title: Experimental and theoretical investigation of 1J(CC) and (n)J(CC) coupling constants in strychnine.
abstract: A relatively unexplored and unexploited means of establishing molecular structure, stereochemistry, and probing vicinal bond angles is through the use of long-range (13)C-(13)C coupling constants. The measurement of these multifunctional, diagnostic (3)J(CC) couplings has not been reported on sample amounts viable for the practicing organic chemist. A generalized protocol for the measurement of (1)J(CC) and (3)J(CC) couplings using a 4.6 mg sample of strychnine as a model compound is described, and the utility of DFT calculations for the prediction of these useful molecular descriptors and the congruence of the calculated and experimental data is demonstrated.
authors.affiliation: Merck Research Laboratories Discovery and Preclinical Sciences, Process and Analytical Chemistry-Structure Elucidation Group, Rahway, New Jersey 07065, USA.
authors.forename: R Thomas
authors.initials: RT
authors.lastname: Williamson
authors.forename: Alexei V
authors.initials: AV
authors.lastname: Buevich
authors.forename: Gary E
authors.initials: GE
authors.lastname: Martin
mesh_terms: D015394:Molecular Structure; D013237:Stereoisomerism; D013331:Strychnine / Q000737:chemistry*
chemical_list: D013331:Strychnine