Absolute Configuration of Small Molecules by Co‐Crystallization

The most reliable method to determine the absolute configuration of chiral molecules is X‐ray crystallography, but small molecules can be difficult to crystallize. We report rapid co‐crystallization of tetraaryladamantanes with small molecules as different as n‐decane to nicotine to produce crystals for X‐ray analysis and the assignment of absolute configuration when the molecules are chiral. A screen of 52 diverse compounds gave inclusion in co‐crystals for 88 % of all cases and a high‐resolution structure in 77 % of cases. Furthermore, starting from three milligrams of analyte, a combination of NMR spectroscopy and X‐ray crystallography produced a full structure in less than three days using an adamantane crystallization chaperone that encapsulates the analyte at room temperature.     

Isoshamixanthone: a new pyrano xanthone from endophytic Aspergillus sp. ASCLA and absolute configuration of epiisoshamixanthone

Abstract

Isoshamixanthone (1), a new stereoisomeric pyrano xanthone together with the previously known fungal metabolites, epiisoshamixanthone (2), sterigmatocystin (3), arugosin C (4), norlichexanthone (5), diorcinol (6), ergosterol and methyllinoleate, were obtained from the endophytic fungal strain Aspergillus sp. ASCLA isolated from leaf tissues of the medicinal plant Callistemon subulatus. The chemical structure of the new xanthone (1) was elucidated by extensive 1D, 2D NMR, and ESI HR mass measurements, and by comparison with literature data. The constitutions and absolute configurations of 1 and epiisoshamixanthone (2) were additionally confirmed by X-ray crystallography. Compounds 1,2 were evaluated for their potential anticancer activity using the human cervix carcinoma cell line (KB-3-1). The antimicrobial activities of the fungal extract and compounds 1,2 were studied using a panel of pathogenic microorganisms as well.     

Conditional Regularity of Weak Solutions to the 3D Magnetic Bénard Fluid System

This paper concerns about the regularity conditions of weak solutions to the magnetic Bénard fluid system in $\mathbb{R}^3$. We show that a weak solution $(u,b,θ)(·,t)$ of the 3D magnetic Bénard fluid system defined in $[0,T),$ which satisfies some regularity requirement as $(u,b,θ),$ is regular in $\mathbb{R}^3×(0,T)$ and can be extended as a $C^∞$ solution beyond $T$.     

In Vitro Anti-Diabetic Activities and UHPLC-ESI-MS/MS Profile of Muntingia calabura Leaves Extract

Anti-diabetic compounds from natural sources are now being preferred to prevent or treat diabetes due to adverse effects of synthetic drugs. The decoction of Muntingia calabura leaves was traditionally consumed for diabetes treatment. However, there has not been any published data currently available on the processing effects on this plant’s biological activity and phytochemical profile. Therefore, this study aims to evaluate the effect of three drying methods (freeze-drying (FD), air-drying (AD), and oven-drying (OD)) and ethanol:water ratios (0, 50, and 100%) on in vitro anti-diabetic activities of M. calabura leaves. In addition, an ultrahigh-performance-liquid chromatography–electrospray ionization tandem mass spectrometry (UHPLC-ESI-MS/MS) method was used to characterize the metabolites in the active extract. The FD M. calabura leaves, extracted with 50% ethanol, is the most active extract that exhibits a high α-glucosidase and α-amylase inhibitory activities with IC₅₀ values of 0.46 ± 0.05 and 26.39 ± 3.93 µg/mL, respectively. Sixty-one compounds were tentatively identified by using UHPLC-ESI-MS/MS from the most active extract. Quantitative analysis, by using UHPLC, revealed that geniposide, daidzein, quercitrin, 6-hydroxyflavanone, kaempferol, and formononetin were predominant compounds identified from the active extract. The results have laid down preliminary steps toward developing M. calabura leaves extract as a potential source of bioactive compounds for diabetic treatment.     

光学平面绝对检验方法的研究

应用两种方法对三个高精度平面进行了测试。第一种方法是Fritz的三面互检法,它利用Zernike多项式的特性拟合三个面四次组合测量得到的干涉图,然后求出三个面的Zernike多项式系数,从而得到三个面的面形偏差。第二种方法是奇偶函数法,根据函数的奇偶性,把平面的面形函数分解为四类:偶奇、奇偶、偶偶和奇奇函数,分别求出各分量,从而得到三个面的三维面形偏差。对两种方法都编制了理论模拟和实测程序,并进行了实验,实现了无参考面的高精度平面面形测试。     

分子旋光度的密度泛函计算及Soman绝对构型确定

手性化合物绝对构型的确定一直是有机化学特别是手性药物合成研究过程中经常遇到的问题之一. 利用密度泛函DFT/B3LYP量子化学计算方法, 通过计算两种已知旋光度分子的旋光度, 确认计算条件和验证计算结果的可靠性, 并将此方法应用于Soman旋光度的计算. 结合文献报道的Soman分子实验旋光度测定结果, 首次采用理论计算方法确定了梭曼(Soman)分子四个异构体的绝对构型, 分别为P(R),C(S)-Soman→P(＋)C(＋), P(R),C(R)-Soman→P(＋)C(－), P(S),C(S)-Soman→P(－)C(＋), P(S),C(R)-Soman→P(－)C(－).     

Towards the meV limit of the effective neutrino mass in neutrinoless double-beta decays

We emphasize that it is extremely important for future neutrinoless double-beta(0νββ)decay experiments to reach the sensitivity to the effective neutrino mass|mββ|≈1 meV.With such a sensitivity,it is highly possible to discover the signals of 0νββ decays.If no signal is observed at this sensitivity level,then either neutrinos are Dirac particles or stringent constraints can be placed on their Majorana masses.In this paper,assuming the sensitivity of|mββ|≈1 meV for future 0νββ decay experiments and the precisions on neutrion oscillation parameters after the JUNO experiment,we fully explore the constrained regions of the lightest neutrino mass m1 and two Majorana-type CP-violating phases{ρ,σ}.Several important conclusions in the case of normal neutrino mass ordering can be made.First,the lightest neutrino mass is severely constrained to a narrow range m1∈[0.7,8]meV,which together with the precision measurements of neutrino mass-squared differences from oscillation experiments completely determines the neutrino mass spectrum m2∈[8.6,11.7]meV ing phases is limited to ρ∈[130°,230°],which cannot be obtained from any other realistic experiments.Third,the sum of three neutrino masses is found to beΣ≡m1+m2+m3∈[59.2,72.6]meV,while the effective neutrino mass for beta decays turns out to be mβ≡(|Ue1|2m1^2+|Ue2|2m2^2+|Ue3|2m3^2)1/2∈[8.9,12.6]meV.These observations clearly set up the roadmap for future non-oscillation neutrino experiments aiming to solve the fundamental problems in neutrino physics.     

对自由落体的诺维科夫时间与牛顿绝对时间关系讨论

文章首先将史瓦西黑洞场中自由下落质点的固有时(诺维科夫坐标时)公式,由自然单位制化成了国际单位制中的形式.然后,根据牛顿第二定律和万有引力定律,推导出了自由下落质点经历的绝对时间公式,进而证明了广义相对论中自由落体经历的固有时,恰好等于牛顿力学给出的绝对时间.最后,对自由下落质点在黑洞内外经历的时间进行了特例计算.     

螺[1-氯-4-l-孟氧基-5-氧杂-6-氧代双环[3·1·0]己烷-2,3'-(4'-吗啉基-5'-l-孟氧基丁内酯)]合丙酮的合成及晶体结构

利用新手性源,5-(l-孟氧基)-3-氯-2(5H)-呋喃酮4与亲核试剂吗啉通过串联不对称双Michael加成/分子内亲核取代反应合成了一般方法难以得到的含有多个手性中心的螺-环丙烷双内酯化合物C32H50O7NCl.其单晶为C32H50O7NCl(OC3H6)0.5,正交晶系, 空间群为P212121, 晶胞参数a = 17.149(3), b = 20.384(4), c = 10.831(2) , V = 3786.1(12) 3, Z = 4, Dc = 1.097 g/cm3, F(000) = 1352, μ= 0.144 mm-1; 射线类型为MoK?( = 0.71073 ?, 偏离因子R = 0.0755, wR = 0.1956, 独立衍射点3710个, 其中可观测点数2318个.分子中共有六个环, 12个手性中心, 3个六元环呈椅式构象, 两个五员内酯环呈信封式构象, 并分别与环丙烷形成[2.4]螺环和 [3.1.0] 稠环, 4个新生成的手性中心的绝对构型为C(3)(S), C(4)(S), C(5)(R), C(8)(R).     

Mutual solubilities of hydrocarbons and water with the CPA EoS

The knowledge of hydrocarbon/water phase equilibria is important in the design and operation of equipment for petroleum transport and refining and petrochemical plants. The presence of water in a hydrocarbon mixture can affect the product quality and damage the operation equipment due to corrosion and formation of gas hydrates. Tracing the concentration of hydrocarbons in aqueous media is also important for technical purposes like preventing oil spills and for ecological concerns such as predicting the fate of these organic pollutants in the environment.