Application In Synthesis of H-Trp-OMe.HCl. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: H-Trp-OMe.HCl, is researched, Molecular C12H15ClN2O2, CAS is 7524-52-9, about Enhancement of the chiroptical response of α-amino acids via N-substitution for molecular structure determination using vibrational circular dichroism. Author is Polavarapu, Prasad L.; Santoro, Ernesto; Covington, Cody L.; Raghavan, Vijay.
The chiroptical response in the form of vibrational CD (VCD) in the midinfrared region is found to be enhanced when a hydrogen of amino group of L-tryptophan is substituted with acetyl, acryloyl, or maleyl group. The order of preference for VCD enhancement is found to be acryloyl > acetyl > maleyl group. The resulting exptl. VCD spectra are also found to be satisfactorily reproduced by the quantum mech. (QM) predicted spectra. The QM predicted spectra were simulated using the conformer populations, (a) predicted by Gibbs energies and (b) optimized to maximize the similarity between exptl. and predicted VCD spectra. It is found that the conformer populations predicted by Gibbs energies do not yield the maximum possible similarity between exptl. and the QM predicted spectra. This work identifies the N-substitution of α-amino acids and determining the conformer populations that best reproduce the exptl. spectra as two new approaches for mol. structure determination
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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem