• YAKHAK HOEJI
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• v.35 no.4
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• pp.283-287
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• 1991

Seven derivatives of 2,3-alkyl substituted N-cyanoaziridine were stereoselectively prepared from alkyl substituted alkenes and cyanamide. NMR spectral property and conformation of N-cyanoaziridine were analysed. Protons(3.34 ppm) at 2,3 position of N-cyanoaziridines are significantly deshielded in case of cyclopentyl fused N-cyanoaziridine. These protons are getting more anisotropically shielded with increasing the fused carbocycle size of N-cyanoaziridine. Therefore chemical shift for these protons are upfield shifted to 2.80 ppm in case of cyclooctyl fused N-cyanoaziridine. Their ED$_{50}$ values aganist L$_{1210}$, cell in vitro were evaluated as 0.5~8.0 $\mu$g/ml. Conformation of carbocycle of fused N-cyanoaziridine is more important to their cytotoxicity than the increment of the strain energy of 3-membered ring.

• Bulletin of the Korean Chemical Society
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• v.8 no.6
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• pp.476-479
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• 1987

The macrocyclic nickel complex of the molecular formula[Ni($C_{32}H_{26}N_4$)] has been synthesized from the template condensation reaction between 1-benzoylacetone and o-phenylenediamine in the presence of nickel acetate. Protonation and deuterium exchange reactions of the demetallated macrocyclic ligand and the nickel complex have been carried out. The infrared, electronic and proton magnetic resonance spectral data of both compounds are compared and discussed; protonation of the macrocyclic ligand take place at the nitrogen atoms and all the amine protons undergo very rapid deuterium exchange while the methine protons undergo very slow exchange. On the other hand, protonation of the nickel complex occurs at the nitrogen atoms and only amine protons undergo rapid deuterium exchange. Protonation and deprotonation of the nickel complexes proceed reversibly.

• Bulletin of the Korean Chemical Society
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• v.21 no.11
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• pp.1077-1084
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• 2000

The dipolar effect of neighboring protons that are not directly bonded to the carbon of interest on coupled carbon-13 relaxation in a simple organic molecule has been studied by comparing the relaxation behaviors of labeled carbon-13 in $Br13CH_2COOH$ with those in $BrCH_213COOH.$ Various pulse sequences, such as coupled inversion recovery pulse sequence, J-negative and J-positive pulse sequence, and nonselective and selective proton ${\pi}pulse$ sequence, were employed to perform the required coupled spin relaxation experiments. To gain information on various spectral densities, including that of dipolar-CSA cross correlation, the experiments were performed on two different spectrometers, operating, respectively, at 50.31 and 125.51MHz for 13C. The magnitude of CH dipolar spectral densities for $BrCH_213COOH$ was found to be about 8% of those for $Br13CH_2COOH$, which means the effect due to the protons not directly bonded to the carbon of interest is small but not completely negligible.

• Progress in Medical Physics
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• v.28 no.4
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• pp.135-143
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• 2017

Chemical Exchange Saturation Transfer (CEST) imaging is a method to detect solutes based on the chemical exchange of mobile protons with water. The solute protons exchange with three different patterns, which are fast, slow, and intermediate rates. The CEST contrast can be obtained from the exchangeable protons, which are hydroxyl protons, amine protons, and amide protons. The CEST MR imaging is useful to evaluate tumors, strokes, and other diseases. The purpose of this study is to review the mathematical model for CEST imaging and for measurement of the chemical exchange rate, and to measure the chemical exchange rate using a 3T MRI system on several amino acids. We reviewed the mathematical models for the proton exchange. Several physical models are proposed to demonstrate a two-pool, three-pool, and four-pool models. The CEST signals are also evaluated by taking account of the exchange rate, pH and the saturation efficiency. Although researchers have used most commonly in the calculation of CEST asymmetry, a quantitative analysis is also developed by using Lorentzian fitting. The chemical exchange rate was measured in the phantoms made of asparagine (Asn), glutamate (Glu), ${\gamma}-aminobutyric$ acid (GABA), glycine (Gly), and myoinositol (MI). The experiment was performed at a 3T human MRI system with three different acidity conditions (pH 5.6, 6.2, and 7.4) at a concentration of 50 mM. To identify the chemical exchange rate, the "lsqcurvefit" built-in function in MATLAB was used to fit the pseudo-first exchange rate model. The pseudo-first exchange rate of Asn and Gly was increased with decreasing acidity. In the case of GABA, the largest result was observed at pH 6.2. For Glu, the results at pH 5.6 and 6.2 did not show a significant difference, and the results at pH 7.4 were almost zero. For MI, there was no significant difference at pH 5.6 or 7.4, however, the results at pH 6.2 were smaller than at the other pH values. For the experiment at 3T, we were only able to apply 1 s as the maximum saturation duration due to the limitations of the MRI system. The measurement of the chemical exchange rate was limited in a clinical 3T MRI system because of a hardware limitation.

• Analytical Science and Technology
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• v.18 no.1
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• pp.85-88
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• 2005

Antiphase character of cross peaks in long-range COSY is modulated by changing the fixed delay time and used to assign diastereotopic methylene protons on rigid systems which could produce unpredictable NOE phenomena because of complicate coupling spins.

• Investigative Magnetic Resonance Imaging
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• v.12 no.1
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• pp.8-19
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• 2008

Purpose : To investigate the 3-bond and spatial connectivity of human brain metabolites by scalar coupling and dipolar nuclear Overhauser effect/enhancement (NOE) interaction through 2D- correlation spectroscopy (COSY) and 2D- NOE spectroscopy (NOESY) techniques. Materials and Methods : All 2D experiments were performed on Bruker Avance 500 (11.8 T) with the zshield gradient triple resonance cryoprobe at 298 K. Human brain metabolites were prepared with 10% $D_2O$. Two-dimensional spectra with 2048 data points contains 320 free induction decay (FID) averaging. Repetition delay was 2 sec. The Top Spin 2.0 software was used for post-processing. Total 7 metabolites such as N-acetyl aspartate (NAA), creatine (Cr), choline (Cho), lutamine (Gln), glutamate (Glu), myo-inositol (Ins), and lactate (Lac) were included for major target metabolites. Results : Symmetrical 2D-COSY and 2D-NOESY pectra were successfully acquired: COSY cross peaks were observed in the only 1.0-4.5 ppm, however, NOESY cross peaks were observed in the 1.0-4.5 ppm and 7.9 ppm. From the result of the 2-D COSY data, cross peaks between the methyl protons ($CH_3$(3)) at 1.33 ppm and methine proton (CH(2)) at 4.11 ppm were observed in Lac. Cross peaks between the methylene protons (CH2(3,$H{\alpha}$)) at 2.50ppm and methylene protons ($CH_2$,(3,$H_B$)) at 2.70 ppm were observed in NAA. Cross peaks between the methine proton (CH(5)) at 3.27 ppm and the methine proton (CH(4,6)) at 3.59 ppm, between the methine proton (CH(1,3)) at 3.53 ppm and methine proton (CH(4,6)) at 3.59 ppm, and between the methine proton (CH(1,3)) at 3.53 ppm and methine proton (CH(2)) at 4.05 ppm were observed in Ins. From the result of 2-D NOESY data, cross peaks between the NH proton at 8.00 ppm and methyl protons ($CH_3$) were observed in NAA. Cross peaks between the methyl protons ($CH_3$(3)) at 1.33 ppm and methine proton (CH(2)) at 4.11 ppm were observed in Lac. Cross peaks between the methyl protons (CH3) at 3.03 ppm and methylene protons (CH2) at 3.93 ppm were observed in Cr. Cross peaks between the methylene protons ($CH_2$(3)) at 2.11 ppm and methylene protons ($CH_2$(4)) at 2.35 ppm, and between the methylene protons($CH_2$ (3)) at 2.11 ppm and methine proton (CH(2)) at 3.76 ppm were observed in Glu. Cross peaks between the methylene protons (CH2 (3)) at 2.14 ppm and methine proton (CH(2)) at 3.79 ppm were observed in Gln. Cross peaks between the methine proton (CH(5)) at 3.27 ppm and the methine proton (CH(4,6)) at 3.59 ppm, and between the methine proton (CH(1,3)) at 3.53 ppm and methine proton (CH(2)) at 4.05 ppm were observed in Ins. Conclusion : The present study demonstrated that in vitro 2D-COSY and NOESY represented the 3-bond and spatial connectivity of human brain metabolites by scalar coupling and dipolar NOE interaction. This study could aid in better understanding the interactions between human brain metabolites in vivo 2DCOSY study.

• Journal of the Korean Chemical Society
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• v.33 no.2
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• pp.149-155
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• 1989

1H-nmr chemical shifts and lineshapes of amino-protons of thioacetamide in n-alcohols were determined. The chemical shifts are discussed by the Reichardt's solvent polarity parameter, $E_T(30)$. The following relationship between ${delta}_{obs}\;and\;E_T(30)$ was obtained, ${\delta}_{obs}=a{\cdot}E_T(30)＋b{\cdot}(E_T(30))_2$ where a is a characteristic constant for the protons of thioacetamide in n-alcohol solutions and b is a constant for the solute(TA)-solvent (n-alcohols) interactions. The barrier of the hindered rotation about the N-C(S) bond in TA was obtained by analysis of the lineshape of the amino-protons in TA. The behavior of the hindered rotation as well as chemical shifts of the amino-protons in TA has been found to be closely related to the $E_T(30)$ of n-alcohols.

• Journal of The Korean Astronomical Society
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• v.37 no.5
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• pp.427-431
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• 2004

We use simulations of large-scale structure formation to study the build-up of magnetic fields (MFs) in the intergalactic medium. Our basic assumption is that cosmological MFs grow in a magnetohy-drodynamical (MHD) amplification process driven by structure formation out of a magnetic seed field present at high redshift. This approach is motivated by previous simulations of the MFs in galaxy clusters which, under the same hypothesis that we adopt here, succeeded in reproducing Faraday rotation measurements (RMs) in clusters of galaxies. Our ACDM initial conditions for the dark matter density fluctuations have been statistically constrained by the observed large-scale density field within a sphere of 110 Mpc around the Milky Way, based on the IRAS 1.2-Jy all-sky redshift survey. As a result, the positions and masses of prominent galaxy clusters in our simulation coincide closely with their real counterparts in the Local Universe. We find excellent agreement between RMs of our simulated galaxy clusters and observational data. The improved numerical resolution of our simulations compared to previous work also allows us to study the MF in large-scale filaments, sheets and voids. By tracing the propagation of ultra high energy (UHE) protons in the simulated MF we construct full-sky maps of expected deflection angles of protons with arrival energies $E = 10^{20}\;eV$ and $4 {\times} 10^{19}\;eV$, respectively. Accounting only for the structures within 110 Mpc, we find that strong deflections are only produced if UHE protons cross galaxy clusters. The total area on the sky covered by these structures is however very small. Over still larger distances, multiple crossings of sheets and filaments may give rise to noticeable deflections over a significant fraction of the sky; the exact amount and angular distribution depends on the model adopted for the magnetic seed field. Based on our results we argue that over a large fraction of the sky the deflections are likely to remain smaller than the present experimental angular sensitivity. Therefore, we conclude that forthcoming air shower experiments should be able to locate sources of UHE protons and shed more light on the nature of cosmological MFs.

• Nuclear Engineering and Technology
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• v.52 no.7
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• pp.1545-1556
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• 2020

Recently, the International Commission on Radiological Protection (ICRP) has developed the Mesh-type Reference Computational Phantoms (MRCPs) for adult male and female to overcome the limitations of the current Voxel-type Reference Computational Phantoms (VRCPs) described in ICRP Publication 110 due to the limited voxel resolutions and the nature of voxel geometry. In our previous study, the MRCPs were used to calculate the dose coefficients (DCs) for idealized external exposures of photons and electrons. The present study is an extension of the previous study to include three additional particles (i.e., neutrons, protons, and helium ions) into the DC library by conducting Monte Carlo radiation transport simulations with the Geant4 code. The calculated MRCP DCs were compared with the reference DCs of ICRP Publication 116 which are based on the VRCPs, to appreciate the impact of the new reference phantoms on the DC values. We found that the MRCP DCs of organ/tissue doses and effective doses were generally similar to the ICRP-116 DCs for neutrons, whereas there were significant DC differences up to several orders of magnitude for protons and helium ions due mainly to the improved representation of the detailed anatomical structures in the MRCPs over the VRCPs.

• Nuclear Engineering and Technology
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• v.45 no.1
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• pp.81-88
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• 2013

Neutron spectrum analyses of spallation neutrons are conducted in the accelerator-driven system (ADS) facility at the Kyoto University Critical Assembly (KUCA). High-energy protons (100 MeV) obtained from the fixed field alternating gradient accelerator are injected onto a tungsten target, whereby the spallation neutrons are generated. For neutronic characteristics of spallation neutrons, the reaction rates and the continuous energy distribution of spallation neutrons are measured by the foil activation method and by an organic liquid scintillator, respectively. Numerical calculations are executed by MCNPX with JENDL/HE-2007 and ENDF/B-VI libraries to evaluate the reaction rates of activation foils (bismuth and indium) set at the target and the continuous energy distribution of spallation neutrons set in front of the target. For the reaction rates by the foil activation method, the C/E values between the experiments and the calculations are found around a relative difference of 10%, except for some reactions. For continuous energy distribution by the organic liquid scintillator, the spallation neutrons are observed up to 45 MeV. From these results, the neutron spectrum information on the spallation neutrons generated at the target are attained successfully in injecting 100 MeV protons onto the tungsten target.