2,3,7,8-tetrahydroxy-1-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)chromeno[5,4,3-cde]chromene-5,10-dione | 1104525-49-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: 2,3,7,8-tetrahydroxy-1-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)chromeno[5,4,3-cde]chromene-5,10-dione
• CAS: 1104525-49-6
• 化学式: C₂₀H₁₆O₁₃
• 分子量: 464.339
• InChiKey: TYQKMPBNQMSCBE-XTLTWRLWSA-N

物化性质

• 沸点：
  888.5±65.0 °C(Predicted)
• 密度：
  2.036±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.17
• 重原子数：
  33.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  231.49
• 氢给体数：
  8.0
• 氢受体数：
  13.0

反应信息

• 作为产物：
  描述：

  stachyurin 在 盐酸 、 水 作用下， 生成 2,3,7,8-tetrahydroxy-1-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)chromeno[5,4,3-cde]chromene-5,10-dione
  参考文献：
  名称：

  Flavonol glucuronides and C-glucosidic ellagitannins from Melaleuca squarrosa

  摘要：

  Two flavonoids and three ellagitannins, squarrosanins A, B, and C, were isolated from the leaves of Melaleuca squarrosa. The flavonoids were characterized structurally as kaempferol-3-O-(2 ''-O-galloyl)-glucuronide and herbacetin-3-O-glucuronide, while the ellagitannins were characterized as monomeric and dimeric C-glucosidic ellagitannins by application of spectroscopic and chemical methods. The antioxidant effect of the polyphenolic constituents of the M. squarrosa leaves was also examined in vitro, and C-glucosidic tannins including oligomers were shown to be more effective radical scavengers against 1,1diphenyl-2-picrylhydi-azyl (DPPH) than flavonoids and ordinary ellagitannins. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.phytochem.2008.04.004