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When examining NMR data, it is important to understand that coupling constants and patterns can be misinterpreted. The following example is one that can be avoided. For an unknown compound, the 1H NMR spectra below shows the same coupling pattern with different interpretations for the coupling constants. Spectra A relies on chemical shifts listed at...

Given any experimental data, producing a list of scenarios that are consistent with the data can help guide an elucidator through the problem while ensuring nothing gets overlooked. For an unknown compound, the carbon count is identified at 18 in total. The 13C NMR spectrum below indicates 19 carbon atoms. There are two 13C signals,...

With any experimental data, producing a list of scenarios that are consistent with the data can help guide an elucidator through the problem while ensuring nothing gets overlooked. For an unknown compound, the 1H -13C HMQC spectrum shows a CH group with a correlation at 7.0 and 113.0 ppm. Is the carbon hybridization an sp2 or...

A New Resource for Structure Elucidation Education Toronto, Canada (June 3, 2015)—In conjunction with the publication of “Computer-Based Structure Elucidation from Spectral Data”, a new book written by Mikhail Elyashberg and Antony Williams and published by Springer, ACD/Labs has released a new Structure Elucidation Tutorial software package, free for educational use. Intended as a companion...

The European Bioinformatics Institute (EMBL-EBI) has released version 20 of ChEMBL, the database of compound bioactivity data and drug targets. ChEMBL now incorporates the Hierarchical Editing Language for Macromolecules (HELM), the macromolecular representation standard recently released by the Pistoia Alliance.   Wilmington, DE, USA (February 3, 2015)—The European Bioinformatics Institute (EMBL-EBI) has released version 20...

Faster, simplified processing of NMR data at every chemists’ desktop, with clear and easy reporting Toronto, ON, Canada (August 23, 2012)—One of China’s leading pharmaceutical contract research organizations (CROs) is providing each of their thousands of chemists in China with ACD/NMR Processor software. The CRO services a huge number of drug discovery and development projects...

Toronto, Canada (May 17, 2011)—Advanced Chemistry Development, Inc., (ACD/Labs) announced today that the Laboratoire d’Etude des Résidus et Contaminants dans les Aliments (LABERCA)—the National Reference Laboratory of France’s General Directorate for Food (DGAL)—for the control of banned growth promoters in cattle (including anabolic steroids) and some environmental chemical contaminants in foodstuffs of animal origin (including...

New LC/MS and GC/MS deconvolution software makes confirming the presence of known compounds in messy samples faster and easier. Toronto, Canada (June 1, 2009)—ACD/Labs announces the release of new software for target analysis of complicated LC/MS and GC/MS datasets, without the tedious and difficult manual interpretation. ACD/IntelliTarget quickly confirms the presence or absence of known...