U.S.-Argentina Cooperative Research: 170 NMR and TheoreticalStudies of Flavonoids and Related Compounds

该奖项将支持犹他大学化学系（David Grant和Anita Orendt）和犹他超级计算研究所（Julio Facelli）以及布宜诺斯艾利斯大学有机化学系（Alicia Pomilio）和物理系（Ruben Contreras）之间的合作。该项目的目的是更好地了解黄酮类化合物和相关化合物的电子结构，使用17O NMR和量子力学方法。黄酮类化合物是阿根廷原生植物的天然产物，以其治疗效果而闻名。本课题的研究成果将有助于对黄酮类化合物相关构效关系的合理认识，并有可能为新药物的开发提供依据。黄酮类化合物的分离和合成以及这些化合物的构象分析和核磁共振参数将在布宜诺斯艾利斯进行。0-17核磁共振化学屏蔽测量和化学屏蔽作为构象函数的从头计算将在犹他州完成。在布宜诺斯艾利斯合成0-17标记类黄酮将使固态0-17核磁共振研究成为可能。

This award will support collaboration between the University of Utah Department of Chemistry (David Grant and Anita Orendt) and the Utah Supercomputing Institute (Julio Facelli), and the University of Buenos Aires Department of Organic Chemistry (Alicia Pomilio) and Department of Physics (Ruben Contreras). The aim of the project is to better understand the electronic structure of flavonoids and related compounds, using 17O NMR and quantum mechanical methods. Flavonoids are natural products of plants native to Argentina, known for their therapeutic effects. It is expected that research results from this project will lead to a rational understanding of the relevant structure-activity relationships of flavonoids and potentially to the discovery of new drugs. The isolation and synthesis of flavonoids and the confor- mational analysis and NMR parameters of these compounds will be done in Buenos Aires. The 0-17 NMR chemical shielding measurements and ab initio calculations of chemical shielding as a function of conformation will be done in Utah. The synthesis of 0-17 labeled flavonoids in Buenos Aires will make the solid state 0-17 NMR studies feasible.