Name: 3-Feruloyl-4-caffeoylquinic acid
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT213890897
Cas No:96990-65-7
常用名:3-Feruloyl-4-caffeoylquinic acid
常用名:3-Feruloyl-4-caffeoylquinic acid
别名:3-阿魏酰-4-咖啡酰奎尼酸
IUPAC:(1S,3R,4R,5R)-3-{[3-(4-{[5-(3-{[(1R,2R,3R,5S)-5-carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,5-dihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl)-2-hydroxyphenoxy]methoxy}-3-methoxyphenyl)prop-2-enoyl]oxy}-4-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxycyclohexane-1-carboxylic acid
IUPAC:(1S,3R,4R,5R)-3-{[3-(4-{[5-(3-{[(1R,2R,3R,5S)-5-carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,5-dihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl)-2-hydroxyphenoxy]methoxy}-3-methoxyphenyl)prop-2-enoyl]oxy}-4-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxycyclohexane-1-carboxylic acid
InChI key:QLXKYQMOAUHDBK-MFTZFTKGSA-N

分子式:C52H50O24
分子量:1058.948
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:COc1cc(C=CC(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)=O)ccc1OCOc1cc(C=CC(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)=O)ccc1O |w:5.4,21.21,43.45,59.62|
SMILES:COc1cc(C=CC(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)=O)ccc1OCOc1cc(C=CC(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)=O)ccc1O |w:5.4,21.21,43.45,59.62|

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