4t-[p-(N,N-dimethylamino)phenyl]-3,6c-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5r-carboxylic acid isopropyl ester

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4t-[p-(N,N-dimethylamino)phenyl]-3,6c-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5r-carboxylic acid isopropyl ester
• 英文别名: propan-2-yl (4R,5S,6R)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
• 化学式: C₂₀H₂₇N₃O₄
• 分子量: 373.452
• InChiKey: XUDVSBBARMDEJE-WRWLIDTKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  90.9
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  dipropan-2-yl (1R,2S,3S,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以70%的产率得到4t-[p-(N,N-dimethylamino)phenyl]-3,6c-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5r-carboxylic acid isopropyl ester
  参考文献：
  名称：

  A convenient synthesis and structural analysis of novel 4,5,6,7-tetrahydro-1H-indazoles

  摘要：

  A new series of t-4-aryl-3,c-6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-r-5-carboxylic acid isopropyl esters has been synthesized by adopting a conventional method from cyclic beta-keto esters. H-1, C-13 NMR, and IR spectra for all the compounds were investigated. HMBC, HSQC, COSY, and NOESY spectra of the representative compounds were studied. The stereochemistry of a six-membered ring of the fused indazoles resembled that of keto esters. From the HMBC correlations the indazole structure was confirmed as 1H-indazole.

  DOI：

  10.1007/s10593-010-0505-2