The present work comprises a method to obtain full proton-to-carbon nuclear magnetic resonance chemical shift assignment of a C 30 H 50 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-13 C (DEPT-135), 2D-{ 1 H-13 C} HMBC with a spectral filter for promoting only weak-c.a. 2 Hz-long-range scalar couplings, 2D-{ 1 H-1 H} EXSY with long mixing times to favour only weak H-H dipolar correlations and ultra-high resolution one-and two-dimensional 1 H 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.