CAS 118-34-3|Siringin|Sinapyl alcohol 4-<i>O</i>-glucoside|(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol|Methoxyconiferine|(2R,3S,4S,5R,6S)...

基本信息

化学结构

分子式

C₁₇H₂₄O₉

分子量

372.36706

精确质量

372.14203235

电荷

InChI

InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/t12-,13-,14+,15-,17+/m1/s1

InChIKey

QJVXKWHHAMZTBY-GAGVYUBLSA-N

Canonic Smiles

OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

Isomeric Smiles

O(c1c(OC)cc(/C=C/CO)cc1OC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO

计算属性

JChem

Acid pKa

12.199723

质子受体

质子供体

LogD (pH = 5.5)

-1.0711644

LogD (pH = 7.4)

-1.071171

Log P

-1.0711643

摩尔折射率

90.2442

极化性

35.68462

极化表面积

138.07

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

SiringinSinapyl alcohol 4-O-glucosideMethoxyconiferineSyringosideIlexanthin ALilacinEleutheroside BMagnoleninSyringinLigustrinEleutheroside B(E)-4-[-3-Hydroxy-1-propenyl]-2,6-dimethoxyphenyl-β-D-glucopyranosideSyringinSyringin

IUPAC标准名

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

IUPAC传统名

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol syringin

名称和标识

数据登录号

Chemspider ID

维基百科标题

PubChem CID

CAS号