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新绿原酸 | 906-33-2

新绿原酸
Neochlorogenic acid
906-33-2
C16H18O9
354.308725833893
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:新绿原酸结构式
329770338
新绿原酸价格
简介
Neochlorogenic acid 是在干果和其他植物中发现的一种天然多酚化合物。Neochlorogenic acid 抑制 TNF-α 和 IL-1β 产生。 Neochlorogenic acid 抑制 iNOS 和 COX-2 蛋白表达。Neochlorogenic acid 还抑制磷酸化的 NF-κB p65 和 p38 MAPK 活化。
名称和标识符
MDL MFCD10566639
InChIKey CWVRJTMFETXNAD-NXLLHMKUSA-N
Inchi 1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
SMILES O([C@H]1[C@@H](O)[C@H](O)C[C@](O)(C(=O)O)C1)C(=O)/C=C/C1C=CC(O)=C(O)C=1
别名信息
- 中文别名 -
  • 新绿原酸
  • 5-咖啡奎宁酸
  • 5-咖啡酰奎宁酸
  • Neochlorogenic酸
  • 新绿原酸(标准品)
  • 新绿原酸对照品
  • 5-二咖啡酰奎宁酸
  • 5-咖啡酰奎尼酸
  • 5-咖啡酰奎宁酸 植物提取物,标准品,对照品
  • 新绿原酸 标准品
  • 新绿原酸(对照品)
- 英文别名 -
  • Neochlorogenic acid
  • 5-Caffeoylquinic acid
  • trans-5-O-Caffeoyl-D-quinate
  • (1R,3R,4S,5R)-5-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,3,4-trihydroxycyclohexane-1-carboxylic acid
  • (E)-Neochlorogenic Acid
  • Cyclohexanecarboxylicacid,3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-,(1R,3R,4S,5R)-
  • Nochlorogenic acid
  • trans-5-O-Caffeoylquinic acid
  • (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
  • 5-Dicaffeoylquinic acid
  • 5-O-(trans-3,4-Dihydroxycinnamoyl)-D-quinic acid
  • Neochlorogenate
  • trans-Neochlorogenic acid
  • 5-O-Caffeoylquinic acid
  • O4601UER1Z
  • trans-5-O-caffeoyl-D-quinic acid
  • Neochlorogenic-acid
  • 1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
  • (1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-
  • (1R,3R,4S,5R)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid (ACI)
  • Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)- (9CI)
  • Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1R-[1α,3α(E),4α,5β]]- (ZCI)
  • Neochlorogenic acid (6CI, 8CI)
  • (E)-Neochlorogenic acid
  • 3-O-(E)-Caffeoylquinic acid
  • 3-trans-O-Caffeoylquinic acid
  • 5-(E)-Caffeoylquinic acid
  • 5-O-Caffeolyquinic acid
  • Neochlorogenic acid, analytical standard
  • [1R - (1alpha,3alpha,4alpha,5beta )] - 3 - [[3 - (3,4 - dihydroxyphenyl) - 1 - oxoallyl]oxy] - 1,4,5 - trihydroxycyclohexanecarboxylic acid
  • UNII-O4601UER1Z
  • (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid
  • SCHEMBL13567302
  • AC-6061
  • N1155
  • Cyclohexanecarboxylic acid,3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1R,3R,4S,5R)-
  • 906-33-2
  • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1R-(1alpha,3alpha(E),4alpha,5beta))-
  • HMS3886H18
  • Quinic acid, 5-caffeoyl-, E-
  • NEOCHLOROGENIC ACID (CONSTITUENT OF ST. JOHN'S WORT)
  • 202650-88-2
  • NCGC00169121-02
  • 342811-68-1
  • CCG-268077
  • 656B3E48-4F1F-4FC8-A3B2-B0FADAB84AF5
  • 5-Caffeylquinic acid
  • CHEMBL249450
  • (1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
  • (1R-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.))-3-((3-(3,4-DIHYDROXYPHENYL)-1-OXOALLYL)OXY)-1,4,5-TRIHYDROXYCYCLOHEXANECARBOXYLIC ACID
  • CS-3770
  • s9136
  • Q-100887
  • ACon1_000392
  • NEOCHLOROGENIC ACID (CONSTITUENT OF ST. JOHN'S WORT) [DSC]
  • (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
  • MFCD10566639
  • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.(E),4.ALPHA.,5.BETA.))-
  • neochlorogenic_acid
  • C17147
  • SCHEMBL18317299
  • BDBM50163308
  • NS00097276
  • Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-
  • CYCLOHEXANECARBOXYLIC ACID, 3-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4,5-TRIHYDROXY-, (1R,3R,4S,5R)-
  • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.))-
  • 3-O-(E)-CAFFEOYLQUINIC ACID
  • trans-5-O-caffeoyl-D-quinate
  • EINECS 212-997-1
  • 5-O-caffeoyl quinic acid
  • CHEBI:16384
  • Neochlorogenic acid, from Lonicera japonica, >=98.0% (HPLC)
  • Q6992128
  • (1R-(1alpha,3alpha,4alpha,5beta))-3-((3-(3,4-Dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
  • 3-CQA
  • DTXSID301347903
  • HY-N0722
  • AKOS015901853
  • NCGC00169121-01
  • AS-75008
  • caffeoylquinic acid
物化性质
实验特性
LogP -0.64590
PSA 164.75000
折射率 1.69
沸点 No data available
闪点 245.5 °C
颜色与性状 Powder
密度 1.6500
计算特性
精确分子量 354.09500
氢键供体数量 6
氢键受体数量 9
可旋转化学键数量 5
同位素质量 354.09508215 g/mol
重原子数量 25
复杂度 534
同位素原子数量 0
确定原子立构中心数量 4
不确定原子立构中心数量 0
确定化学键立构中心数量 1
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) -0.4
互变异构体数量 16
表面电荷 0
拓扑分子极性表面积 165
分子量 354.31
国际标准相关数据
EINECS 212-997-1
海关数据
海关编码 29182900
相关文献
专业数据库参考
PubChemId 329770338
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