Reducing Molecular Flexibility by Cyclization for Elucidation of Absolute Configuration by CD Calculations: Daurichromenic Acid [0.03%]
通过环化减少分子柔性以进行圆二色谱计算绝对构型的研究：Daurichromenic酸为例
Attila Mándi,Mahadeva M M Swamy,Tohru Taniguchi et al.
Attila Mándi et al.
Circular dichroism (CD) calculations of flexible natural products have been difficult because of the large number of low-energy conformers and ambiguous Boltzmann distributions. In this article, through electronic (ECD) and vibrational (VCD...
Shane Nichols,Alexander Martin,Joshua Choi et al.
Shane Nichols et al.
Ethylenediammonium sulfate (EDS) crystals were grown from aqueous solution and cleaved into thin (100-500 micron) plates. The 422 point group of EDS was confirmed by X-ray diffraction. The constitutive relations of EDS crystals were determi...
Anticonvulsant Activity of Enantiomeric N-trans-Cinnamoyl Derivatives of 2-Aminopropan-1-ols and 2-Aminobutan-1-ols [0.03%]
N-(反式肉桂酰)衍生的2-氨丙醇和2-氨丁醇对映体的抗惊厥作用
Agnieszka Gunia-Krzyżak,Ewa Żesławska,Wojciech Nitek et al.
Agnieszka Gunia-Krzyżak et al.
Epilepsy, one of the most frequent neurological disorders, is still insufficiently treated in about 30% of patients. As a consequence, identification of novel anticonvulsant agents is an important issue in medicinal chemistry. In the presen...
Enantioselectivity in Developmental Toxicity of rac-metalaxyl and R-metalaxyl in Zebrafish (Danio rerio) Embryo [0.03%]
外消旋金属鞍酰胺和R-金属鞍酰胺的发育毒性中的对映选择性研究：斑马鱼胚胎模型
Yinjun Zhang,Yi Zhang,An Chen et al.
Yinjun Zhang et al.
Enantioselectivity of chiral pesticides in environmental safety has attracted more and more attention. In this study, we evaluated the enantioselective toxicity of rac-metalaxyl and R-metalaxyl to zebrafish (Danio rerio) embryos through var...
Alteration of the Enantioselective Toxicity of Diclofop Acid by Nonylphenol: Effect on Ascorbate-Glutathione Cycle in Microcystis Aeruginosa [0.03%]
丁基苯酚改变双草醚酸手性选择毒性对微囊藻中抗坏血酸谷胱甘肽循环的影响
Qiong Zhang,Qin Song,Jialiang Li et al.
Qiong Zhang et al.
The enantioselective effects of chiral compounds have been the subject of extensive studies in recent years due to their important implications for contaminant behavior and risk as well as the design of drug and pesticide formulations. The ...
Structural Analysis Using Chiroptical Spectroscopy: Insights and Cautions [0.03%]
手性光谱法在结构解析中的应用、启示及注意事项
Prasad L Polavarapu
Prasad L Polavarapu
Chiroptical spectroscopy has evolved into a promising tool for chiral molecular structural determination in the last four decades. Determination of the absolute configurations (ACs) of bromochlorofluoromethane and [(2) H1 ,(2) H2 ,(2) H3 ]-...
Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra [0.03%]
TDDFT计算ECD光谱指配绝对构型的良好计算实践
Gennaro Pescitelli,Torsten Bruhn
Gennaro Pescitelli
Quantum-mechanical calculations of chiroptical properties have rapidly become the most popular method for assigning absolute configurations (AC) of organic compounds, including natural products. Black-box time-dependent Density Functional T...
Enantiomeric 4-Acylamino-6-alkyloxy-2 Alkylthiopyrimidines As Potential A3 Adenosine Receptor Antagonists: HPLC Chiral Resolution and Absolute Configuration Assignment by a Full Set of Chiroptical Spectroscopy [0.03%]
4-酰胺基-6-烷氧基-2-烷基硫代嘧啶对映体类A3腺苷受体拮抗剂：高效液相色谱拆分及圆二色光谱等全集旋光谱学表征绝对构型研究
Daniela Rossi,Rita Nasti,Annamaria Marra et al.
Daniela Rossi et al.
The chiral separation of enantiomeric couples of three potential A3 adenosine receptor antagonists: (R/S)-N-(6-(1-phenylethoxy)-2-(propylthio)pyrimidin-4-yl)acetamide (), (R/S)-N-(2-(1-phenylethylthio)-6-propoxypyrimidin-4-yl)acetamide (), ...
Impact of Chiral Bioanalytical Methods on the Bioequivalence of Ibuprofen Products Containing Ibuprofen Lysinate and Ibuprofen Base [0.03%]
含异丁苯丙酸赖尼钠和异丁苯酸 racemate原料药产品的生物等效性受手性生物分析方法影响的研究
Alfredo García-Arieta,Juan Manuel Ferrero-Cafiero,Montse Puntes et al.
Alfredo García-Arieta et al.
The purpose was to assess the impact of the use of a chiral bioanalytical method on the conclusions of a bioequivalence study that compared two ibuprofen suspensions with different rates of absorption. A comparison of the conclusion of bioe...
Randomized Controlled Trial
Chirality. 2016 May;28(5):429-33. DOI:10.1002/chir.22598 2016
Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach [0.03%]
用简化的时间依赖性DFT计算[16]螺旋烃的电子圆二色谱：单一结构近似之外的观点
Christoph Bannwarth,Jakob Seibert,Stefan Grimme
Christoph Bannwarth
The electronic circular dichroism (ECD) spectrum of the recently synthesized [16]helicene and a derivative comprising two triisopropylsilyloxy protection groups was computed by means of the very efficient simplified time-dependent density f...