Hydration effect on molecular conformation of oxyphenonium bromide

Article Abstract:

The C-HCOSY, H-H COSY, and NOESY spectra of 2-[(cyclohexylhydroxyphenylacety)oxy]-N, N-diethyl-N-methylethanaminium bromide (OB), an antiacetylcholine drug, in D(sub 2)O are studied. Calculations of molecular mechanics, molecular dynamics, and molecular hydrophobic and hydrophilic surface areas are made for the prediction of its solution structure. A pair of the corresponding protons and carbons of the cyclohexyl group are magnetically nonequivalent with one another is established.

Cyclic crudes and intermediates, Cyclic Crude and Intermediate Manufacturing, Cyclohexane, Magnetic properties, Chemical properties

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Dimerization and alpha-cyclodextrin inclusion of propantheline bromide as studied by NMR and molecular modeling

Article Abstract:

A study was conducted to obtain the dimerization constant of propantheline bromide (PB) from the concentration dependence of the chemical shift of a PB proton. The solution structure of the PB dimer was estimated based on the Johnson-Bovey theory and molecular modeling. Docking experiments were carried out to position the PB molecule in the cavity. Results indicated anti-cooperative binding that may be correlated with the small dimerization constant of PB.

Molecules, Bromides (Chemistry), Propantheline

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Complex formation of benzenesulfonate-alpha-cyclodextrin estimated from NMR and hydrophobic molecular surface areas

Article Abstract:

The proton NMR and molecular surface area calculations are used to investigate the complex formation of benzenesulfonate (BS) and alpha-cyclodextrin (alpha-CD). In addition, the crystal structure of the complex of sodium benzenesulfonate (BS) and alpha-CD are determined using the Johnson-Bovey theory and the ROESY spectrum.

Science & research, All Other Basic Inorganic Chemical Manufacturing, Petrochemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Benzene, Sulfur Compounds, Electric properties, Chemistry, Physical and theoretical, Physical chemistry, Cyclodextrins, Sulphur compounds

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