Isopseudohypericin

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: Isopseudohypericin
• 英文别名: 7,9,13,20,24,26-hexahydroxy-15-methyl-16-oxanonacyclo[16.12.0.0²,¹⁵.0³,¹².0⁴,²⁹.0⁵,¹⁰.0⁶,²⁷.0²¹,³⁰.0²³,²⁸]triaconta-1(18),2,4(29),5(10),6,8,12,19,21(30),23(28),24,26-dodecaene-11,22-dione
• 化学式: C30H16O9
• InChiKey: JKWYQKASNFHJQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  39.0
• 可旋转键数：
  0.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  164.75
• 氢给体数：
  6.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  伪金丝桃素 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 以35 mg的产率得到Isopseudohypericin
  参考文献：
  名称：

  Identification of isopseudohypericin, a new phenanthroperylene quinone obtained by the alkaline treatment of pseudohypericin

  摘要：

  At high pH, pseudohypericin from St. John's Wort (Hypericum perforatum) is converted into a single product which has been isolated. LC-MS analysis indicated that the molar mass of this product is identical to that of pseudohypericin. H-1 and C-13 NMR analysis indicated that the compound is a novel phenanthroperylene quinone which we have named isopseudohypericin; it is a cyclic ether which is an isomer of pseudohypericin. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01527-2