![]() ![]() The NMR Predictor is integrated into MarvinSketch (you can reach it under the Calculations > NMR menu), and contains three components to discover NMR spectra of molecules.įig. ![]() You can read more about the NMR chemical shift model here. 13C and 1H chemical shift training data were retrieved for training from the NMRShift Database. The chemical shifts are estimated by a mixed HOSE- and linear model based on a topological description scheme and are in relation to the chemical shift of tetramethylsilane ( δ (TMS)=0 ppm). The NMR Predictor application is able to predict NMR spectra for standard organic molecules containing the most frequent atoms (molecules containing H, C, N, O, F, Cl, Br, I, P, S, Si, Se, B, Sn, Ge, Te and As atoms). The picture below gives a quick overview on the capabilities of ChemAxon's NMR Predictor. The NMR Predictor is a standalone tool that can predict both 1H and 13C NMR spectra of organic compounds. Predicting the NMR spectrum for a chemical compound can play an important role in structure validation and elucidation. ![]() This manual gives a walk-through on how to use the NMR Predictor: ![]()
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December 2022
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