5,7-Dihydroxy-4-methyl-3-(4-nitrobenzyl)-2H-1-benzopyran-2-one | 219552-31-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 5,7-Dihydroxy-4-methyl-3-(4-nitrobenzyl)-2H-1-benzopyran-2-one
• 英文别名: 5,7-dihydroxy-4-methyl-3-[(4-nitrophenyl)methyl]chromen-2-one
• CAS: 219552-31-5
• 化学式: C₁₇H₁₃NO₆
• 分子量: 327.293
• InChiKey: SPTDVUOSLVNWDP-UHFFFAOYSA-N

物化性质

• 沸点：
  634.2±43.0 °C(predicted)
• 密度：
  1.487±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  113
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  间苯三酚 、 ethyl 2-(4-nitrobenzyl)-3-oxobutanoate 在 盐酸 作用下， 以 乙醇 为溶剂， 以0.63 g (51%)的产率得到5,7-Dihydroxy-4-methyl-3-(4-nitrobenzyl)-2H-1-benzopyran-2-one
  参考文献：
  名称：

  Method for the prevention and treatment of stunned myocardium

  摘要：

  描述了一种用于预防和治疗缺血再灌注后心脏惊厥的方法。该方法包括向患者施用治疗有效量的磷蛋白酶抑制剂。磷蛋白酶抑制剂能够减轻磷蛋白酶对心脏肌浆网Ca.sup.2+ -ATP酶的抑制作用。

  公开号：

  US05968959A1

文献信息

• Phospholamban inhibitors and a method for increasing coronary flow
  申请人：Orion Corporation

  公开号：US06265421B1

  公开（公告）日：2001-07-24

  A method for obtaining direct dilatation of the coronary arteries by administering a therapeutically effective amount of a phospholamban inhibitor is described. Compounds which are effective in relieving the inhibitory effects of phospholamban on cardiac sarcoplasmic reticulum Ca2+-ATPase are also described.

  描述了一种通过给予治疗有效量的磷蛋白酶抑制剂来直接扩张冠状动脉的方法。还描述了一些有效缓解磷蛋白酶对心脏肌质网Ca2+-ATP酶抑制作用的化合物。
• Compounds for deactivating phospholamban function on Ca-ATPase (phospholamban inhibitors)
  申请人：Orion Corporation

  公开号：US06774103B1

  公开（公告）日：2004-08-10

  This invention relates to determining the three-dimensional structure of the cytosolic domain of phospholamban (PLB) and its active site from NMR data of sufficiently high resolution for the three-dimensional structure determination. The invention also relates to methods for rational drug design enabling the design of phospholamban inhibitors based on using the three-dimensional structure data provided on computer readable media, as analyzed on a computer system having suitable computer algorithms. The invention also relates to phospholamban inhibiting compounds with certain structural, physicochemical and spatial characteristics that allow for the interaction of said compounds with specific residues of the active site of phospholamban.

  本发明涉及通过高分辨率的NMR数据确定磷脂肌醇膜磷酸酰胺（PLB）细胞质域的三维结构和其活性位点的方法。本发明还涉及理性药物设计的方法，使得基于计算机可读介质上提供的三维结构数据，在具有适当计算机算法的计算机系统上分析，从而设计出磷脂肌醇膜磷酸酰胺抑制剂。本发明还涉及具有特定结构、物理化学和空间特征的磷脂肌醇膜磷酸酰胺抑制化合物，这些特征允许该化合物与磷脂肌醇膜磷酸酰胺活性位点的特定残基相互作用。
• Compounds for deactivating phospholamban function on Ca-ATPase (phopholamban inhibitors)
  申请人：Orion Corporation

  公开号：US06538022B1

  公开（公告）日：2003-03-25

  This invention relates to determining the three-dimensional structure of the cytosolic domain of phospholamban (PLB) and its active site from NMR data of sufficiently high resolution for the three-dimensional structure determination. The invention also relates to methods for rational drug design enabling the design of phospholamban inhibitors based on using the three-dimensional structure data provided on computer readable media, as analyzed on a computer system having suitable computer algorithms. The invention also relates to phospholamban inhibiting compounds with certain structural, phsicochemical and spatial characteristics that allow for the interaction of said compounds with specific residues of phospholamban.

  本发明涉及通过高分辨率的NMR数据确定磷酸肌醇膜磷蛋白（PLB）细胞质域的三维结构和其活性位点。该发明还涉及基于使用计算机可读媒介上提供的三维结构数据，在具有合适计算机算法的计算机系统上分析，从而实现合理药物设计的方法，使得可以设计出基于磷酸肌醇膜磷蛋白抑制剂的药物。该发明还涉及具有特定结构、物理化学和空间特性的磷酸肌醇膜磷蛋白抑制化合物，其允许与磷酸肌醇膜磷蛋白的特定残基相互作用。
• USE OF PHOSPHOLAMBAN INHIBITORS FOR INCREASING CORONARY FLOW
  申请人：ORION CORPORATION

  公开号：EP1001774B1

  公开（公告）日：2004-09-15
• A METHOD FOR THE PREVENTION AND TREATMENT OF STUNNED MYOCARDIUM
  申请人：ORION CORPORATION

  公开号：EP1039884A1

  公开（公告）日：2000-10-04