(3'R,3'aS,4aR,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one | 1055981-05-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉类
• 英文名称: (3'R,3'aS,4aR,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
• CAS: 1055981-05-9
• 化学式: C₂₇H₄₂N₂O₂
• 分子量: 426.643
• InChiKey: FJUMPUQWEYXWGC-BHTCUIDRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  31
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  50.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  benzyl (1'R,2R,2'S,3R,3aS,6S,6'R,7aR,8'R,10'S,11'R)-3,6,6',11'-tetramethyl-14'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-4-carboxylate 在 5%-palladium/activated carbon potassium permanganate 、 sodium periodate 、 三氟化硼乙醚 、 ammonium acetate 、 氢气 、 sodium cyanoborohydride 、 sodium carbonate 作用下， 以 甲醇 、 二氯甲烷 、 水 、 乙酸乙酯 、 叔丁醇 为溶剂， -78.0~80.0 ℃ 、101.33 kPa 条件下， 反应 18.75h， 生成 (3'R,3'aS,4aR,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-azuleno[2,1-f]quinoline-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
  参考文献：
  名称：

  WO2008/109829

  摘要：

  公开号：

文献信息

• Peptide-based multimeric targeted contrast agents
  申请人：Zhang Zhaoda

  公开号：US20060039861A1

  公开（公告）日：2006-02-23

  Peptides and peptide-targeted multimeric contrast agents are described, as well as methods of making and using the contrast agents.

  本文描述了肽和肽靶向多聚对比剂，以及制备和使用对比剂的方法。
• CYCLOPAMINE LACTAM ANALOGS AND METHODS OF USE THEREOF
  申请人：Infinity Discovery, Inc.

  公开号：EP2134719B1

  公开（公告）日：2013-07-17
• TREATMENT OF FIBROTIC CONDITIONS USING HEDGEHOG INHIBITORS
  申请人：Levine Arnold J.

  公开号：US20110183948A1

  公开（公告）日：2011-07-28

  Provided is a method of treating a fibrotic condition with a hedgehog inhibitor.
• THERAPEUTIC REGIMENS FOR HEDGEHOG-ASSOCIATED CANCERS
  申请人：MacDougall John R.

  公开号：US20120010229A1

  公开（公告）日：2012-01-12

  Provided herein are methods, therapeutic regimens, and kits that optimize the benefits of hedgehog inhibition for cancer therapy.
• METHODS AND COMPOSITIONS FOR IDENTIFICATION, ASSESSMENT AND TREATMENT OF CANCERS ASSOCIATED WITH HEDGEHOG SIGNALING
  申请人：MacDougall John R.

  公开号：US20120010230A1

  公开（公告）日：2012-01-12

  Provided herein are methods, assays and kits for evaluating a sample, e.g., a sample obtained from a cancer patient, to detect one or more hedgehog biomarkers and/or one or more cilium markers. Thus, the invention can be used, inter alia, as a means to identify patients likely to benefit from administration of one or more hedgehog inhibitors, alone or in combination with therapeutic agents; to predict a time course of disease or a probability of a significant event in the disease of a cancer patient; to stratify patient populations; and/or to more effectively treat or prevent a cancer or a tumor associated with hedgehog signaling.