Editing a Partial Spin System - The Molecule Bromomethylcrotonate

3 Editing a Partial Spin System - The Molecule Bromomethylcrotonate 

The NMR parameters are based upon values given in literature for similar types of compounds. To simplify the analysis the scalar coupling along the ester bond and isotope shifts have been ignored. 

Because of the low natural abundance of in the simulation of the spectrum and the homonuclear iH COSY or TOCSY spectra of bromomethylcrotonate the effect of the 13c can be safely ignored and the spin system reduced to a purely IR only spin system. In the figure below the reduced spin system is drawn and all nuclei which are not relevant are represented by a dot. 

Load the configuration file stanih.cfg using the File I Experiment Setup I Load from file... 

In IH detected correlation type experiments such as HMQC, HMBC or HSQC the spectra obtained are the responses of the individual isotopomers to the excitation and coherence selection of the pulse sequence. The pulse sequence also has to suppress the unwanted IR signals of the isotopomer, how efficiently these signals are suppressed can be studied using NMR-SIM. In any simulation it is necessary to take into account the abundance of the isotopomer and the various isotopomers. This may be achieved by adding the appropriate weighting factors such as the natural abundance or relative concentrations to the molecule statement in the spin system file. 

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