Nicotabin A Structure Elucidation
Feng et al investigated the chemical constituents of N. tabacum leaves by a dereplication procedure, which resulted in the isolation of a novel compound, nicotabin A, molecular formula C21H28O7.
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The History of Chemical Nomenclature and ACD/Name
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.
Biatractylonoid D
The structure elucidation of Biatractylonoid D (molecular formula C30H38O5) was carried out using 1D and 2D NMR (HSQC, HMBC and COSY) data in combination with comparison with spectra of similar compounds (biatractylonoids A-C).
Hectoramide B
The 1H NMR spectrum of Hectoramide B (molecular formula C34H50N4O7) was remarkably similar to that of the previously determined structure of hectoramide A. This posed a difficult structure elucidation, but by introducing minor structural constraints into Structure Elucidator Suite, this challenging problem was solved in a few minutes (in this case using the IR spectrum).
Geranylphenazinediol
Ohlendorf and co-workers describe isolation and structure elucidation of Geranylphenazinediol (molecular formula C22H24N2O2), a phenazinediol substituted with an isoprenoid side chain. We used ACD/Structure Elucidator to elucidate structure of this new natural product using only its NMR spectroscopic data.
Indol alkaloid
An aqueous extract of the roots of I. indigotica has been investigated by Chen and co-workers. In this work, the authors isolated and structurally characterized an indole alkaloid containing unusual dihydrothiopyran and 1,2,4-thiadiazole rings (molecular formula C18H17N3O2S2).
Jatrophalactam
Wang and co-workers isolated Jatrophalactam (molecular formula C20H29NO3), a novel diterpenoid lactam possessing an unprecedented skeleton from the roots of Jatropha curcas.
Aquatolide
Aquatolide is a humulane-derived sesquiterpenoid lactone isolated from Asteriscus aquaticus. The structure originally proposed on the basis of 1D and 2D NMR analysis contains an exceedingly rare ladderane substructure. As a result of the quantum-chemical (QM) calculations of the 13C and 1H chemical shifts and associated coupling constants for a series of possible structures, it was shown that the proposed structure was incorrect. We applied a well-established Computer Assisted Structure Elucidation (CASE) method to the problem, in order to compare results with the QM method.
Virosaine
Zhao and co-workers isolated two new Securinega alkaloids (virosaines A and B) with an unprecedented skeleton and elucidated their structures. We used the spectroscopic data presented in by the authors to establish the structure of Virosaine A (molecular formula C12H13NO4) which had been confirmed by X-ray diffraction.
Dermacozine O
A series of new phenazines were isolated and their structures elucidated; one of these compounds was Dermacozine O, with a molecular formula of C23H15O4N3.