Name: Punicalagin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

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HIT ID:HIT212651487
Cas No:65995-63-3
常用名:Punicalagin
别名:安石榴苷, 安石榴甙
IUPAC:(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.0^{4,9}.0^{10,19}.0^{13,18}.0^{16,25}.0^{17,22}.0^{26,31}.0^{38,55}.0^{41,46}.0^{47,52}]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone
IUPAC:(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.0^{4,9}.0^{10,19}.0^{13,18}.0^{16,25}.0^{17,22}.0^{26,31}.0^{38,55}.0^{41,46}.0^{47,52}]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone
InChI key:ZJVUMAFASBFUBG-UYMKNUMKSA-N

分子式:C48H28O30
分子量:1084.722
氢键供体数 (HBD):17
氢键受体数 (HBA):24
LogP:3.9437373
SMILES:OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c56)-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12
SMILES:OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c56)-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12

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