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3118-34-1 分子结构
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1-(3-hexanoyl-2,4,6-trihydroxyphenyl)hexan-1-one

ChemBase编号:154668
分子式:C18H26O5
平均质量:322.39604
单一同位素质量:322.17802393
SMILES和InChIs

SMILES:
CCCCCC(=O)c1c(cc(c(c1O)C(=O)CCCCC)O)O
Canonical SMILES:
CCCCCC(=O)c1c(O)cc(c(c1O)C(=O)CCCCC)O
InChI:
InChI=1S/C18H26O5/c1-3-5-7-9-12(19)16-14(21)11-15(22)17(18(16)23)13(20)10-8-6-4-2/h11,21-23H,3-10H2,1-2H3
InChIKey:
JRHOSBCIYWDGHN-UHFFFAOYSA-N

引用这个纪录

CBID:154668 http://www.chembase.cn/molecule-154668.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
1-(3-hexanoyl-2,4,6-trihydroxyphenyl)hexan-1-one
IUPAC传统名
1-(3-hexanoyl-2,4,6-trihydroxyphenyl)hexan-1-one
别名
1,1′-(2,4,6-Trihydroxy-1,3-phenylene)bis-1-hexanone
2,4-(bis-1-ketohexyl)phloroglucinol
Hyp9
CAS号
3118-34-1
MDL号
MFCD16875422
PubChem SID
162248806
PubChem CID
15659415

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Sigma Aldrich
H9791 external link 加入购物车 请登录
数据来源 数据ID
PubChem 15659415 external link

理论计算性质

理论计算性质

JChem
Acid pKa 8.420199  质子受体
质子供体 LogD (pH = 5.5) 6.8458114 
LogD (pH = 7.4) 6.8068833  Log P 6.8463287 
摩尔折射率 89.6661 cm3 极化性 34.36583 Å3
极化表面积 94.83 Å2 可自由旋转的化学键 10 
里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
DMSO: >20 mg/mL expand 查看数据来源
外观
white to light yellow powder expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
纯度
≥98% (HPLC) expand 查看数据来源
Empirical Formula (Hill Notation)
C18H26O5 expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  H9791 external link
Biochem/physiol Actions
Hyperforin is the active ingredient in St. John′s Wort. It is used to treat depression, known to indirectly inhibit reuptake of serotonin and norepinephrine at the synapse, and recently discovered to exert its actions by directly activating TRPC6. TRPC6 is a member of the canonical transient receptor potential (TRPC) family of ion channels. DAG is the endogenous activator of this channel, and Hyperforin is the only known TRPC6-selective activator. Although it is broadly used, Hyperforin is chemically unstable. Efforts to find a stable but pharmacologically similar TRPC6 activator resulted in the discovery of Hyp9, a simplified phloroglucinol derivative. Like Hyperforin, Hyp9 inhibits serotonin reuptake and induces neurite outgrowth. It increases calcium entry into the cell and selectively increases current through TRPC6 channels.

参考文献

参考文献

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专利

专利

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