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Syed Mashhood Ali*,Mamoru Koketsu,Fahmeena Asmat 대한화학회 2006 Bulletin of the Korean Chemical Society Vol.27 No.9
A detailed spectroscopic study (1H NMR, COSY, ROESY) of complexation of venlafaxine hydrochloride (VEN) with b-cyclodextrin (b-CD) was carried out in solution. The stoichiometry of the complex was determined to be 1 : 1 and penetration of aromatic ring into b-Cyclodextrin cavity was confirmed from primary rim side, with the help of ROESY spectral data. The structure of the venlafaxine hydrochloride-b-CD complex has been proposed. The association constant was determined to be 234 M-1.
Ali, Syed Mashhood,Koketsu, Mamoru,Asmat, Fahmeena Korean Chemical Society 2006 Bulletin of the Korean Chemical Society Vol.27 No.9
A detailed spectroscopic study ($^1H$ NMR, COSY, ROESY) of complexation of venlafaxine hydrochloride (VEN) with $\beta$-cyclodextrin ($\beta$--CD) was carried out in solution. The stoichiometry of the complex was determined to be 1 : 1 and penetration of aromatic ring into $\beta$-Cyclodextrin cavity was confirmed from primary rim side, with the help of ROESY spectral data. The structure of the venlafaxine hydrochloride-$\beta$-CD complex has been proposed. The association constant was determined to be 234 $M^{-1}$.
Shinde, Vijay Vilas,Jeong, Daham,Jung, Seunho THE KOREAN SOCIETY OF INDUSTRIAL AND ENGINEERING 2018 Journal of Industrial and Engineering Chemistry Vol.68 No.-
<P><B>Abstract</B></P> <P>Well-modified amino-appended β-cyclodextrin (AA-β-CD) with an amino group at the primary face of the β-CD was synthesized and used in the catalytic synthesis of chromeno pyrimido[1,2-b]indazol as supramolecular catalysts in water for the first time. AA-β-CD was characterized by FT-IR, NMR, MALDI-TOF mass spectrometry, and SEM analysis. A possible reaction mechanism featuring molecular complexation was suggested based on 2D NMR (ROESY) spectroscopy, FE-SEM, DSC, and FT-IR. Advantages such as operational simplicity, recyclability of the catalysts, and accessibility in aqueous medium render this protocol eco-friendly.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Amino-appended β-cyclodextrin (AA-β-CD) as a supramolecular organic base catalyst were synthesized. </LI> <LI> AA-β-CD catalyzed the synthesis of chromeno pyrimido[1,2-b]indazol derivatives. </LI> <LI> AA-β-CD as a catalyst can be easily recovered and reused. </LI> <LI> Reaction mechanism was elucidated extensively by spectroscopic analysis. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>
Shinde, Vijay Vilas,Jeong, Daham,Cho, Eunae,Jung, Seunho Elsevier 2018 Tetrahedron Vol.74 No.1
<P><B>Abstract</B></P> <P>Herein, two unit of β-cyclodextrin linked by thiomethylene bridge was synthesized and employed as a novel efficient supramolecular host for the synthesis of biologically active chromenones templates <I>via</I> three-component single-pot reaction. A possible reaction mechanism through molecular complexation is suggested based on 2D ROESY NMR spectroscopic analysis. Moreover, the catalyst could be easily recycled, while a 94% yield and 89% rate of catalyst recovery could be achieved after four cycles of catalyst recycling. Environmentally benign reaction conditions, excellent yields, and avoidance of organic solvent and conventional isolation as well as purification are the noteworthy credits of this developed protocol.</P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>
Vijay Vilas Shinde,정다함,정선호 한국공업화학회 2018 Journal of Industrial and Engineering Chemistry Vol.68 No.-
Well-modified amino-appended β-cyclodextrin (AA-β-CD) with an amino group at the primary face of the β-CD was synthesized and used in the catalytic synthesis of chromeno pyrimido[1,2-b]indazol as supramolecular catalysts in water for the first time. AA-β-CD was characterized by FT-IR, NMR, MALDI-TOF mass spectrometry, and SEM analysis. A possible reaction mechanism featuring molecular complexation was suggested based on 2D NMR (ROESY) spectroscopy, FE-SEM, DSC, and FT-IR. Advantages such as operational simplicity, recyclability of the catalysts, and accessibility in aqueous medium render this protocol eco-friendly.
Bo-Young Choe,Sang-Young Kim,우동철,Eun-Jung Bang,김상수,임향숙,최치봉 한국자기공명학회 2008 Journal of the Korean Magnetic Resonance Society Vol.12 No.1
To investigate the 3-bond connectivity of human brain metabolites by scalar coupling interaction through 2D-correlation spectroscopy (COSY) techniques using high field NMR spectroscopy. All NMR experiments were performed at 298K on Unity Inova 500 or 600 (Varian Inc.) equipped with a triple resonance probe head with z-shield gradient. Human brain metabolites were prepared with 10% D2O. Two dimensional 2D COSY spectra were acquired with 4096 complex data points in t2 and 128 or 256 increments in t1 dimension. The spectral width was 9615.4 Hz and solvent suppression was achieved using presaturation using low power irradiation of the water resonance during 2s of relaxation delay. NMR data were processed using VNMRJ (Varian Instrument) software and all the chemical shifts were referenced to the methyl resonance of N-acetyl aspartate (NAA) peak at 2.0 ppm. Total 10 metabolites such as N-acetyl aspartate (NAA), creatine (Cr), choline (Cho), glutamine (Gln), glutamate (Glu), myo-inositol (Ins), lactate (Lac), taurine (Tau), γ-aminobutyricacid (GABA), alanine (Ala) were included for major target metabolites. Symmetrical 2D-COSY spectra were successfully acquired. Total 14 COSY cross peaks were observed even though there were parallel/orthogonal noisy peaks induced by water suppression. Except for Cr, all of human brain metabolites produced COSY cross peaks. The spectra of NAA methyl proton at 2.02 ppm and Glu methylene proton (CH2(3)) at 2.11 ppm and Gln methylene proton (CH2(3)) at 2.14 ppm were overlapped in the similar resonance frequency between 2.00 ppm and 2.15 ppm. The present study demonstrated that in vitro 2D-COSY represented the 3-bond connectivity of human brain metabolites by scalar coupling interaction. This study could aid in better understanding the interactions between human brain metabolites in vivo 2D-COSY study. Also it would be helpful to determine the molecular stereochemistry in vivo by using two-dimensional MR spectroscopy
NMR Studies on Antitumor Drug Candidates, Berberine and Berberrubine
Jeon, Young-Wook,Jung, Jin-Won,Kang, Mi-ran,Chung, In-Kwon,Lee, Weon-tae Korean Chemical Society 2002 Bulletin of the Korean Chemical Society Vol.23 No.3
Berberine and berberrubine, which display antitumor activity, have also demonstrated distinct enzyme-poisoning activities by stabilizing topoisomerase Ⅱ-DNA cleavable complexes. The protoberberine berberrubine differs in chemical structure with berberine at only one position, however, it shows a prominent activity difference from berberine. Solution structures of berberine and berberrubine determined by NMR spectroscopy are similar, however, the minor structural rearrangement has been observed near 19 methoxy or hydroxyl group. We suggest that the DNA cleavage activities of topoisomerase Ⅱ poisons could be correlated with both chemical environments and minor structural change together with hydrophobicity of interacting side chains of drugs with DNA molecule.
Analysis of in vitro 2D-COSY on Human Brain Metabolites for Molecular Stereochemistry
Kim, Sang-Young,Woo, Dong-Cheol,Bang, Eun-Jung,Kim, Sang-Soo,Lim, Hyang-Sook,Choi, Chi-Bong,Choe, Bo-Young Korean Magnetic Resonance Society 2008 Journal of the Korean Magnetic Resonance Society Vol.12 No.1
To investigate the 3-bond connectivity of human brain metabolites by scalar coupling interaction through 2D-correlation spectroscopy (COSY) techniques using high field NMR spectroscopy. All NMR experiments were performed at 298K on Unity Inova 500 or 600 (Varian Inc.) equipped with a triple resonance probe head with z-shield gradient. Human brain metabolites were prepared with 10% $D_2O$. Two dimensional 2D COSY spectra were acquired with 4096 complex data points in $t_2$ and 128 or 256 increments in $t_1$ dimension. The spectral width was 9615.4 Hz and solvent suppression was achieved using presaturation using low power irradiation of the water resonance during 2s of relaxation delay. NMR data were processed using VNMRJ (Varian Instrument) software and all the chemical shifts were referenced to the methyl resonance of N-acetyl aspartate (NAA) peak at 2.0 ppm. Total 10 metabolites such as N-acetyl aspartate (NAA), creatine (Cr), choline (Cho), glutamine (Gln), glutamate (Glu), myo-inositol (Ins), lactate (Lac), taurine (Tau), ${\gamma}$-aminobutyricacid (GABA), alanine (Ala) were included for major target metabolites. Symmetrical 2D-COSY spectra were successfully acquired. Total 14 COSY cross peaks were observed even though there were parallel/orthogonal noisy peaks induced by water suppression. Except for Cr, all of human brain metabolites produced COSY cross peaks. The spectra of NAA methyl proton at 2.02 ppm and Glu methylene proton ($CH_2(3)$) at 2.11 ppm and Gln methylene proton ($CH_2(3)$) at 2.14 ppm were overlapped in the similar resonance frequency between 2.00 ppm and 2.15 ppm. The present study demonstrated that in vitro 2D-COSY represented the 3-bond connectivity of human brain metabolites by scalar coupling interaction. This study could aid in better understanding the interactions between human brain metabolites in vivo 2D-COSY study. Also it would be helpful to determine the molecular stereochemistry in vivo by using two-dimensional MR spectroscopy.