1. Isolation and NMR Scaling Factors for the Structure Determination of Lobatolide H, a Flexible Sesquiterpene from Neurolaena lobata .
- Author
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Kovács T, Lajter I, Kúsz N, Schelz Z, Bózsity-Faragó N, Borbás A, Zupkó I, Krupitza G, Frisch R, Hohmann J, Vasas A, and Mándi A
- Subjects
- Humans, Molecular Structure, Magnetic Resonance Spectroscopy, Magnetic Resonance Imaging, Asteraceae chemistry, Sesquiterpenes pharmacology
- Abstract
A new flexible germacranolide ( 1 , lobatolide H) was isolated from the aerial parts of Neurolaena lobata . The structure elucidation was performed by classical NMR experiments and DFT NMR calculations. Altogether, 80 theoretical level combinations with existing
13 C NMR scaling factors were tested, and the best performing ones were applied on 1 .1 H and13 C NMR scaling factors were also developed for two combinations utilizing known exomethylene containing derivatives, and the results were complemented by homonuclear coupling constant ( JHH ) and TDDFT-ECD calculations to elucidate the stereochemistry of 1 . Lobatolide H possessed remarkable antiproliferative activity against human cervical tumor cell lines with different HPV status (SiHa and C33A), induced cell cycle disturbance and exhibited a substantial antimigratory effect in SiHa cells.- Published
- 2023
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