Unequivocal structure confirmation of a breitfussin analog by anisotropic NMR measurements
Ikenna E. Ndukwe, Yu‐hong Lam, Sunil K. Pandey, Bengt Erik Haug, Annette Bayer, Edward C. Sherer, Kirill A. Blinov, R. Thomas Williamson, Johan Isaksson, Mikhail Reibarkh, Yizhou Liu, Gary E. Martin
Abstract
conventional NMR methods when the 4'-position is halogenated. The level of difficulty is exacerbated by 4'-iodination, as the accuracy with which theoretical NMR parameters are determined relies extensively on computational treatment of the relativistic effects of the iodine atom. It is demonstrated in the present study, that the structure of a 4'-iodo breitfussin analog can be unequivocally established by anisotropic NMR methods, by adopting a reduced singular value decomposition (SVD) protocol that leverages the planar structures exhibited by its conformers.