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Magn Reson Chem. 2017 Mar;55(3):169-176. doi: 10.1002/mrc.4246. Epub 2015 Jul 1.

Complete 1 H NMR assignment of cedranolides.

Author information

1
Escuela Nacional de Medicina y Homeopatía, Instituto Politécnico Nacional, Guillermo Massieu Helguera 239, México, D. F., 07320, Mexico.
2
Departamento de Química, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Apartado 14-740, México, D. F., 07000, Mexico.
3
Centro de Nanociencias y Micro y Nanotecnologías, Instituto Politécnico Nacional, México, D. F., 07738, Mexico.

Abstract

Complete and unambiguous 1 H 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.

KEYWORDS:

1H-1H coupling constants; CBS-4M method; PERCH spin-spin simulation; cedrane derivatives; conformational behavior; iterative 1H NMR analysis

PMID:
26132551
DOI:
10.1002/mrc.4246
[Indexed for MEDLINE]

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