STEREOCHEMICAL ASSIGNMENT OF Α-Santonin USING RESIDUAL DIPOLAR COUPLING

Teles, Rubens R.; França, José Adonias Alves de; Navarro‐Vázquez, Armando; Hallwass, Fernando

doi:10.5935/0100-4042.20150154

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“…For the sake of simplicity, configurations are named using the R / S descriptors after carbons C1, C7, C8, and C11 in this sequential order. Most configurations had a single low‐energy conformation, and only for the SSRS configuration, two conformations, arising from pseudo‐rotation of the six‐member ring, were found during the conformational search procedure. They are separated by 0.7 kcal/mol at the PBE0/pcS‐1(PCM, CHCl 3 )//B3LYP/6‐31G* level.…”

Section: Resultsmentioning

confidence: 99%

Measurement of residual chemical shift anisotropies in compressed polymethylmethacrylate gels. Automatic compensation of gel isotropic shift contribution

Hallwass

Teles

Hellemann

et al. 2018

Magnetic Reson in Chemistry

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Mechanical compression of polymer gels provides a simple way for the measurement of residual chemical shift anisotropies, which then can be employed, on its own, or in combination with residual dipolar couplings, for structural elucidation purposes. Residual chemical shift anisotropies measured using compression devices needed a posteriori correction to account for the increase of the polymer to solvent ratio inside the swollen gel. This correction has been cast before in terms of a single-free parameter which, as shown here, can be simultaneously optimized along with the components of the alignment tensor while still retaining discriminating power of the different relative configurations as illustrated in the stereochemical analysis of α-santonin and 10-epi-8-deoxycumambrin B.

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Section: Resultsmentioning

confidence: 99%