Day: January 5, 2023

A comparison and chemometric analysis of several molecular mechanics force fields and parameter sets applied to carbohydrates was written by Perez, Serge;Imberty, Anne;Engelsen, Soren B.;Gruza, Jan;Mazeau, Karim;Jimenez-Barbero, Jesus;Poveda, Ana;Espinosa, Juan-Felix;Van Eyck, Bouke P.;Johnson, Glenn;French, Alfred D.;Kouwijzer, Marie Louise C. E.;Grootenuis, Peter D. J.;Bernardi, Anna;Raimondi, Laura;Senderowitz, Hanoch;Durier, Viviane;Vergoten, Gerard;Rasmussen, Kjeld. And the article was included in Carbohydrate Research in 1998.Quality Control of (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate This article mentions the following:

Carbohydrates are thought to be especially difficult to model because of their highly polar functionality, their flexibility, and their differences in electronic arrangements that occur during conformational and configurational changes, such as the anomeric, exo-anomeric and gauche effects. These issues have been addressed in recent years, yielding several contributions to set up some relevant parameterizations that would account for these specific features of carbohydrates. Within the framework of a workshop involving the participation of 11 research groups active in the field, several commonly used mol. mechanics force fields and special carbohydrate parameter sets have been considered. The application of 20 force fields and/or sets of parameters to a series of seven test cases provided a fairly general picture of the potentiality of these parameter sets for giving a consistent image of structure and energy of carbohydrate mols. The results derived from a chemometric anal. (principal component anal., PCA) give a global view of the performances of the force fields and parameter sets for carbohydrates. The present anal. (i) provides an identification of the parameter sets which differ from the bulk, (ii) helps to establish the relationship that exists between the different parameter sets, (iii) provides indications for selecting different parameter sets to explore the force field dependency (or the lack of thereof) of a given mol. modeling study. Through the PCA, we have created a force field landscape on which the different force fields are related to each other on a relative scale. New carbohydrate force fields can easily be inserted into this landscape (PCA model) and related to the performance of existing force fields. In the experiment, the researchers used many compounds, for example, (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7Quality Control of (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate).

(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7) belongs to tetrahydropyran derivatives. Tetrahydropyrans are also used as important solvents, as chemical intermediate and as monomer for ring-opening polymerization. There is large number of marine macrolide natural products that contain tetrahydropyran and tetrahydrofuran ring together. For instance, goniodomin A (actin targeting polyether), prorocentrolide (toxin halistatins), and percentotoxineQuality Control of (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate

Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Heterotricyclic Himbacine Analogs as Potent, Orally Active Thrombin Receptor (Protease Activated Receptor-1) Antagonists was written by Chelliah, Mariappan V.;Chackalamannil, Samuel;Xia, Yan;Eagen, Keith;Clasby, Martin C.;Gao, Xiaobang;Greenlee, William;Ahn, Ho-Sam;Agans-Fantuzzi, Jacqueline;Boykow, George;Hsieh, Yunsheng;Bryant, Matthew;Palamanda, Jairam;Chan, Tze-Ming;Hesk, David;Chintala, Madhu. And the article was included in Journal of Medicinal Chemistry in 2007.Reference of 13417-49-7 This article mentions the following:

Pursuing our earlier efforts in the himbacine-based thrombin receptor antagonist area, we have synthesized a series of compounds that incorporate heteroatoms in the C-ring of the tricyclic motif. This effort has resulted in the identification of several potent heterocyclic analogs with excellent affinity for the thrombin receptor. Several of these compounds demonstrated robust inhibition of platelet aggregation in an ex vivo model in cynomolgus monkeys following oral administration. A detailed profile of I, a benchmark compound in this series, with a K_i of 4.3 nM, is presented. In the experiment, the researchers used many compounds, for example, 5,6-Dihydro-2H-pyran-3-carbaldehyde (cas: 13417-49-7Reference of 13417-49-7).

5,6-Dihydro-2H-pyran-3-carbaldehyde (cas: 13417-49-7) belongs to tetrahydropyran derivatives. Tetrahydropyrans are useful synthons for biologically important compounds. There is large number of marine macrolide natural products that contain tetrahydropyran and tetrahydrofuran ring together. For instance, goniodomin A (actin targeting polyether), prorocentrolide (toxin halistatins), and percentotoxineReference of 13417-49-7

Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Yields in the radiation degradation of solid carbohydrates was written by Lofroth, Goran. And the article was included in Acta Chemica Scandinavica (1947-1973) in 1967.Related Products of 14431-43-7 This article mentions the following:

The degradation induced by γ-irradiation of various simple polycrystalline carbohydrates has been studied by E.S.R. measurements of the solid samples, and by analyses of product formation and reactions occurring when the samples are dissolved in water. The area under the E.S.R. absorption curve is not inversely proportional to the absolute temperature at which the E.S.R. measurements are made, between 160 and 300°K., indicating a possible interaction between the radicals. When the irradiated carbohydrates are dissolved in water, they consume O that is dissolved in the water. It is postulated that radical-oxygen and radical-radical reactions are competitive. The consumption of dissolved O during the reaction was fit to an approx. equation from which the ratio of reaction velocities of radical-oxygen and radical-radical reactions was in the range of 10-15. The glucose(G) value of O consumption at high O concentrations of the water is 4 or higher. The aqueous solutions of the irradiated carbohydrates contain compounds, possibly organic peroxides, that oxidize ferrous ions of the FeSO4 reagent. The G value of ferrous ion oxidation is 4-10 for various carbohydrates. The yield of acids and the total degradation of the carbohydrates are strongly dependent on the crystalline form of the carbohydrate. 53 references. In the experiment, the researchers used many compounds, for example, (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7Related Products of 14431-43-7).

(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7) belongs to tetrahydropyran derivatives. Tetrahydropyrans and furans principally constitute as a central motif in diverse medicinally privileged molecules. There is large number of marine macrolide natural products that contain tetrahydropyran and tetrahydrofuran ring together. For instance, goniodomin A (actin targeting polyether), prorocentrolide (toxin halistatins), and percentotoxineRelated Products of 14431-43-7

Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Thermal decomposition of carbohydrates studied by heat flow calorimetry was written by Raemy, A.;Schweizer, T.. And the article was included in Calorimetrie et Analyse Thermique in 1982.Quality Control of (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate This article mentions the following:

Heat flow calorimetry was used to study the thermal behavior of various mono-, oligo-, and polysaccharides. The samples were analyzed by heating in sealed cells. The temperature range in which exothermic reactions, due to thermal decomposition, occurred, varied widely depending on the type of the carbohydrate. In the experiment, the researchers used many compounds, for example, (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7Quality Control of (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate).

(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7) belongs to tetrahydropyran derivatives. Tetrahydropyran is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and dyestuff. Pyran derivatives such as pyran flavonoids are biologically important. Monosaccharides containing six-membered rings are called pyranose.Quality Control of (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate

Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

The hydrodimerization of acrolein by electro-reduction was written by Misono, Akira;Osa, Tetsuo;Yamagishi, Takamichi. And the article was included in Nippon Kagaku Zasshi in 1966.Product Details of 13417-49-7 This article mentions the following:

Electrolytic reduction of CH₂:CHCHO (I) was carried out in Et₄N⁺.p-MeC₆H₄SO₃^– (II), Bu₄N ⁺Br^– (III), or p-MeC₆H₄SO₃H (IV) solution with Hg cathode. The monomeric products were EtCHO, CH₂ :CHCH₂OH, and PrOH, the yield being low. In aqueous II, 1-formylcyclopentene (V) and 1-cyclopentenylcarbinol (VI) were formed, whose formation can be explained by considering OHC(CH₂)₄CHO (VII) formed by β-dimerization of I. In aqueous IV, 3-formyl5,6-dihydro-2H-pyran (VIII) was obtained in addition to V and VI. Some polymers and Hg compound were also obtained. In aqueous II, current efficiency (η_v) for formation of V increased with increasing concentration of II, had a maximum at ∼15 g./120 ml. concentration of I and had a maximum at -1.2 v. cathode potential when the potential was changed. On the other hand, current efficiency (η_pr) for formation of PrOH had a min. at ∼20 g./120 ml. concentration of I. Addition of p-(HO)₂C₆H₄ (IX) did not affect the current efficiency. In aqueous IV, both η_v and η_pr increased with increasing concentration of IV but the effect was strongest for current efficiency for formation of VIII. η_v increased with increasing c.d. and decreased when IX was added. Electrolysis of I in the presence of CH₂:CHCO₂Et did not give any codimerization product. Polarography of I in aqueous III showed E^1/2-1.37 v. which corresponded to reduction of C:C. Addition of IV shifted the half wave potential to -1.30 v. Headhead dimerization is postulated to proceed via addition of monomer anion in nucleophilic fashion to form VII which condenses to on heating. Formation of VIII is attributed to hydration of I followed by addition to form O(CH₂CH₂CHO)₂. In the experiment, the researchers used many compounds, for example, 5,6-Dihydro-2H-pyran-3-carbaldehyde (cas: 13417-49-7Product Details of 13417-49-7).

5,6-Dihydro-2H-pyran-3-carbaldehyde (cas: 13417-49-7) belongs to tetrahydropyran derivatives. In organic synthesis, the 2-tetrahydropyranyl group is used as a protecting group for alcohols. Pyran derivatives such as pyran flavonoids are biologically important. Monosaccharides containing six-membered rings are called pyranose.Product Details of 13417-49-7

Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Ruthenium(IV) porphyrin catalyzed phosphoramidation of aldehydes with phosphoryl azides as a nitrene source was written by Xiao, Wenbo;Zhou, Cong-Ying;Che, Chi-Ming. And the article was included in Chemical Communications (Cambridge, United Kingdom) in 2012.Synthetic Route of C6H8O2 This article mentions the following:

[Ru^IV(por)Cl₂] (por = porphyrin dianion) can efficiently catalyze nitrene insertion into aldehyde C-H bonds with phosphoryl azides as a nitrene source to give N-acylphosphoramidates in good to high yields. Thus, treating 4-methylbenzaldehyde with 1.5 equiv of diphenylphosphoryl azide (DPPA) in the presence of 5 mol% [Ru^IV(TPP)Cl₂] (TPP = meso-tetrakis(4-tolyl)porphyrin) in dichloroethane under inert atm. reflux conditions yielded the corresponding di-Ph (4-methylbenzoyl)phosphoramidite (2a) in 92% yield and with 100% substrate conversion. No reaction was observed in the absence of the ruthenium catalyst. The structure of 2a was determined by x-ray crystallog. In the experiment, the researchers used many compounds, for example, 5,6-Dihydro-2H-pyran-3-carbaldehyde (cas: 13417-49-7Synthetic Route of C6H8O2).

5,6-Dihydro-2H-pyran-3-carbaldehyde (cas: 13417-49-7) belongs to tetrahydropyran derivatives. Tetrahydropyrans are also used as important solvents, as chemical intermediate and as monomer for ring-opening polymerization. The bismuth chloride-assisted cross-cyclization between homoallylic alcohols and epoxides provided various benzyl tetrahydropyran derivatives. The reaction afforded good yields of desired products and occurred under mild conditions.Synthetic Route of C6H8O2

Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Improving monohydrate dextrose economics with enzymic reconversion was written by Mahbubar Rahman, A. F. M.;Schenck, Fred W.. And the article was included in International Sugar Journal in 1998.Name: (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate This article mentions the following:

The manufacture of pure dextrose (I) crystals results in production of a quantity of mother liquor (usually sold as a process co-product called hydrol) that contains the polysaccharides resulting from incomplete starch (II) hydrolysis. In sucrose-exporting countries, and in countries where sugar prices are not increased above the world market by tariffs, this co-product of monohydrate I production does not command a very high price. Even in the U.S.A., where sugar prices are elevated by tariff, hydrol sells at a lower price than other II sugars. This results in a significant neg. impact on process economics. By sep. reconverting the mother liquor portion of the recycle stream (in a greens recycle I monohydrate crystallization process) using glucoamylase, it was possible to provide substantial increases in process yield and allow the nearly complete conversion of II to monohydrate I. Using reconversion, the process yield of a I plant in Bangladesh was increased from 81% to 98%, resulting in a 91.5% decrease in the production of a low-value co-product stream and a 13.3% operating profit increase. In the experiment, the researchers used many compounds, for example, (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7Name: (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate).

(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7) belongs to tetrahydropyran derivatives. Tetrahydropyrans and furans principally constitute as a central motif in diverse medicinally privileged molecules. The reaction of tertiary 1,4- and 1,5-diols with cerium ammonium nitrate at room temperature gives tetrahydrofuran and tetrahydropyran derivatives in high yield and stereoselectivity. Various fragrant compounds have been synthesized using this method.Name: (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate

Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Density functional study of the infrared spectrum of glucose and glucose monohydrates in the OH stretch region was written by Bosma, Wayne B.;Schnupf, Udo;Willett, J. L.;Momany, Frank A.. And the article was included in Journal of Molecular Structure: THEOCHEM in 2009.Formula: C6H14O7 This article mentions the following:

D. functional theory (DFT) has been used to calculate the structures and IR spectra of glucose and glucose monohydrates. Both α- and β-anomers were studied, including all hydroxymethyl rotamers (gg, gt, and tg) and both hydroxyl orientations (clockwise c and counter-clockwise r). A total of 69 glucose monohydrates were studied. The lowest-energy monohydrates correspond to complexes that require little distortion of the glucose structure in order to accommodate the water mol. As was found in vacuum glucose calculations, the lowest-energy α-anomer is more stable than the lowest-energy β-anomer for the monohydrates. The vibrational modes of the IR spectrum studied here are in the OH stretch region (3300-3800 cm^-1). Peaks in the spectra produced by the hydroxymethyl rotamer when in the tg conformation, are generally red-shifted by ∼30 cm^-1 relative to the peak location when in the gt and gg rotamer states. A second signature red-shift (also ∼30 cm^-1) is found to characterize the glucose α-anomers relative to the β-anomer. The extent to which the hydroxyl peaks are conformation dependent depends strongly on the location of the water mol. DFT calculations on specific phenyl-glucose derivatives allow comparison to recent exptl. studies on the OH stretch region of these mols. and their monohydrates. In the experiment, the researchers used many compounds, for example, (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7Formula: C6H14O7).

(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7) belongs to tetrahydropyran derivatives. Tetrahydropyrans and furans principally constitute as a central motif in diverse medicinally privileged molecules. Pyran derivatives such as pyran flavonoids are biologically important. Monosaccharides containing six-membered rings are called pyranose.Formula: C6H14O7

Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Supply solids levels and monohydrate dextrose productivity was written by Rahman, A. F. M. Mahbubar;Schenck, Fred W.. And the article was included in International Sugar Journal in 1999.Name: (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate This article mentions the following:

Previously it was shown how the reconversion of the mother liquor stream from a monohydrate dextrose (I) crystallization process results in the nearly complete conversion of starch to crystalline I. To increase crystallizer productivity, the solids content of the crystallizer supply was increased from 76 to 79%, resulting in a 35% increase in crystallizer productivity with no noticeable change in product characteristics. While raising crystallizer productivity, the increase in solids also results in an increase in massecuite viscosity. Any increase in solids level must be done with caution to avoid crystallizer damage. In the experiment, the researchers used many compounds, for example, (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7Name: (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate).

(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7) belongs to tetrahydropyran derivatives. Numerous natural products have tetrahydropyran skeleton as the building block for designing new natural products and their derivatives e.g. aplysiatoxins, avermectins, oscillatoxins, talaromycins, latrunculins and acutiphycins. The reaction of tertiary 1,4- and 1,5-diols with cerium ammonium nitrate at room temperature gives tetrahydrofuran and tetrahydropyran derivatives in high yield and stereoselectivity. Various fragrant compounds have been synthesized using this method.Name: (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate

Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Using spline functions for obtaining accurate partial molar volumes in binary mixtures was written by Van Der Maelen Uria, Juan F.;Alvarez, Carmen Alvarez-Rua. And the article was included in Computers & Chemistry (Oxford) in 1998.Formula: C6H14O7 This article mentions the following:

A numerical method for obtaining accurate partial molar volumes of binary mixtures from d. measurements is presented. The method makes use of cubic spline functions for smoothing of data, given easy-to-handle anal. representations of the excess molar volume of the mixture Moreover, the method is very fast and easy to implement on a laboratory microcomputer for research and/or teaching purposes. A user-friendly program is given that performs all the calculations needed, including as an output the input code for plotting the results using Mathematica. In the experiment, the researchers used many compounds, for example, (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7Formula: C6H14O7).

(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol hydrate (cas: 14431-43-7) belongs to tetrahydropyran derivatives. Tetrahydropyrans and furans principally constitute as a central motif in diverse medicinally privileged molecules. The bismuth chloride-assisted cross-cyclization between homoallylic alcohols and epoxides provided various benzyl tetrahydropyran derivatives. The reaction afforded good yields of desired products and occurred under mild conditions.Formula: C6H14O7

Referemce:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics