TY - JOUR
T1 - Conformational evaluation and detailed 1H and 13C NMR assignments of eremophilanolides
AU - Burgueño-Tapia, Eleuterio
AU - Hernández, Luis R.
AU - Reséndiz-Villalobos, Adriana Y.
AU - Joseph-Nathan, Pedro
PY - 2004/10
Y1 - 2004/10
N2 - Extensive application of 1D and 2D NMR methodology, combined with molecular modeling, allowed the complete 1H and 13C NMR assignments of eremophilanolides from Senecio toluccanus. Comparison of the experimental 1H, 1H coupling constant values with those generated employing a generalized Karplus-type relationship, using dihedral angles extracted from MMX and DFT calculations, revealed that the epoxidized eremophilanolides 1 and 2 show conformational rigidity at room temperature, whereas molecules 3-6, containing an isolated double bond, are conformationally mobile.
AB - Extensive application of 1D and 2D NMR methodology, combined with molecular modeling, allowed the complete 1H and 13C NMR assignments of eremophilanolides from Senecio toluccanus. Comparison of the experimental 1H, 1H coupling constant values with those generated employing a generalized Karplus-type relationship, using dihedral angles extracted from MMX and DFT calculations, revealed that the epoxidized eremophilanolides 1 and 2 show conformational rigidity at room temperature, whereas molecules 3-6, containing an isolated double bond, are conformationally mobile.
KW - 2D NMR
KW - Asteraceae
KW - C NMR
KW - Conformational analysis
KW - Eremophilanolides
KW - Furanoeremophilanes
KW - H NMR
KW - NMR
KW - Senecio toluccanus
KW - Senecionae
KW - Sesquiterpenelactones
UR - http://www.scopus.com/inward/record.url?scp=10944263137&partnerID=8YFLogxK
U2 - 10.1002/mrc.1463
DO - 10.1002/mrc.1463
M3 - Artículo
SN - 0749-1581
VL - 42
SP - 887
EP - 892
JO - Magnetic Resonance in Chemistry
JF - Magnetic Resonance in Chemistry
IS - 10
ER -