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Solid-state circular dichroism and hydrogen bonding: absolute configuration of massarigenin A from Microsphaeropsis sp |
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| Authors: | Hussain Hidayat Ahmed Ishtiaq Schulz Barbara Draeger Siegfried Flörke Ulrich Pescitelli Gennaro Krohn Karsten |
| Institution: | 1. Department Chemie, Universit?t Paderborn, Warburger Stra?e 100, 33098 Paderborn, Germany;2. Institut für Mikrobiologie, Technische Universit?t Braunschweig, Spielmannstra?e 7, 38106 Braunschweig, Germany;3. Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Pisa, via Risorgimento 35, 56126 Pisa, Italy |
| Abstract: | Massarigenin A (1) and papyracillic acids A (2) and B (3) were isolated from the endophytic fungus Microsphaeropsis sp. Their structures were elucidated by multidimensional nuclear magnetic resonance spectroscopy; the structure of massarigenin A (1) was also confirmed by X-ray crystallography. The absolute configuration of massarigenin A (1) was established by means of circular dichroism (CD) spectroscopy and time-dependent density functional theory (TDDFT) calculations. The impact of intermolecular hydrogen bonds detected in the crystal packing of 1 on CD spectra measured in the solid state was also investigated. |
| Keywords: | fungal metabolites endophytic fungi Microsphaeropsis sp TDDFT CD calculations solid‐state circular dichroism solid‐state hydrogen bonds |
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