• Journal of the Korean Chemical Society
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• v.53 no.1
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• pp.7-16
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• 2009

The global minimum structures of the benzene-water, Bz-$H_2O$ and benzene-water cation complex, [Bz-$H_2O]^+$ have been investigated using ab initio and density functional theory(DFT) with very large basis sets. The highest levels of theory employed in this study are B3LYP/cc-pVQZ for geometry optimization and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ for binding energy. The harmonic vibrational frequencies and IR intensities are also determined at the various levels of theory to confirm whether the structure of water complex is affected by the presence of benzene. The binding energies of Bz-$H_2O$ (N-1) structure are predicted to be 3.92 kcal/mol ($D_e$) and 3.11 kcal/mol ($D_0$) after the zero-point vibrational energy correction at the MP2/cc-pVQZ//B3LYP/cc-pVQZ level of theory. The binding energies of [Bz-$H_2O]^+$ (C-1) structure are predicted to be 9.06 kcal/mol for $D_e$ and 7.82 kcal/mol for $D_0$ at the same level of theory.

• Proceedings of the Korean Society of Applied Pharmacology
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• 1998.11a
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• pp.186-186
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• 1998

Persicaria lapathifolia Gray (Polygonaceae) is a common weed in Korea. This plant and other Persicaria species including P. orientale and P. pubescens have been used as an analgesic and stomachic as well as for the treatment of rheumatoid arthritis and malaria. During the screening program of plant extracts, MeOH extract of P. scabrum showed anticomplement activity and the MeOH extract was partitioned with hexane, chloroform, ethyl acetate, and buthanol. EtOAc fraction showed strong activity and activity guided separation yielded eight flavonoids. Two known galloylated and a novel ferulloylated flavonoid glycosides showed strong anticomplement activity. Other flavonoid glycosides, kaempferol 3-O-${\alpha}$-$\sub$L/-arabinopyranoside, kaempferol 3-O-${\beta}$-$\sub$D/-glucopyranoside, kaempferol 3-O-${\beta}$-$\sub$D/-galactopyranoside, quercetin 3-O-${\alpha}$-$\sub$L/-arabinopyranoside, quercetin 3-O-${\beta}$-$\sub$D/-glucopyranoside, quercetin O-${\beta}$-$\sub$D/-galactopyranoside did not showed anicomplement activity.

• The Journal of Korean Obstetrics and Gynecology
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• v.21 no.4
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• pp.139-149
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• 2008

Purpose: The purpose of this study was to examine the relationships between variety pregnancy related factors and postpartum BMI change. Methods: Analyzing the BMI of 125 postpartum women in oriental medical hospital of O O university from March, 2008 to May, 2008. Age, pregnancy period. type of delivery, parity, pregravida(PG) BMI, weight and BMI gain during pregnancy, gestational maximum(GMx) BMI were recorded. BMI also checked on each postpartum 7days(P7d), 14days(P14d), 90days(P90d), And we distinguished into Sasang Constitution by QSCC II. Results: The following results were obtained: 1. Age. pregnancy period were not correlated to postpartum BMI change. 2. PG BMI were lower in normal delivery group than caesarean delivery group. 3. PG BMI was lower in primipara group than multipara group. Weight and BMI gain during pregnancy. P90d BMI were lower in multipara group. 4. PG, GMx, P7d, P14d, P90d BMI were significally high in Taeumin. 5. PG BMI were correlated to GMx, P7d, P14d, P90d BMI. 6. Weight and BMI gain during pregnancy were correlated to GMx BMI and P7d, P14d, P90d BMI, BMI loss. Conclusion: This results suggested that weight and BMI gain during pregnancy have the best relationship with postpartum weight change.

• Journal of Magnetics
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• v.17 no.3
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• pp.163-167
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• 2012

The effects on the ferromagnetism of the O or Zn defect in Cu-doped ZnO with the concentration of 2.77-8.33% have been investigated by the first-principles calculations. The Cu doping in ZnO was calculated to be a kind of p-type ferromagnetic half-metals. When the Zn vacancy exists in Cu-doped ZnO, the Cu magnetic moment increases, while for the O vacancy it is reduced. It is noticeable that the ferromagnetic state was originated from the hybridized O(2p)-Cu(3d)-O(2p) chain formed through the p-d coupling. The carrier-mediated ferromagnetism by nitrogen or fluorine does not depend on their concentration.

• Bulletin of the Korean Chemical Society
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• v.28 no.11
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• pp.2003-2008
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• 2007

The aminolysis of diphenyl thiophosphinic chloride (2) with substituted anilines in acetonitrile at 55.0 oC is investigated kinetically. Kinetic results yield large Hammett ρX (ρnuc = ?3.97) and Bronsted βX (βnuc = 1.40) values. A concerted mechanism involving a partial frontside nucleophilic attack through a hydrogen-bonded, four-center type transition state is proposed on the basis of the primary normal kinetic isotope effects (kH/kD = 1.0-1.1) with deuterated aniline (XC6H4ND2) nucleophiles. The natural bond order charges on P and the degrees of distortion of 42 compounds: chlorophosphates [(R1O)(R2O)P(=O)Cl], chlorothiophosphates [(R1O)(R2O)P(=S)Cl], phosphonochloridates [(R1O)R2P(=O)Cl], phosphonochlorothioates [(R1O)R2P(=S)Cl], chlorophosphinates [R1R2P(=O)Cl], and chlorothiophosphinates [R1R2P(=S)Cl] are calculated at the B3LYP/ 6-311+G(d,p) level in the gas phase.

• Bulletin of the Korean Chemical Society
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• v.28 no.11
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• pp.2009-2014
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• 2007

The aminolysis of diphenyl thiophosphinic chloride (2) with substituted anilines in acetonitrile at 55.0 oC is investigated kinetically. Kinetic results yield large Hammett ρX (ρnuc = ?3.97) and Bronsted βX (βnuc = 1.40) values. A concerted mechanism involving a partial frontside nucleophilic attack through a hydrogen-bonded, four-center type transition state is proposed on the basis of the primary normal kinetic isotope effects (kH/kD = 1.0-1.1) with deuterated aniline (XC6H4ND2) nucleophiles. The natural bond order charges on P and the degrees of distortion of 42 compounds: chlorophosphates [(R1O)(R2O)P(=O)Cl], chlorothiophosphates [(R1O)(R2O)P(=S)Cl], phosphonochloridates [(R1O)R2P(=O)Cl], phosphonochlorothioates [(R1O)R2P(=S)Cl], chlorophosphinates [R1R2P(=O)Cl], and chlorothiophosphinates [R1R2P(=S)Cl] are calculated at the B3LYP/ 6-311+G(d,p) level in the gas phase.

• Archives of Pharmacal Research
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• v.9 no.4
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• pp.229-232
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• 1986

Three inexpensive oxidation reagents, namely pyridinium chlorochromate, chromium trioxide-dipyridine and nicotinium dichromate were utilized for oxidation of carbohydrates in 78-92% yield. Hydration could be eliminated in the oxidation of pentopyranosides and hexopyranosides, while pentofuranosides had a tendency to be easily hydrated during the oxidation. In the carbon-13 n. m. r. study, the carbonyl function resulted from the oxidation affected on the chemical shifts of $\alpha$- and $\beta$-carbons of methyl 3. 4-O-isopropylidene-$\beta$-D-arabinopyranosid-2-ulose (8) and 1,2 : 4, 5-di-O-isopropylidene-$\beta$-D-erythro-2, 3-hexodiulo-2, 6-pyranose (10) to slightly down fields (0.7-2.6 p. p. m.) compared with the chemical shifts before oxidation. While the carbonyl groups of 1. 2-O-isopropylidene-5-O-ethyloxycarbonyl-$\alpha$-D-erythro-pentofuran-3-ulose (4) and methyl 3, 5-0-isopropylidene-$\alpha$-D-threo-pentofuranosid-2-ulose (6) pushed the $\alpha$-carbons to up fields (3, 2-18.3 p. p. m. However, the order of signals on the spectra before and after oxidation remained unaltered.

• Journal of the Korean Society of Food Science and Nutrition
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• v.22 no.3
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• pp.313-316
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• 1993

The structures of dioscin(1) and saponin P-d(2), isolated from the subterranean part of Allium fistulosum, were determined as diosgenin 3-O-$\alpha$-L-rhamnopyranosyl (1longrightarrow2)-[$\alpha$-L-rhamnopyranosyl (1longrightarrow4)]-$\beta$-D-glucopyranoside (1, ) and diosgenin 3-O-$\alpha$-L-rhamnopyranosyl (1longrightarrow4)-$\alpha$-L-rhamnopyranosyl(1longrightarrow4)［$\alpha$-L-rhamno-pyranosyl (1longrightarrow2)]-$\beta$-D-glucopyranoside (2) by spectroscopic and chemical degradational methods. The prosa-pogenin(4), which was provided on partial hydrolysis of 2, was not reported in previous literature.

• Journal of Life Science
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• v.28 no.5
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• pp.509-516
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• 2018

Five phenolic compounds were isolated from the ethyl acetate fraction of leaves from Stewartia koreana, and their nitric-oxide (NO) inhibitory activities were measured to identify the major active constituents responsible for the efficacy of the extract against inflammatory reactions. These five compounds were quercetin (1), quercitrin (2), hyperin (3), quercetin-3-O-(6"-O-galloyl)-${\beta}$-D-galactopyranoside (4), and kaempferol 3-O-[2",6"-di-O-(trans-p-coumaroyl)]-${\beta}$-D-glucopyranoside (5). Among the separated compounds in the EtOAc fraction, compounds 4 and 5 were isolated for the first time, and no study has yet reported their anti-inflammatory effects. The compounds were identified by spectroscopic analysis, and the isolated compounds showed significant NO inhibitory effects in lipopolysaccharide (LPS)-stimulated RAW 264.7 cells. Compound 5 showed the most potent inhibitory effect (63.35% inhibition) against LPS-induced NO production compared to that of compound 1 (17.17%), compound 2 (5.0%), compound 3 (3.92%), and compound 4 (6.32%) at $10{\mu}g/ml$ concentration. NO production was inhibited by suppressing the protein expression of inducible nitric-oxide synthase in LPS-stimulated RAW 264.7 macrophages. These results indicate that kaempferol 3-O-[2",6"-di-O-(trans-p-coumaroyl)]-${\beta}$-D-glucopyranoside might be the major active compound responsible for the anti-inflammatory effects of S. koreana.

• Natural Product Sciences
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• v.18 no.4
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• pp.273-278
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• 2012

Further phytochemical investigation on the whole plant of Thyrsanthera suborbicularis, collected in Cambodia, led to kaempferol (1), vitexin (2), apigenin-7-O-neohesperidoside (3), chrysoeriol-7-O-${\beta}$-D-glucopyranoside (4), isorhamnetin 3-O-rutinoside (5), kaempferol-3-O-[${\alpha}$-L-rhamnopyranosyl-(13)-${\alpha}$-L-rhamnopyranosyl-(16)-${\beta}$-D-galactopyranoside (6), kaempferol-3-O-${\alpha}$-L-rhamnopyranosyl(12)-O-[${\alpha}$-L-rhamnopyranosyl (16)]-${\beta}$-D-glucopyranoside (7), kaempferol-3-O-[6"-O-(E)-p-coumaroyl]-${\beta}$-D-glucopyranoside (8), kaempferol-3-O-[6"-O-(E)-p-coumaroyl]-${\beta}$-D-galactopyranoside (9), and amentoflavone (10). All the structures were confirmed by the interpretation of NMR (1D and 2D) and MS data, and comparison with the published values. Of the isolated compounds 1 - 10, compounds 8 and 10 displayed the inhibitory activity against NO production in LPS-induced Raw 264.7 cells with $IC_{50}$ values, 3.56 and $15.73{\mu}M$, respectively.