Calculated NMR as a tool for structural elucidation of jungianol and mutisianthol |
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| Authors: | Gil V.J. da Silva,Á lvaro Cunha Neto |
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| Affiliation: | Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Avenida Bandeirantes, 3900, 14040-901 Ribeirão Preto, SP, Brazil |
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| Abstract: | Theoretical methods were used for the correct structure assignments of the natural products jungianol and mutisianthol. A three stage protocol for the calculation was used: a conformational search using molecular mechanics (MM3), a DFT (B3LYP) structure optimization and ab initio (HF/GIAO) or DFT (B3LYP/GIAO) calculation of magnetic properties. |
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| Keywords: | Chemical shift calculation Structural elucidation NMR GIAO Sesquiterpene |
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