1617-55-6 ((+)-没食子儿茶素,(+)-Gallocatechin)

CAS号:
1617-55-6
中文名称:
(+)-没食子儿茶素
英文名称:
(+)-Gallocatechin
分子式:
C15H14O7
分子量:
306.267465114594

(+)-没食子儿茶素(1617-55-6)名称与标识符

名称

英文别名:
(2R,3S)-2-(3,4,5-Trihydroxyphenyl)chroman-3,5,7-triol;(+)-gallocatechin;2H-1-Benzopyran-3,5,7-triol,3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R,3S)-rel-;gallocatechol;(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;Dl-gallocatechin;2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, trans-(+-)-;UNII-HEJ6575V1X;(2R,3S)-2-(3,4,5-Trihydroxy-phenyl)-1-benzopyran-3,5,7-triol;4-{1-Butyl-9-[1-(4,6-dimethyl-pyrimidine-5-carbonyl)-4-methyl-piperidin-4-yl]-2-oxo-3,0-diaza-spiro[5.5]undec-3-ylmethyl}-piperidine-1-carboxylic acid methyl ester;NS00094555;(2R*,3S*)-3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol;(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol;CS-0022247;2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R,3S)-rel-;(2R,3S)-flavan-3,5,7,3',4',5'-hexol;2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R,3S)-;BDBM50135165;(2R,3S)-gallocatechin;CHEBI:31018;(2R,3S)-3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol;MEGxp0_000240;LMPK12020002;AKOS022180463;(2R*,3S*)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;DTXSID10914220;E80664;(2R,3S)-flavan-3,3',4',5,5',7-hexol;(2R,3S)-(+)-gallocatechin;(+)-gallocatechol;CHEMBL125743;1617-55-6;(+-)-Gallocatechol;NSC674038;CHEBI:68330;Gallocatechin;ACon1_000994;970-73-0;CCG-267530;S9048;NSC-674038;(+)-trans-3,3',4',5,5',7-Hexahydroxyflavan;2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-trans)-;(2R*,3S*)- 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol;HEJ6575V1X;AC-34513;NSC 674038;AS-78230;rel-(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(+-)-Gallocatechin;XG171201;SCHEMBL3872234;Casuarin;d-Gallocatechin;2H-1-Benzopyran-3,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-trans-);(2R,3S)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol;2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-,(2R,3S)-;NCGC00169777-01;NCI60_026203;(2R,3S)-2-(3,4,5-Trihydroxy-phenyl)-chroman-3,5,7-triol;HY-N0521A;Gallocatechol, (+-)-;

标识符

MDL:
MFCD06798946
InChIKey:
XMOCLSLCDHWDHP-SWLSCSKDSA-N
Inchi:
1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
SMILES:
O1C2C=C(C=C(C=2C[C@@H]([C@H]1C1C=C(C(=C(C=1)O)O)O)O)O)O

(+)-没食子儿茶素(1617-55-6)物化性质

实验特性

  • LogP : 1.25170
  • PSA : 130.61000
  • 折射率 : 1.775
  • 沸点 : 685.6°Cat760mmHg
  • 闪点 : 368.5°C
  • 密度 : 1.695

计算特性

  • 精确分子量 : 306.073953
  • 氢键供体数量 : 6
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 1
  • 同位素质量 : 306.073953
  • 重原子数量 : 22
  • 复杂度 : 380
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 不确定原子立构中心数量 : 0
  • 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
  • 拓扑分子极性表面积 : 131

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