NMR study and quantum mechanical calculations on the 2-[(2-aminoethyl)amino]-ethanol-H2O-CO2 system.

13C and 1H NMR spectra were obtained for AEEA (2-[(2-aminoethyl)amino]-ethanol)-H2O-CO2 systems and quantum mechanical calculations were carried out for the different AEEA species. The results suggest that the main AEEA species under the conditions studied are free amine, primary carbamate, and secondary carbamate. There is also some indication that a dicarbamate species is formed, this species does however only appear to be formed in small amounts.

Analyzing equilibrium water exchange between myocardial tissue compartments using dynamical two-dimensional correlation experiments combined with manganese-enhanced relaxography.

Water compartments were identified and equilibrium water exchange was studied in excised rat myocardium enriched with intracellular manganese (Mn(2+)). Standard relaxographic measurements were supplemented with diffusion-T(2) and T(1)-T(2) correlation measurements. In nonenriched myocardium, one T(1) component (800 ms) and three T(2) components (32, 120, and 350 ms) were identified.

Structure elucidation of C80, C81 and C82 isoprenoid tetraacids responsible for naphthenate deposition in crude oil production.

A series of C(80) isoprenoid 20-bis-16,16'-biphytanyl tetraacids has previously been found to be responsible for calcium naphthenate scaling in crude oil processing. This paper describes the structure elucidation by high-field NMR spectroscopy of the structures of the series of homologous C(80) tetraacids containing 4-8 five-membered rings. In addition, the structures of methyl-substituted C(81) and C(82) analogues containing 7 and 8 five-membered rings have been determined for the first time.

Analysis of 'ARN' naphthenic acids by high temperature gas chromatography and high performance liquid chromatography.

Examination by high temperature GC (HTGC) of the methyl esters of the so-called 'ARN' naphthenic acids from crude oils of North Sea UK, Norwegian Sea and West African oilfields revealed the distributions of resolved 4-8 ring C80 tetra acids and trace amounts of other acids. Whilst all three oils contained apparently the same major acids, the proportions of each differed, possibly reflecting the growth temperatures of the archaebacteria from which the acids are assumed to have originated. The structures of the 4, 5, 7 and 8 ring acids are tentatively assigned by comparison with the known 6 ring acid and related natural products and an HPLC method for the isolation of the individual acids is described.

Archaeal C80 isoprenoid tetraacids responsible for naphthenate deposition in crude oil processing.

The structure of a novel class of octaterpene tetracarboxylic acids which is responsible for naphthenate deposition in crude oil processing has been determined by NMR and mass spectroscopy.

High-resolution MAS 1H NMR spectroscopic analysis of rabbit cornea after treatment with dexamethasone and exposure to UV-B radiation.

Metabolic changes in rabbit cornea after combined long-term steroid treatment and UV-B exposure were investigated. Corneas were exposed to UV-B radiation (2.05 J/cm2) after 36 days topical pretreatment with either 0.

Time dependency of metabolic changes in rat lens after in vivo UVB irradiation analysed by HR-MAS 1H NMR spectroscopy.

The lens ability to protect against, and repair ultraviolet radiation (UVR) induced damages, is of crucial importance to avoid cataract development. The influence of UVR-induced damage and repair processes on the lens metabolites are not fully understood. Observation of short- and long-term changes in light scattering and the metabolic profile of pigmented rat lenses after threshold UVR exposure might serve to better understand the protective mechanisms in the lens.

Determination of water compartments in rat myocardium using combined D-T1 and T1-T2 experiments.

We have used combined D-T1 and T1-T2 correlation experiments to explore water compartments in rat heart tissue (myocardium). The results show that two main compartments can be identified, which we assign to extracellular (ec) and intracellular (ic) water. The exchange rate of water across the cell membrane was found to be on the order of 0.

Characterization of monofluorinated polycyclic aromatic compounds by 1H, 13C and 19F NMR spectroscopy.

Monofluorinated polycyclic aromatic hydrocarbons (F-PAHs) have attracted much attention in analytical, environmental, toxicological and mechanistic studies because of their physico-chemical properties, which are closely similar to those of the parent PAHs. Because of this, full NMR characterization has become of interest. Complete 1H, 13C and 19F NMR chemical shifts, and also 1J(H,C), (n)J(C,F), (n)J(H,F) and (n)J(H,H) coupling constants, have been assigned for the F-PAHs 1-fluoronaphthalene, 2-fluorofluorene, 5-fluoroacenaphthylene, 2-fluorophenanthrene, 3-fluorophenanthrene, 3-fluorofluoranthene, 1-fluoropyrene, 1-fluorochrysene, 2-fluorochrysene, 3-fluorochrysene and 9-fluorobenzo[k]fluoranthene.

Correlations between diffusion, internal magnetic field gradients, and transverse relaxation in porous systems containing oil and water.

The main focus in this study is to investigate the correlations between internal magnetic field gradients (G0) and transverse relaxation times in liquid-saturated packings of glass beads of different wettabilities. We show how these correlations can be expressed as two-dimensional (2D) diagrams of distribution functions between internal magnetic field gradients and T2 values. In the case where it is difficult to distinguish the signals from oil and water, we separate them based on their difference in diffusivity.

High-resolution magic angle spinning 1H NMR spectroscopy of metabolic changes in rabbit lens after treatment with dexamethasone combined with UVB exposure.

Background: Long-term steroid treatment and UVB exposure are well-known cataractogenic factors. The purpose of this study was to investigate metabolic changes in the rabbit lens after long-term dexamethasone treatment in combination with UVB exposure, using high-resolution magic angle spinning proton nuclear magnetic resonance (HR-MAS (1)H NMR) spectroscopy to analyse intact lens tissues.

Methods: Rabbits received topical doses of 0.

On the structure of carotenoid iodine complexes.

Previous work on carotenoid-iodine complexes is briefly reviewed. The formation of iodine complexes of beta,beta-carotene and of (3R,3' R )-beta,beta-carotene-3,3'-diol (zeaxanthin) has been studied by modern methods including UV/VIS/NIR, IR MS, EPR, ENDOR and NMR (1H, 1H-1H COSY, TOCSY, 2D ROESY, 1H-13C HSQC and 1H-13C HMBC) spectroscopy, and chemical reactions monitored by HPLC, TLC and spectral analysis (VIS, MS, 1H NMR). beta,beta-Carotene formed a solid complex C40H56 x 4I with iodine in hexane and a solvent complex with lambdamax 1010 nm in chlorinated solvents.

Intracellular manganese ions provide strong T1 relaxation in rat myocardium.

The efficacy of manganese ions (Mn2+) as intracellular (ic) contrast agents was assessed in rat myocardium. T1 and T2 and Mn content were measured in ventricular tissue excised from isolated perfused hearts in which a 5-min wash-in with 0, 30, 100, 300, or 1000 microM of Mn dipyridoxyl diphosphate (MnDPDP) was followed by a 15-min wash-out to remove extracellular (ec) Mn2+. An inversion recovery (IR) analysis at 20 MHz revealed two T1 components: an ic and short T1-1 (650-251 ms), and an ec and longer T1-2 (2712-1042 ms).

Delocalized carotenoid cations in relation to the soliton model.

A series of charge-delocalized carotenoid mono- and dications have been prepared by treatment of selected carotenoids with Brønsted and Lewis acids. The detailed structures of the carbocations were established by NMR studies in the temperature range from -10 to -20 degrees C. The general strategy for structure elucidation by NMR of several cationic components in a mixture is outlined.

Metabolic changes in rat lens after in vivo exposure to ultraviolet irradiation: measurements by high resolution MAS 1H NMR spectroscopy.

Purpose: In the present study, high-resolution magic angle spinning proton nuclear magnetic resonance (HR-MAS (1)H NMR) spectroscopy was used to investigate changes in the metabolic profile of intact rat lenses after UVB irradiation of the eyes.

Methods: Three groups of Sprague-Dawley rats were exposed to UVB radiation at 2.5, 5.

Structural elucidation by 1D and 2D NMR of three isomers of a carotenoid lysophosphocholine and its synthetic precursors.

A carotenoic acid was used to obtain a long-chain unsaturated lysophosphocholine. The carotenoid lysophosphocholine was synthesized by two methods. The first method resulted in mixtures of regioisomers for each step in the synthetic route.

Characterization of a beta-D-(1-->3)-glucan from the marine diatom Chaetoceros mülleri by high-resolution magic-angle spinning NMR spectroscopy on whole algal cells.

High-resolution magic-angle spinning (hr-MAS) NMR spectroscopy was used to record NMR spectra of a cell paste from the marine diatom Chaetoceros mülleri. This gave information on a cellular storage polysaccharide identified as a beta-D-(1-->3)-linked glucan, using hr-MAS one-dimensional 1H and 13C, two-dimensional 1H,1H-COSY and 13C,1H-correlation spectroscopy. The same structural information was deduced from the liquid state NMR data on the glucan extracted from C.

The charge delocalised beta,beta-carotene dication--preparation, structure elucidation by NMR and reactions with nucleophiles.

The reaction between beta,beta-carotene and BF3-etherates has been investigated, leading to structural elucidation of the blue product, formed in appropriate organic solvents, as a symmetrical charge delocalised dication (lambda(max) 985 nm at room temperature in CHCl3) with considerable stability. The reaction, monitored by EPR studies at -25 degrees C, occurred via free radical intermediates. A C40H56BF3 intermediate was captured by EIMS.

Proton magic angle spinning NMR reveals new features in photodynamically treated bacteria.

The bacterium Propionibacterium acnes is light-sensitive due to porphyrin-induced photosensitization. The light sensitivity increases with incubation of 5-aminolevulinic acid, ALA. For the first time, 1H magic angle spinning NMR spectroscopy is used to describe the photoinduced changes in the bacterium after ALA incubation.

Structure elucidation of polyene systems with extensive charge delocalization-carbocations from allylic carotenols.

[structure: see text] The structures of two diastereomeric cations, readily prepared from beta, beta-caroten-4-ol (1) by treatment with trifluoroacetic acid, have been determined by NIR and NMR spectroscopy, resulting in the complete structure elucidation of the most extensively delocalized carbocations so far described. Higher partial charge was observed toward the center of the polyene chain (larger filled red circles). Bond reversion occurs in the central region of the molecule.

Manganese ions as intracellular contrast agents: proton relaxation and calcium interactions in rat myocardium.

Paramagnetic manganese (Mn) ions (Mn(2+)) are taken up into cardiomyocytes where they are retained for hours. Mn content and relaxation parameters, T(1) and T(2), were measured in right plus left ventricular myocardium excised from isolated perfused rat hearts. In the experiments 5 min wash-in of MnCl(2) were followed by 15 min wash-out to remove extracellular (ec) Mn(2+) MnCl(2), 25 and 100 micro M, elevated tissue Mn content to six and 12 times the level of control (0 micro M MnCl(2)).

Analysis of immediate changes of water-soluble metabolites in alkali-burned rabbit cornea, aqueous humor and lens by high-resolution 1H-NMR spectroscopy.

Purpose: To investigate immediate changes in water-soluble metabolites of ocular tissue in alkali-burned eyes by using high-resolution 1H-NMR spectroscopy.

Methods: Adult New Zealand rabbit eyes were burned with 1 M NaOH for 1 min. Normal eyes were used as control.