2,7-bis-(3,4-dimethoxy-benzylidene)-cycloheptanone | 4460-34-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,7-bis-(3,4-dimethoxy-benzylidene)-cycloheptanone
• 英文别名: 2,7-Bis[(3,4-dimethoxyphenyl)methylidene]cycloheptan-1-one
• CAS: 4460-34-8
• 化学式: C₂₅H₂₈O₅
• 分子量: 408.494
• InChiKey: OVCPLBUUFUNPLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,7-bis-(3,4-dimethoxy-benzylidene)-cycloheptanone 在 sodium acetate 、 potassium hydroxide 作用下， 以 乙醇 、 水 、 乙酸酐 、 溶剂黄146 为溶剂， 反应 10.0h， 生成 2-(4-dimethylamino-benzylidene)-10-(3,4-dimethoxybenzylidene)-5-(3,4-dimethoxy-phenyl)-5,6,7,8,9,10-hexahydrocyclohepta[d]thiazolo[3,2-a]pyrimidin-3(2H)-one
  参考文献：
  名称：

  合成具有抗炎和止痛作用的新型偶氮恶嗪

  摘要：

  从嘧啶-2-硫酮开始，获得了一组新的稠合三唑，噻唑和噻嗪。在光谱信息和元素分析的基础上，确定了所有新产品的机理和结构。预先准备了所有制备的化合物的镇痛和抗炎活性。结果表明，所有检查的样品均显示出有效的活性。此外，还研究了结构与活动之间的关系。

  DOI：

  10.1002/jhet.2746
• 作为产物：
  描述：

  3,4-二甲氧基苯甲醛 、 环庚酮 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 生成 2,7-bis-(3,4-dimethoxy-benzylidene)-cycloheptanone
  参考文献：
  名称：

  Synthesis, molecular modeling and bio-evaluation of cycloalkyl fused 2-aminopyrimidines as antitubercular and antidiabetic agents

  摘要：

  An economical and efficient one step synthesis of a series of 8-(arylidene)-4-(aryl)-5,6,7,8-tetrahydroquinazolin-2-ylamines and 9-(arylidene)-4-(aryl)-6,7,8,9-tetrahydro-5H-cycloheptapyrimidin-2-ylamines by the reaction of bis-benzylidene cycloalkanones and guanidine hydrochloride in presence of NaH has been developed. All the synthesized compounds were evaluated against Mycobacterium tuberculosis H(37)Rv strain and the a-glucosidase and glycogen phosphorylase enzymes. Few of the compounds have shown interesting in vitro activity with MIC up to 3.12 mu g/mL against M. tuberculosis and very good inhibition of a-glucosidase and glycogen phosphorylase enzymes. The most potent non toxic compound 40 exhibited about 58% ex vivo activity at MIC of 3.12 mu g/mL. The present study opens a new gate to synthesize antitubercular agents for diabetic TB patients. In silico docking studies indicate that mycobacterial dihydrofolate reductase is the possible target of these compounds. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.040

文献信息

• Synthesis of Some New Azoloazines with Potent Anti-inflammatory and Analgesic Activity
  作者：Dina H. Dawood、Rabab S. Jasass、Mohamed M. Amin、Thoraya A. Farghaly、Eman M. H. Abbas

  DOI：10.1002/jhet.2746

  日期：2017.3

  the foundation of spectral information and elemental analyses. The analgesic and anti‐inflammatory activities of all the prepared compounds were predestined. The outcomes disclosed that all of the examined samples revealed potent activity. Moreover, the relation between the structure and the activity has been researched.

  从嘧啶-2-硫酮开始，获得了一组新的稠合三唑，噻唑和噻嗪。在光谱信息和元素分析的基础上，确定了所有新产品的机理和结构。预先准备了所有制备的化合物的镇痛和抗炎活性。结果表明，所有检查的样品均显示出有效的活性。此外，还研究了结构与活动之间的关系。
• Synthesis, molecular modeling and bio-evaluation of cycloalkyl fused 2-aminopyrimidines as antitubercular and antidiabetic agents
  作者：Nimisha Singh、Sarvesh Kumar Pandey、Namrata Anand、Richa Dwivedi、Shyam Singh、Sudhir Kumar Sinha、Vinita Chaturvedi、Natasa Jaiswal、Arvind Kumar Srivastava、Priyanka Shah、M. Imran Siddiqui、Rama Pati Tripathi

  DOI：10.1016/j.bmcl.2011.06.040

  日期：2011.8

  An economical and efficient one step synthesis of a series of 8-(arylidene)-4-(aryl)-5,6,7,8-tetrahydroquinazolin-2-ylamines and 9-(arylidene)-4-(aryl)-6,7,8,9-tetrahydro-5H-cycloheptapyrimidin-2-ylamines by the reaction of bis-benzylidene cycloalkanones and guanidine hydrochloride in presence of NaH has been developed. All the synthesized compounds were evaluated against Mycobacterium tuberculosis H(37)Rv strain and the a-glucosidase and glycogen phosphorylase enzymes. Few of the compounds have shown interesting in vitro activity with MIC up to 3.12 mu g/mL against M. tuberculosis and very good inhibition of a-glucosidase and glycogen phosphorylase enzymes. The most potent non toxic compound 40 exhibited about 58% ex vivo activity at MIC of 3.12 mu g/mL. The present study opens a new gate to synthesize antitubercular agents for diabetic TB patients. In silico docking studies indicate that mycobacterial dihydrofolate reductase is the possible target of these compounds. (C) 2011 Elsevier Ltd. All rights reserved.