title: Complete1H NMR assignment of cedranolides.
abstract: Complete and unambiguous1H NMR chemical shift assignment of α-cedrene (2) and cedrol (9), as well as for α-pipitzol (1), isocedrol (10), and the six related compounds 3-8 has been established by iterative full spin analysis using the PERCH NMR software (PERCH Solutions Ltd., Kuopio, Finland). The total sets of coupling constants are described and correlated with the conformational equilibria of the five-membered ring of 1-10, which were calculated using the complete basis set method. Copyright © 2015 John Wiley & Sons, Ltd.
authors.affiliation: Escuela Nacional de Medicina y Homeopatía, Instituto Politécnico Nacional, Guillermo Massieu Helguera 239, México, D. F., 07320, Mexico.
authors.forename: Nury
authors.initials: N
authors.lastname: Perez-Hernandez
authors.affiliation: Departamento de Química, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Apartado 14-740, México, D. F., 07000, Mexico.
authors.forename: Barbara
authors.initials: B
authors.lastname: Gordillo-Roman
authors.affiliation: Centro de Nanociencias y Micro y Nanotecnologías, Instituto Politécnico Nacional, México, D. F., 07738, Mexico.
authors.forename: Daniel
authors.initials: D
authors.lastname: Arrieta-Baez
authors.affiliation: Departamento de Química, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Apartado 14-740, México, D. F., 07000, Mexico.
authors.forename: Carlos M
authors.initials: CM
authors.lastname: Cerda-Garcia-Rojas
authors.affiliation: Departamento de Química, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Apartado 14-740, México, D. F., 07000, Mexico.
authors.forename: Pedro
authors.initials: P
authors.lastname: Joseph-Nathan
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D000081223:Polycyclic Sesquiterpenes; D012717:Sesquiterpenes / Q000737:chemistry*; D012984:Software; D013729:Terpenes / Q000737:chemistry*
chemical_list: D000081223:Polycyclic Sesquiterpenes; D012717:Sesquiterpenes; D013729:Terpenes; C558405:pipitzol; C000393:cedrene; C078669:cedrol
keywords: 1H-1H coupling constants; CBS-4M method; PERCH spin-spin simulation; cedrane derivatives; conformational behavior; iterative 1H NMR analysis