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61.
Jiazhong Li Shuyan Li Beilei Lei Huanxiang Liu Xiaojun Yao Mancang Liu Paola Gramatica 《Journal of computational chemistry》2010,31(5):973-985
In the quantitative structure‐activity relationship (QSAR) study, local lazy regression (LLR) can predict the activity of a query molecule by using the information of its local neighborhood without need to produce QSAR models a priori. When a prediction is required for a query compound, a set of local models including different number of nearest neighbors are identified. The leave‐one‐out cross‐validation (LOO‐CV) procedure is usually used to assess the prediction ability of each model, and the model giving the lowest LOO‐CV error or highest LOO‐CV correlation coefficient is chosen as the best model. However, it has been proved that the good statistical value from LOO cross‐validation appears to be the necessary, but not the sufficient condition for the model to have a high predictive power. In this work, a new strategy is proposed to improve the predictive ability of LLR models and to access the accuracy of a query prediction. The bandwidth of k neighbor value for LLR is optimized by considering the predictive ability of local models using an external validation set. This approach was applied to the QSAR study of a series of thienopyrimidinone antagonists of melanin‐concentrating hormone receptor 1. The obtained results from the new strategy shows evident improvement compared with the commonly used LOO‐CV LLR methods and the traditional global linear model. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 相似文献
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63.
本文综述甲状腺激素相关研究的进展 ,探讨碘在甲状腺激素与细胞内激素受体蛋白结合中的结构作用。文中评述了关于甲状腺激素与血浆运载蛋白和细胞内受体蛋白结合的溶液亲合性、结构研究和甲状腺激素碘代酚环的分子识别特性与碘的结构效应模拟研究的数据结果 ,并就碘对激素 受体蛋白结合的结构作用提出了作者的观点 相似文献
64.
Jan Vícha Michal Maloň Petra Veselá Otakar Humpa Miroslav Strnad Radek Marek 《Magnetic resonance in chemistry : MRC》2010,48(4):318-322
The 1H and 13C NMR resonances of 16 purine glucosides were assigned by a combination of one‐ and two‐dimensional NMR experiments, including gs‐COSY, gs‐HSQC, and gs‐HMBC, in order to characterize the effect of substituent and the position of glucose unit on the NMR chemical shifts. In addition, 15N NMR chemical shifts for selected derivatives were investigated by using 1H? 15N chemical shift correlation techniques. To map the influence of sugar moiety on the directly bonded nitrogen atom, selected N9‐glucosides and their ribose analogs were compared. Characteristic long‐range 1H? 15N coupling constants, measured by using 1H? 15N gradient‐selected single‐quantum multiple bond correlation (GSQMBC), are also reported and discussed. All compounds investigated here belong to cytokinins, an important group of plant hormones. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
65.
某些雄性激素和同化激素能在不同条件下吸附在静汞电极上。具有17-羟基的化合物仅在带负电的电极表面吸附;而具有17-酯化基团的化合物则在开路下即可进行吸附。所吸附的激素在电位扫描时,于-1.3-1.5V之间可被还原。因此,采用吸附伏安法可以灵敏地测定不同类型的激素。本文拟定了分析条件并测定了药片中激素的含量,同时也探讨了检测尿样中同化激素的可能性。 相似文献
66.
《Electroanalysis》2003,15(13):1121-1128
Melatonin hormone plays an important role in many distinct physiological functions. A fully validated, sensitive and reproducible square‐wave cathodic adsorptive stripping voltammetric procedure was described for determination of melatonin in bulk form, tablets and human serum. The procedure was based on the reduction of the adsorptive hormone onto a hanging mercury drop electrode. Reduction behavior of melatonin was studied in both Britton‐Robinson (pH 2–11) and acetate (4.5–5.5) buffers. Acetate buffer of pH 5.0 was found reasonable as a supporting electrolyte for assay of the drug. The square‐wave cathodic adsorptive stripping voltammogram of melatonin showed a single well‐defined peak at ?1.45 V (vs. Ag/AgCl/KCls) using an accumulation potential of ?0.65 V. This peak may be attributed to the reduction of C?O double bond of the amide functional group of the reactant molecule. A mean recovery for 1×10?8 M melatonin in bulk form followed 30 s accumulation of 98.87%±0.78 and a detection limit of 3.13×10?10 M were achieved. The proposed procedure was successfully applied for the determination of the drug in tablets and human serum with mean recoveries of 97.68%±0.57 and 101.67%±0.85, respectively. A detection limit of 8.80×10?10 M was achieved for the determination of the drug in human serum. Results of the proposed method were comparable and coincided with those obtained by reported method. Vitamin B6 and common excipients, which are co‐formulated with melatonin, did not interfere. Also the effect of some interfering compounds such as serotonin, tryptophan and 5‐hydroxytryptophan on the determination of melatonin in human serum was studied, and all have no significant effect on the assay recovery. 相似文献
67.
1-Napthoxyacetic acid crystallizes in the centrosymmetric space group C2/c (No. 15) with cell dimensions of a=14.273(2)Å, b=5.845(1)Å, c=24.211(1)Å, =105.815(2)°. The structure of the title compound reveals a carboxyl group-naphthalene ring dihedral angle of 4.85(14)°, O—H- - -O hydrogen bonded dimer, hydrogen bond distance of 2.640(2)Å, hydrogen bond angle of 172(2)°, and a cis configuration of O2 (double bond) and O3 relative to the C11—C12 bond all of which indicate that the title compound may be effective as a plant growth hormone. 相似文献
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69.
报道了一种同时筛选、定量和确证黄鳝中的11种性激素的灵敏、特异可靠的检测方法。对5.0 g肌肉样品,采用β-葡糖苷酸酶(来自Helix pomatia)对提取物水解后,经叔丁基甲醚提取,正己烷脱脂,再经C18小柱和NH2小柱净化,七氟丁酸酐对其进行衍生,最后利用GC-MS进行检测。采用外标法定量,通过对空白样品添加标准品,使之理论含量为1.00,2.50和5.00μg.kg-1,检出限在0.50~1.00μg.kg-1,平均回收率范围为56%~103%,平均相对标准偏差范围为3.1%~29.5%。对不同批次添加水平为1.00μg.kg-1的回收率进行比较,相对标准偏差范围为4.8%~22.2%,重复性好。因此,本方法对目前动物源食品中的性激素监督检验非常有用。 相似文献
70.
An unconventional approach to constructing spiroketals via ring-closing metathesis of cyclic ketals is described here. This method possesses good generality with no loss of stereochemical integrity at the spiro center under standard RCM conditions. This approach has been applied to the synthesis of an insect pheromone to demonstrate its synthetic potential. 相似文献