分子式:C23H26O8
分子量:430.453
氢键供体数 (HBD):2
氢键受体数 (HBA):6
LogP:4.010808
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|

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