N-[3-[4-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-ylmethyl)phenyl]propionyl]thiomorpholine | 114072-77-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: N-[3-[4-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-ylmethyl)phenyl]propionyl]thiomorpholine
• 英文别名: 2,3-dimethoxy-5-methyl-6-[[4-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]methyl]cyclohexa-2,5-diene-1,4-dione
• CAS: 114072-77-4
• 化学式: C₂₃H₂₇NO₅S
• 分子量: 429.537
• InChiKey: XXZQBAWGZBLYRJ-UHFFFAOYSA-N

物化性质

• 熔点：
  65-67 °C
• 沸点：
  672.4±55.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  98.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  硫代吗啉 、 氯甲酸乙酯 、 3-[4-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-ylmethyl)phenyl]propionic acid 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 N-[3-[4-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-ylmethyl)phenyl]propionyl]thiomorpholine
  参考文献：
  名称：

  NF-kB INHIBITORS CONTAINING BENZOQUINONE DERIVATIVES

  摘要：

  公开号：

  EP1008346B1

文献信息

• NF-kappaB inhibitor comprising phenylmethyl benzoquinone as an active ingredient
  申请人：——

  公开号：US20040030129A1

  公开（公告）日：2004-02-12

  An NF-&kgr;B inhibitor having as an active ingredient a benzoquinone derivative represented by the general formula (1) wherein R 1 , R 2 , and R 3 are each independently H, alkyl having 1 to 5 carbons, or alkoxy having 1 to 5 carbons; R 4 is H, hydroxymethyl, alkyl, or carboxyl which is optionally esterified or amidated; Z is represented by the formula (A); and, n is an integer from 0 to 6, or its hydroquinone form or a pharmaceutically acceptable salt thereof. 1

  一种NF-&kgr;B抑制剂，其活性成分为通式（1）所表示的苯醌衍生物，其中R1、R2和R3各自独立地为H、具有1至5个碳的烷基或具有1至5个碳的烷氧基；R4为H、羟甲基、烷基或羧基，可选择酯化或酰胺化；Z由公式（A）表示；n为0至6的整数，或其对应的氢醌形式或其药学上可接受的盐。
• NF-κB inhibitor comprising phenylmethyl benzoquinone as the active ingredient
  申请人：Nunokawa Yoichi

  公开号：US06943196B1

  公开（公告）日：2005-09-13

  An NF-κB inhibitor having as an active ingredient a benzoquinone derivative represented by the general formula (1) wherein R 1 , R 2 , and R 3 are each independently H, alkyl having 1 to 5 carbons, or alkoxy having 1 to 5 carbons; R 4 is H, hydroxymethyl, alkyl, or carboxyl which is optionally esterified or amidated; Z is represented by the formula (A); and, n is an integer from 0 to 6, or its hydroquinone form or a pharmaceutically acceptable salt thereof.

  一种NF-κB抑制剂，其活性成分为通式（1）所表示的苯醌衍生物，其中R1，R2和R3各自独立地为H，具有1至5个碳的烷基或具有1至5个碳的烷氧基；R4为H，羟甲基，烷基或羧基，可选择酯化或酰胺化；Z由公式（A）表示；n为0至6的整数，或其氢醌形式或其药学上可接受的盐。
• NF-$g(k)B INHIBITORS CONTAINING AS THE ACTIVE INGREDIENT PHENYLMETHYL BENZOQUINONE
  申请人：SUNTORY LIMITED

  公开号：EP1008346A1

  公开（公告）日：2000-06-14

  NF-kB inhibitors containing as the active ingredient benzoquinone derivatives represented by general formula (I), hydroquinone compounds thereof or salts of the same, wherein R1, R2 and R3 independently represent each H, C1-5 alkyl or C1-5 alkoxy; R4 represents H, hydroxy-methyl, alkyl or optionally esterified or amidated carboxy; Z is represented by formula (A); and n is from 0 to 6.

  含有通式（I）代表的苯醌衍生物、其氢醌化合物或其盐作为活性成分的 NF-kB 抑制剂，其中 R1、R2 和 R3 各自独立地代表 H、C1-5 烷基或 C1-5 烷氧基；R4 代表 H、羟甲基、烷基或任选酯化或酰胺化的羧基；Z 由式（A）代表；n 为 0 至 6。
• PREVENTIVES OR REMEDIES FOR MYOCARDITIS, DILATED CARDIOMYOPATHY AND CARDIAC INSUFFICIENCY CONTAINING NF-KAPPA B INHIBITORS AS THE ACTIVE INGREDIENT
  申请人：SUNTORY LIMITED

  公开号：EP1132093A1

  公开（公告）日：2001-09-12

  The present invention provides a preventive or therapeutic agents for myocarditis, dilated cardiomyopathy and heart failure comprising NF-κB inhibitors as active ingredients.

  本发明提供了一种预防或治疗心肌炎、扩张型心肌病和心力衰竭的制剂，其活性成分包括 NF-κB 抑制剂。
• NF-kB INHIBITORS CONTAINING BENZOQUINONE DERIVATIVES
  申请人：Daiichi Asubio Pharma Co., Ltd.

  公开号：EP1008346B1

  公开（公告）日：2006-02-15