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Using similarity searches over databases of estimated 13C NMR spectra for structure identification of natural product compounds

✍ Scribed by Athanasios Tsipouras; John Ondeyka; Claude Dufresne; Seok Lee; Gino Salituro; Nancy Tsou; Michael Goetz; Sheo Bux Singh; Simon K. Kearsley

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
998 KB
Volume
316
Category
Article
ISSN
0003-2670

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✦ Synopsis

Structure elucidation for natural product compounds is assisted by making similarity comparisons between the uncharacterized experimental 13C NMR spectrum with relevant databases of estimated spectra. Databases of estimated spectra are deduced from a small set of assigned structures using HOSE codes. Using spectra estimated from structures circumvents problems of inconsistent, incomplete, missing or irrelevant data. It also enables rapid generation of reasonably sized databases that are unavailable from commercial sources. We validate the similarity method theoretically by analyzing what can be best expected from a match of an estimated set of peaks to the experimental spectrum. We also show by example that the method is successful when used in the laboratory.

📜 SIMILAR VOLUMES

The rα-structure of partially oriented 1
The rα-structure of partially oriented 1,2,3,5-tetrachlorobenzene determined from its 1H NMR spectra with natural-abundance 13C-satellites. A Demonstration of the Combined Use of Spectra Obtained from Molecules Dissolved in Several Different Liquid Crystals as Solvents for Spin Systems not having enough Dipolar Coupling Constants to Determine the Molecular Structure
✍ G. Dombi; J. Amrein; P. Diehl 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 322 KB

## Abstract It is demonstrated that in a case where neither the proton nor the natural‐abundance ^13^C‐satellite spectra of a partially oriented molecule carry enough structural information, one can determine the entire molecular geometry by the combined use of several liquid crystals as solvents.