苯甲酰芍药苷 | 38642-49-8

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中文名称：苯甲酰芍药苷
英文名称：Benzoylpaeoniflorin
CAS No.：38642-49-8 分子式：C₃₀H₃₂O₁₂ 分子量：584.5679
植物源：芍药牡丹
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
价格行情：苯甲酰芍药苷价格
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苯甲酰芍药苷的其他展现形式

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名称和标识符

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

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- 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

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物化性质

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

实验特性

LogP	0.50720
PSA	170.44000
沸点	742.934℃/760mmHg
颜色与性状	Powder

安全信息纠错

储存条件	Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month

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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