Skip To Content

ACD/Labs Blog

Sherry Myles
Discover the evolution of chemical nomenclature and how ACD/Name has set the standard for precision in naming chemical compounds. With over 30 years of continuous development, ACD/Name integrates IUPAC rules, CAS standards, and advanced algorithms to deliver accurate, up-to-date names for complex structures.

Mikhail Elyashberg
Hirozumi and coworkers wanted to confirm the reported structure of Mauritamide B (molecular formula C14H20Br2N6O5S) given that it was determined using an unusual 4JCH HMBC correlation (C-15/ H-19). They synthesized the racemic proposed structure and determined that the true structure was indeed different. We used Structure Elucidator Suite to test their findings, again proving the usefulness of this tool in avoiding the cost of structure synthesis to verify a structure.

Mikhail Elyashberg
In this compound the riboflavin skeleton was supplemented by the formation of two additional fused heterocycles through a novel C−C bond and an oxygen bridge on the riboflavin backbone. The structure of mantidisflavin A (molecular formula C17H19N4O6) was elucidated using 1D and 2D NMR spectra in combination with HR-ESI-MS and IR.

Sanji Bhal
The biggest barrier to AI/ML in R&D is poor scientific data. Scattered, inconsistent, and inaccessible data hinders automation, integration, and insights. Organizations must prioritize data standardization, automation, and culture change to unlock AI/ML's full potential and empower scientists.

Mikhail Elyashberg
Oberlies and co-workers isolated a new natural product, Wheldone (molecular formula C25H34O6). Its structure was elucidated by one- and two-dimensional NMR and mass spectrometry. We used data from this article to challenge Structure Elucidator Suite.

Baljit Bains
Optimizing chromatography ensures accurate, reproducible, high-resolution methods. Fine-tuning parameters like stationary phase, mobile phase, and instrument settings enhance method performance. Software tools for simulation, optimization, and method transfer simplify development, create robust methods, and ensure efficient analysis across systems.

Sherry Myles
A Markush structure represents a group of related chemical compounds, commonly used in patents, structural elucidation, metabolite identification, and mixture representation. It allows variations in substituents, positions, frequencies, and homologies, streamlining patent claims and ensuring broad protection. Learn how ChemSketch makes it easy to draw and enumerate Markush structures.

Mikhail Elyashberg
Okeke et al. reported the isolation of a novel catechol, Setosol (molecular formula C15H16O5). They acknowledged that this structure was unique amongst natural products, and such a ring system also appeared to be unknown amongst synthetic compounds. Considering the unusual properties of the structure, Bates et al. performed its verification and subsequent structure revision. Structure Elucidator Suite confirmed the structure revision through a comparison of NMR spectra of Setosol with those corresponding to the structure.

Categories