Catalysts Designed for Asymmetric Organic Reactions

专为不对称有机反应设计的催化剂

• 批准号: 8307995
• 负责人: Marisa C Kozlowski
• 金额: $ 30.11万
• 依托单位: UNIVERSITY OF PENNSYLVANIA
• 依托单位国家: 美国
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-30 至 2014-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8307995
• 关键词: Acceleration; Acids; Address; Area; Catalysis; Chemicals; Claisen rearrangement; DNA Sequence Rearrangement; Databases; Development; Diels Alder reaction; Felis catus; Generations; Goals; Hydrogen Bonding; Investigation; Ketones; Lead; Ligands; Maps; Methods; Modeling; Organic Synthesis; Pharmacologic Substance; Process; Property; Protocols documentation; Reaction; Research; Screening procedure; Side; Solutions; Structure; Technology; United States National Institutes of Health; Xanthones; base; catalyst; combinatorial; coping; decalin; design; innovation; programs; public health relevance; tool

DESCRIPTION (provided by applicant): The principal goals of this research program entail the discovery of new catalytic asymmetric transformations for organic synthesis. Synthetic reactions under investigation include Claisen rearrangements, Diels-Alder reactions, Friedel-Crafts reactions, and nitro-Mannich reactions. To achieve these goals, rational design and combinatorial approaches will be implemented. Design tools include QSSR modeling to accelerate chiral ligand screening and identify important ligand features. Transition structure calculations will be combined with functionality mapping and database searching to develop new hydrogen bonding catalysts. PUBLIC HEALTH RELEVANCE: New reaction methods and new asymmetric methods will be developed. The resultant technologies will be broadly useful in other contexts thereby facilitating the discovery and generation of new pharmaceutical agents.

描述（由申请人提供）：该研究计划的主要目标是发现有机合成的新催化不对称转化。正在研究的合成反应包括克莱森重排、狄尔斯-阿尔德反应、弗里德尔-克来福特反应和硝基曼尼希反应。为了实现这些目标，将实施合理的设计和组合方法。设计工具包括 QSSR 建模，可加速手性配体筛选并识别重要的配体特征。过渡结构计算将与功能图谱和数据库搜索相结合，以开发新的氢键催化剂。 公共卫生相关性：将开发新的反应方法和新的不对称方法。由此产生的技术将广泛用于其他领域，从而促进新药剂的发现和产生。