• 한국생물물리학회:학술대회논문집
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• 한국생물물리학회 1997년도 학술발표회
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• pp.42-42
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• 1997

Local conformation of helical peptides in TFE solution are studied by NMR spectroscopy. One is a helix containing proline and the other is its alanine derivative in which alanine is substituted for the proline. Chemical shift and temperature coefficient In NMR spectroscopy can be used preliminarily to determine secondary structure in proteins and peptides.(omitted)

• Bulletin of the Korean Chemical Society
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• 제12권2호
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• pp.207-210
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• 1991

Ultraviolet spectra of 5-and 6-uracilyl compounds which contain conjugated double bonds were obtained and their characteristic phenomena were examined. 5-Formyluracil and 6-methyl-5-formyluracil showed bathochromic shifts which should be expected from a conjugated carbonyl compound. 6-Formyluracil did not show any shift in absorbing wavelength. 5-and 6-uracilylacrylic acid derivatives, on the other hand, showed absorption at similar wavelengths, indicating the presence of a hexatriene chromophore. The ratio of ${\Delta}ν/J$ in nuclear magnetic resonance spectra of those compounds decreased drastically as the acrylic acids or esters were converted into amides.

• Bulletin of the Korean Chemical Society
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• 제22권2호
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• pp.210-212
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• 2001

The predissociating resonances are treated for the SH molecule by quantal method. The isolated resonances (N'=0, v' = 0-6) are predicted to be highly Lorentzian. The widths and positions of the isolated resonances are computed as functions of v'. The magnitudes and signs of the widths and the shifts as functions of v' are discussed in terms of the distance of the resonance from the crossing points between the bound state (A 2Σ+ ) and the repulsive states ( 4Σ- , 2Σ- and 4Π).

• Bulletin of the Korean Chemical Society
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• 제5권6호
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• pp.226-230
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• 1984

LIS's of cis and trans-methyl-2-phenylcyclopropanecarboxylate, cis and trans-t-butyl-2-phenylcyclopropanecarboxylate, cis and trans-N,N-dimethylcyclopropanecarboxamide, trans-2-phenylcyclopropyl methyl ketone and trans-2-phenylcyclopropyl t-butyl ketone have been studied. The LIS's hold the McConnell-Robertson relation and are mainly influenced by the steric effect. LIS's of trans isomers are larger than those of cis isomers. In trans isomers, the LIS's decrease in the following order: methyl ketone > methyl ester > N,N-dimethyl amide > t-butyl ketone${\sim}$t-butyl ester.

• 대한화학회지
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• 제30권2호
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• pp.195-200
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• 1986

${\beta}$-diketones, ${\beta}$-thioxoketones and ${\beta}$-dithioketones류의 tautomeric forms (6${\pi}$ 전자계)의 1,5-H shift에 관해서 MNDO 방법으로 전이상태 구조를 결정하고, 활성화 에너지 장벽에 미치는 구조적 안정성을 분석하였다. 그 결과 1전자항 ${\Delta}( 2\sum\limits^{occ}{\varepsilon}_i)^{\neq}$ 이 증가할수록 활성화 장벽이 큼을 알았다. 또한 말단 헤테로원자의 하전분리가 클수록 바닥상태 분자의 안정성이 크며, 활성화 에너지 장벽$({\Delta}E^{\neq})$이 크다.

• Bulletin of the Korean Chemical Society
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• 제30권4호
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• pp.803-809
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• 2009

Notable blue shifts of the ν2 $C{\equiv}N$ stretching, $_{v4}$ C-C stretching and $_{v8}$ CCN deformation bands of $CD_3CN$ are observed upon solvation of $InCl_3$, resulting from the donor-acceptor interaction. The Raman spectrum in the $_{v2}$ region shows further details; at least two new bands emerge on the blue side of the $_{v2}$ band of free $CD_3CN$, whose relative intensities vary with concentration, suggesting that there exist at least two different cationic species in the solution. The strong hydrogen bonds formed between the methyl group and ${InCl_4}^-$ result in a large band appearing on the red side of the ν1 $CD_3$ symmetric stretching band. The solvation number of $InCl_3$, determined from the Raman intensities of the $C{\equiv}N$ stretching bands for free and coordinated $CD_3CN$, increases from $\sim$1.5 to $\sim$1.8 with decreasing concentration.

• 한국자기공명학회논문지
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• 제13권2호
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• pp.143-153
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• 2009

Luteinizing Hormone Releasing Hormone (LHRH) is composed of 10 amino acids, and is best known as a neurotransmitter. Because of the 80% homology in animals, much more concerns have focused on the substances that have similar functions or can control LHRH. Ni, Cu-LHRH complexes were synthesized. The degree of complexation was monitored by $^1H,\;^{13}C$-NMR chemical shifts, and final products were identified by ESI-Mass spectrum. Solution-state structure determination of Ni-LHRH complex was accomplished by using NMR results and NMR-based distance geometry (DG). Interproton distances from nuclear Overhauser effect spectroscopy (NOESY) were utilized for the molecular structure determination. Results were compared with previous structures obtained from energy minimization and other spectroscopic methods. Structure obtained in this study has a cyclic conformation which is similar to that of energy minimized, and exhibits a specific a-helical turn with residue numbers (2~7) out of 10 amino acids. Comparison of chemical shifts and EPR studies of Ni, Cu-LHRH complexes exhibit that Ni-LHRH complex has same binding sites with the 4-coordination mode as in Zn-LHRH complex.

• Bulletin of the Korean Chemical Society
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• 제10권6호
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• pp.591-595
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• 1989

The$^{13}C$ NMR shifts of a series of para-substituted 9-aryl-tricyclo$[3.3.1.0^{2,8}]$non-9-yl and 8-aryl-tetracyclo$[3.2.1.0^{2,7}.0^{4,6}]$-oct-8-yl cations were measured in $FSO_3H/SO_2ClF \;at\; -90^{\circ}C\; or\; -70^{\circ}C$ in order to examine whether the ${\rho}^{c+}$ values can be used to explain the mechanism for the stabilization of the geometrically rigid cyclopropylcarbinyl cations. Plots of the ${\Delta}{\delta}^{c+}$ shifts against ${\sigma}^{c+}$ reveal excellent linear correlation. The tricyclononyl systems yield a ${\rho}^{c+}$ value of -4.95 with a correlation coefficient r = 0.9948. The tetracyclo-octanyl systems give a ${\rho}^{c+}$ value of -6.39 with r = 0.9943. A fair parallelism exists between the results of $^{19}F$ nmr studies and the change of ${\rho}^{c+}$ values in these cations. Accordingly, the present study established that the ${\rho}^{c+}$ value can be used as a mearsure of the geometric influence for the charge delocalization in cyclopropylcarbinyl cations.

• Bulletin of the Korean Chemical Society
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• 제12권2호
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• pp.193-196
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• 1991

The $^{13}C-NMR$ shifts of a series of para-substituted $8-aryl-tricyclo[3.2.1.0^{2,7}]oct-8-yl$ and $9-aryl-tricyclo[3.3.1.0^{2,8}]-non-9-yl$ cations were measured in $FSO_3H/SO_2ClF\ at\-90^{\circ}$ in order to examine whether the ${\rho}^{C^+}$ values can be used as a measure of the geometric influence on the charge delocalization resulting from ${\rho}$ conjugation in rigid tricyclopropylcarbinyl cations. Plot of the ${\Delta}{\delta}^{C+} shifts against the ${\sigma}^{C+}$ constants revealed excellent linear correlation. The 8-aryl tricyclooctyl systems yielded a ${\rho}^{C+}$ value of -5.00 with r = 0.9962. Previous investigation of the 9-aryl-tricyclononyl systems gave a correlation coefficient of r = 0.9948 with a slope of ${\rho}^{C+}$ = -4.95. A fair parallelism exists between the results of $^{19}F-NMR $ studies and the change of ${\rho}^{C+}$ value in these cations. Consequently, it is established that the ${\rho}^{C+}$ value can be used to explain the mechanism of charge stabilization of the rigid cyclopropylcarbinyl cation such as tricyclo $[3.2.1.0^{2,7}]oct-8-yl$ cation.

• 한국자기공명학회논문지
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• 제25권2호
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• pp.24-32
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• 2021

Two new sesterterpenes, including a known sesterterpene, were isolated from the marine sponge Haliclona sp. collected in the Gageo island, Korea. One of the new sesterterpenes (1) was an unusual compound possessing a spiroketal moiety and the other (2) represented a four ring-fused skeleton. The planar structure of compound 1 was identical to gombaspiroketals A and B isolated from the marine sponge Clathria gombawuiensis, but the configuration for the two chiral centers was different each other. On the other hand, the skeletal structure of compound 2 was similar to that of phorone A isolated from Phorbas sp. and a compound from C. gombawuiensis, except for one configuration at C-8. However, in comparing the ¹H and ¹³C NMR spectral data, the proton and carbon chemical shifts for the three compounds were almost consistent. The NOESY spectrum revealed that the C-8 configuration of 2 was reversed to that of the two reported compounds. The configuration for compound 2 was supported by quantum mechanical calculation for the carbon chemical shifts and DP4+ probability for the protons and carbons of 2.