CAS 84-26-4|rutaecarpine|3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one|Rutecarpine|Rutacarpine|Rutaecarpine|Rutaecarpin|Rhetine|8,13-Di...

基本信息

化学结构

分子式

C₁₈H₁₃N₃O

分子量

287.31532

精确质量

287.10586205

电荷

InChI

InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2

InChIKey

ACVGWSKVRYFWRP-UHFFFAOYSA-N

Canonic Smiles

O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2

Isomeric Smiles

n12c(nc3c(c1=O)cccc3)c1c(CC2)c2c([nH]1)cccc2

计算属性

JChem

Acid pKa

13.441173

质子受体

质子供体

LogD (pH = 5.5)

2.9095914

LogD (pH = 7.4)

2.9099379

Log P

2.9099426

摩尔折射率

87.2307

极化性

32.738087

极化表面积

48.46

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

RutaecarpinRutecarpineRhetineRutaecarpineRutacarpine8,13-Dihydro-indolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-oneRutaecarpine7,8-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one

IUPAC标准名

3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one 3,13,21-triazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

IUPAC传统名

rutaecarpine 3,13,21-triazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

名称和标识

数据登录号

CAS号

PubChem SID

MDL号

PubChem CID

数据登录号

化合物性质

安全信息

保存条件

-20°C

联合国危险货物等级

6.1

保存温度

2-8°C

个人保护装置

Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

联合国危险货物包装类别(PG)

MSDS下载

下载链接

德国WGK号

RID/ADR

UN 2811 6.1/PG 3

联合国危险货物编号

2811

产品相关信息

成盐信息

Free Base

Empirical Formula (Hill Notation)

C18H13N3O

纯度

>98% (HPLC)

97.5

应用领域

Antihypertensive agent.

Evodia rutaecarpa is used in Chinese medicine against headache, abdominal pain, dysentery and cholera.

A major component of the Chinese drug Wou-chou-yu (the dried fruit of Evodia rutaecarpa). Also isol. from the bark of Hortia arborea and Hortia badinii, and from the root wood of Zanthoxylum integrifoliolum (Rutaceae)

药理学性质

相关基因信息

human ... CYP1A1(1543), CYP1A2(1544), CYP1B1(1545)

生物活性机理

Vasodilator

理化性质

溶解度

H2O: insoluble

DMSO: soluble18 mg/mL (clear yellow solution)

外观

white solid

Yellow powder

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

描述信息

Selleck Chemicals

S2349

Research Area: Cardiovascular Disease , Inflammation , Neurological Disease
Biological Activity:
Rutaecarpine is an indolopyridoquinazolinone alkaloid isolated from Evodia rutaecarpa and related herbs, which has shown a variety of intriguing biological properties such as anti-thrombotic, anticancer, anti-inflammatory and analgesic, anti-obesity and thermoregulatory, vasorelaxing activity, as well as effects on the cardiovascular and endocrine systems. [1]

InterBioScreen

BB_NC-2569

Evodia rutaecarpa (Juss.) Benth

Sigma Aldrich

R3277

Biochem/physiol Actions
Delayed rectifier K+ channel blocker. Inhibits platelet aggregation; vasoldilator.

描述信息

参考文献

PubChem文献

数据源提供

• www.mdpi.com/1420-3049/13/2/272/pdf

• Chiou, W.-F. et al., Eur. J. Pharmacol., 1994, 257, 59

• Yamazaki, M. et al., Tet. Lett., 1966, 3221; 1967, 3317

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

别名

RutaecarpinRutecarpineRhetineRutaecarpineRutacarpine8,13-Dihydro-indolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-oneRutaecarpine7,8-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one

IUPAC标准名

IUPAC传统名

rutaecarpine 3,13,21-triazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

数据登录号

CAS号

PubChem SID

MDL号

PubChem CID