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NOESY and DFT-GIAO Calculations Reveal Pervasive Errors in C20 Configurations of Taraxastane-3,20-diols: Proposals to Improve NMR Structure Determinations
- Source :
- Organic letters. 22(5)
- Publication Year :
- 2020
-
Abstract
- The current scientific consensus generally assigns incorrect C20 configurations to taraxastane-3β,20-diols and their oxo derivatives reported in 32 articles. Definitive configurations established here by NOESY, quantum mechanical NMR predictions, and
- Subjects :
- Magnetic Resonance Spectroscopy
Molecular Structure
010405 organic chemistry
Chemistry
Organic Chemistry
Structure (category theory)
010402 general chemistry
01 natural sciences
Biochemistry
Triterpenes
0104 chemical sciences
Sterols
Computational chemistry
Physical and Theoretical Chemistry
Protons
Two-dimensional nuclear magnetic resonance spectroscopy
Nuclear Magnetic Resonance, Biomolecular
Density Functional Theory
Subjects
Details
- ISSN :
- 15237052
- Volume :
- 22
- Issue :
- 5
- Database :
- OpenAIRE
- Journal :
- Organic letters
- Accession number :
- edsair.doi.dedup.....280cdf4c62ec41d7cfc00d1b4c8564c1