Conformation of hedycaryol isomers

Ground state conformation for all possible geometrical isomers of hedycaryol was estimated by the molecular mechanics calculations. All isomers are indicated to exist in more than two conformations and the parallel conformation (TC or TT) is most stable for all isomers.     

Three lanostane triterpenoids with antitrypanosomal activity from the fruiting body of Hexagonia tenuis

During the search for new antitrypanosomal drug leads, three new antitrypanosomal compounds, hexatenuins A–C (1–3), were isolated from the fruiting body of Hexagonia tenuis. 1 and 3 possessed an unusual malonate half-ester functional group at C-3 position, and 1 and 2 had a spirostructure in the side-chain. Their structures were elucidated using MS analyses, extensive 2D-heteronuclear NMR data interpretation. Compounds 1–3 showed in vitro antitrypanosomal activity against Trypanosoma brucei brucei with IC₅₀ values of 0.57, 8.60 and 5.62 μg/ml, respectively.     

Further test of the isolated pentagon rule: Thermodynamic and kinetic stabilities of C84 fullerene isomers

Thermodynamic and kinetic stabilities of 73 C₈₄ fullerene isomers were estimated from the MM3 heats of formation and the recently defined bond resonance energies (BREs), respectively. The BRE represents the contribution of a given π bond in a molecule to the topological resonance energy (TRE). All π bonds shared by two pentagons turned out to be highly reactive without exceptions. C₈₄ fullerene isomers with such π bonds must be incapable of survival during harsh synthetic processes. Thus, the isolated pentagon rule (IPR) proved to be applicable to such large fullerene cages. For sufficiently large fullerenes like C₈₄, some isolated-pentagon isomers are also predicted to be very unstable with highly antiaromatic π bonds. © 1996 by John Wiley & Sons, Inc.     

Vector meson pole dominance in Jψ decays into mesons

The validity of the assumption that $\text{J}\text{ψ}$ decays into mesons proceed via ω, φ and ?⁰ poles followed by cascade decays is examined. $\text{Λ(}\text{J}\text{ψ}\text{→}\text{B}\text{π)}$ is well reproduced by using $\text{Λ(}\text{J}\text{ψ}\text{→ ?π), Λ(ω → ?π), Λ(}\text{B}\text{→ ωπ)}$ and the B → ωπ helicity structure. The structure of OZI-violating $\text{J}\text{ψ}\text{?}\text{V}{}^0$ transitions including the electromagnetic contribution is examined, and compared with the data on inclusive $\text{J}\text{ψ}$ decay.     

Effects of strain path shapes on non-proportional cyclic plasticity

The title problem was discussed to facilitate the formulation of constitutive models of cyclic plasticity under general states of loading. A series of plastic strain controlled cyclic tests was performed by applying combined axial force and torque to thin-walled tubular specimens of Type 316 stainless steel at room temperature. These tests consist of cyclic loading along uniaxial, torsional, cruciform, stellate in eight directions, square and circular plastic strain paths with a constant amplitude of equivalent plastic strain.The results of these tests showed that the strain-hardening depends markedly on the shape of the plastic strain path, and that the strain-hardening (measured by equivalent stress amplitudes) in the saturated state is significant in the order of circular, square, stellate, cruciform and proportional paths. It was also observed that these saturated values were independent of the less significant plastic strain cycles experienced in the past. Finally, the characteristic features of strain-hardening mechanisms under non-proportional loadings were discussed in some detail on the basis of the present results.     

Anomalous field dependence of muon Knight shift and line width in the singlet ground state compound PrCu2

We report on ZF and TF‐studies of PrCu₂ above the induced Jahn–Teller transition at 7.3 K. Generally a two‐component signal is found, one showing inhomogeneous the other one homogeneous, temperature dependent line broadening. In ZF the former component is well represented by a Gaussian Kubo–Toyabe function with \varDelta \simeq 6.5\,μs^-1 at 7.5 K, corresponding to a field width of 76 G. This is about 30 times larger than what is calculated to arise from the ¹⁴¹Pr‐nuclear dipole moments alone, pointing to strong hyperfine enhanced features. TF‐field scans at 12 K revealed that the enhancement is suppressed in external fields exceeding 1 kG. In parallel the Knight shift drops from very large values well above 10% at 100 G to shifts of the order of 1% above 1 kG. A scaling of the Knight shifts with the corresponding relaxation rates seems to imply that the strange field dependence below 1 kG is associated with the magnetic susceptibility of the muons’s nearest neighbour Pr³⁺‐ions, a result for which we have no explanation yet to offer. This revised version was published online in July 2006 with corrections to the Cover Date.     

The structure of arugomycin,a new anthracycline antibiotic part I. structural elucidation of degradation products,AG1, AG2 and AG3.

Based on ¹H- and ¹³C-NMR and mass spectral analysis and chemical degradation, the structures of degradation products of arugomycin (arugorol, AG1, AG2 and AG3) have been determined as shown in Fig. 1.     

Dynamic nuclear magnetic resonance and empirical force field studies of cannabidiol

Internal rotation of cannabidiol (1), its mono-(2) and dimethyl (3) derivatives has been studied by ¹H and ¹³C dynamic NMR spectroscopy. The free energy of activation for the rotation of C₃-C₂, bond that we have observed for cannabidiol of 14.7 kcal/mol at 22° in CDCl₃ is in contrast with values previously reported in the literature. Molecular mechanics simulation of the rotation of C₃-C₂, bond of a model structure (4) well reproduced the presently determined barrier height. Analysis of the calculated rotational transition state structure revealed severe nonbonded C₂H/O and C ₈/O interactions as the source of barrier. Calculations of other model structures indicate general occurrence of restricted rotation about the pivot bond of phenylcyclohexanes appropriately substituted at β-carbon of cyclohexane ring and at ortho position of phenyl ring. The fully substituted 2,6-dimethyl-1-(o,o'-dimethylphenyl) cyclohexane (10) is predicted to show atropisomerism.