Journal
APPLIED BIOLOGICAL CHEMISTRY
Volume 62, Issue -, Pages -Publisher
SPRINGER SINGAPORE PTE LTD
DOI: 10.1186/s13765-019-0435-3
Keywords
Pentacyclic triterpenes; NMR spectroscopy; Lupene; Weak long-range heteronuclear through-bound HMBC; Homonuclear proton long-range through-space EXSY; Pureshift NMR
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Funding
- Mexican Ministry of Science and Technology (CONACyT) [682, LN295321]
- CONACyT-Mexico Grant INFRA-2016 [269012]
- Direccion General de Computo y de Tecnologias de Informacion y de Comunicacion (DGTIC) at Universidad Nacional Autonoma de Mexico [LANCAD-UNAM-DGTIC-154]
- CONACyT [431073]
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The present work comprises a method to obtain full proton-to-carbon nuclear magnetic resonance chemical shift assignment of a C30H50 lup-20(29)-ene, for the first time obtained from the Mexican native mosses Pilotrichella flexilis, wherein said method consists in a combination of the following NMR schemes: 1D-C-13 (DEPT-135), 2D-{H-1-C-13} HMBC with a spectral filter for promoting only weak-c.a. 2Hz-long-range scalar couplings, 2D-{H-1-H-1} EXSY with long mixing times to favour only weak H-H dipolar correlations and ultra-high resolution one- and two-dimensional H-1 instant homodecoupling Psyche pure shift. Full set of assigned resonances were compared against the theoretical isotropic chemical shifts computed with a gauge invariant atomic orbital-density functional theory with self consistent reaction field calculation, retrieving accurate agreements, despite the intrinsic severe signal overlap that these C30 hydrocarbon triterpenes experimentally present. Therefore, a 3D-structure supported by experimental NMR data of this type of important metabolite precursor in plants can be proposed.
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