Name: Bruceoside A
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT214315743
Cas No:63306-30-9
常用名:Bruceoside A
别名:鸦胆子苷 A
IUPAC:methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-11-ene-17-carboxylate
IUPAC:methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-11-ene-17-carboxylate
InChI key:AKSGLPBROCFVSE-TUHDNREHSA-N

分子式:C32H42O16
分子量:682.672
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12[#6@@H](-[#8]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8][C@]3([H])[#6][C@@]4([H])[#6@H](-[#6])-[#6](=O)-[#6](-[#8]-[#6@@H]-5-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-5-[#8])=[#6][C@]4([#6])[C@@]4([H])[#6@@H](-[#8])-[#6@H](-[#8])[C@]1([#8]-[#6][C@@]234)[#6](=O)-[#8]-[#6] |c:35|
SMILES:[H][C@]12[#6@@H](-[#8]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8][C@]3([H])[#6][C@@]4([H])[#6@H](-[#6])-[#6](=O)-[#6](-[#8]-[#6@@H]-5-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-5-[#8])=[#6][C@]4([#6])[C@@]4([H])[#6@@H](-[#8])-[#6@H](-[#8])[C@]1([#8]-[#6][C@@]234)[#6](=O)-[#8]-[#6] |c:35|

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