Name: 30-Hydroxygambogic acid
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214312472
Cas No:881027-36-7
常用名:30-Hydroxygambogic acid
IUPAC:(2E)-4-[(2S,8S,17S)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-(hydroxymethyl)but-2-enoic acid
IUPAC:(2E)-4-[(2S,8S,17S)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-(hydroxymethyl)but-2-enoic acid
InChI key:MNNVIONVHRRQPF-CCXRYARJSA-N

分子式:C38H44O9
分子量:644.761
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#8]-c2c(-[#6]\[#6]=[#6](\[#6])-[#6])c3-[#8][C@@]45[#6]6-[#6]-[#6@@H](-[#6]=[#6]4-[#6](=O)-c3c(-[#8])c2-[#6]=[#6]1)-[#6](=O)C5([#6]\[#6]=[#6](/[#6]-[#8])-[#6](-[#8])=O)[#8]C6([#6])[#6] |c:22,33,TLB:22:21:18:43.44,23:18:20.21.32:43.44,35:34:19.20:22.23,43:34:19.20:22.23,THB:17:18:20.21.32:43.44|
SMILES:[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#8]-c2c(-[#6]\[#6]=[#6](\[#6])-[#6])c3-[#8][C@@]45[#6]6-[#6]-[#6@@H](-[#6]=[#6]4-[#6](=O)-c3c(-[#8])c2-[#6]=[#6]1)-[#6](=O)C5([#6]\[#6]=[#6](/[#6]-[#8])-[#6](-[#8])=O)[#8]C6([#6])[#6] |c:22,33,TLB:22:21:18:43.44,23:18:20.21.32:43.44,35:34:19.20:22.23,43:34:19.20:22.23,THB:17:18:20.21.32:43.44|

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