INFERCNMR: A 13C NMR Interpretive Library Search System

INFERCNMR: A 13C NMR Interpretive Library Search System

INFERCNMR is an automated (13)C NMR spectrum interpretation aid for use either as a stand-alone program or as a component of a comprehensive, computer-based system for the characterization of chemical structure. The program is an interpretive library search which requires a database of assigned (13)C NMR spectra. An interpretive library search does not require overall structural similarity betw...

Evaluation of a 1H-13C NMR Spectral Library

A simple database of (13)C/(1)H-(13)C spectral lists for 11 673 natural products was created in standard commercial database format. Over 50% of the spectra were predicted using HOSE code descriptors derived from the 50% of spectra having experimental values. Prediction errors obtained by prediction of and comparison to the experimental spectra revealed an exponentially decaying dependence betw...

SYNTHESIS OF SOME SUBSTITUTED NAPHTHALENES VIA BENZYNE AND THEIR 13C-NMR AND 'H-NMR STUDIES

Aprotic diazotization of anthranilic acid with isoamylnitrite or amylnitrite gave benzenediazonium-2- carboxylate. Subsequent thermal decomposition of this diazonium salt (in situ) in 1,2-dichloroethane as a solvent at 85OC and in the presence of 2,5-diethyl-3,4-diphenylcyclopentadienonaes a trapping agent gave 1,4-diethyl-2, 3-diphenylnaphthalene in high yield, after loss of carbon monoxid...

A 13C-NMR study of azacryptand complexes.

An azacryptand has been solubilised in aqueous media containing 50% (v/v) dimethyl sulphoxide. (13)C-NMR has been used to determine how the azacryptand is affected by zinc binding at pH 10. Using (13)C-NMR and (13)C-enriched bicarbonate we have been able to observe the formation of 4 different carbamate derivatives of the azacryptand at pH 10. The azacryptand was shown to solubilise zinc or cad...

13C NMR and cerebral biochemistry.