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苯甲酰芍药苷 | 38642-49-8

苯甲酰芍药苷
Benzoylpaeoniflorin
38642-49-8
C30H32O12
584.57
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:苯甲酰芍药苷结构式
21631106
苯甲酰芍药苷价格
简介
苯甲酰芍药苷 (Benzoylpaeoniflorin) 是一种从白芍中提取的天然化合物,可以通过降低细胞凋亡,有潜力用于冠心病的研究。
名称和标识符
MDL MFCD00869479
InChIKey LATYEZNGPQKAIK-ZNHABTHLSA-N
Inchi 1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19+,20-,21?,22-,25+,26+,27+,28?,29-,30-/m1/s1
SMILES O1[C@]2([H])C3(C([H])([H])OC(C4C([H])=C([H])C([H])=C([H])C=4[H])=O)[C@@]4([H])[C@](C([H])([H])[C@@]1(C([H])([H])[H])[C@@]3(C4([H])[H])O[C@@]1([H])[C@@]([H])(C([H])([C@@]([H])([C@@]([H])(C([H])([H])OC(C3C([H])=C([H])C([H])=C([H])C=3[H])=O)O1)O[H])O[H])O[H])(O[H])O2
别名信息
- 中文别名 -
  • 苯甲酰芍药苷
  • 苯甲酰芍药苷 植物提取物,标准品,对照品
  • 苯甲酰芍药苷HPLC98
  • 苯甲酰芍药苷对照品
  • 黄芪甲苷
  • 苯甲酰芍药苷 标准品
  • BENZOYLPAEONIFLORIN 苯甲酰芍药苷
  • BENZOYLPAEONIFLORIN 苯甲酰芍药苷 标准品
  • 苯甲酰芍药苷(标准品)
  • 苯甲酰芍药苷, >99%
  • 苯甲酰芍药苷对照品,
  • ((2S,2AR,2A1S,3AR,4R,5AR)-2A-(((2S,3R,4S,5S,6R)-6-((苯甲氧基)甲基)-3,4,5-三羟基四氢-2H-吡喃-2-基)氧基)-4-羟基-2-甲基六氢-2H-1,5-二氧杂-2,4-甲基环丁烷[CD]戊烯-2A1-基)苯甲酸甲酯
  • 标准品对照品】BENZOYLPAEONIFLORIN
  • 苯甲酰芍药苷(对照品)
- 英文别名 -
  • benzoylpaeoniflorin
  • beta-D-Glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, 6-benzoate, (1aR-(1aalpha,2beta,3aalpha,5alpha,5aalpha,5balpha))-
  • {(3S,5R,6S)-1-({[(4,5-dihydroxycyclohex-2-en-1-yl)carbonyl]oxy}methyl)-3-[(1aR)-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-2-oxabicyclo[2.2.1]hept-3-yl}methyl benzoate
  • [(1aR,2S,3aR,5R,5aR,5bS)-1a-[(6-O-benzoyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl benzoate
  • b-D-Glucopyranoside,(1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl,6-benzoate
  • Enzoylaconitine
  • [ "" ]
  • [(2R,3S,4S,5R,6S)-6-[[(1R,5R,6R,8S)-2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3
  • N2436
  • CID 122173252
  • CB0171
  • [(2R,3S,5R,6S)-6-[[(1S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3
  • Benzoylpaeoniflorin
  • Benzoylpaeoniflorin, >99%
  • Benzoylpaeoniflorin 38642-49-8
  • Paeoniflorin Benzoyl Impurity
  • β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, 6-benzoate
  • ((2S,2aR,2a1S,3aR,4R,5aR)-2a-(((2S,3R,4S,5S,6R)-6-((benzoyloxy)methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-2-methylhexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methyl benzoate
  • CHEBI:69583
  • CCG-270143
  • AC-34005
  • HMS3886L18
  • Q27137925
  • 38642-49-8
  • AKOS037645102
  • NS00093951
  • CHEMBL4861111
  • AS-57134
  • MFCD00869479
  • s9149
  • [6-[[2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
  • HY-N0852
  • CS-3644
  • BDBM50378694
  • CHEMBL1077641
  • Benzoylpaeonilflorin
  • Paeonin A
  • (+)-Paeonin A
物化性质
实验特性
LogP 0.50720
PSA 170.44000
折射率 1.682
沸点 742.934℃/760mmHg
熔点 No data available
闪点 243.1±26.4 °C
溶解度 DMSO (Slightly), Methanol (Slightly)
颜色与性状 Powder
酸度系数(pKa) 11.52±0.70(Predicted)
密度 1.56
计算特性
精确分子量 584.18900
氢键供体数量 4
氢键受体数量 12
可旋转化学键数量 10
同位素质量 584.18937645 g/mol
重原子数量 42
复杂度 1070
同位素原子数量 0
确定原子立构中心数量 9
不确定原子立构中心数量 2
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 0.7
拓扑分子极性表面积 170
分子量 584.6
相关文献
专业数据库参考
PubChemId 21631106
化合物详情(旧版)

物理化学性质

密度: 1.566g/cm3
沸点: 742.934°C at 760 mmHg
闪点: 243.058°C
蒸汽压: 0mmHg at 25°C


扩展阅读
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