13C and 1H chemical shift assignments and conformation confirmation of TRIMEDLURE (cas 1009-74-1)-Y via 2-D NMR

Add time:07/17/2019    Source:sciencedirect.com

The conformation of 1,1-dimethylethyl 5-chloro-cis-2-methylcyclohexane-1-carboxylate (trimedlure-Y) was confirmed as 1,2,5 equatorial, axial, equatorial via 13C, 1H, APT, CSCM and COSY NMR analyses. The carbon and proton nuclei in trimedlure-Y and the previously unassigned eight cyclohexyl protons (1.50–2.60 ppm) in 1,1-dimethylethyl 5-chloro-trans-2-methylcyclohexane-1-carboxylate (trimedlure-B1; 1,2,5 equatorial, equatorial, equatorial) were also characterized by these methods. The effects of the 2-CH3 in the axial or equatorial conformation upon the chemical shifts of the other nuclei in the molecule are discussed.

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