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[Analysis Case] NMR Chemical Shift Simulation of Organic Molecules

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[Analysis Case] NMR Chemical Shift Simulation of Organic Molecules

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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.

Related Link - https://www.mst.or.jp/casestudy/tabid/1318/pdid/60…

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【Product Categories】 ■Pharmaceuticals ■Cosmetics ■Daily Necessities ■Food *For more details, please download the PDF or feel free to contact us.

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【Analysis Objectives】 ■ Evaluation of Chemical Bonding States ■ Structural Evaluation *For more details, please download the PDF or feel free to contact us.

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[Analysis Case] NMR Chemical Shift Simulation of Organic Molecules Using Quantum Chemistry Calculations_C0654

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MST is a foundation that provides contract analysis services. We possess various analytical instruments such as TEM, SIMS, and XRD to meet your analysis needs. Our knowledgeable sales representatives will propose appropriate analysis plans. We are also available for consultations at your company, of course. We have obtained ISO 9001 and ISO 27001 certifications. Please feel free to consult us for product development, identifying causes of defects, and patent investigations! MST will guide you to solutions for your "troubles"!

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