256459-34-4 (Dactylorhin A,Dactylorhin A)

CAS号:
256459-34-4
中文名称:
Dactylorhin A
英文名称:
Dactylorhin A
分子式:
C40H56O22
分子量:
888.859455108643
简介:
Dactylorhin A 是从 Gymnadenia conopsea 根茎中分离得到的一种琥珀酸衍生物酯。Dactylorhin A 对 RAW 264.7 巨噬细胞产生 NO 有中等程度的抑制作用。

Dactylorhin A(256459-34-4)名称与标识符

名称

中文别名:
双[4-(β-D-吡喃吡喃氧基)苄基](2R)-2-(β-D-吡喃氧基)-2-异丁基琥珀酸盐;1, 4-二[4-(葡萄糖氧) 苄基] -2-异丁基苹果酸酯-2-葡萄糖苷;
英文别名:
Dactylorhin A;MEGxp0_001355;Bis[4-(β-D-glucopyranosyloxy)benzyl] (2R)-2-(β-D-glucopyranosyloxy)-2-isobutylsuccinate;beta-D-Glucopyranoside, ((2R)-2-(beta-D-glucopyranosyloxy)-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene)bis-;bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate;DTXSID801346255;AKOS040760359;MS-31654;1ST159695;ACon1_001494;CHEMBL4861038;bis[[4-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-(2-methylpropyl)-2-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate;HY-125531;NCGC00180448-01;CS-0092126;Bis(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl) (R)-2-isobutyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)succinate;BRD-K87894247-001-01-8;256459-34-4;DactylorhinA;1,4-Bis((4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)phenyl)methyl) (2S)-2-((2S)-butan-2-yl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)butanedioic acid;1,4-Bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2S)-2-[(2S)-butan-2-yl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioic acid;bis((4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl) (2R)-2-(2-methylpropyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutanedioate;Dactylorhin Abeta-D-Glucopyranoside, ((2R)-2-(beta-D-glucopyranosyloxy)-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene)bis-;DA-52292;1,4-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2R)-2-(2-methylpropyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioate;

标识符

InChIKey:
QUCKZYFUROTIBC-HDQVGPIMSA-N
Inchi:
1S/C40H56O22/c1-18(2)11-40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-5-9-22(10-6-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-3-7-21(8-4-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h3-10,18,23-25,27-38,41-43,45-53H,11-17H2,1-2H3/t23-,24-,25-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,40-/m1/s1
SMILES:
O([C@@](C(=O)OCC1C=CC(=CC=1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)(CC(=O)OCC1C=CC(=CC=1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)CC(C)C)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Dactylorhin A(256459-34-4)物化性质

实验特性

  • 颜色与性状 : Powder

计算特性

  • 精确分子量 : 888.32632341 g/mol
  • 氢键供体数量 : 12
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 20
  • 同位素质量 : 888.32632341 g/mol
  • 重原子数量 : 62
  • 复杂度 : 1380
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 16
  • 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) : -2.1
  • 拓扑分子极性表面积 : 351
  • 分子量 : 888.9