[Analysis Case] C0677

Detailed analysis of molecular structures is possible through the combination of NMR measurements and calculations.

Nuclear Magnetic Resonance (NMR) analysis is a method used for structural analysis of organic compounds. NMR spectra are influenced by the spins of the atomic nuclei that make up the compound, and this influence is represented by the spin coupling constant. By evaluating this spin coupling constant, it becomes possible to identify compounds with complex structures or novel compounds. This document presents a case study analyzing the stereoconformation of fluorinated compounds based on a comparison between measured values of spin coupling constants and calculated values from quantum chemical calculations. Energy calculations of the conformations also allow for a comparison of stability. Measurement methods: Computational science, AI, data analysis, NMR Product field: Pharmaceuticals Analysis purpose: Evaluation of chemical bonding states, structural evaluation For more details, please download the document or contact us.

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