简介名称和标识符别名信息物化性质安全信息专业数据库参考相关分类相关产品

诃子林鞣酸 | 18942-26-2

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中文名称：诃子林鞣酸

英文名称： Chebulinic acid

CAS No.： 18942-26-2

分子式： C₄₁H₃₂O₂₇

分子量： 956.6766

如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击：诃子林鞣酸结构式

MSDS：诃子林鞣酸MSDS

PubChem CID： 99937814

价格行情：诃子林鞣酸价格

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诃子林鞣酸的其他展现形式

相关化合物

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诃子宁

b-D-Glucopyranose,1-(3,4,5-trihydroxybenzoate), cyclic 2®2:4®1-ester with (2S)-2-[(3S,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioicacid

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简介

Chebulinic acid 是一个天然的M. tuberculosis DNA gyrase抑制剂，也能抑制SMAD-3 phosphorylation和H+ K+-ATPase的活性。

名称和标识符

MDL	MFCD06656295
InChIKey	YGVHOSGNOYKRIH-ALZGHFRFSA-N
Inchi	1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14?,22?,24-,30?,31-,33?,34+,41?/m1/s1
SMILES	O1C([H])([C@]2([H])C([H])([C@@]([H])(C1([H])C([H])([H])OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O)OC(C([H])(C([H])([H])C(=O)O[H])[C@@]1([H])C([H])(C(=O)OC3C(=C(C([H])=C(C(=O)O2)C1=3)O[H])O[H])O[H])=O)OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O)OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O

别名信息

- 中文别名 -

诃子林鞣酸
诃子酸
柯黎勒酸
诃子林鞣酸(标准品)
诃子林鞣酸(对照品)

- 英文别名 -

Chebulinic acid
b-D-Glucopyranose,1,3,6-tris(3,4,5-trihydroxybenzoate), cyclic 2&reg
CHEBULINIC ACID(AS)
CHEBULINIC ACID(P)
1-ester with (2S)...

1-ester with (2S)-[(3R,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioicacid
2:4&reg
Eutannin
NSC 69862
CHEBULINIC ACID(SH)
NSC69862
2-[(4S,8R,12R)-13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-t
CID 250396
AS-79626
2-[trihydroxy-trioxo-bis[(3,4,5-trihydroxybenzoyl)oxy]-[(3,4,5-trihydroxybenzoyl)oxymethyl][?]yl]acetic acid
DTXSID30940460
7,11-Methanopyrano[4,3,2-kl][2,5,8]benzotrioxacyclotridecin-4-acetic acid, 2,3,3a,4,5,7,8,10,11,13-decahydro-3,15,16-trihydroxy-2,5,13-trioxo-10,17-bis[(3,4,5-trihydroxybenzoyl)oxy]-8-[[(3,4,5-trihydroxybenzoyl)oxy]methyl]-
2-[13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
18942-26-2
SCHEMBL992969
NSC69862
NSC-69862
NSC 69862
Eutannin
BCP09990
NSC-69862
2-[(4R,5S,7R,8R,11S,12S,13R,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
.BETA.-D-GLUCOPYRANOSE, 1,3,6-TRIS(3,4,5-TRIHYDROXYBENZOATE), CYCLIC 2->2:4->1-ESTER WITH (2S)-((3R,4S)-5-CARBOXY-3,4-DIHYDRO-3,7,8-TRIHYDROXY-2-OXO-2H-1-BENZOPYRAN-4-YL)BUTANEDIOIC ACID
HY-N2033
CS-5819
HVC8VQJ6EK
UNII-HVC8VQJ6EK
beta-D-Glucopyranose, cyclic 2,4-ester with 3-(6-carboxy-2,3,4-trihydroxyphenyl)-4-hydroxy-1,2,4-butanetricarboxylic acid, 1,3,6-tris(3,4,5-trihydroxybenzoate)
beta-D-GLUCOPYRANOSE, 1,3,6-TRIS(3,4,5-TRIHYDROXYBENZOATE), CYCLIC 2->2:4->1-ESTER WITH (2S)-((3R,4S)-5-CARBOXY-3,4-DIHYDRO-3,7,8-TRIHYDROXY-2-OXO-2H-1-BENZOPYRAN-4-YL)BUTANEDIOIC ACID
CHEBULINIC ACID
chebulinic acid
FT-0697896
CHEBI:3584
Q-100932
AC-31408

物化性质

实验特性

LogP	0.01790
PSA	447.09000
折射率	1.836
沸点	Not available
熔点	Not available
蒸气压	Not available
闪点	Not available
颜色与性状	Powder
密度	2.04

计算特性

精确分子量	956.11300
氢键供体数量	13
氢键受体数量	27
可旋转化学键数量	12
同位素质量	956.11309574 g/mol
重原子数量	68
复杂度	1880
同位素原子数量	0
确定原子立构中心数量	5
不确定原子立构中心数量	3
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	447
分子量	956.7

安全信息

WGK Germany	3
安全说明	H303+H313+H333
危险品运输编号	NONH for all modes of transport
危害声明	H303+H313+H333
警示性声明	P264+P280+P305+P351+P338+P337+P313
储存条件	Please store the product under the recommended conditions in the Certificate of Analysis.
信号词	warning

专业数据库参考

PubChemId	99937814

诃子林鞣酸 | 18942-26-2

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