• Bulletin of the Korean Chemical Society
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• 제4권2호
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• pp.79-83
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• 1983

The structure of thiamphenicol, one of the congeners of chloramphenicol which is a well-known antibiotic, has been determined by single crystal x-ray diffraction techniques. The crystal structure was determined using diffractometer data obtained by the $2{\theta}:{\omega}$ scan technique with $MoK{\alpha}$ radiation from a crystal having space group symmetry $P2_{1}2_{1}2_{1}$, and unit cell parameters a = 5.779, b = 15.292 and c = 17.322 ${\AA}$ . The structure was solved by direct methods and refined by least squares to an R = 0.070 for the 2116 reflections. The overall V-shaped conformation of thiamphenicol revealed in this study is consistent with those from the crystallographic studies and the proposed models from the theoretical and nmr studies of chloramphenicol. However there is no intramolecular hydrogen bond and the propanediol moiety is fully extended in the thiamphenicol molecule, while the crystal structures of chloramphenicol show the existence of the hydrogen bond between the two hydroxyl groups of the propanediol moiety forming an acyclic ring. All of the thiamphenicol molecules in the crystal are linked by a threedimensional hydrogen bonding network.

• Bulletin of the Korean Chemical Society
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• 제22권1호
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• pp.63-67
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• 2001

The photophysical properties and the singlet oxygen generation efficiency of tetrathiarubyrin have been investigated to elucidate the possibility of its use as a photodynamic therapy (PDT) photosensitizer by steady-state and time-resolved spectroscopic methods. The observed photophysical properties were affected by various molecular aspects, such as extended ${\pi}conjugation$, structural distortion, and internal heavy atom. The steady-state electronic absorption spectrum was red-shifted due to the extended $\pi-conjugation$, and the spin orbital coupling was enhanced by the structural distortion and the internal heavy atom effect. As a result of the enhanced spin orbital coupling, the triplet quantum yield increased to 0.90 $\pm$ 0.10 and the triplet state lifetime was shortened to 7.0 $\pm$ 1.2 ${\mu}s$. Since the triplet state decays at a relatively faster rate, the efficiency of the oxygen quenching of the triplet state decreases. The singlet oxygen quantum yield was estimated to be 0.52 $\pm$ 0.02, which is somewhat lower than expected. On the other hand, the efficiency of singlet oxygen generation during the oxygen quenching of triplet state, $f{\Delta}^T$, is near unity. Such high efficiency of singlet oxygen generation can be explained by the following two possible factors: The hydrogen bonding of ethanol which impedes the deactivation pathway of the charge transfer complex with oxygen to the ground state, the less probability of the aggregation formation.

• Bulletin of the Korean Chemical Society
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• 제16권9호
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• pp.864-869
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• 1995

Investigation of the structures of the gangliosides has proven to be very important in the understanding of their biological roles such as regulation of differentiation and growth of cells. We used nuclear magnetic resonance spectros-copy in order to investigate the structure of GA1. In order to do this, the assignment of spectra is a prerequisite. Since GA1 does not have polar sialic acid, the spectral overlap is severe. In order to solve this problem, we use 2D NMR spectroscopy and heteronuclear 1H/13C correlated spectroscopy in this study. Here, we report the complete assignment of the proton and the carbon spectra of the GA1 in DMSO-d6-D20 (98:2, v/v). These assignments will be useful for interpreting 1H and 13C NMR data from uncharacterized oligosaccharides and for determining the linkage position, the number of sugar rings, and the sequence of new ganglioside. Amide proton in ring Ⅲ shows many interring nOes and has intramolecular hydrogen bonding. This appears to be an important factor in tertiary folding of GA1. Based on this assignment, determination of three dimensional structure of GA1 will be carried out. Studies on the conformational properties of GA1 may lead to a better understanding of the molecular basis of its functions.

• 약학회지
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• 제21권3호
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• pp.146-158
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• 1977

N$_{1}$-cyclohexyl-$N_{2}$-(o-chlorobenzal) imino thiourea, $C_{14}$H$_{18}$N$_{3}$SCI, crystallizes in $C_{2}$/c, with a=19.68, b=7.74, c=20.42$\AA$, ${\beta}$=$92.$8^{\circ}$ and eight formula units in the unit cell. The structure was solved by the study of Patterson sections, calculated from three-dimensional film data, and was refined by block-diagonal least-squares methods to R=0.16 based on 1288 independent intensity data. The rest atoms of N$_{1}$-cyclohexyl-$_{2}$-(o-chlorobenzal) imino thiourea molecule excluding cyclohexan ring and chlorine atoms approximately lie on a plane. A pair of molecules related by the symmetry centers are connected directly with the N-H.......S hydrogen bonds. Apart from the hydrogen bonding system the structure is held together by the van der Waals forces.

• Archives of Pharmacal Research
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• 제8권3호
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• pp.99-107
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• 1985

The interaction of reduced riboflavin 2', 3', 4', 5'-tetrabutyrate with salicylic acid, aspirin, and salicylamide has been spectroscopically investigated to determine the binding mechanism. Hydrogen-1 and carbon-13 unclear magnetic resonance, infrared, and absoption spectra were measured in chloform-d and chloroform. The association of the reduced riboflavin with salicylic acid derivatives is different from that osidizd one. Salicylic acid and the reduced riboflavin form a cyclic hydrogen bounded complex through the imino (3-N, 5-N) protons and the carbonyl (2-C, 4-C) oxygens of the isolloxazine ring of the latter, and the carboxylic hydroxyl proton and carbonyl oxygen of the former. Aspirin and the reduced riboflavin form a complex by the same mode as salicylic acid. Salicylamide forms a cyclic hydrogen bonded complex with the reduced riboflavin through the imino (3-N, 5-N) protons and the carbonyl (2-C, 4-C) oxygens of the isoalloxazine ring, and the amino proton and the carbonyl oxygen of salic aylmide. It appears that both the oxidized and reduced form of riboflavin are associated with salicylic acid derivatives.

• 분석과학
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• 제20권5호
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• pp.448-451
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• 2007

A new bis(dicyclohexylammonium) chromate dihydrate complex, $[(C_6H_{11})_2NH_2]_2[CrO_4]{\cdot}2H_2O$, (I), has been synthesized and its structure analyzed by FT-IR, EDS, elemental analysis, ICP-AES, and single crystal X-ray diffraction methods. The Cr(VI) complex (I) is tetragonal system, I${\bar{4}}$2d space group with a = 12.5196(1), b = 12.5196(1), c = $17.3796(3){\AA}$, a = ${\beta}$ = ${\gamma}$ = $90^{\circ}$, V = $2724.09(6){\AA}^3$, Z = 4. The crystal structure of complex (I) consists of tetrahedral chromate $[CrO_4]^{2-}$ anion, two organic dicyclohexylammonium $[(C_6H_{11})_2NH_2]^+$ cations and two lattice water molecules. The chromate anion and protonated dicyclohexylammonium cation is mainly constructed through the ionic bond. The cyclohexylammonium rings of the dicyclohexylammonium cation take the chair form and vertical configuration with each other. The N-H${\cdot}$O and O-H${\cdot}$O hydrogen bond networks between the $N_{dicyclohexylammonium}$, $O_{water}$ and $O_{chromate}$ atom lead to self-assembled molecular conformation and stabilize the crystal structure.

• FOCUS: LIFE SCIENCE
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• 제1호
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• pp.4.1-4.15
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• 2024

The Avantor® ACE® UltraCore series encompasses High Performance Liquid Chromatography (HPLC) and Ultra High Performance Liquid Chromatography (UHPLC) columns designed to deliver high throughput and high-efficiency ultra-fast separations. Utilizing ultra-inert solid-core silica particles with monodisperse particle distribution, these columns combine the high efficiency of UHPLC with the operability of HPLC instrumentation, yielding lower backpressure and high-resolution separations suitable for a broad spectrum of analytes. The Avantor® ACE® UltraCore range includes three primary product types: • UltraCore BIO: Designed for large biomolecules (≥5 kDa), these columns offer exceptional performance in separating biologically derived compounds. • UltraCore: Ideal for standard small organic molecules, providing rapid separations for both synthetic and natural mixtures. • UltraCore Super: Equipped with encapsulated bonding technology for small organic molecules in extreme pH conditions, optimal for high pH buffer requirements. The Avantor® ACE® UltraCore columns present a versatile and high-efficiency solution for chromatographic separation needs, accommodating a wide range of molecular sizes and providing enhanced resolution and reduced analysis time. Their adaptability to both HPLC and UHPLC systems, combined with the advantages of solid-core technology, makes them an invaluable tool in analytical and preparative chromatography.

• 대한화학회지
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• 제46권3호
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• pp.179-186
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• 2002

$TiO_2$(110) 표면에서 물의 OH 결합 활성화가 어떤지 전자적 메카니즘에 의해 이루어지는 extended Hiickel 방법을 통해 알아보았다. 물분자는 $3a_1$오비탈의 시그마 상호작용 겨로가로 5배위 $Ti^{4+}$원자바로위에 수직으로 흡착한다. 이 결합구조에서는 물분자의 H원자가 $TiO_2$의 2배위 bridging $O^{2-}(O_b)$원자와 너무 멀리 떨어져 있으므로 OH 결합 해리를 촉진시키는 수소결합 상호 작용을 할 수 없으므로 물분자를 $O_b$ 원자쪽으로 기울여 수소결합이 형성되도록 한다. 이 경우 $O_b$ P 오비탈로부터 흡착 물분자의 LUMO $2b_1$반 결합성 오비탈로 전자밀도의 이동이 일어나고 또 물의 $3a_1$오비탈(약한 결합성)로부터 $Ti^{4+} 3d_{z2}$오비탈로 전자밀도의 이동이 일어남으로써 물의 OH 결합이 상당히 약화됨을 확인할 수 있었고 그 결과 OH와 H로 해리할 것이라는 해석이 가능하다.

• 한국산학기술학회논문지
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• 제19권7호
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• pp.95-104
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• 2018

이성질체의 형태는 수용액 상태에서 종종 안정성과 반응성 등의 기본상태 뿐만 아니라 사슬성장 및 접힘 과정으로 인하여 형태형성에 영향을 주기 때문에 올리고펩티드의 형태를 이해하는 것이 중요하다. 본 논문에서는 L-알라닌(LA), 글리신(G) 5량체 모델의 무수 및 수화물(수화율; h/1) 상태의 구조와 에너지를 4가지 형태이성질체 (베타-확장형;= t-/t+, $PP_{II}$형; g-/t+, $PP_{II}$-유사형; g-/g+ 및 알파-나선형; g-/g-)에 대하여 B3LYP/6-31G(d,p)를 이용하여 양자화학계산(QCC) 방법으로 분석하였다. 구조최적화는 밀도함수 이론(DFT)으로써 B3LYP를 사용하였으며, 기본설정(Basic set)으로는 6-31G(d,p)를 이용하였다. 이미노 양성자(NH)를 갖는 LA와 G에서 베타-확장형, $PP_{II}$-유사형, 알파-나선형의 3가지 형태가 얻어졌으며, 대부분 물 분자가 $PP_{II}$-유사형과 알파-나선형에서는 CO-HN 분자 내 수소결합 사이에 주로 삽입되었고, 베타-확장형은 CO기에 부착되었다. 또한, LA와 G에서 $PP_{II}$-유사형 형태이성질체가 무수 및 수화물 상태에서 가장 안정적이었으며, $PP_{II}$ 형태이성질체는 얻어지지 않았다. LA에 대한 결과는 알라닌 올리고펩티드의 안정적인 형태가 주로 $PP_{II}$라고 보고한 다른 연구의 실험적 및 이론적인 결과와는 상이했다. 올리고펩티드 형태이성질체의 생성패턴과 안정성이 CO-HN의 분자 내 수소결합의 존재 여부 또는 출발 아미노산 내 $NH_2$기의 존재 여부에 강한 영향을 받는 것을 알 수 있었다.

• 농약과학회지
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• 제14권3호
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• pp.183-190
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• 2010

수용체 접근 방법으로 새로운 제초성 물질을 탐색하기 위하여 acetyl-CoA carboxylase(PDB code: 3K8X)에 대한 2-(4-(6-chloro-2-benzoxazolyl)oxy)phenoxy-N-phenylpropionamide 유도체(1-38)의 분자도킹으로부터 기질분자와 수용체 사이의 상호작용을 정량적으로 검토하였다. 대부분의 기질분자들은 ACCase의 반응점내 아미노산 잔기들(Ala1627 및 Ile1735) 사이에 2개의 수소결합이 생성되었다. 그러나 $R_1$=Acetyl 지환체(6 및 P9)와 같은 기질분자들은 나머지 잔기(Gly1998)를 포함하는 3개의 아미노산 잔기내 수소결합 주게들과 기질분자의 수소결합 받게들 사이에 3개의 수소결합이 생성되었다. 그러므로 수소결합 특성들에 기인한 기질분자들의 ACCase에 대한 저해활성 요소들은 제초성 물질을 최적화하는데 적용될 수 있을것이다.