3β-mercapto-5β,14α-card-20(22)-enolide | 155872-72-3

• 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: 3β-mercapto-5β,14α-card-20(22)-enolide
• 英文别名: 3-[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• CAS: 155872-72-3
• 化学式: C₂₃H₃₄O₂S
• 分子量: 374.588
• InChiKey: JCUGXLDGPDHWSR-RDIILWCNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  26
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  27.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-氯丙胺 、 3β-mercapto-5β,14α-card-20(22)-enolide 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以60%的产率得到3β-(3-Aminopropylthio)-5β,14α-card-20(22)-enolide
  参考文献：
  名称：

  Digitalis-like compounds: Synthesis and biological evaluation of 3β-(aminoalkylthio) derivatives

  摘要：

  The synthesis and the binding affinities to the digitalis receptor on the Na+,K+-ATPase of a series of 3 beta-(aminoalkylthio) digitalis derivatives are described. In most cases these derivatives showed a higher binding affinity than that of the corresponding 3 beta-hydroxy and 3 beta-mercapto parent compounds. (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00039-5
• 作为产物：
  描述：

  Methanesulfonic acid (3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester 在 氨 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 3β-mercapto-5β,14α-card-20(22)-enolide
  参考文献：
  名称：

  Digitalis-like compounds: Synthesis and biological evaluation of 3β-(aminoalkylthio) derivatives

  摘要：

  The synthesis and the binding affinities to the digitalis receptor on the Na+,K+-ATPase of a series of 3 beta-(aminoalkylthio) digitalis derivatives are described. In most cases these derivatives showed a higher binding affinity than that of the corresponding 3 beta-hydroxy and 3 beta-mercapto parent compounds. (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00039-5

文献信息

• 14-deoxy-14.alpha.-cardenolides 3.beta.-thioderivatives and
  申请人：Sigma-Tau Industrie Farmaceutiche Riuntie S.p.A

  公开号：US05489582A1

  公开（公告）日：1996-02-06

  14-Deoxy-14.alpha.-cardenolides 3.beta.-thioderivatives and pharmaceutical compositions comprising same for treating cardiovascular disorders, such as heart failure and hypertension, are disclosed.

  本发明公开了14-去氧14.alpha.心苷内酯3.beta.硫代衍生物及其制备的药物组合物，用于治疗心血管疾病，如心力衰竭和高血压。
• 14-Deoxy-14-alpha-cardenolides 3-beta-thioderivatives and pharmaceutical composition comprising same for treating cardiovascular disorders
  申请人：Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

  公开号：EP0576914A2

  公开（公告）日：1994-01-05

  14-Deoxy-14a -cardenolides 3β-thioderivatives and pharmaceutical compositions comprising same for treating cardiovascular disorders, such as heart failure and hypertension are disclosed.

  本研究公开了 14-Deoxy-14a -cardenolides 3β-thioderivatives 及其药物组合物，用于治疗心血管疾病，如心力衰竭和高血压。
• US5489582A
  申请人：——

  公开号：US5489582A

  公开（公告）日：1996-02-06