Molecular Dynamic Simulation of Melting Points of Trans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD） with Some Propellants

Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems （tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin （TNAD）, dinitropiperazine （DNP）, cyclotetramethylenetetranitroamine （HMX）, cyclotrimethylenetrinitramine （RDX）, and N-nitrodihydroxyethylaminedinitrate （DINA））. Tm was determined from the inflexion point on the curve of mean specific volume vs. temperature. The result shows that the Tm values of TNAD/HMX, TNAD/RDX, and TNAD/DINA systems are 500, 536, and 488 K, respectively. The TNAD/DNP system has no obvious Tm value, which shows the system is insoluble. Using Tm, the solubility of the four systems was analyzed. The radial distribution functions of the four systems were analyzed and the main intermolecular forces between TNAD and other energetic components are short-range interactions. The better the solubility is, the stronger the intermoleenlar interaction is. In addition, the force field energy at different temperature was also analyzed to predict Tm of the four systems.

Solubility of trans-1,2-Cyclohexanediol in Some Solvents

The solubility of trans-1,2-cyclohexanediol in water, methyl acetate, acetic ester, propyl acetate, butyl acetate, methyl acrylate, ethyl acrylate, 2-pentanone and acetoacetic ester was measured at temperatures ranging from about 300 K to 330 K, using a modification of the experimental technique of laser monitoring observation system. The solubilities were calculated by λh method, in which new parameters were introduced to express the activity coefficients of trans-1,2-cyclohexanediol, and determined from the experimental data. The new parameters provide good calculated results. The experimental data were also correlated with a simple model, and results were compared with present λh model.

Solid-Liquid Equilibria of trans-1,2-Cyclohexanediol＋Butyl Acetate＋ Water Ternary System

Using a laser observation technique,the solubilities of trans-1,2-cyclohexanediol in butyl acetate+wa- ter were measured at the temperature range from 298.15K to 323.15K by a synthetic method at atmospheric pres- sure.It is shown that the solubilities of trans-1,2-cyclohexanediol in butyl acetate+water were affected greatly by the proportion of butyl acetate and water,and presented maximum value at given temperature.The UNIFAC model was used to correlate the experimental data.The average relative deviation(ARD)between experimental and calculated values is 3.03%.

High rumen degradable starch decreased goat milk fat via trans-10,cis-12 conjugated linoleic acid-mediated downregulation of lipogenesis genes,particularly,INSIG1

Background:Starch is an important substance that supplies energy to ruminants.To provide sufficient energy for high-yielding dairy ruminants,they are typically fed starch-enriched diets.However,starch-enriched diets have been proven to increase the risk of milk fat depression(MFD)in dairy cows.The starch present in ruminant diets could be divided into rumen-degradable starch(RDS)and rumen escaped starch(RES)according to their different degradation sites(rumen or intestine).Goats and cows have different sensitivities to MFD.Data regarding the potential roles of RDS in milk fat synthesis in the mammary tissue of dairy goats and in regulating the occurrence of MFD are limited.Results:Eighteen Guanzhong dairy goats(day in milk=185±12 d)with similar parity,weight,and milk yield were selected and randomly assigned to one of three groups(n=6),which were fed an LRDS diet(Low RDS=20.52%),MRDS diet(Medium RDS=22.15%),or HRDS diet(High RDS=24.88%)for 5 weeks.Compared with that of the LRDS group,the milk fat contents in the MRDS and HRDS groups significantly decreased.The yields of short-,mediumand long-chain fatty acids decreased in the HRDS group.Furthermore,increased RDS significantly decreased ruminal B.fibrisolvens and Pseudobutyrivibrio abundances and increased the trans-10,cis-12 conjugated linoleic acid(CLA)and trans-10 C18:1 contents in the rumen fluid.A multiomics study revealed that the HRDS diet affected mammary lipid metabolism down-regulation of ACSS2,MVD,AGPS,SCD5,FADS2,CERCAM,SC5D,HSD17B7,HSD17B12,ATM,TP53RK,GDF1 and LOC102177400.Remarkably,the significant decrease of INSIG1,whose expression was depressed by trans-10,cis-12 CLA,could reduce the activity of SREBP and,consequently,downregulate the downstream gene expression of SREBF1.Conclusions:HRDS-induced goat MFD resulted from the downregulation of genes involved in lipogenesis,particularly,INSIG1.Specifically,even though the total starch content and the concentrate-to-fiber ratio were the same as those of the high-RDS diet,the low and medium RDS diets did not cause MFD in lactating goats.

Solid-phase Synthesis of Diethyl Trans-1-Aklenephosphonates Using Polymer-bound α-Diethoxyphosphoryl Methyl Selenide

The solid-phase preparation of diethyl trans-1 -alkenephosphonates via seleno-polymer reagent has been reported.

Stress-induced Solid-Solid Crystal Transition in Trans-1,4-polyisoprene

The polymorphic transition of trans-1,4-polyisoprene(TPI) during stretching was investigated by in situ wide-angle X-ray diffraction and Fourier transform infrared spectroscopy. The influences of the initial structure, stretching temperature, and strain rate on the contents of different crystal modifications(α, β) were explored. The results confirm that the α-β transition occurs during stretching of TPI that only contains αcrystal(α-TPI). When the stress is relaxed, the β crystal formed during stretching remains, which indicates that the transition is irreversible. On the other hand, stretching of TPI that only contains β crystal(β-TPI) results in orientated β crystal. No β-α transition occurs during stretching. The different structures of stretched α-TPI and β-TPI exclude the previously proposed "melting-recrystallization mechanism". The α-β transition depends significantly on temperature and strain rate, indicating the transition is governed both by thermodynamics and kinetics. Our results support a solid-solid transition mechanism rather than a melting-recrystallization mechanism. The irreversible nature of the transition is attributed to the metastability of the β phase in the unstretched state. Different from the "β phases" that appear in polymers with stress-induced reversible transitions, e.g. poly(butylene terephthalate) and poly(butylene succinate), the stability of β phase in TPI is high that can be long-lived.The strain rate dependence of α-β transition hinders the determination of critical stress for the transition. It further indicates that the local stress within the sample is more heterogeneous at higher strain rates.

Synthesis of Well-defined Telechelic Trans-1,4-polyisoprene by Oxidative Cleavage

Synthesis of telechelic trans-1,4-polyisoprenes（TPI： trans-structure ＆gt; 95%） was evaluated based on two different methods of oxidative cleavage（indirect cleavage： first epoxidation of TPI, then the selective cleavage of epoxidized units in epoxidized trans-1,4-polyisoprene（ETPI） and direct cleavage of isoprene units in TPI）. The influence of solvents and the ratio of oxidative agents was investigated by 1H-NMR and 13C-NMR. A series of well-defined telechelic TPI with double terminated functional groups and less side reaction（molecular weight distribution range： 1.96？2.26） were synthesized by indirect cleavage in chloroform. Telechelic TPI showed similar crystallization behavior with TPI and interesting cold crystallization behavior characterized by DSC.

Fabrication of Trans-1,4-polyisoprene Nanofibers by Electrospinning and Its Crystallization Behavior and Mechanism

Trans-1,4-polyisoprene（TPI） nanofibers have been fabricated successfully through electrospinning technology.Through the control of electrospinning parameters, highly crystallized TPI fresh fibers composed mainly of β phase were produced. Morphology and diameter of TPI nanofibers can be controlled by adjusting the electrospinning conditions. The in situ observations of FTIR spectra revealed that the crystallinity of the TPI fibers decreased with aging. While for TPI nanofibers aging at 45 °C for 24 h, a decrease in crystallinity as well as β to a transformation was observed with aging and these changings happened in the first 50 h during aging. The mechanism for β-TPI formation during electrospinning process and the reduced crystallinity with aging were proposed.

Synthesis and Crystal Structure of Trans-4-[(5-(2,4-Dichlorophenoxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyleneamino]-1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one

The title compound trans-4-[（5-（2,4-dichlorophenoxy）-3-methyl- 1-phenyl-1H-pyrazol-4-yl）methyleneamino]- 1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one 3 （C28H23Cl2N5O2, Mr = 532.41） has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group P1- with a = 8.9438（4）, b = 11.6065（5）, c = 14.2215（6）A, α = 112.566（1）, β = 92.324（2）, γ = 102.91（1）°, V= 1315.65（10） A^3, Z = 2, Dc = 1.344 g/cm^3,μ（MoKa） = 0.282 mm^-1, λ = 0.71073 A, F（000） = 552, the final R = 0.0587 and wR = 0.1578 for 5071 observed reflections （I 〉 2σ（I））. X-ray analysis reveals that the product is a thermodynamically stable trans isomer. Intra- and intermolecular C（ 12）-H（12）…O（1） and C（28）-H（28）...O（1）# 1 hydrogen bonds were observed in the title compound.

酸奶制作后对CLA含量影响的研究

本实验结果表明发酵剂1在85℃、15s加工处理时总CLA和cis-9,trans-11CLA含量差异不显著(P>0.05),而发酵剂2在85℃、15s和95℃、5min加工处理时总的CLA和cis-9,trans-11CLA含量差异不显著(P>0.05);发酵酸奶在培养5h时的总CLA和cis-9,trans-11CLA含量降到最低,24h恢复到原来的水平,这点也表明细菌有轻微的合成CLA能力;发酵剂和温度对产酸速率有一定的影响。

Synthesis and Crystal Structure of Cobalt(II) Complex [Co(H_2O)_2(bpe)(OAc)_2]·4,4'-dpdo

The reaction of Co(OAc)2 with bpe and 4,4?-dpdo in an aqueous-alcohol solution affords the formation of red crystals of [Co(H2O)2(bpe)(OAc)2]?4,4?-dpdo (bpe = trans-1,2-bis(4- pyridyl)ethylene, 4,4?-dpdo = 4,4?-dipyridyl N,N?-oxide). The molecular and crystal structures were determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P1 with a = 7.6146(9), b = 8.6691(11), c = 10.3440(11) ?, α = 88.311(3), β = 76.992(3), γ = 75.809(3)°, V = 644.76(13) ?3, Z = 1, C26H28CoN4O8, Mr = 583.45, Dc = 1.503 g/cm3, μ = 0.724 mm-1, F(000) = 303, T = 223(2) K, the final R = 0.0477 and wR = 0.1177 for 3199 observed reflections with I > 2σ(I). In the crystal the cobalt atom is six-coordinated by oxygen atoms from two carboxylic molecules, two nitrogen atoms from the bpe ligands and two water molecules, completing an octahedral geometry. The structure of the title complex consists of neutral chains containing cobalt(II) ions bridged by mutually trans bpe molecules. The adjacent chains are connected through weak hydrogen bonds to form a two-dimensional structure.

Investigation on the Coordinate Structures of the Rare Earth Metal Complexes with Edta and Cydta Ligands

The crystal and molecular structures of cydta (trans-1, 2-cyclohexanediaminetetraacetic acid) have been determined by single\|crystal X-ray structure analyses. The reasons that RE Ⅲ -edta and RE Ⅲ -cydta complexes select different coordinate structures were discussed and illustrated through the comparison of the molecular and crystal structures between edta and cydta, (NH_ 4 )\[Y Ⅲ (edta)(H_ 2 O)_ 3 \]\55H_ 2 O and (NH_ 4 )\[Y Ⅲ (cydta)(H_ 2 O)_ 2 \]\55H_ 2 O as well as (NH_ 4 )\[Gd Ⅲ (edta)(H_ 2 O)_ 3 \]\55H_ 2 O and (NH_ 4 )\[Gd Ⅲ (cydta) (H_ 2 O) _ 2 \]\55H_ 2 O complexes.

Identification and functional characterization of ApisOr23 in pea aphid Acyrthosiphon pisum

Pea aphid,Acyrthosiphon pisum,is a serious pest of many different leguminous plants,and it mainly relies on its odorant receptors(Ors)to discriminate among host species.However,less is known about the role that Ors play in the host plant location.In this study,we identified a novel conserved odorant receptor clade by phylogenetic analysis,and conducted the functional analysis of ApisOr23 in A.pisum.The results showed that the homologous Ors from A.pisum,Aphis glycines and Aphis gossypii share 94.28% identity in amino acid sequences.Moreover,conserved motifs were analyzed using the annotated homologous Or23 from eight aphid species,providing further proof of the high conservation level of the Or23 clade.According to the tissue expression pattern analysis,ApisOr23 was mainly expressed in the antennae.Further functional study using a heterologous Xenopus expression system revealed that ApisOr23 was tuned to five plant volatiles,namely trans-2-hexen-1-al,cis-2-hexen-1-ol,1-heptanol,4’-ethylacetophenone,and hexyl acetate.Among them,trans-2-hexen-1-al,which is one of the main volatile organic compounds released from legume plants,activated the highest response of ApisOr23.Our findings suggest that the conserved Or23 clade in most aphid species might play an important role in host plant detection.

Green,mild and efficient bromination of aromatic compounds by HBr promoted by trans-3,5-dihydroperoxy-3,5-dimethyl-1,2-dioxolane in water as a solvent

A combination of HBr and trans-3,5-dihydroperoxy-3,5-dimethyl-1,2-dioxolane as anew and powerful oxidant was found effective for facile brotnination of different aromatic compounds at room temperature in water as a green solvent.Mild reaction conditions,high selectivity and yield,high reaction rate and non-toxicity are some of the major advantages of this synthetic protocol.

Synthesis and anti-HIV activities of phorbol derivatives

In this study,37 derivatives of phorbol esters were synthesized and their anti-HIV-1 activities evaluated,building upon our previous synthesis of 51 phorbol derivatives.12-Para-electron-acceptor-trans-cinnamoyl-13-decanoyl phorbol derivatives stood out,demonstrating remarkable anti-HIV-1 activities and inhibitory effects on syncytia formation.These derivatives exhibited a higher safety index compared with the positive control drug.Among them,12-(trans-4-fluorocinnamoyl)-13-decanoyl phorbol,designated as compound 3c,exhibited the most potent anti-HIV-1 activity(EC_(50)2.9 nmol·L^(−1),CC50/EC_(50)11117.24)and significantly inhibited the formation of syncytium(EC_(50)7.0 nmol·L^(−1),CC50/EC_(50)4891.43).Moreover,compound 3c is hypothesized to act both as an HIV-1 entry inhibitor and as an HIV-1 reverse transcriptase inhibitor.Isothermal titration calorimetry and molecular docking studies indicated that compound 3c may also function as a natural activator of protein kinase C(PKC).Therefore,compound 3c emerges as a potential candidate for developing new anti-HIV drugs.

Two Zinc(Ⅱ) Complexes Based on 7rany-(1R,2R)-cyclohexanediamine: Molecular Structure Analyses and Preparation of Composite Membrane

Two novel complexes Zn2(chda)2(TPA)Cl2(1) and [Zn(chda)2(H2O)2](TPAXH2O)2(2)[chda is a chiral ligand of trans-(1R,2R)-cyclohexanediamine, H2TPA is terephthalic acid] were synthesized at room temperature. The molecular structures of complexes 1 and 2 were identified by single-crystal X-ray diffraction measurement. The results showed that complex 1 had a binuclear structure, each Zn(Ⅱ) ion was four coordinated by two N atoms of chda, one O atom of TPA and one Cl atom, to construct a distorted tetrahedral geometry. For complex 2, the Zn(Ⅱ) ion was six coordinated by two chda molecules and two water molecules to form a ZnN4O2 octahedral geometry. Complexes 1 and 2 further extended into three-dimensional supramolecular frameworks by hydrogen-bonding interactions. Hirshfeld surface analysis and fingerprint plots were used to further analyze the contribution of diflerent intermolecular interactions. Further, a composite membrane [Zn(chda)2(H2O)2](TPA)(H2O)2/CA was prepared by adding 10%(mass fraction) of complex 2 into cellulose acetate using acetone/chloroform( V:V-1:1) as solvent.