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

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

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

别名

RutecarpineRutacarpineRutaecarpineRutaecarpinRhetine8,13-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

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

保存温度

2-8°C

个人保护装置

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

德国WGK号

MSDS下载

下载链接

联合国危险货物编号

2811

RID/ADR

UN 2811 6.1/PG 3

联合国危险货物包装类别(PG)

联合国危险货物等级

6.1

产品相关信息

成盐信息

Free Base

纯度

>98% (HPLC)

97.5

Empirical Formula (Hill Notation)

C18H13N3O

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)

理化性质

溶解度

DMSO: soluble18 mg/mL (clear yellow solution)

H2O: insoluble

外观

white solid

Yellow powder

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

化合物性质

分子相关蛋白质

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分子图谱

暂无数据

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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

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

IUPAC标准名

别名

RutecarpineRutacarpineRutaecarpineRutaecarpinRhetine8,13-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

数据登录号

CAS号

PubChem SID

MDL号

PubChem CID

描述信息

S2349