Quantum-Mechanical Driven ¹H Iterative Full Spin Analysis Addresses Complex Peak Patterns of Choline Sulfate.

ABSTRACT: Choline and choline esters are essential nutrients in biological systems for carrying out normal functions, such as the modulation of neurotransmission and the formation and maintenance of cell membranes. Choline sulfate is reportedly involved in the defense mechanism of accumulating sulfur resources against sulfur deficiency. Contrary to expectations, a full assignment of the ¹H NMR spectrum of choline sulfate has not been reported. The present study pioneered a full assignment by quantum-mechanical driven ¹H iterative full spin analysis. The complex peak patterns were analyzed in terms of heteronuclear and non-first-order coupling. The ¹H-¹⁴N coupling constants, including two-bond coupling, which can be neglected, were accurately determined by

SUBMITTER: Kil YS 

PROVIDER: S-EPMC9685754 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature