NMR-Based Configurational Assignments of Natural Products: Gibbs Sampling and Bayesian Inference Using Floating Chirality Distance Geometry Calculations     

Stefan Immel  Matthias Kck  Michael Reggelin 《Marine drugs》2022,20(1)

Floating chirality restrained distance geometry (fc-rDG) calculations are used to directly evolve structures from NMR data such as NOE-derived intramolecular distances or anisotropic residual dipolar couplings (RDCs). In contrast to evaluating pre-calculated structures against NMR restraints, multiple configurations (diastereomers) and conformations are generated automatically within the experimental limits. In this report, we show that the “unphysical” rDG pseudo energies defined from NMR violations bear statistical significance, which allows assigning probabilities to configurational assignments made that are fully compatible with the method of Bayesian inference. These “diastereomeric differentiabilities” then even become almost independent of the actual values of the force constants used to model the restraints originating from NOE or RDC data.  相似文献   

Theonellamides J and K and 5-cis-Apoa-theopalauamide,Bicyclic Glycopeptides of the Red Sea Sponge Theonella swinhoei     

Ohad Hasin  Shani Shoham  Yoel Kashman  Micha Ilan  Shmuel Carmeli 《Marine drugs》2022,20(1)

Theonella swinhoei is a fairly common inhabitant of reefs throughout the Indian and Pacific Oceans. Metabolomic analyses of samples of T. swinhoei collected in different depths in the Gulf of Aqaba revealed two chemotypes differing in the profiles of the theonellamides they produce, some of which seem to be unknown. Driven by this finding, we examined a sample of T. swinhoei collected more than 40 years ago in the southern part of the Gulf of Aqaba. Large-scale extract of this sample yielded four theonellamides, the known theopalauamide (4), as the major component, and three new metabolites, theonellamide J (1), 5-cis-Apoa-theopalauamide (2), and theonellamide K (3), as the minor components. The planar structure of these complex cyclic glycopeptides was elucidated by combination of 1D and 2D NMR techniques and HRESIMS. The absolute configuration of the amino acids was established by Marfey’s and advanced Marfey’s methods, and the absolute configuration of its galactose unit using “Tanaka’s method” for monosaccharides. The biological activity of the pure compounds was tested for antibacterial activity and for cytotoxicity to HTC-116 cell line. The compounds presented significant cytotoxicity against the HTC-116 cell line, illuminating the importance of the Apoa subunit for the activity.  相似文献   

磺酸基官能化介孔材料MSU的合成及其酸性研究     

杨谦  周大军 《湖南农业大学学报(自然科学版)》2007,33(4):492-495,509

为解决涉及一些较大分子的反应之固体酸催化问题,以价格便宜的硅酸钠为主要原料合成了磺酸基官能化介孔材料MSU,并采用固体核磁共振(SSNMR)等技术研究了所合成材料(MSU-SO3H)的结构和酸性.结果表明,合成的磺酸基官能化的MSU具有规整的介孔结构,其总体酸性略弱于微孔分子筛HZSM-5.  相似文献   

Taurine alone or in combination with fish protein hydrolysate affects growth performance,taurine transport and metabolism in juvenile turbot (Scophthalmus maximus L.)     

Yuliang Wei  Mengqing Liang  Houguo Xu  Keke Zheng 《Aquaculture Nutrition》2019,25(2):396-405

The study was conducted to investigate the effects of taurine (Tau) alone or in combination with fish protein hydrolysate (FPH) on growth performance, the expression of Tau transporter (TauT) and metabolic profile in juvenile turbot. FM, FPH0, FPH0+T, FPH10 and FPH10+T diets, respectively, contained 300, 150, 150, 80, and 80 g/kg fishmeal. FPH10 and FPH10+T diets contained 62 g/kg FPH. FPH0+T and FPH10+T diets were, respectively, prepared by supplementing the FPH0 and FPH10 diet formulations with 8 g/kg Tau. Specific growth rate was the highest in FM group and the lowest in FPH10 group. TauT mRNA levels in fish fed Tau supplemented diets were significantly lower than that in Tau unsupplemented diets. NMR‐based metabolomics analysis showed that Tau contents in liver of FPH0+T and FPH10+T were significantly higher than that of FM, FPH0 and FPH10. In muscle, Tau contents were significantly decreased in the FPH10+T versus FPH0 and the FPH10+T versus FPH10 comparisons. In conclusion, 62 g/kg FPH to replace fishmeal may not affect Tau synthesis, transport and metabolism. However, Tau supplemented alone or in combination with a certain level of FPH could reduce the requirement for Tau synthesis and transport and increased Tau levels in muscle and liver.  相似文献   

两种弧菌对菲律宾蛤仔代谢途径影响的比较研究     

刘小莉  侯承宗  来涌凯  高军  李洁  尚秋爽  龙静  邓小玉  邱文彬  孙虎山 《水产科学》2017,(2):143-147

采用基于核磁共振波谱技术的代谢组学技术,探索菲律宾蛤仔在受到鳗弧菌和灿烂弧菌感染的代谢物变化特征,构建菲律宾蛤仔对弧菌感染后的代谢网络调控图谱,并比较两种弧菌毒性效应的差异。试验结果表明,3种代谢物葡萄糖、谷氨酸、苏氨酸在两种弧菌感染时均发生了变化,表征鳗弧菌感染的代谢物为牛磺酸、精氨酸、酪氨酸、苯丙氨酸、赖氨酸、亮氨酸、异亮氨酸、缬氨酸;而表征灿烂弧菌污染的代谢物为甜菜碱、二甲基甘氨酸、胆碱、谷氨酸、亚牛磺酸。  相似文献   

用核磁共振研究浸种方法对水稻种子吸水量的影响     

宋平  杨涛  王成  宋鹏  潘大宇 《农业工程学报》2016,32(7):237-243

为寻求较佳浸种方法,该文应用低场核磁共振检测技术,研究了不同的浸种方式及浸种溶剂对水稻种子吸水量的影响。试验利用横向弛豫时间 T2反演谱分析了水稻种子的水分状态变化及吸水特性,发现浸种过程改变了水稻种子内部的水分分布情况,水稻种子吸水量对初始含水率差异不显著(P>0.05),但对各种浸种方法差异显著(P<0.05)。研究表明,采用连续浸种4 h、浸种3 h-晾干1 h-浸种1 h、浸种2 h-晾干1 h-浸种2 h及浸种2 h-晾干2 h-浸种2 h这4种不同的浸种方式时,浸种2 h-晾干1 h-浸种2 h的间歇浸种方式吸水率较高;采用清水、强氯精300倍液、饱和澄清石灰水、质量分数为40%福尔马林的50倍液、100倍液及200倍液6种不同的浸种溶液时,应用质量分数为40%福尔马林50倍液药剂时吸水率较高。低场核磁共振检测技术揭示了水稻种子含水量的影响因素,为浸种过程中吸水量的测定提供了一种有效的方法。  相似文献   

基于低场核磁和差示量热扫描的面条面团水分状态研究   总被引：3，自引：8，他引：3  

刘锐  武亮  张影全  张鹤岭  张波  黄柏林  魏益民 《农业工程学报》2015,31(9):288-294

为了解低水分面条面团中水分的存在状态,明确真空度及和面时间对水分状态的影响,该研究以3个小麦品种（济麦20、宁春4号、济麦22）磨制的面粉为材料,采用真空和面制作低水分面条面团（含水率35%）,采用低场核磁共振技术（LF-NMR,low-field nuclear magnetic resonance）和差示量热扫描（DSC,differential scanning calorimetry）2种技术,测定不同真空度（0、0.06、0.09 MPa）和搅拌时间（4、8、12 min）下面团中水分的形态和分布,并进一步分析2种技术测定水分形态结果的相关性。结果表明,在低水分面条面团中,水分主要以弱结合水形态存在。不同品种的小麦粉面团的水分形态及分布存在差异,强筋小麦粉（济麦20）制作面团的水分自由度较低。真空和面（0.06 MPa）可以促进水分与面筋蛋白的相互作用,降低面团中水分子流动性,促进水分结构化;而非真空或过高真空度均会导致面团中水分自由度增加。济麦20、济麦22小麦粉和面时间为8 min时,面团水分流动性较低;而宁春4号小麦粉面团在4 min时,水分自由度较低;继续搅拌,深层结合水减少、弱结合水增多。LF-NMR和DSC测得面团水分状态的结果具有一致性。LF-NMR测得的弱结合水峰面积百分比与DSC测得的可冻结水百分比具有相同的变化趋势（r=0.695）,且深层结合水峰面积百分比与非冻结水百分比具有相同的变化趋势（r=0.564）。研究结果为认识制面过程中水分的作用,优化和面工艺和调整产品特性提供参考。  相似文献   

Kinetic Parameters of Gross N Mineralization of Peat Soils as Related to the Composition of Soil Organic Matter   总被引：1，自引：0，他引：1  

Bentio Heru Purwanto  Akira Watanabe  Jong Foh Shoon  Ken-ichi Kakuda  Ho Ando 《Soil Science and Plant Nutrition》2005,51(1):109-115

Peat land has been considered as an alternative type of land for agricultural development especially in the tropics. In the present study, the N-supplying capacity, one of the most important soil properties in terms of crop production, of peat soils was examined. Ten peat soil samples were collected from Indonesia, Malaysia, and Japan. Gross N mineralization in the soil samples was estimated using a zero-order model, and kinetic parameters of mineralization were determined using a simple type model. Soil organic matter composition was investigated using ¹³C CPMAS NMR. Mineralization potential ( N ₀), apparent activation energy ( E _a), and mineralization rate constant ( k ) ranged between 571–2,445 mg kg⁻¹, 281–8,181 J mol⁻¹, and 0.009–0.020 d⁻¹, respectively. Although none of the parameters showed a significant correlation with the soil C/N ratio, a negative correlation was observed between the k value and the ratio of the proportion of alkyl C in total C to that of O -alkyl C estimated by ¹³C CPMAS NMR. The latter suggested that the k values were higher in the peat soils relatively rich in readily decomposable organic matter including carbohydrates.  相似文献   

Relationship between molecular characteristics of soil humic fractions and glycolytic pathway and krebs cycle in maize seedlings     

Serenella Nardi  Adele Muscolo  Salvatore Baiano  Alessandro Piccolo 《Soil biology & biochemistry》2007,39(12):3138-3146

A humic acid (HA) isolated from a volcanic soil was separated in three fractions of decreasing molecular size (I, II and III) by preparative high performance size exclusion chromatography (HPSEC). The molecular content of the bulk soil HA and its size fractions was characterized by pyrolysis-GC-MS (thermochemolysis with tetramethylammonium hydroxide) and NMR spectroscopy. All soil humic materials were used to evaluate their effects on the enzymatic activities involved in glycolytic and respiratory processes of Zea mays (L.) seedlings. The elementary analyses and NMR spectra of the humic fractions indicated that the content of polar carbons (mainly carbohydrates) increased with decreasing molecular size of separated fractions. The products evolved by on-line thermochemolysis showed that the smallest size fraction (Fraction III) with the least rigid molecular conformation among the humic samples had the lowest content of lignin moieties and the largest amount of other non-lignin aromatic compounds. The bulk HA and the three humic fractions affected the enzyme activities related to glycolysis and tricarboxylic acid cycle (TCA) in different ways depending on molecular size, molecular characteristics and concentrations. The overall effectiveness of the four fractions in promoting the metabolic pathways was in the order: III>HA>II>I. The largest effect of Fraction III, either alone or incorporated into the bulk HA, was attributed to a flexible conformational structure that promoted a more efficient diffusion of bioactive humic components to maize cells. A better knowledge of the relationship between molecular structure of soil humic matter and plant activity may be of practical interest in increasing carbon fixation in plants and redirect atmospheric CO₂ into bio-fuel resources.  相似文献   

Responses of surface SOC to long‐term experimental warming vary between different heath types in the high Arctic tundra     

Ji Young Jung  Anders Michelsen  Mincheol Kim  Sungjin Nam  Niels M. Schmidt  Sujeong Jeong  Yong‐Hoe Choe  Bang Yong Lee  Ho Il Yoon  Yoo Kyung Lee 《European Journal of Soil Science》2020,71(4):752-767

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