Computational chemistry driven solution to rubriflordilactone B

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...

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Detalles Bibliográficos
Autores principales: Grimblat, Nicolás, Kaufman, Teodoro Saúl, Sarotti, Ariel Marcelo
Formato: article artículo publishedVersion
Lenguaje:Inglés
Publicado: American Chemical Society 2018
Materias:
Rubriflordilactone B
X-ray Crystallography
Pseudorubriflordilactone B
6S,17R
Computational Chemistry
Acceso en línea:http://hdl.handle.net/2133/10492
http://hdl.handle.net/2133/10492
Aporte de:
Repositorio Hipermedial de la Universidad Nacional de Rosario (UNR) de Universidad Nacional de Rosario
id I15-R121-2133-10492
record_format dspace
institution Universidad Nacional de Rosario
institution_str I-15
repository_str R-121
collection Repositorio Hipermedial de la Universidad Nacional de Rosario (UNR)
language Inglés
orig_language_str_mv eng
topic Rubriflordilactone B
X-ray Crystallography
Pseudorubriflordilactone B
6S,17R
Computational Chemistry
spellingShingle Rubriflordilactone B
X-ray Crystallography
Pseudorubriflordilactone B
6S,17R
Computational Chemistry
Grimblat, Nicolás
Kaufman, Teodoro Saúl
Sarotti, Ariel Marcelo
Computational chemistry driven solution to rubriflordilactone B
topic_facet Rubriflordilactone B
X-ray Crystallography
Pseudorubriflordilactone B
6S,17R
Computational Chemistry
description 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.
format article
artículo
publishedVersion
author Grimblat, Nicolás
Kaufman, Teodoro Saúl
Sarotti, Ariel Marcelo
author_facet Grimblat, Nicolás
Kaufman, Teodoro Saúl
Sarotti, Ariel Marcelo
author_sort Grimblat, Nicolás
title Computational chemistry driven solution to rubriflordilactone B
title_short Computational chemistry driven solution to rubriflordilactone B
title_full Computational chemistry driven solution to rubriflordilactone B
title_fullStr Computational chemistry driven solution to rubriflordilactone B
title_full_unstemmed Computational chemistry driven solution to rubriflordilactone B
title_sort computational chemistry driven solution to rubriflordilactone b
publisher American Chemical Society
publishDate 2018
url http://hdl.handle.net/2133/10492
http://hdl.handle.net/2133/10492
work_keys_str_mv AT grimblatnicolas computationalchemistrydrivensolutiontorubriflordilactoneb
AT kaufmanteodorosaul computationalchemistrydrivensolutiontorubriflordilactoneb
AT sarottiarielmarcelo computationalchemistrydrivensolutiontorubriflordilactoneb
bdutipo_str Repositorios
_version_ 1764820408422367234

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