2-{[(4-tert-Butylphenyl)methyl]sulfanyl}-4H-1-benzopyran-4-one | 668462-16-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2-{[(4-tert-Butylphenyl)methyl]sulfanyl}-4H-1-benzopyran-4-one
• 英文别名: 2-[(4-tert-butylphenyl)methylsulfanyl]chromen-4-one
• CAS: 668462-16-6
• 化学式: C₂₀H₂₀O₂S
• 分子量: 324.444
• InChiKey: CWYJEJLHQMNZOG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-{[(4-tert-Butylphenyl)methyl]sulfanyl}-4H-1-benzopyran-4-one 在 N-氯代丁二酰亚胺 、 偶氮二异丁腈 作用下， 以 四氯化碳 为溶剂， 反应 5.0h， 以44%的产率得到2-[(4-Tert-butylphenyl)methylsulfanyl]-3-chlorochromen-4-one
  参考文献：
  名称：

  The design and synthesis of novel inhibitors of NADH:ubiquinone oxidoreductase

  摘要：

  Potent new inhibitors of NADH:ubiquinone oxidoreductase (complex 1) have been designed, with the help of molecular modelling, by hybridisation of known complex I inhibitors with inhibitors of cytochrome c oxidoreductase. The most interesting compound was the chromone 7 which was a selective inhibitor of complex I (IC50 15 nM) and showed acaricidal activity against spider mites. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.022
• 作为产物：
  描述：

  2'-羟基苯乙酮 在 potassium tert-butylate 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 120.0h， 生成 2-{[(4-tert-Butylphenyl)methyl]sulfanyl}-4H-1-benzopyran-4-one
  参考文献：
  名称：

  The design and synthesis of novel inhibitors of NADH:ubiquinone oxidoreductase

  摘要：

  Potent new inhibitors of NADH:ubiquinone oxidoreductase (complex 1) have been designed, with the help of molecular modelling, by hybridisation of known complex I inhibitors with inhibitors of cytochrome c oxidoreductase. The most interesting compound was the chromone 7 which was a selective inhibitor of complex I (IC50 15 nM) and showed acaricidal activity against spider mites. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.022

文献信息

• CONTRAST AGENTS FOR MYOCARDIAL PERFUSION IMAGING
  申请人：Radeke Heike S.

  公开号：US20090104118A1

  公开（公告）日：2009-04-23

  The present disclosure is directed, in part, to compounds and methods for imaging myocardial perfusion, comprising administering to a patient a contrast agent which comprises a compound that binds MC-1, and an imaging moiety, and scanning the patient using diagnostic imaging.

  本公开涉及部分化合物和成像心肌灌注的方法，包括向患者注射一种对MC-1具有结合作用的化合物和成像基团构成的对比剂，并使用诊断成像对患者进行扫描。
• US7485283B2
  申请人：——

  公开号：US7485283B2

  公开（公告）日：2009-02-03
• US8263042B2
  申请人：——

  公开号：US8263042B2

  公开（公告）日：2012-09-11
• The design and synthesis of novel inhibitors of NADH:ubiquinone oxidoreductase
  作者：Stephen D. Lindell、Oswald Ort、Peter Lümmen、Robert Klein

  DOI：10.1016/j.bmcl.2003.10.022

  日期：2004.1

  Potent new inhibitors of NADH:ubiquinone oxidoreductase (complex 1) have been designed, with the help of molecular modelling, by hybridisation of known complex I inhibitors with inhibitors of cytochrome c oxidoreductase. The most interesting compound was the chromone 7 which was a selective inhibitor of complex I (IC50 15 nM) and showed acaricidal activity against spider mites. (C) 2003 Elsevier Ltd. All rights reserved.