𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Novel methods of automated structure elucidation based on 13C NMR spectroscopy

✍ Scribed by Jens Meiler; Matthias Köck

Book ID
102530347
Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
108 KB
Volume
42
Category
Article
ISSN
0749-1581

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Three new approaches for automated structure elucidations of organic molecules using NMR spectroscopic data were introduced recently. These approaches apply a neural network ^13^C NMR chemical shift prediction method to rank the results of structure generators by their agreement of the predicted and experimental chemical shifts. These three existing implementations are compared using realistic example molecules. The applicability and reliability of such approaches is addressed. Copyright © 2004 John Wiley & Sons, Ltd.

📜 SIMILAR VOLUMES

Structure elucidation of two diphenylhyd
Structure elucidation of two diphenylhydantoin derivatives via 1H and 13C NMR spectroscopy
✍ M. Ciechanowicz-Rutkowska; L. Ragona; F. Greco; L. Zetta; M. Pegna 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 410 KB

## Abstract The solution conformations of 1‐benzyl‐5,5‐diphenyl‐2,4‐dioxo‐3‐imidazolidineacetic acid (AC) and 3‐(2,4‐dichlorobenzyl)‐5,5‐diphenyl‐2,4‐dioxo‐1‐imidazolidine acetic acid (AD) were studied by proton and carbon NMR spectroscopy. The two drugs have different pharmacological activities, A

Computer supported structure elucidation
Computer supported structure elucidation of polymethoxy- and polyacetoxyxanthones. V—13C NMR spectroscopy of substituted xanthones
✍ A. W. Frahm; H. Hambloch 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 575 KB

## Abstract A procedure for developing ^13^C NMR chemical shift additivity rules for all 136 polymethoxyxanthones and all 136 polyacetoxyxanthones, based on multiple linear regression analysis, is reported. The influence of steric interactions between the substituents on the chemical shifts of the

Mutual assignment of subspectra and subs
Mutual assignment of subspectra and substructures—A way to structure elucidation by 13C NMR spectroscopy
✍ W. Bremser; M. Klier; E. Meyer 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 English ⚖ 921 KB

## Abstract A novel approach to utilising digital computers and a collection of reference data for the interpretation of ^13^CNMR spectra is outlined. Because of the almost unlimited possibilities of molecular structures in organic chemistry, a matching of subspectra with substructures seems most a