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Absolute Configurations of Globosuxanthone A and Secondary Metabolites from Microdiplodia sp. – A Novel Solid‐State CD/TDDFT Approach
Author(s) -
Hussain Hidayat,
Krohn Karsten,
Floerke Ulrich,
Schulz Barbara,
Draeger Siegfried,
Pescitelli Gennaro,
Antus Sándor,
Kurtán Tibor
Publication year - 2007
Publication title -
european journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 1434-193X
DOI - 10.1002/ejoc.200600789
Subject(s) - chemistry , chaetomium globosum , absolute configuration , time dependent density functional theory , stereochemistry , cartesian coordinate system , solid state , spectrum (functional analysis) , computational chemistry , nanotechnology , density functional theory , quantum mechanics , physics , geometry , botany , mathematics , materials science , biology
The absolute configuration of a potent new antitumor dihydroxanthenone, globosuxanthone A ( 1 ), active against human solid tumor cell lines and isolated by Gunatilaka et al. from Chaetomium globosum Ames1 and in this study from the endophytic fungus Microdiplodia sp., was established by a new methodology. In this new approach, the Cartesian coordinates of the X‐ray data serve as input geometry for quantum mechanical calculation of the theoretical CD spectrum. Comparison with the solid‐state CD spectrum gives a very good match, since the calculated and the experimentally acquired data are derived from the very same single conformation. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)