Skip To Content

ACD/Labs Blog

Sherry Myles
Our first Virtual Symposium dedicated to the academic community featured presentations from invited speakers who will discuss how they use ACD/Labs software to: Support research efforts with vendor-agnostic analytical data processing and property predictions Provide hands-on learning and remote teaching with simulation tools Watch Ronald Soong’s presentation on De Novo Structure Determination Using CASE With...

Mikhail Elyashberg
Damirine B The indolocarbazole family of bisindole alkaloids is a well-known class of natural products. It’s best-known member is staurosporine, a protein kinase C inhibitor that belongs to the indolo[2,3‐a] carbazole structural class. Several other indolo[2,3‐a] carbazoles have so far been isolated and identified. However, only a limited number of other isomeric forms of indolocarbazole...

ACDLabs
In the second webinar of our series, we will advance to unknown structure elucidation using computer assisted structure elucidation (CASE). CASE systems have significantly contributed to de novo structural elucidation of thousands of natural and synthesized compounds. Here, we will demonstrate how by using a molecular formula, CASE can find the chemical structure that best...

Mikhail Elyashberg
Peyssonnoside A Diterpenoids and their analogues and derivatives are well known and highly varied compounds.  Cyclopropane groups are also frequently encountered in natural products, but it is rare that highly substituted and/or embedded cyclopropanes are reported. The structural novelty of such compounds together with their bioactivity are valuable for medicinal, synthetic and biological chemists. Peyssonnoside...

ACDLabs
The first efforts for the development of methods for Computer-Assisted Structure Elucidation (CASE) were published more than 50 years ago. CASE expert systems based on one-dimensional (1D) and two-dimensional (2D) Nuclear Magnetic Resonance (NMR) data have matured considerably by now. The structures of a great number of complex natural products have been elucidated and/or revised using...

Dimitris Argyropoulos
Symmetric Helical Synthesis Product This month’s problem is again a bit different from the others. It comes from the Department of Chemistry, University of Bath, UK. John Lowe had been trying to challenge Structure Elucidator and asked his colleagues at the Department for interesting problems. David Carbery gave him two synthetic samples, A and B,...

Mikhail Elyashberg
Melohemsine J The plants of the genus Melodinus (Apocynaceae) include 53 species and several of them have been used in traditional Chinese medicine. They can be found in regions of southern China and, together with the Loganiaceae and Rubiaceae families they are known to contain many monoterpenoid indole alkaloids. For these reasons they have been...

Mikhail Elyashberg
Hypocrolide A A particular type of sesquiterpenoids are botryanes. The have the same basic skeleton of a bivyvliv nonisoprenoid system. They have only been found in a few fungal species, including the pathogen Botrytis cinereal, a necrotrophic plant. Since they are sesquiterpene metabolites they expected, and they do show, various biological activity. Yuan at al...