Search results for "Benzoate"

showing 10 items of 173 documents

Renal outcomes and blood pressure patterns in diabetic and nondiabetic individuals at high cardiovascular risk

2021

Background Diabetes and hypertension are risk factors for renal and cardiovascular outcomes. Data on the association of achieved blood pressure (BP) with renal outcomes in patients with and without diabetes are sparse. We investigated the association of achieved SBP, DBP with renal outcomes and urinary albumin excretion (UAE) in people with vascular disease. Methods In this pooled analysis, we assessed renal outcome data from high-risk patients aged 55 years or older with a history of cardiovascular disease, 70% of whom had hypertension, randomized to The Ongoing Telmisartan Alone and in Combination with Ramipril Global Endpoint Trial and to Telmisartan Randomized Assessment Study in ACE In…

Ramiprilmedicine.medical_specialtyPhysiologyRenal functionAngiotensin-Converting Enzyme InhibitorsBlood Pressure030204 cardiovascular system & hematologyBenzoates03 medical and health scienceschemistry.chemical_compound0302 clinical medicineRisk FactorsInternal medicineDiabetes mellitusDiabetes MellitusInternal MedicinemedicineHumans030212 general & internal medicineCreatininebusiness.industryHazard ratioMiddle Agedmedicine.diseasechemistryCardiovascular DiseasesHeart Disease Risk FactorsHypertensionAlbuminuriaMicroalbuminuriamedicine.symptomTelmisartanCardiology and Cardiovascular Medicinebusinessmedicine.drugJournal of Hypertension
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Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods

2015

The promiscuous activity of the enzyme o-succinylbenzoate synthase (OSBS) from the actinobacteria Amycolatopsis is investigated by means of QM/MM methods, using both density functional theory and semiempirical Hamiltonians. This enzyme catalyzes not only the dehydration of 2-succinyl-6R-hydroxy-2,4-cyclohexadiene-1R-carboxylate but also catalyzes racemization of different acylamino acids, with N-succinyl-R-phenylglycine being the best substrate. We investigated the molecular mechanisms for both reactions exploring the potential energy surface. Then, molecular dynamics simulations were performed to obtain the free energy profiles and the averaged interaction energies of enzymatic residues wi…

Reaction mechanismStereochemistrypromiscuous activityMolecular Dynamics SimulationQM/MMMolecular dynamicsComputational chemistryCatalytic DomainActinomycetalesMaterials ChemistryAmino AcidsCarbon-Carbon LyasesPhysical and Theoretical ChemistryenzymeseRacemizationQM/MM methodbiologyChemistryEnolase superfamilySubstrate (chemistry)Surfaces Coatings and FilmsPotential energy surfaceBiocatalysisbiology.proteinQuantum TheoryThermodynamicsEnzyme promiscuityo-succinylbenzoate synthase
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ChemInform Abstract: Photochemical Functionalization of Allyl Benzoates by C-H Insertion.

2013

The photoreactivity of allyl benzoates, containing an electron-rich double bond, has been explored by irradiation at 305 nm in different solvents. Solvent addition products arising from an insertion of the alpha H–C bonds of THF, dioxane, and i-PrOH to the allylic double bond was realized. The observed reactivity depended on reaction conditions and substitution pattern of the substrate. A DFT study on this unusual reaction was performed allowing the formulation of two mechanistic pathways.

SolventReaction conditionschemistry.chemical_classificationAllylic rearrangementDouble bondchemistrySubstrate (chemistry)Surface modificationReactivity (chemistry)General MedicinePhotochemistryBenzoatesChemInform
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Untersuchungen zurFriesschen Verschiebung von Estern derortho- undpara-Methoxybenzoes�ure

1979

TheFries rearrangement of different methoxy benzoates has been investigated. Frompara-methoxy benzoates the corresponding hydroxy-4′-methoxy benzophenones could be obtained in good yields by treatment withLewis acids (especially TiCl4) in nitromethane at 20°C (4-hydroxy derivatives) or without solvent at 120°C (2-hydroxy derivatives). Under the same conditions only demethylation occurs withortho-methoxy benzoates leading to the corresponding salicylates. Small amounts of hydroxy-2′-methoxy benzophenones were obtained by treatment with polyphosphoric acid.

Solventchemistry.chemical_compoundNitromethaneFries rearrangementChemistryOrganic chemistryGeneral ChemistryBenzoatesDemethylationMonatshefte f�r Chemie
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CCDC 618136: Experimental Crystal Structure Determination

2006

Related Article: M.A.Gonzalez, M.J.Gil-Gimeno, A.J.Blake|2006|Acta Crystallogr.,Sect.E:Struct.Rep.Online|62|o3346|doi:10.1107/S1600536806026705

Space GroupCrystallography(4R5R9R10R)-713-Abietadien-18-yl p-bromobenzoateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 931507: Experimental Crystal Structure Determination

2013

Related Article: Liana Orola, Inese Sarcevica, Artis Kons, Andris Actins, Mikelis V. Veidis|2014|J.Mol.Struct.|1056|63|doi:10.1016/j.molstruc.2013.10.010

Space GroupCrystallography(6-Bromo-3-(ethoxycarbonyl)-5-hydroxy-1-methyl-2-((phenylsulfanyl)methyl)-1H-indol-4-yl)-NN-dimethylmethanaminium 25-dihydroxybenzoateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 931510: Experimental Crystal Structure Determination

2013

Related Article: Liana Orola, Inese Sarcevica, Artis Kons, Andris Actins, Mikelis V. Veidis|2014|J.Mol.Struct.|1056|63|doi:10.1016/j.molstruc.2013.10.010

Space GroupCrystallography(6-Bromo-3-(ethoxycarbonyl)-5-hydroxy-1-methyl-2-((phenylsulfanyl)methyl)-1H-indol-4-yl)-NN-dimethylmethanaminium 2-hydroxybenzoate chloroform solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 922098: Experimental Crystal Structure Determination

2017

Related Article: Agnieszka Skotnicka, Erkki Kolehmainen, Przemysław Czeleń, Arto Valkonen, Ryszard Gawinecki|2013|Int.J.Mol.Sci.|14|4444|doi:10.3390/ijms14034444

Space GroupCrystallography2-(13-Benzoxazol-2-yl)-1-(4-methylphenyl)vinyl 4-methylbenzoateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1901899: Experimental Crystal Structure Determination

2023

Related Article: Antti J. Neuvonen, Dimitris Noutsias, Filip Topić, Kari Rissanen, Tamás Földes, Imre Pápai, Petri M. Pihko|2019|J.Org.Chem.|84|15009|doi:10.1021/acs.joc.9b01980

Space GroupCrystallography2-[({2-[2-({[35-bis(trifluoromethyl)phenyl]carbamoyl}amino)-4-(trifluoromethyl)phenoxy]-23-dihydro-1H-inden-1-yl}carbamothioyl)amino]-NN-dimethylcyclohexan-1-aminium 26-bis(trifluoromethyl)benzoate toluene solvate hemihydrateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2153376: Experimental Crystal Structure Determination

2022

Related Article: María Vicent-Morales, María Esteve-Rochina, Joaquín Calbo, Enrique Ortí, Iñigo J. Vitórica-Yrezábal, Guillermo Mínguez Espallargas|2022|J.Am.Chem.Soc.|144|9074|doi:10.1021/jacs.2c01957

Space GroupCrystallography4-{2-[45-bis(4-carboxyphenyl)-13-dithiol-1-ium-2-yl]-5-(4-carboxyphenyl)-2H-13-dithiol-4-yl}benzoate radical diethyl ether solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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