89886-30-6 (3,4-DCQA,3,4-DCQA)

结构式:
CAS号:
89886-30-6
中文名称:
3,4-DCQA
英文名称:
3,4-DCQA
分子式:
C25H24O12
分子量:
516.450868606567

3,4-DCQA(89886-30-6)名称与标识符

名称

英文别名:
3,4-DCQA;3,4-diCQA;3,4-di-O-caffeoyl quinic acid;3,4-di-O-caffeoyl-L-quinic acid;3,4-di-O-caffeoylquinic acid;3,4-di-O-caffeoyl-quinic acid;3,4-di-trans-caffeoylquinic acid;3,4-O-dicaffeyoylquinic acid;4,5-diCQA;4,5-di-CQA;4,5-di-O-(E)-caffeoylquinic acid;4,5-di-O-caffeoyl quinic acid;4,5-Di-O-caffeoylquinic acid, >=85% (LC/MS-ELSD);CCG-269823;ACon1_000313;CS-3771;UNII-E57A0DKE0B;NSC-649410;HY-N0058;Isochlorogenic acid b;Isochlorogenic acid C(4,5');(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid;AC-6052;Q27276885;(1R,3R,4S,5R)-3,4-bis(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,5-dihydroxycyclohexanecarboxylic acid;1ST15169;3,4-di-O-caffeoylquinicacid;Isochlorogenic acid C(4,5);Isochlorogenic acid C;(1R,3R,4S,5R)-3,4-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexanecarboxylicacid;4,5-Dicaffeoylquinic acid;4,5-DCQA;SCHEMBL15396049;NCGC00180681-01;NCGC00180681-02;(1R,3R,4S,5R)-3,4-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexanecarboxylic acid;AKOS025402182;CHEMBL177126;BDBM50056908;4,5-Bis(3,4-dihydroxycinnamoyl)quinic acid;Q-100399;CHEBI:141136;NCGC00180681-03;(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid;E57A0DKE0B;89886-30-6;14534-61-3;Cyclohexanecarboxylic acid,3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-,(1R,3R,4S,5R)-;4,5-Dicaffeoylquinic acids;(1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,5-dihydroxy-cyclohexanecarboxylic acid;4,5-Di-O-caffeoylquinic acid;isochlorogenic-acid-c;MFCD10566623;(4S,1R,3R,5R)-3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid;57378-72-0;Cyclohexanecarboxylic acid, 3,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,5-dihydroxy-, (1R,3R,4S,5R)-;methyl-3,5-di-O-caffeoylquinate;3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid;s9034;AS-74958;(1R,3R,4S,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid;Isochlorogenic acid b;(-)-4,5-Dicaffeoyl quinic acid;4,5-Dicaffeoylquinic acid (CAS);sochlorogenic acid c;3,4-Dicaffeoylquinic acid (CAS);4,5-Di-O-trans-caffeoyl quinic acid;3,4-Dicaffeoylquinic acid;4,5-Dicaffeoylquinic acid (Standard);DA-74546;HY-N0058R;DA-70040;Isochlorogenic acid C?;FD64832;

标识符

InChIKey:
UFCLZKMFXSILNL-RVXRWRFUSA-N
Inchi:
1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
SMILES:
O(C(/C=C/C1C=CC(=C(C=1)O)O)=O)[C@@H]1C[C@@](C(=O)O)(C[C@H]([C@@H]1OC(/C=C/C1C=CC(=C(C=1)O)O)=O)O)O

3,4-DCQA(89886-30-6)物化性质

计算特性

  • 精确分子量 : 516.12677620g/mol
  • 氢键供体数量 : 7
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 9
  • 同位素质量 : 516.12677620g/mol
  • 重原子数量 : 37
  • 复杂度 : 887
  • 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 : 2
  • 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) : 1.5
  • 拓扑分子极性表面积 : 211Ų

3,4-DCQA(89886-30-6)推荐厂家 更多厂家(1)

公司名称手机号/电话联系人QQ微信询单
云南西力生物技术股份有限公司 18788556290
+86-871-65217109
郑经理 1477035482
询单

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