pelletierine hydrochloride | 5984-61-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: pelletierine hydrochloride
• 英文别名: (+/-)-[2]piperidyl-acetone; hydrochloride；(+/-)-[2]Piperidyl-aceton; Hydrochlorid；(R)-1-(2-piperidyl)acetone hydrochloride；(+/-)-Pelletierine hydrochloride；1-piperidin-2-ylpropan-2-one;hydrochloride
• CAS: 5984-61-2
• 化学式: C₈H₁₅NO*ClH
• 分子量: 177.674
• InChiKey: FMOKUKPRJSMPOI-UHFFFAOYSA-N

物化性质

• 熔点：
  145°
• 溶解度：
  可溶于氯仿（少量）、DMSO（少量）、乙醇（少量）

计算性质

• 辛醇/水分配系数(LogP)：
  1.53
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  29.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  pelletierine hydrochloride 在 aluminum tri-tert-butoxide 作用下， 以 吡啶 、 xylene 为溶剂， 反应 18.0h， 生成 (+/-)-1,6,7,8,9,9a-hexahydroquinolizin-2-one
  参考文献：
  名称：

  Myrtine和epimyrtine，从叶甲生物碱果越桔

  摘要：

  报道了来自牛痘越桔的桃金娘碱和表myrine，奎尼嗪核碱生物碱的结构（包括构象和绝对构型）。这两个碱可通过曼尼希与乙醛的曼尼希缩合而从小丸碱中获得，或可通过与烯胺酮的1,4-亲核加成反应立体定向获得。他们已经用酒石酸解决了。讨论了桃金娘碱的异构化。

  DOI：

  10.1016/0040-4020(81)85024-7

文献信息

• SYSTEMS AND METHODS FOR IDENTIFYING COMBINATIONS OF COMPOUNDS OF THERAPEUTIC INTEREST
  申请人：Califano Andrea

  公开号：US20090269772A1

  公开（公告）日：2009-10-29

  Systems, methods, and apparatus for searching for a combination of compounds of therapeutic interest are provided. Cell-based assays are performed, each cell-based assay exposing a different sample of cells to a different compound in a plurality of compounds. From the cell-based assays, a subset of the tested compounds is selected. For each respective compound in the subset, a molecular abundance profile from cells exposed to the respective compound is measured. Targets of transcription factors and post-translational modulators of transcription factor activity are inferred from the molecular abundance profile data using information theoretic measures. This data is used to construct an interaction network. Variances in edges in the interaction network are used to determine the drug activity profile of compounds in the subset of compounds. The drug activity profiles are used to form a filter set of compound combinations from the subset of compounds.
• Method of Treating Transplant Rejection and Autoimmune Diseases
  申请人：Wisconsin Alumni Research Foundation

  公开号：US20140050694A1

  公开（公告）日：2014-02-20

  A method of treating autoimmune diseases and transplant rejection, comprising the step of treating the autoimmune or transplant patient with an effective amount of SU-5416 is disclosed.