Name: Safflower-yellow
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212001008
Cas No:36338-96-2
常用名:Safflower-yellow
别名:红花黄色素
IUPAC:(2Z,6S)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-{[(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene}-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
IUPAC:(2Z,6S)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-{[(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene}-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
InChI key:WLYGSPLCNKYESI-RSUQVHIMSA-N

分子式:C43H42O22
分子量:910.787
氢键供体数 (HBD):15
氢键受体数 (HBA):22
LogP:-3.0343463
SMILES:OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@]1(O)C(O)=C(\C=C2\C(=O)C(C(=O)\C=C\c3ccc(O)cc3)=C(O)[C@@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=O)C(=O)C(C(=O)\C=C\c2ccc(O)cc2)=C1O |c:67,t:15,33|
SMILES:OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@]1(O)C(O)=C(\C=C2\C(=O)C(C(=O)\C=C\c3ccc(O)cc3)=C(O)[C@@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=O)C(=O)C(C(=O)\C=C\c2ccc(O)cc2)=C1O |c:67,t:15,33|

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