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Predict chemical shifts, coupling constants, and NMR spectra quickly and effortlessly. Directly compare predictions to experimental spectra for more efficient structure verification, and train the database to personalize the chemical space used for predictions.

In collaboration with Sequoia Sciences Inc., we developed a strategy for the dereplication of a complete or a partial structure using 1H NMR, 1H–13C HSQC and 1H–1H COSY spectral data, a molecular formula composition range and structural fragments against a massive database of about 22 million compounds is considered. The work was based on 18...

Most existing antibiotics were discovered through screens of environmental microbes, particularly the streptomycetes, for the capacity to prevent the growth of pathogenic bacteria. This “activity-guided screening” method has been largely abandoned because it repeatedly rediscovers those compounds that are highly expressed during laboratory culture. Most of these metabolites have already been biochemically characterized. However, the...

Influential cancer research organization selects ACD/Labs to unify analytical data processing and chemical characterization Toronto, CANADA (July 22, 2015)— ACD/Labs, a Toronto-based chemistry software company, announced today that the Institute of Cancer Research (ICR) has installed ACD/Spectrus Processor in its research programs to simplify processing and analysis of chromatography, mass spectrometry, and NMR data. At...

Strategic agreement streamlines integration within laboratory informatics systems Toronto, Canada & London, United Kingdom (July 8, 2015)—ACD/Labs, a Toronto-based chemistry software company, and IDBS, a leading global provider of advanced software for R&D organizations, today announced a new partnership to deliver an enhanced analytical sciences environment for IDBS Electronic Laboratory Notebook (ELN) users in the...

Spiroketals organize small molecule structures into well-defined, three-dimensional configurations that make them good ligands of proteins. We recently discovered a tandem cycloisomerization-dimerization reaction of alkynyl hemiketals that delivered polycyclic, enol-ether-containing spiroketals. Here we describe rearrangements of those compounds, triggered by epoxidation of their enol ethers that completely remodel their structures, essentially turning them “inside out”....

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...

Melanodiol 4”-O-protocatechuate (1) and melanodiol (2) represent novel flavonoid derivatives isolated from a botanical dietary supplement ingredient, dried black chokeberry (Aronia melanocarpa) fruit juice. These noncrystalline compounds possess an unprecedented fused pentacyclic core with two contiguous hemiketals. Due to having significant hydrogen deficiency indices, their structures were determined using computer-assisted structure elucidation software. The in...

Here, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks...

Streamlining Analytical Data Interpretations at the University of Angers Angers, France (May 19, 2015)—The Plant & Environmental research division at the University of Angers houses a wide group of research teams working at the cutting edge of their respective fields. Recently the Naturally Occurring Substances and Structural Analogues (SONAS) group added ACD/NMR Workbook Suite, ACD/MS...