methyl (2S)-3-methyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate | 1113007-54-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: methyl (2S)-3-methyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate
• CAS: 1113007-54-7
• 化学式: C₂₈H₃₁N₃O₆S
• 分子量: 537.637
• InChiKey: JCCTXAWIUTVWBB-WDJPJFJCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  38
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  125
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  cis-1-(3,4,5-trimethoxy)phenyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid methyl ester hydrochloride 、 L-缬氨酸甲酯盐酸盐 、 1H-咪唑-1-二硫代羧酸甲酯 在 三乙胺 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以84%的产率得到methyl (2S)-3-methyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate
  参考文献：
  名称：

  Methyl 1-imidazolecarbodithioate as a thiocarbonyl transfer reagent: a facile one-pot, three-component synthesis of novel 2-substituted-5-aryl-1-oxo-3-thioxo-1,2,3,5,11,11a-hexahydro-6H-imidazo-[1,5-b]-β-carbolines

  摘要：

  An efficient one-pot, three-component synthesis of novel 2-substituted-5-aryl-1-oxo-3-thioxo-1,2,3,5,11,11a-hexahydro-6H-imidazo-[1,5-b]-beta-carbolines employing 1-aryl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylates, primary amines (or amino acid esters) and methyl 1-imidazolecarbodithioate as the thiocarbonyl transfer reagent is reported. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.11.008

文献信息

• Methyl 1-imidazolecarbodithioate as a thiocarbonyl transfer reagent: a facile one-pot, three-component synthesis of novel 2-substituted-5-aryl-1-oxo-3-thioxo-1,2,3,5,11,11a-hexahydro-6H-imidazo-[1,5-b]-β-carbolines
  作者：Balendu Singh、G.S.M. Sundaram、Nimesh C. Misra、Hiriyakkanavar Ila

  DOI：10.1016/j.tetlet.2008.11.008

  日期：2009.1

  An efficient one-pot, three-component synthesis of novel 2-substituted-5-aryl-1-oxo-3-thioxo-1,2,3,5,11,11a-hexahydro-6H-imidazo-[1,5-b]-beta-carbolines employing 1-aryl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylates, primary amines (or amino acid esters) and methyl 1-imidazolecarbodithioate as the thiocarbonyl transfer reagent is reported. (C) 2008 Elsevier Ltd. All rights reserved.