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Merck
  • DFT-GIAO study of aryltetralin lignan lactones: conformational analyses and chemical shifts calculations.

DFT-GIAO study of aryltetralin lignan lactones: conformational analyses and chemical shifts calculations.

Bioorganic chemistry (2005-11-18)
Jordi Casanovas, Adriana M Namba, R da Silva, Carlos Alemán
초록

The conformational properties of polygamain and morelensin, two aryltetralin lignan lactones, have been investigated in both the gas-phase and chloroform solution using DFT calculations at the B3LYP/6-311G(d,p) level. Results indicate that the conformation of polygamain is very rigid. Thus, the conformational flexibility of its five-membered rings is considerably restricted as reflects the pseudorotational parameters of the corresponding envelope conformations. On the other hand, morelensin shows a notable conformational flexibility, which is mainly due to its two methoxy groups. Accordingly, 16 minimum energy conformations with relative energies smaller than 2.4 kcal/mol were detected. Furthermore, chemical shifts for 13C nuclei have been calculated using the GIAO method, results being compared with experimental data. A good agreement was found for both polygamain and morelensin.

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Sigma-Aldrich
1,2,3,4-Tetrahydronaphthalene, anhydrous, 99%
Supelco
1,2,3,4-Tetrahydronaphthalene, analytical standard
Sigma-Aldrich
1,2,3,4-Tetrahydronaphthalene, ReagentPlus®, 99%
Sigma-Aldrich
1,2,3,4-Tetrahydronaphthalene, reagent grade, ≥97%