Abstract
Hyptolide belongs to a relevant group of cytotoxic compounds which occur in several members of the Lamiaceae family [1]. The conformational analysis of this highly flexible polyacylated-6-heptenyl-5,6-dihydro-2H-pyran-2-one was ascertained by a molecular modeling protocol which includes extensive systematic conformational searching [2], geometry optimization by DFT B3LYP/DGDZVP calculations, and comparison between the theoretical (DFT-GIAO) and experimental 1H-1H NMR couplings [3]. For the 28 more stable conformations, the root mean square difference between the observed and calculated couplings was smaller than 1Hz assuring the accuracy of the models.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
