(4aR,8aS)-2-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione | 6630-44-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (4aR,8aS)-2-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
• CAS: 6630-44-0
• 化学式: C₁₃H₁₆O₃
• 分子量: 220.268
• InChiKey: WPVWCISWXIIUIV-ZANVPECISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  天然橡胶 、 2-甲氧基-6-甲基对苯醌 在 titanium(IV) isopropylate 、 (+)-4,5-双[羟基(二苯基)甲基]-2-甲基-2-苯基-1,3-二氧戊环 、 四氯化钛 作用下， 生成 (4aS,8aR)-2-methoxy-7,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione 、 (4aR,8aS)-2-Methoxy-7,8a-dimethyl-4a,5,8,8a-tetrahydro-[1,4]naphthoquinone 、 (4aR,8aS)-2-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
  参考文献：
  名称：

  Formation and Isolation of Enantiomerically Pure Products in Quantity from Diels-Alder Reactions of 1,4-Benzoquinones

  摘要：

  Diels-Alder reactions of 2-methoxy-6-methyl- and 2-methoxy-5-methyl-1,4-benzoquinones with various substituted dienes are promoted by a chiral complex prepared from TiCl4, Ti((OPr)-Pr-i)(4), and (2R,3R)-2,3-O-(1- phenylethylidene)-1,1,4,4-tetraphenyl-1,2,3,4-butanetetrol. The products from several dienes are formed in moderate to good ee and are obtained enantiomerically pure after simple recrystallization steps.

  DOI：

  10.1021/jo00084a041

文献信息

• Method for predicting G-protein coupled receptor-ligand interactions
  申请人：Gough A. David

  公开号：US20050053999A1

  公开（公告）日：2005-03-10

  The invention is a teachable system and method for predicting the interactions of proteins with other proteins, nucleic acids and small molecules. A database containing protein sequences and information regarding protein interactions is used to “teach” the machine. Proteins with unknown interactions are compared by the machine to proteins in the database. Homologs of proteins known to interact in the database are predicted to interact.

  本发明是一种可教的系统和方法，用于预测蛋白质与其他蛋白质、核酸和小分子的相互作用。一个包含蛋白质序列和蛋白质相互作用信息的数据库被用来 "教授 "机器。机器将具有未知相互作用的蛋白质与数据库中的蛋白质进行比较。预测数据库中已知有相互作用的蛋白质的同源物会发生相互作用。
• Formation and Isolation of Enantiomerically Pure Products in Quantity from Diels-Alder Reactions of 1,4-Benzoquinones
  作者：Thomas A. Engler、Michael A. Letavic、Kenneth O. Lynch、Fusao Takusagawa

  DOI：10.1021/jo00084a041

  日期：1994.3

  Diels-Alder reactions of 2-methoxy-6-methyl- and 2-methoxy-5-methyl-1,4-benzoquinones with various substituted dienes are promoted by a chiral complex prepared from TiCl4, Ti((OPr)-Pr-i)(4), and (2R,3R)-2,3-O-(1- phenylethylidene)-1,1,4,4-tetraphenyl-1,2,3,4-butanetetrol. The products from several dienes are formed in moderate to good ee and are obtained enantiomerically pure after simple recrystallization steps.