ACD/Labs Blog

Wang et al isolated a novel alkaloid lycojaponicumin (molecular formula C₁₆H₂₁NO₄) from the alkaloidal extract in a trace amount, with a unique 5/5/5/5/6 pentacyclic ring system including two fused tetrahydroisoxazole rings. The structure was elucidated by spectroscopic methods and X-ray diffraction analysis.

A recent article highlighted the isolation and structure elucidation of a new natural product Psychotripine (molecular formula C₃₃H₃₄N₆), which exhibited a complex carbon skeleton comprised of 11 rings. We attempted the Computer-Assisted Structure Elucidation (CASE) of Psychotriptine using only the original limited and incomplete NMR data gathered from the original publication

Philip Williams and co-workers isolated a new cytotoxic peptide, Tasiamide B (molecular formula C₅₀H₇₄N₈O₁₂) containing the unusual amino acid-derived residue 4-amino-3-hydroxy-5-phenylpentanoic acid. The structure of the peptide was determined through a combination of 2D NMR experiments and HPLC analysis of degradation products. The experimental data was submitted to the Structure Elucidator Challenge to determine if the software could propose the same structure.

Robert Capon and co-workers identified two new nematocidal depsipeptides, identified as phoriospongins A (molecular formula C₅₂H₈₂N₁₁O₁₅Cl) and B. The structures of the phoriospongins were determined by detailed spectroscopic analysis and comparison with the previously reported sponge depsipeptide cyclolithistide A. The experimental data was submitted to the Structure Elucidator Challenge to determine if the software could propose the same structure.

For more than a decade, ACD/Structure Elucidator has been used by industry and academic experts to help solve some of the toughest structure problems. Using data from various analytical techniques (NMR, MS, UV, and IR) Structure Elucidator can propose chemical structures that are consistent with ALL available analytical data.