452311-56-7 ((10-beta-D-glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-anthracen-9(10H)-one)

CAS号:
452311-56-7
英文名称:
10-beta-D-glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-anthracen-9(10H)-one
分子式:
C21H22O9
分子量:
418.393987178802

10-beta-D-glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-anthracen-9(10H)-one(452311-56-7)名称与标识符

名称

英文别名:
10-beta-D-glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-anthracen-9(10H)-one;10-beta-glucopyranosyl-1,8-dihydroxy-3-hydroxymethylanthracen-9-one;10-glucopy;10-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone;9(10H)-anthracenone, 10-beta-D-glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl;aloin;aloin A;aloin B;barbaloin;barbaloin a;isobarbaloin;10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone;BDBM50269016;SMP1_000011;UNII-648RW354S9;1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one;10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone;EN300-19740121; cent-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone;1,8- Dihydroxy-3-hydroxymethyl-10-beta-D-glucopyranosyl-9-anthron;452311-56-7;CHEBI:73222;HY-N6013;AI3-19097;NSC 758464;DTXSID6048755;ALOIN (MART.);Q27140379;BRD-A63615100-001-02-1;1,8-dihydroxy-3-(hydroxymethyl)-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)anthracen-9(10H)-one;CCG-230807;Alloin;MS-27308;AKOS015895347;CHEMBL497001;(1S)-1,5-anhydro-1-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol;SCHEMBL4974144;BRD-A63615100-001-03-9;10-(1,5'-Anhydroglucosyl)aloe-emodin-9-anthrone;(1S)-1,5-anhydro-1-(4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl)-D-glucitol;8015-61-0;NSC227189;aloin A/B;ALOIN (USP-RS);Aloin, Cape;Aloin, curaco;Aloinum;1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one;10-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one;EINECS 215-808-0;NSC631263;NSC 227189;NSC 631263;10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone,(R)-;CS-0032167;10-;Aloins;9(10H)-Anthracenone, 10-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-;GTPL12498;DB15477;10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone;UNII-W41H6S09F4;W41H6S09F4;

标识符

MDL:
MFCD00137579
InChIKey:
AFHJQYHRLPMKHU-CGISPIQUSA-N
Inchi:
1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1
SMILES:
O1[C@H](CO)[C@H]([C@@H]([C@H]([C@@H]1C1C2C=CC=C(C=2C(C2C(=CC(CO)=CC1=2)O)=O)O)O)O)O

10-beta-D-glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-anthracen-9(10H)-one(452311-56-7)物化性质

计算特性

  • 精确分子量 : 418.12638228Da
  • 氢键供体数量 : 7
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 3
  • 同位素质量 : 418.12638228Da
  • 重原子数量 : 30
  • 复杂度 : 630
  • 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 : 1
  • 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) : -0.1
  • 拓扑分子极性表面积 : 168Ų

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