Name: Isogambogenin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214312577
Cas No:173938-23-3
常用名:Isogambogenin
IUPAC:(2E)-4-[(2S,13S)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal
IUPAC:(2E)-4-[(2S,13S)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal
InChI key:KYPSMUUXSFJTAR-ZSZGXTAGSA-N

分子式:C38H46O7
分子量:614.779
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8][C@@]34[#6]5-[#6]-[#6@@H](-[#6]=[#6]3-[#6](=O)-c2c1-[#8])-[#6](=O)C4([#6]\[#6]=[#6](/[#6])-[#6]=O)[#8]C5([#6])[#6] |c:25,TLB:25:24:21:41.42,26:21:23.24.32:41.42,35:34:22.23:25.26,41:34:22.23:25.26,THB:20:21:23.24.32:41.42|
SMILES:[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8][C@@]34[#6]5-[#6]-[#6@@H](-[#6]=[#6]3-[#6](=O)-c2c1-[#8])-[#6](=O)C4([#6]\[#6]=[#6](/[#6])-[#6]=O)[#8]C5([#6])[#6] |c:25,TLB:25:24:21:41.42,26:21:23.24.32:41.42,35:34:22.23:25.26,41:34:22.23:25.26,THB:20:21:23.24.32:41.42|

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