Yayınlanmış 1 Ocak 2014
| Sürüm v1
Dergi makalesi
Açık
COMPUTATIONAL AND EXPERIMENTAL STUDY ON 7-EPICANDICANDIOL ISOLATED FROM SIDERITIS NIVEOTOMENTOSA HUBER - MORATHII
- 1. Balikesir Univ, Altinoluk Vocat Sch, TR-10145 Balikesir, Turkey
- 2. Balikesir Univ, Fac Arts & Sci, Dept Chem, TR-10145 Balikesir, Turkey
Açıklama
7-epicandicandiol is an ent-kaurane diterpenoid isolated from Sideritis niveotomentosa Huber - Morathii. The molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) H-1- and C-13-NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock and Density Functional Theory methods with the 6-31G(d) basis set, and compared with the experimental data. A detailed interpretations of the infrared and NMR spectra of 7-epicandicandiol are also reported. The results of the calculations were applied to unscaled theoretical wavenumbers of the title compound, which show good agreement with observed spectra.
Dosyalar
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Dosyalar
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