methyl ursolate | 94482-47-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: methyl ursolate
• 英文别名: (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-methyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate；methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• CAS: 94482-47-0
• 化学式: C₃₁H₅₀O₃
• 分子量: 470.736
• InChiKey: YCBSMEKEDOHEQI-OPMMUUJYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  34
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  methyl ursolate 在 Johnson's reagent 、 potassium tert-butylate 、 氧气 、 溶剂黄146 作用下， 以 乙醇 、 水 、 溶剂黄146 、 叔丁醇 、 苯 为溶剂， 反应 10.0h， 生成 methyl quinoxalino[2,3-b]urs-12-en-28-oate
  参考文献：
  名称：

  摘要：

  Oxidation of triterpenoids methyl ursonate, acetylbetulone, and allobetulone with atmospheric oxygen in the presence of (BuOK)-O-t in (BuOH)-O-t afforded the corresponding 2,3-diketo derivatives in 90-97% yields. These derivatives exist predominantly as tautomers containing the enolized keto group at the C(2) atom. Their reactions with o-phenylenediamine gave rise to the corresponding quinoxalines in 85-95% yields.

  DOI：

  10.1023/a:1009598805986
• 作为产物：
  描述：

  重氮甲烷 、 ursolic acid 生成 methyl ursolate
  参考文献：
  名称：

  Majumder; Bagchi, Journal of the Indian Chemical Society, 1981, vol. 58, # 11, p. 1121 - 1122

  摘要：

  DOI：

文献信息

• COMPOUNDS AS RORyT MODULATORS AND USES THEREOF
  申请人：Littman Dan

  公开号：US20130065842A1

  公开（公告）日：2013-03-14

  Heterocyclic compounds, and pharmaceutical compositions thereof, are disclosed as RORγt modulators that have a formula represented by the following: and wherein n1, n2, R 1 , R 2 , R 3 , and R 4 are as described herein. These compounds may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, inflammatory conditions, autoimmune disorders, cancer, and graft-versus-host disease.
• ——
  作者：A. V. Korovin、A. V. Tkachev

  DOI：10.1023/a:1009598805986

  日期：——

  Oxidation of triterpenoids methyl ursonate, acetylbetulone, and allobetulone with atmospheric oxygen in the presence of (BuOK)-O-t in (BuOH)-O-t afforded the corresponding 2,3-diketo derivatives in 90-97% yields. These derivatives exist predominantly as tautomers containing the enolized keto group at the C(2) atom. Their reactions with o-phenylenediamine gave rise to the corresponding quinoxalines in 85-95% yields.
• Majumder; Bagchi, Journal of the Indian Chemical Society, 1981, vol. 58, # 11, p. 1121 - 1122
  作者：Majumder、Bagchi

  DOI：——

  日期：——