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ACD/Labs Blog

Mikhail Elyashberg
S.P. Wong  et al investigated the alkaloid content of K. arborea Blume, and reported the isolation and structure determination of a new pentacyclic monoterpenoid indole alkaloid, Arboridinine (molecular formula C19H22N2O), characterized by an unprecedented molecular skeleton.

Mikhail Elyashberg
Two heterodimers comprising an anthraquinone moiety linked to a 3-methylbenzodihydroisocoumarin unit were isolated from P. kaurabassana tubers. The NMR spectroscopic data presented therein were used by us to challenge the ACD/Structure Elucidator system, by attempting to successfully elucidate structure 1 (molecular formula C31H24O10).

ACDLabs
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”....

Sherry Myles
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...

Mikhail Elyashberg
Fan et al isolated two PPAPs, Garcimulins A and B, including a pair of enantiomers [(+)-Garcimulin A and (-)-Garcimulin A)] with the unique caged tetracyclo[5.4.1.11,5.09,13]tridecane skeleton from the leaves and twigs of G. multiflora. The spectroscopic 1D and 2D NMR data used by the authors for structure elucidation of Garcimulin A (molecular formula C38H50O6) were input into ACD/Structure Elucidator Suite.

ACDLabs
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...

ACDLabs
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...

Mikhail Elyashberg
R.R. Ravu and coworkers performed work searching for new antibiotics against drug-resistant bacteria. Preliminary fractionation of the crude extracts of the B. amyloliquefaciens subsp. plantarum strain AP183 afforded activity-enriched fractions that contained an apparently unknown active compound with strong UV absorptions. A scale-up fermentation of this Bacillus strain was conducted, leading to the isolation and identification of Bacillusin A (molecular formula C68H92O18).

Mikhail Elyashberg
The authors' efforts focusing on lingzhi meroterpenoids from G. sinensis led to the isolation of a meroterpenoidal hybrid metabolite, called Sinensilactam A (molecular formula C20H21NO8), which contains a rare 2H-pyrrolo[2,1-b][1,3]- oxazin-6(7H)-ring system.

Mikhail Elyashberg
Wang and coworkers collected the branches and leaves of Croton laevigatus and performed an intensive chemical analysis. They isolated and elucidated structures of two diterpenoids, laevinoids A (molecular formula C20H22O5) and B, which represent a new rearranged ent-clerodane scaffold with an unusual 3/5 bicyclic motif.