Sebatian hidroksi-eter-POo
(80% hasil) disintesis melalui pembukaan gelang oksirana minyak sawit olein terepoksida
(EPOo
) secara alkoholisis. Hasil optimum pembukaan gelang oksirana (99.2%) dicapai dengan menggunakan asid
sulfurik 3% v/bt pada suhu tindak balas yang tinggi (80o
C) selama 30 minit masa tindak balas. Spektrum resonan
magnetik nukleus-proton (1
H-NMR) hidroksi-eter-POo
telah menunjukkan kehadiran puncak proton pada karbon eter
(3.2, 3.5 ppm) dan proton pada kumpulan hidroksil (4.8 ppm). Spektrum resonan magnetik nukleus-karbon (13C-NMR)
hidroksi-eter-POo
telah menunjukkan kehadiran puncak karbon yang terikat dengan kumpulan hidroksil (75 ppm) dan
karbon pada karbonil kumpulan eter (72 ppm). Kelikatan kinematik hidroksi-eter-POo
adalah 234.4 cSt (40o
C) dan 28.1
cSt (100o
C) dengan indeks kelikatan 156.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
Sebatian poliol minyak sawit olein (di-hidroksi-POo) (70% hasil) disintesis melalui pembukaan gelang oksirana minyak sawit olein terepoksida (EPOo) secara hidrolisis selanjar dan berkelompok. Hasil optimum pembukaan gelang oksirana (97.2%) bagi kedua-dua tindak balas selama 90 min (tindak balas selanjar) dan 75 min (tindak balas berkelompok) dengan menggunakan mangkin asid perklorik 3% v/wt. Spektrum transformasi Fourier inframerah (FTIR) di-hidroksi-POo menunjukkan kehadiran puncak lebar getaran regangan kumpulan hidroksil pada nombor gelombang 3429 cm-1, menunjukkan sebatian poliol telah berjaya dihasilkan. Spektrum resonan magnetik nukleus-karbon (13C-NMR) di-hidroksi-POo telah menunjukkan kehadiran puncak karbon yang terikat dengan kumpulan hidroksil (74.5 ppm). Spektrum resonan magnetik nukleus-proton (1H-NMR) di-hidroksi-POo telah menunjukkan kehadiran puncak proton yang terikat pada karbon poliol (3.4 ppm) dan proton pada kumpulan hidroksil (4.6 ppm). Kelikatan kinematik produk poliol (nilai hidroksil sebanyak 110.7 mgKOH/g minyak) adalah 1435.2 cSt (40oC) dan 55.2 cSt (100oC) dengan indeks kelikatan 78.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
In the planned research work, the nucleophilic substitution reaction of 1-[(E)-3-phenyl-2-propenyl]piperazine (1) was carried out with different sulfonyl chlorides (2a-g) at pH 9-10 to synthesize its different N-sulfonated derivatives (3a-g). The structures of the synthesized compounds were characterized by their proton-nuclear magnetic resonance (1H-NMR), carbon-nuclear magnetic resonance (13C-NMR) and Infra Red (IR) spectral data, along with CHN analysis. The inhibition potential of the synthesized molecules was ascertained against two bacterial pathogenic strains i.e. Bacillus subtilis and Escherichia coli. It was inferred from the results that some of the compounds were very suitable inhibitors of these bacterial strains. Moreover, their cytotoxicity was also profiled and it was outcome that most of these molecules possessed moderate cytotoxicity.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
Present work aimed to synthesize some unique bi-heterocyclic benzamides as lead compounds for the in vitro inhibition of urease enzyme, followed by in silico studies. These targeted benzamides were synthesized in good yields through a multi-step protocol and their structures were confirmed by IR, 1H NMR, 13C NMR, EI-MS and elemental analysis. The in vitro screening results showed that most of the ligands exhibited good inhibitory potentials against the urease. Chemo-informatics analysis envisaged that all these compounds obeyed the Lipinski's rule. Molecular docking results showed that 7h exhibited good binding energy value (-8.40 kcal/mol) and was bound within the active region of urease enzyme. From the present investigation, it was inferred that some of these potent urease inhibitors might serve as novel templates in drug designing.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
A new heterocyclic coupling agent has been produced from the reaction of maleic anhydride and p-aminophenol, namely N-(4-hydroxylpheneyl)maleimide. The coupling agent underwent azo coupling reaction with aromatic amine, which is p-aminophenol to produce a new heterocyclic azo pigment. The pigment was then subjected to solubility, hiding power and light fastness test. Fourier Transform Infrared Spectroscopy (FTIR), Ultraviolet/Visible (UV/Vis) Spectroscopy, and Nuclear Magnetic Resonance Spectroscopy (1H-NMR, 13C-NMR) were used to obtain the characteristics and structural features of the pigment.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
Organostannum(IV) complexes derived from dicarboxylic acids have been successfully synthesised from triphenylstannum(IV) hydroxide (Ph3SnOH). The complexes were obtained by refluxing Ph3SnOH and the respective dicarboxylic acids (malonic, succinic, glutaric and adipic acids) using a Dean and Stark apparatus in the appropriate solvent. The free ligands and complexes were characterised by C, Hand Sn elemental analysis and spectroscopic methods such as infrared and nuclear magnetic resonance (1H, 13C NMR). Structure determination of triphenylstannum(IV) succinate, 2, showed that each dicarboxylate anion was bonded monodentatically to two triphenylstannum(IV) moieties. The geometry surrounding each stannum atom is close to a tetrahedron. Spectroscopic data obtained for all complexes were found to be similar and thus it may be concluded that all complexes have the same structure as 2.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
The data in this article provide information on spectroscopic and theoretical data for p-chlorocalix[4]arene when combined with selected drugs, such as paracetamol, ibuprofen, and cetirizine. The present spectroscopic data are generated from Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance (1H NMR and 13C NMR), and Ultraviolet-Visible spectroscopy (UV-Vis) as the key tools for molecular characterization. The measurement of the optimization energy, interaction energy, and the band gap energy between the molecules was calculated by Gaussian 09 software. It is interesting to note that of the three titled drugs identified, p-chlorocalix[4]arene showed the highest interaction energy with paracetamol, followed by ibuprofen and cetirizine.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
Titanium dioxide (TiO2) is added in sunscreens due to its ability to absorb ultraviolet (UV) light. However, upon irradiation of UV light, reactive oxygen species particularly hydroxyl radical which can damage human skin will be generated. In this study, lignin/TiO2 composites were employed to quench the hydroxyl radicals generated by the TiO2. The lignin was extracted from oil palm empty fruit bunch (OPEFB) via kraft and soda pulping processes. The kraft lignin composite was labelled as KL/TiO2 whereas the soda lignin composite was labelled as SL/TiO2. The lignins and the composites were characterized by FTIR, UV spectroscopy, 13C NMR, SEM, EDX, and XRD. The relative hydroxyl radical production of composites and TiO2 were compared through photo-oxidation of coumarin to 7-hydroxycoumarin as a test medium. The effect of types and amounts of lignin used were studied. The KL/TiO2 composite showed the least radical production due to higher phenolic hydroxyl content of kraft lignin. The activity of the hydroxyl radicals will be quenched when it abstract hydrogen atoms from the phenolic hydroxyl groups.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
Six new Pd(II) and Ni(II) metal complexes of N, O-bidentate (L1, L2) and ONNO-tetradentate (L3) Schiff base ligands have been synthesized. The compounds were characterized via various physicochemical and spectroscopic techniques namely elemental analysis (CHN), FT-IR, 1H and 13C NMR as well as magnetic susceptibility measurement. All complexes showed diamagnetism indicating that they are square planar complexes. Catalytic performance of Pd(L1)2 and Pd(L2)2 were investigated for Heck cross-coupling reaction under optimum operating parameters, monitored using GC-FID for 6 h of reaction time in inert conditions. High catalytic activities of up to 90% were observed in the presence of triethylamine as base and DMA as solvent at 100oC with 1 mmol% catalyst loading. The mechanism of catalyzed Heck reaction is proposed to go through a series of conversion of Pd(0)/Pd(II).
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
The heterocyclic chalcone containing thiophene ring 1-(4-chlorophenyl)-3-(2-thienyl)prop-2-en-1-one, C13H9ClOS was synthesized and investigated using experimental techniques such as nuclear magnetic resonance (1H and 13C NMR), Fourier transform infrared spectroscopy (FTIR) at room temperature, differential scanning calorimeter (DSC) from room temperature to 500K and Raman scattering at the temperature range 10-413K in order to study its structure and vibrational properties as well as stability and possible phase transition. Density functional theory (DFT) calculations were performed to determine the vibrational spectrum viewing to improve the knowledge of the material properties. A reasonable agreement was observed between theoretical and experimental Raman spectrum taken at 10K since anharmonic effects of the molecular motion is reduced at low temperatures, leading to a more comprehensive assignment of the vibrational modes. Increasing the temperature up to 393K, was observed the typical phonon anharmonicity behavior associated to changes in the Raman line intensities, line-widths and red-shift, in special in the external mode region, whereas the internal modes region remains almost unchanged due its strong chemical bonds. Furthermore, C13H9ClOS goes to melting phase transition in the temperature range 393-403K and then sublimates in the temperature range 403-413K. This is denounced by the disappearance of the external modes and the absence of internal modes in the Raman spectra, in accordance with DSC curve. The enthalpy (ΔH) obtained from the integration of the endothermic peak in DSC curve centered at 397K is founded to be 121.5J/g.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
General phytochemical screening of the leaves of Saurauia roxburghii (Actinidiaceae) revealed the presence of alkaloids, flavonoids, glycosides, O-glycosides, terpenoids, carbohydrates, steroids, reducing sugar, tannins, phlobatannins and saponin are present in this plant whereas cardiac glycosides are absent. Two steroid compounds were isolated from the n-hexane extract of the leaves from S. roxburghii. Based on the spectral evidence IR, 1H-NMR and 13C-NMR, structures were determined to be stigmasterol (1) and β-sitosterol (2) This is the first report so far of occurrence and details spectroscopic description of these compounds from S. roxburghii.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
Novel derivatives of flurbiprofen 1-18 including flurbiprofen hydrazide 1, substituted aroyl hydrazides 2-9, 2-mercapto oxadiazole derivative 10, phenacyl substituted 2-mercapto oxadiazole derivatives 11-15, and benzyl substituted 2-mercapto oxadiazole derivatives 16-18 were synthesized and characterized by EI-MS, 1H and 13C NMR spectroscopic techniques. All derivatives 1-18 were screened for α-amylase inhibitory activity and demonstrated a varying degree of potential ranging from IC50 = 1.04 ± 0.3 to 2.41 ± 0.09 µM as compared to the standard acarbose (IC50 = 0.9 ± 0.04 µM). Out of eighteen compounds, derivatives 2 (IC50 = 1.69 ± 0.1 µM), 3 (IC50 = 1.04 ± 0.3 µM), 9 (IC50 = 1.25 ± 1.05 µM), and 13 (IC50 = 1.6 ± 0.18 µM) found to be excellent inhibitors while rest of the compounds demonstrated comparable inhibition potential. A limited structure-activity relationship (SAR) was established by looking at the varying structural features of the library. In addition to that, in silico study was conducted to understand the binding interactions of the compounds (ligands) with the active site of α-amylase enzyme.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
In the current research work, different N-(substituted-phenyl)-4-{(4-[(E)-3-phenyl-2-propenyl]-1-piperazinyl}butanamides have been synthesized according to the protocol described in scheme 1. The synthesis was initiated by reacting various substituted anilines (1a-e) with 4-chlorobutanoyl chloride (2) in aqueous basic medium to give various electrophiles, 4-chloro-N-(substituted-phenyl)butanamides (3a-e). These electrophiles were then coupled with 1-[(E)-3-phenyl-2-propenyl]piperazine (4) in polar aprotic medium to attain the targeted N-(substituted-phenyl)-4-{(4-[(E)-3-phenyl-2-propenyl]-1-piperazinyl}butanamides (5a-e). The structures of all derivatives were identified and characterized by proton-nuclear magnetic resonance (1H NMR), carbon-nuclear magnetic resonance (13C NMR) and Infra-Red (IR) spectral data along with CHN analysis. The in vitro inhibitory potential of these butanamides was evaluated against Mushroom tyrosinase, whereby all compounds were found to be biologically active. Among them, 5b exhibited highest inhibitory potential with IC50 value of 0.013 ± 0.001 µM. The same compound 5b was also assayed through in vivo approach, and it was explored that it significantly reduced the pigments in zebrafish. The in silico studies were also in agreement with aforesaid results. Moreover, these molecules were profiled for their cytotoxicity through hemolytic activity, and it was found that except 5e, all other compounds showed minimal toxicity. The compound 5a also exhibited comparable results. Hence, some of these compounds might be worthy candidates for the formulation and development of depigmentation drugs with minimum side effects.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
Ionic liquids (ILs) based surfactants have been emerged as attractive alternatives to the conventional surfactants owing to their tailor-made and eco-friendly properties. Therefore, present study described the synthesis of nine new fatty amino acids based IL surfactants utilizing lauroyl sarcosinate anion and pyrrolidinium, imidazolium, pyridinium, piperidinium, morpholinium and cholinium cations for the first time. The synthesized surface active lauroyl sarcosinate ionic liquids (SALSILs) were characterized by 1H NMR, 13C NMR and TGA. Next, the surface tension and critical micellar concentrations were determined and compared with the surface properties of ILs based surfactants. Further, the toxicity and biodegradability of the synthesized SALSIILs were evaluated to confirm their safe and efficient process applications. The studies revealed that three out of nine synthesized SALSILs containing pyridinium cation have showed strong activity towards the tested microbial growth. The remaining six SALSILs met the biocompatible measures demonstrating moderate to low activity depends on the tested microbes. The alicyclic SALSILs containing morpholinium and piperidinium cations have demonstrated 100% biodegradation after 28 days of the test period. Overall, it is believed that the synthesized SALSILs could effectively replace the conventional surfactants in a wide variety of applications.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
A novel bimetallic double thiocyanate-bridged ruthenium and tungsten metal complex containing bipyridyl and dithiolene co-ligands was synthesized and the behavior of the complex as a dye-sensitizer for a photoelectrochemical (PEG) cell for a direct water splitting reaction was investigated. The ligands and metal complexes were characterized on the basis of elemental analysis as well as uv-Vis, Fourier transform infrared ( Pim) and nuclear magnetic resonance (11I and 13C NMR) spectroscopy. Cyclic voltammetry of the bimetallic complex showed multiple redox couples, in which half potentials E 112 at 0 .625 , 0.05 and 0.61 V were assigned as the formal redox processes of Ru(III)IRu(II) reduction, W(IV)IW(V) and W(V)IW(VI) oxidations, respectively. Photocurrent measurements were performed in homogeneous system and TiO2 was used as the photoanode for photocurrent measurements. Current density generated by the bimetallic complex was higher than that of N3 commercial dye which suggested that the bimetallic complex donated more electrons to the semiconductor.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
The structural investigation of synthesized compounds can be carried out by various spectroscopic techniques. It is an important prospect in order to elucidate the structure of the desired products before being further utilized. The preparation of new p-nitro stilbene Schiff base derivatives as an electrochemical DNA potential spacer was synthesized using (E)-4-(4-nitrostyryl)aniline from Heck reaction with aldehydes in ethanolic solution. The data presented here in this article contains FTIR, UV-Vis and 1H and 13C NMR of (E)-4-(4-nitrostyryl)aniline and nitrostyryl aniline derivatives.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
A new curcumin derivative, i.e., (1E,4Z,6E)-5-chloro-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one (chlorocurcumin), was prepared starting with the natural compound curcumin. The newly synthesized compound was characterized by elemental analysis and spectral studies (IR, ¹H-NMR and 13C-NMR). The corrosion inhibition of mild steel in 1 M HCl by chlorocurcumin has been studied using potentiodynamic polarization (PDP) measurements and electrochemical impedance spectroscopy (EIS). The inhibition efficiency increases with the concentration of the inhibitor but decreases with increases in temperature. The potentiodynamic polarization reveals that chlorocurcumin is a mixed-type inhibitor. The kinetic parameters for mild steel corrosion were determined and discussed.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
Dihydropyrimidones 1-37 were synthesized via a 'one-pot' three component reaction according to well-known Biginelli reaction by utilizing Cu(NO3)2·3H2O as catalyst, and screened for their in vitro β-glucuronidase inhibitory activity. It is worth mentioning that amongst the active molecules, compounds 8 (IC50=28.16±.056μM), 9 (IC50=18.16±0.41μM), 10 (IC50=22.14±0.43μM), 13 (IC50=34.16±0.65μM), 14 (IC50=17.60±0.35μM), 15 (IC50=15.19±0.30μM), 16 (IC50=27.16±0.48μM), 17 (IC50=48.16±1.06μM), 22 (IC50=40.16±0.85μM), 23 (IC50=44.16±0.86μM), 24 (IC50=47.16±0.92μM), 25 (IC50=18.19±0.34μM), 26 (IC50=33.14±0.68μM), 27 (IC50=44.16±0.94μM), 28 (IC50=24.16±0.50μM), 29 (IC50=34.24±0.47μM), 31 (IC50=14.11±0.21μM) and 32 (IC50=9.38±0.15μM) found to be more potent than the standard d-saccharic acid 1,4-lactone (IC50=48.4±1.25μM). Molecular docking study was conducted to establish the structure-activity relationship (SAR) which demonstrated that a number of structural features of dihydropyrimidone derivatives were involved to exhibit the inhibitory potential. All compounds were characterized by spectroscopic techniques such as (1)H, (13)C NMR, EIMS and HREI-MS.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
DFT and G4 results reveal that cations display the following trends in imparting its positive charge to acrylonitrile; H⁺ > Li⁺ > Na⁺ > K⁺ for group I and Be²⁺ > Mg²⁺ > Ca²⁺ for group II. Solvation by water molecules and interaction with cation make the cyano bond more polarized and exhibits ketene-imine character. Bond order in nitrile-cation complexes has been predicted based on the s character of the covalent bond orbitals. Mulliken, CHELPG, and NPA charges are in good agreement in predicting positive charge buildup and GIAO nuclear deshileding on C1. G4 enthalpies show that Mg²⁺ is more strongly bound to acrylonitrile than to acetonitrile by 3 kcal mol⁻¹, and the proton affinity of the former is higher by 0.8 kcal mol⁻¹. G4 enthalpies of reductions support prior experimental observation that metalated conjugated nitriles show enhanced reactivity toward weak nucleophiles to afford Michael addition products.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy
A phytochemical investigation on the ethyl acetate soluble fraction of Lonicera quinquelocularis (whole plant) led to the first time isolation of one new phthalate; bis(7-acetoxy-2-ethyl-5-methylheptyl) phthalate (3) and two new benzoates; neopentyl-4-ethoxy-3, 5-bis (3-methyl-2-butenyl benzoate (4) and neopentyl-4-hydroxy-3, 5-bis (3-methyl-2-butenyl benzoate (5) along with two known compounds bis (2-ethylhexyl phthalate (1) and dioctyl phthalate (2). Their structures were established on the basis of spectroscopic analysis and by comparison with available data in the literature. All the compounds (1-5) were tested for their acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitory activities in dose dependent manner. The IC50 (50% inhibitory effect) values of compounds 3 and 5 against AChE were 1.65 and 3.43 µM while the values obtained against BChE were 5.98 and 9.84 µM respectively. Compounds 2 and 4 showed weak inhibition profile.
Matched MeSH terms: Carbon-13 Magnetic Resonance Spectroscopy