[Analysis Case] NMR Chemical Shift Simulation of Organic Molecules

It is possible to identify structural isomers through analysis that combines measurement and calculation!

Our organization conducts NMR chemical shift simulations of organic molecules using quantum chemical calculations. Determining the isomeric structures of organic molecules is a very important issue in fields such as natural product chemistry and drug discovery. Combining the results of nuclear magnetic resonance (NMR) measurements with NMR chemical shift simulation results from quantum chemical calculations is believed to be useful for elucidating the structures and evaluating the properties of novel compounds that lack model compounds for structure-chemical shift correlation. This document presents a case study on the identification of structural isomers of biologically active quinoxaline derivatives. [Measurement Methods and Processing Methods] ■ [NMR] Nuclear Magnetic Resonance Analysis ■ Computational Science, AI, Data Analysis ■ Others *For more details, please download the PDF or feel free to contact us.

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