Rapid Assignment of Chemical Shifts From Crystal Structures in Solid‐State NMR
Abstract
ABSTRACT Chemical shift assignment in solid‐state nuclear magnetic resonance (NMR) is a challenging process that usually relies on a set of 1D and 2D experiments to determine the assignment by establishing connectivities along the covalent backbone. A Bayesian probabilistic assignment method was recently introduced based on a fragment analysis using a database of chemical shifts. Here, we propose a fast 3D structure validation method that utilizes predictions from a crystal structure as a starting point for Bayesian probabilistic chemical shift assignment. We demonstrate the approach with improved confidence in the 1 H and 13 C assignments for the structures of cocaine and Atuliflapon, and finally Lorlatinib which has Z′ = 2.
Fields of Study & Subjects
Advanced NMR Techniques and Applications
Molecular spectroscopy and chirality
Structural and Chemical Analysis of Organic and Inorganic Compounds
Publication details
- Journal / source
- Angewandte Chemie International Edition
- Volume
- 65
- Issue
- 14
- Pages
- e25558–e25558
- Publication date
- 24 February 2026
- Language
- EN