title: Computational Chemistry Driven Solution to Rubriflordilactone B.
abstract: The structure of rubriflordilactone B (2) was determined by X-ray crystallography. However, the NMR data of the synthetic sample did not match those reported for 2. It was then suggested that the original sample contained an additional isomer of different solubility, pseudorubriflordilactone B (3), whose structure remained unknown. From theoretical calculations, reexamination of the NMR data, and biogenetic considerations, it is proposed that 3 should be the 16S,17R isomer of 2.
authors.affiliation: Instituto de Química Rosario (IQUIR, CONICET-UNR) and Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario , Suipacha 531 (S2002LRK) Rosario S2002LRK, Argentina.
authors.forename: Nicolás
authors.identifier: 0000-0003-3285-8485
authors.initials: N
authors.lastname: Grimblat
authors.affiliation: Instituto de Química Rosario (IQUIR, CONICET-UNR) and Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario , Suipacha 531 (S2002LRK) Rosario S2002LRK, Argentina.
authors.forename: Teodoro S
authors.initials: TS
authors.lastname: Kaufman
authors.affiliation: Instituto de Química Rosario (IQUIR, CONICET-UNR) and Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario , Suipacha 531 (S2002LRK) Rosario S2002LRK, Argentina.
authors.forename: Ariel M
authors.identifier: 0000-0002-8151-0306
authors.initials: AM
authors.lastname: Sarotti