methanesulfonic acid 2-((4aR,4bS,5S,6aS,6bR,9aS,10aS,10bS)-8-furan-3-ylmethyl-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,8,9,9a,10,10a,10b,11,12-tetradecahydro-7-oxa-8-aza-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethyl ester | 1270040-04-4

• 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: methanesulfonic acid 2-((4aR,4bS,5S,6aS,6bR,9aS,10aS,10bS)-8-furan-3-ylmethyl-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,8,9,9a,10,10a,10b,11,12-tetradecahydro-7-oxa-8-aza-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethyl ester
• 英文别名: methanesulfonic acid 2-((4aR,4bS,5S,6aS,6bR,9aS,10aS,10bS)-8-furan-3-ylmethyl-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,8,9,9a,10,1Oa,10b,11,12-tetradecahydro-7-oxa-8-aza-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethylester；[2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] methanesulfonate
• CAS: 1270040-04-4
• 化学式: C₂₈H₃₅NO₈S
• 分子量: 545.654
• InChiKey: MIKCNAUPBKVESX-IPBGIELMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  38
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  132
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  methanesulfonic acid 2-((4aR,4bS,5S,6aS,6bR,9aS,10aS,10bS)-8-furan-3-ylmethyl-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,8,9,9a,10,10a,10b,11,12-tetradecahydro-7-oxa-8-aza-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethyl ester 、 二氢-3-疏基-2(3H)-呋喃酮 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 5.5h， 以55%的产率得到(4aR,4bS,5S,6aS,6bR,9aS,10aS,10bS)-8-furan-3-ylmethyl-5-hydroxy-4a,6a-dimethyl-6b-[2-(2-oxo-tetrahydro-furan-3-ylsulfanyl)-acetyl]4a,4b,5,6,6a,6b,8,9,9a,10,10a,10b,11,12-tetradecahydro-7-oxa-8-aza-pentaleno[2,1-a]phenanthren-2-one
  参考文献：
  名称：

  ISOXAZOLIDINE DERIVATIVES

  摘要：

  新型糖皮质类固醇衍生物异噁唑啉具有抗炎和抗过敏作用。

  公开号：

  US20110065678A1

文献信息

• GLUCOCORTICOID CONDENSED IN POSITION 16,17 WITH AN ISOXAZOLIDINE GROUP
  申请人：CHIESI FARMACEUTICI S.p.A.

  公开号：EP2993178A1

  公开（公告）日：2016-03-09

  The present invention relates to novel anti-inflammatory and antiallergic compounds of the glucocorticosteroid series of formula (I'), wherein X, Y, R1 and R2 are as defined in claim 1, methods of preparing such compounds, pharmaceutical compositions comprising them, combinations and therapeutic uses thereof. More particularly, the invention relates to glucocorticosteroids that are derivatives of isoxazo.

  本发明涉及式（I'）糖皮质激素系列的新型抗炎和抗过敏化合物（其中 X、Y、R1 和 R2 如权利要求 1 所定义）、制备此类化合物的方法、包含它们的药物组合物、其组合物和治疗用途。更具体地说，本发明涉及作为异恶唑衍生物的糖皮质类固醇。
• [EN] ISOXAZOLIDINE DERIVATIVES<br/>[FR] DÉRIVÉS D'ISOXAZOLIDINE
  申请人：CHIESI FARMA SPA

  公开号：WO2011029547A8

  公开（公告）日：2011-06-16
• Pregnane derivatives condensed in the 16,17 position with an N-substituted isoxazolidine ring as anti-inflammatory agents
  申请人：Chiesi Farmaceutici S.p.A.

  公开号：EP2475676B1

  公开（公告）日：2020-05-27
• US8637662B2
  申请人：——

  公开号：US8637662B2

  公开（公告）日：2014-01-28