allonorcholic acid | 61844-74-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: allonorcholic acid
• 英文别名: 3α,7α,12α-trihydroxy-24-nor-5β-cholan-23-oic acid；3α,7α,12α-Trihydroxy-24-nor-5β-cholan-23-saeure；(3R)-3-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
• CAS: 61844-74-4
• 化学式: C₂₃H₃₈O₅
• 分子量: 394.552
• InChiKey: SHUYNJFEXPRUGR-PDFKUBEASA-N

物化性质

• 沸点：
  574.5±50.0 °C(Predicted)
• 密度：
  1.201±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  98
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  allonorcholic acid 生成 3α,7α,12α-trihydroxy-5β-cholan-23-one
  参考文献：
  名称：

  Komatsubara, Proceedings of the Japan Academy, 1954, vol. 30, p. 488,490

  摘要：

  DOI：
• 作为产物：
  描述：

  胆酸甲酯 在 platinum(IV) oxide 、 镍 盐酸 、 4-异丙基甲苯 、 氢气 、 碳酸氢钠 作用下， 以 N,N-二甲基乙酰胺 、 溶剂黄146 为溶剂， 生成 allonorcholic acid
  参考文献：
  名称：

  Bile acids. LII. The synthesis of 24-nor-5α-cholic acid and its 3β-isomer

  摘要：

  To aid in the identification of trihydroxy acidic metabolite(s) derived from beta-sitosterol, 3alpha,7alpha,12alpha-trihydroxy-24-nor-5beta-cholan-23-oic acid was prepared and its methyl ester was treated with Raney nickel in boiling p-cymene to provide methyl 3-oxo-7alpha,12alpha-dihydroxy-24-nor-5alpha-cholanate, 3-oxo-7alpha,12alpha-dihydroxy-24-nor-5beta-cholante and 3-oxo-7alpha,12alpha-dihydroxy-24-norchol-4-enoate. The latter compound was synthesized from the 3-oxo-5beta-derivative with SeO2 to provide a product with identical properties. Catalytic reduction of either saturated 3-oxo-derivative provided the appropriate 3,7,12-triols isomeric at C-3. Results from gas liquid and partition chromatography, mass spectrometry, and otherr physical properties of the acids, their methyl esters and other derivatives are compatible with the assigned structures.

  DOI：

  10.1016/0039-128x(76)90007-6

文献信息

• RADIOLABELED BILE ACIDS AND BILE ACID DERIVATIVES
  申请人：Aarhus Universitet

  公开号：EP2809356A1

  公开（公告）日：2014-12-10
• [EN] RADIOLABELED BILE ACIDS AND BILE ACID DERIVATIVES<br/>[FR] ACIDES BILIAIRES ET DÉRIVÉS D'ACIDES BILIAIRES RADIOMARQUÉS
  申请人：UNIV AARHUS

  公开号：WO2013113680A1

  公开（公告）日：2013-08-08

  The present invention relates in one aspect to radiolabeled compounds comprising the structure of Formula 1. The radiolabeled compounds are preferably bile acids or bile acid derivatives. Further aspects of the invention relates to use of the compounds comprising the structure of Formula 1 in imaging methods such as for example PET, imaging method using a compound comprising the structure of Formula 1, administering said compound to an individual and making a radiographic image of a region of interest from said individual.