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CNMR Prediction

StreamableChemAxon/Infocom JChem Extensions version 4.4.0.v211100 by Infocom Corporation

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 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). 13C and 1H chemical shift training data were retrieved for training from the NMRShift Database. CNMR Prediction to discover the predicted 13C NMR spectrum of the molecule.

Options

NMR Prediction Frequency
Sets the frequency of the NMR prediction. Select prediction frequency from the predetermined list. Prediction frequency influences the fine structure of the spectrum.
Measurement Unit
The chemical shift of tetramethylsilane (TMS) is set to zero, and all other chemical shifts are predicted relative to it.
Output format
  • JCAMP-DX: exports predicted spectrum to JCAMP-DX (jdx) file format.
  • NMR Spectrum fields: The NMR Spectrum field contains the relevant atom number (AN), value of chemical shift (vδ), unit of chemical shift (uδ), and multiplicity of the signal (M) in the following format:vδ1;uδ1,M1;AN1|vδ2;uδ2,M2;AN2|...|vδi;uδi,Mi;ANi.
Structure column
The structure column.

Input Ports

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Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

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Output table that contains predicted spectrum.

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Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.4

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