202650-88-2 ((E) -绿原酸,(E)-Chlorogenic Acid)

(E) -绿原酸(202650-88-2)名称与标识符

名称

中文别名:
(-)-5-咖啡酰奎宁酸;
英文别名:
3-caffeoyl-D-quinic acid;3-O-caffeoylquinic acid;5-O-caffeoylquinic acid;5-O-[(E)-caffeoyl]quinic acid;chlorogenic acid;Chlorogenic acid humate;Trans-chlorogenic acid;(E)-Chlorogenic Acid;SR-01000946600-1;CHEMBL284616;[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid;Igasuric acid;Chlorogenic acid,;Chlorogenic Acid1510;Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts);Prestwick_112;NSC 407296;NSC70861;(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid;327-97-9;trans-5-O-Caffeoylquinic acid;bmse000387;CHEBI:95271;caffeoylquinic acid;Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1alpha,3beta,4alpha,5alpha))-;Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard;SDCCGMLS-0066467.P001;CS-3766;DTXSID101318952;Quinic acid, 3-caffeoyl-, E-;HY-N0055;NCGC00168941-05;AKOS015955866;Chlorogenic acid 10 microg/mL in Acetonitrile;Chlorogenic-acid;Chlorogenic acid (8CI);C00852;CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S-(1-.ALPHA.,3-.BETA.,4-.ALPHA.,5-.ALPHA.))-;D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43;SCHEMBL19466;CCG-38471;DTXSID3024786;318ADP12RI;Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard;(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;Hlorogenic acid;1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate);Chlorogenic acid [MI];SR-01000841185;BSPBio_000414;Caffeoyl quinic acid;Chlorogenic acid, primary pharmaceutical reference standard;Acid, 3-Caffeoylquinic;AC-6032;Prestwick3_000427;Chlorogenic acid, >=95% (titration);NSC 70861;CHLOROGENIC ACID (USP-RS);CHLOROGENIC ACID [USP-RS];(1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylicacid;Tox21_202495;NCGC00168941-02;NCGC00168941-03;CAS-327-97-9;BSPBio_003353;Chlorogenic acid 1000 microg/mL in Acetone;AS-12284;5-CQA;s2280;HMS2235F03;Heriguard;GTPL12477;NSC-70861;(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid;Chlorogenic acid (constituent of st. john's wort);(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid;SR-01000841185-4;Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-;NS00015066;3-trans-Caffeoylquinic acid;DTXCID604786;3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid;SMR000857273;Spectrum5_000733;Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-;1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate;NCGC00168941-01;CCRIS 1400;5-caffeoyl quinic acid;[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid;edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid;202650-88-2;CHEBI:16112;Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-;HMS2096E16;Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-;(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid;3-O-caffeoyl-D-quinic acid;(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid;Caffetannic acid;Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1S,3R,4R,5R)-;3 Caffeoylquinic Acid;MFCD00003862;Caffeylquinic acid;BIDD:ER0453;Q421964;(+)-Chlorogenic acid;Chlorogenicacid;CP chlorogenic acid;trans-Caffeic acid 5-o-D-quinate;F16266;BDBM50327036;3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid;NSC-407296;BDBM513080;Acid, Chlorogenic;3-(3,4-Dihydroxycinnamoyl)quinate;HMS1569E16;5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid;(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID;(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid;3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid;Chlorogenate;UNII-318ADP12RI;SPECTRUM210800;(1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid;(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid;BPBio1_000456;3-Caffeoylquinate;3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid;MLS002153805;HMS3649E06;NCGC00260044-01;(1S-(1alpha,3beta,4alpha,5alpha))3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid;SR-01000946600;NSC407296;EINECS 206-325-6;1ST40089;BRD-K47114202-001-06-2;Chlorogenic acid (constituent of st. john's wort) [DSC];DB12029;(1S,3R,4R,5R)-3-(((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid;ACon1_000581;HMS1923C11;Chlorogenic acid [WHO-DD];CWVRJTMFETXNAD-JUHZACGLSA-N;cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-;edit(1S,3R,4R,5R)-3-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-;32CF6D13-8F08-485F-B79E-F8A6AC318E07;3-Caffeoylquinic acid;Hlorogenate;Prestwick2_000427;Quinic acid, 5-caffeoyl-;3-(3,4-Dihydroxycinnamoyl)quinic acid;Helianthic acid;CHLOROGENIC ACID with HPLC [327-97-9];5-Caffeoylquinic acid (IUPAC);(+)-5-Caffeoyl quinic acid;5-Caffeoylquinic acid (CAS);3-Caffeoylquinic acid (IUPAC);Isochlorogenic acid;5-Caffeoylquinic acid;3-Caffeoylquinic acid (CAS);cis-5-caffeoyl-quinic acid;[327-97-9];trans-5-O-Caffeoyl-D-quinate;Neochlorogenic acid;Chlorogenic_acid;206-325-6;HY-N0055R;Chlorogenic acid hemihydrate;Chlorogenic acid, Chiral;Chlorogenic acid (Standard);1,3,4,5-Tetrahydroxy-cyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate);AP-163/40806917;BRD-K47114202-001-14-6;cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-;ALBB-030169;FC08630;MSK40089;

标识符

InChIKey:
CWVRJTMFETXNAD-JUHZACGLSA-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(/C=C/C1C=CC(=C(C=1)O)O)=O)[C@H]1[C@@H]([C@@H](C[C@@](C(=O)O)(C1)O)O)O

(E) -绿原酸(202650-88-2)物化性质

计算特性

  • 精确分子量 : 354.09508215g/mol
  • 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 : 354.09508215g/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
  • 拓扑分子极性表面积 : 165Ų

(E) -绿原酸(202650-88-2)推荐厂家 更多厂家(10)

(E) -绿原酸(202650-88-2)合成路线

合成路线:1 步
反应条件:
参考文献:
Investigating the Chemical Changes of Chlorogenic Acids during Coffee Brewing: Conjugate Addition of Water to the Olefinic Moiety of Chlorogenic Acids and Their Quinides
Matei, Marius Febi; Jaiswal, Rakesh; Kuhnert, Nikolai, Journal of Agricultural and Food Chemistry, 2012, 60(49), 12105-12115
合成路线:1 步
反应条件:
参考文献:
Investigating the Chemical Changes of Chlorogenic Acids during Coffee Brewing: Conjugate Addition of Water to the Olefinic Moiety of Chlorogenic Acids and Their Quinides
Matei, Marius Febi; Jaiswal, Rakesh; Kuhnert, Nikolai, Journal of Agricultural and Food Chemistry, 2012, 60(49), 12105-12115

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