herqueinone | 26871-30-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 萘并呋喃类
• 英文名称: herqueinone
• 英文别名: (7aS,9R)-4,6,7a-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3,7-dione
• CAS: 26871-30-7
• 化学式: C₂₀H₂₀O₇
• 分子量: 372.375
• InChiKey: PKJJEYCUTMFGJW-ZPWHCFADSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  27
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  113
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  herqueinone 在 palladium on activated charcoal 氢气 作用下， 以 乙醚 、 乙酸乙酯 为溶剂， 反应 0.5h， 生成 dihydroherqueinone monomethyl ether
  参考文献：
  名称：

  Structural Studies on Herqueinone. The Configurations at C-4 of Herqueinone and at C-3 and C-4 of Dihydroherqueinone Monomethyl Ether

  摘要：

  基于1H核磁共振光谱和X射线晶体学分析，确定了herqueinone在C-4位的构型为S，同时阐明了二氢herqueinone单甲醚在C-3和C-4位分别为R和S构型，这与之前确立的herqueinone在2′-位置的R构型有关。

  DOI：

  10.1246/bcsj.55.3847

文献信息

• THE STRUCTURAL STUDIES OF HERQUEINONE AND ITS DERIVATIVES.THE ABSOLUTE CONFIGURATION OF DIHYDROHERQUEINONE MONOMETHYL ETHER
  作者：Takamitsu Yoshioka、Toshifumi Hirata、Tadashi Aoki、Takayuki Suga

  DOI：10.1246/cl.1981.1729

  日期：1981.12.5

  The absolute configurations at C-3 and C-4 of dihydroherqueinone monomethyl ether were determined to be R and S, respectively, by the X-ray crystallography, with relation to the previously established 2′R-configuration of herqueinone. Also, the recently proposed configuration at C-4 of herqueinone was confirmed by relating it to dihydroherqueinone monomethyl ether.

  通过 X 射线晶体学，确定二氢赫奎因酮单甲醚的 C-3 和 C-4 处的绝对构型分别为 R 和 S，与先前建立的赫奎因酮的 2'R-构型有关。此外，最近提出的 Herqueinone C-4 构型通过将其与二氢 Herqueinone 单甲醚相关联而得到证实。
• [EN] COMPOSITIONS AND METHODS RELATED TO DISSOLVED OXIDES<br/>[FR] COMPOSITIONS ET PROCÉDÉS ASSOCIÉS À DES OXYDES DISSOUS
  申请人：NATURAL EXTRACTION SYS LLC

  公开号：WO2021042001A1

  公开（公告）日：2021-03-04

  Various aspects of this patent document relate to compositions that comprise an anion that is the conjugate base of a hydrophobic molecule that has a pKa, for example, of at least 7 and no greater than 12. These compositions display improved properties when formulated to interact with an organism because the anions carry negative charges that allows them to both dissolve in water-miscible liquids and maximize their surface area. Interaction with an organism results in at least partial conversion of the anion into the hydrophobic molecule after which the hydrophobic molecule partitions out of a water-miscible liquid and into the organism.