5424-20-4 (β-单宁酸,Tannic acid, β)

CAS号:
5424-20-4
中文名称:
β-单宁酸
英文名称:
Tannic acid, β
分子式:
C76H52O46
分子量:
1701.19848

β-单宁酸(5424-20-4)名称与标识符

名称

中文别名:
单宁酸;β-单宁酸;
英文别名:
b-D-Glucopyranose,1,2,3,4,6-pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate];Tannic acid, β;decagalloyl glucose;DSSTox_CID_6076;DSSTox_GSID_26076;DSSTox_RID_78006;gallotanine;Gallotannic acid;gallotannin;penta-m-digalloyl-glucose;Quebracho extract;TANNIC ACID;Tanninum;Tannicum acidum;CS-0113395;NCGC00186054-02;Tannic acid, ACS reagent;CCG-270692;NSC-656273;BETA-D-GLUCOSE PENTAKIS[3,4-DIHYDROXY-5-[(3,4,5-TRIHYDROXYBENZOYL)OXY]BENZOATE];NCGC00095101-01;SMR000857330;beta-D-Glucose pentakis(3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoate);GTPL4319;cid_16129778;DA-51833;DTXSID00892987;BDBM60986;Tannic acid, technical;CAS-1401-55-4;Glycerite;TANNICACID;SCHEMBL409692;CHEMBL506247;Asian holly oak nutgall;Chinese gallotannin;[2,3-Dihydroxy-5-[[3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate;HY-135530;Tox21_300079;MLS001335996;AKOS015951319;NSC656273;Tannic acid, puriss., meets analytical specification of USP, powder;NCGC00253925-01;Tannic acid, SAJ first grade;Tannic acid, technical grade;MFCD00066397;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate;Q427956;5424-20-4;(2R,3R,4S,5R,6S)-4,5,6-tris({3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-2-[({3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)methyl]oxan-3-yl 3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]benzoate;s3951;tannic-acid;MLS001335995;Tannin (Tannic acid);Tannic acid, United States Pharmacopeia (USP) Reference Standard;.Beta.-D-glucopyranose, pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate];FEMA No. 3042;Tannic acid, puriss., 95.0%;Tannic acid, Source: Chinese natural gall nuts;EINECS 226-562-9;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]3,4,5-trihydroxybenzoate;Tox21_111422;C17409;Tannic acid, tested according to Ph.Eur.;NSC-758670;Q-201780;1401-55-4;NS00093444;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate;NCGC00186054-01;CHEBI:81066;(2S,3R,4S,5R,6R)-6-(((3,4-Dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoyl)oxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetrakis(3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoate);Tannic acid, Vetec(TM) reagent grade;BDBM50442879;

标识符

InChIKey:
LRBQNJMCXXYXIU-PPKXGCFTSA-N
Inchi:
InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
SMILES:
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O

β-单宁酸(5424-20-4)物化性质

实验特性

  • LogP : 4.83810
  • PSA : 777.98000
  • 折射率 : 1.927
  • 沸点 : 198ºC
  • 熔点 : 218 °C(lit.)
  • 闪点 : 198 °C
  • 颜色与性状 : 淡 黄色至黄褐色的固体 带有一种微弱 气味
  • 密度 : 2.12

计算特性

  • 精确分子量 : 1700.173
  • 氢键供体数量 : 25
  • 氢键受体数量 : 46
  • 可旋转化学键数量 : 31
  • 同位素质量 : 1700.173
  • 重原子数量 : 122
  • 复杂度 : 3570
  • 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 : 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) : 6.2
  • 拓扑分子极性表面积 : 778A^2

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