6'''-(4'''-O-β-D-glucopyranosyl)vanilloyl spinosin | 1399718-57-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: 6'''-(4'''-O-β-D-glucopyranosyl)vanilloyl spinosin
• 英文别名: 6'''-(4"'-O-β-D-glucopyranosyl)vanilloyl spinosin
• CAS: 1399718-57-0
• 化学式: C₄₂H₄₈O₂₃
• 分子量: 920.829
• InChiKey: RPYOYHGNOHASAT-YHOKOHBGSA-N

物化性质

• 沸点：
  1137.5±65.0 °C(Predicted)
• 密度：
  1.72±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -2.73
• 重原子数：
  65.0
• 可旋转键数：
  13.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  363.88
• 氢给体数：
  12.0
• 氢受体数：
  23.0

反应信息

• 作为反应物：
  描述：

  6'''-(4'''-O-β-D-glucopyranosyl)vanilloyl spinosin 在 盐酸 、 水 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 可得然胶
  参考文献：
  名称：

  A novel spinosin derivative from Semen Ziziphi Spinosae

  摘要：

  A novel spinosin derivative, 6'''-(4''''-O-beta-D-glucopyranosyl)-vanilloyl spinosin (1) was isolated from the methanol extract of Semen Ziziphi Spinosae, together with five known flavonoids, swertish (2), spinosin (3), 6'''-feruloylspinosin (4), isospinosin (5) and kaempferol 3-O-a-L-rhamnopyranosyl-(1 -> 2)-O-[O-alpha-L-rhamnopyranosyl-(1 -> 6)]-beta-D-glucopyranoside (6), and two alkanoids, zizyphusine (7) and 6-(2',3'-dihydroxyl-4'-hydroxymethyl-tetrahydro-furan-1'-yl)-cyclopentene[c]pyrrole-1,3-diol (8). The structure of compound 1 was elucidated by spectroscopic methods including UV, IR, ESI-TOF-MS, 1D, and 2D NMR techniques.

  DOI：

  10.1080/10286020.2011.623128

文献信息

• A novel spinosin derivative from Semen Ziziphi Spinosae
  作者：Yuan-Yuan Xie、Zhi-Lin Xu、Hui Wang、Yoshihiro Kano、Dan Yuan

  DOI：10.1080/10286020.2011.623128

  日期：2011.12

  A novel spinosin derivative, 6'''-(4''''-O-beta-D-glucopyranosyl)-vanilloyl spinosin (1) was isolated from the methanol extract of Semen Ziziphi Spinosae, together with five known flavonoids, swertish (2), spinosin (3), 6'''-feruloylspinosin (4), isospinosin (5) and kaempferol 3-O-a-L-rhamnopyranosyl-(1 -> 2)-O-[O-alpha-L-rhamnopyranosyl-(1 -> 6)]-beta-D-glucopyranoside (6), and two alkanoids, zizyphusine (7) and 6-(2',3'-dihydroxyl-4'-hydroxymethyl-tetrahydro-furan-1'-yl)-cyclopentene[c]pyrrole-1,3-diol (8). The structure of compound 1 was elucidated by spectroscopic methods including UV, IR, ESI-TOF-MS, 1D, and 2D NMR techniques.