NMR Spectrum Viewer is able to display NMR spectra in JCAMP-DX format. H-H, H-F and C-F couplings are considered during NMR spectrum calculationĭiastereotopic protons are differentiated Spin-spin couplings are taken into account according to the first order approximation Prediction of 13C and 1H NMR chemical shifts The NMR Predictor has the following basic features: To get started with the NMR Predictor via cxcalc, use the cxcalc nmr -h NMR prediction is also accessible via cxcalc. 2 The Calculations > NMR menu in MarvinSketch and its three components 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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