Stretched Poly(methyl methacrylate) Gel Aligns Small Organic Molecules in Chloroform. Stereochemical Analysis and Diastereotopic Proton NMR Assignment in Ludartin Using Residual Dipolar Couplings and 3J Coupling Constant Analysis
Gil, R. R.; Gayathri, C.; Tsarevsky, N. V.; Matyjaszewski, K.
J. Org. Chem.; (Article); 2008; ASAP Article; DOI: 10.1021/jo701871g
Roberto Gil and collaborators have used Mspin to calculate RDCs and 3J coupling constants for Ludartin. Below is an excerpt from the original article:
[...] The Mspin package includes modules for the calculations of 3J coupling constants, RDCs, and NOEs from 3D structures. Its usage is straightforward, and it can run on multiple platforms. For non-NMR experts, solving the structure using RDCs would be no longer a difficult task
Should you be involved in NMR structure elucidation, I believe you will find Mspin a very valuable tool, and we would very much appreciate your feedback on this application, which is currently in alpha version. It is available for download from here.