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The B3LYP/6-31G calculations on the four complexes show that the largest interaction energy is-13.98 kJmol^(-1) in the complex composed of HMX and hexaazacalix [3]-p-triarene [3]-2-amido-1, 3, 5-triazine. Results show that intermolecular interaction energies of azacalix [6] arenes with substituted groups are stronger than that without substituted groups, and intermolecular interaction energies of azacalix [6] arenes with amido groups are stronger than that with nitryl groups.

研究发现分子间相互作用能最大的复合物是六氮杂杯[3]-对-三芳烃[3]-2-氨基-1,3,5-三嗪与HMX所形成的复合物,最大相互作用能为-13.98 kJmol^(-1);而且带有取代基的复合物的相互作用能大于没有带取代基的复合物,带有氨基取代基的复合物的相互作用能大于带有硝基取代基的复合物。

The solubilities in some solvents were investigated and solubilization abilities of OCC for water-insoluble drugs were evaluated. The results show that the degree of substitution of carboxymethyl groups and octyl groups are determined to be 115.9% and 58.0%, respectively. OCC are insoluble in organic solvents while show a much better solubility in water and formed opalescence solutions, which increased the solubility of paclitaxel up to 500 folds in water. The drug loading and drug encapsulation efficiency of OCC are 34.6% and 89.9%, respectively.

所制备的OCC羧甲基取代度为115.9%,取代主要发生在6位羟基上;辛基取代度58.0%,取代主要发生在2位氨基上;与壳聚糖相比,OCC分子间/内氢键作用减弱;OCC在常用的有机溶剂中不溶,但在水中溶解度增加,能够形成具有淡蓝色乳光的纳米胶体溶液,对难溶性抗肿瘤药物紫杉醇具有优越的增溶能力,使紫杉醇在水中的溶解度提高近500倍,载药量34.6%,包封率为89.9%。

Cinnabarinus at 150 mg/L.The influences on bioactivity of substituted pyrazole and pyrimidine were discussed respectively: pyrazoles substituted with phenyls at 3 position had higher activity than thiophen and compounds with R_1=methyl had higher activity than that with R_1= hydrogen, pyrimidines substituted with methyl at 2 (R_3) and 5 (R_3) position and phenyl at 6 position were most active.

本论文对吡唑及嘧啶取代基对活性的影响分别进行了讨论,可知:吡唑3位为取代苯基的化合物杀菌活性优于取代噻吩的,吡唑4位(R_1)为甲基的杀菌活性高于R_1为氢的活性;嘧啶的2位(R_3)为甲基,5位(R_1)为甲基,6位为无取代基的苯基时活性最好。

New sulfonyloxadiazolones have the formula, in which A stands for hydrogen, sulphur,-SO-,-SO2- or a group, in which R stands for hydrogen or alkyl; R stands for optionally substituted cycloalkyl, cycloalkenyl or aryl; and R stands for optionally substituted alkyl, alkenyl, dialkylamino or aryl.

本发明涉及式新的磺酰基__二唑酮,其中,A代表氧、硫、-SO-、-SO 2 -或基团,其中R 3 代表氢或烷基;R 1 代表任选被取代的环烷基,任选被取代的环烯基或任选被取代的芳基;和R 2 代表任选被取代的烷基,链烯基,二烷基氨基或芳基。

The invention concerns a process for preparing heterocyclic carbenes of general formula in which R1, R2, R3 and R4 are identical or different and mean saturated or unsaturated, straight-chain, branched or cyclic, unsubstituted or substituted C1-C10 alkyl, C2-C5 alkylidene, C2-C5 alkylidine, C7-C19 aralkyl or C6-C14 alkyl groups, R3 and R4 can also stand for hydrogen or form jointly anellated, substituted or unsubstituted groups with between 3 and 7 carbon atoms and X stands for carbon or nitrogen, R3 being dropped if X is nitrogen.

本发明涉及一种制备通式Ⅰ的杂环碳烯的方法,其中在通式Ⅰ中,R1、R2、R3和R4是相同的或不同的,并且是饱和的或不饱和的,直链、支链或环状的,未取代取代的C1-C10-烷基、C2-C5-亚烷基、C2-C5-次烷基、C7-C19-芳烷基或C6-C14-芳基基团,R3和R4可以是氢或它们一起形成具有3-7个碳原子的稠合的、取代或未取代的基团,X是碳或氮,并且当X是氮时,不存在R3。

Result showed that tetrasubstituted calix [4] arenes in lower rim were stronger complex abilities than bisubstituted calix [4] arene with transition metal, heavy metal and rare earth ions. But when introducing the aminephenolicalcohols in the 1, 3-bisubstituted calix [4] arenes, the complex abilities were improved.

结果表明:在Lower rim上四取代的杯[4]芳烃配体比1,3-二取代的杯[4]芳烃配体对过渡金属离子,重金属离子及稀土离子有更好的配位能力,但当1,3-二取代取代基上引入醇胺链型配体时,对金属离子也有很好的配位能力。

Optically active cyclophane s, such as helical molecules and three-dimensional, cagelike cyclophanes have been the subject of extensive investigation from the standpoints of structural chemistry and material science.

本论文在大量的文献调研和本实验室过去研究结果的基础上,设计了由2,2'-二取代-1,1'-联萘和2,6-二取代吡啶,1,4-二取代苯,4,4'-二取代联苯三种不同连接桥通过炔键链接构筑的拓扑有趣的光学活性环芳化合物-四联萘笼状分子。

The major products were methane, ethylene, propylene, butylene, butadiene, cyclopentadiene, benzene, toluene, styrene, vinyl-substituted cyclopentene derivatives and C5/C6 isomers (pentadiene, methyl-substituted cyclopentene derivatives, cyclohexene, hexadiene and methyl-substituted cyclopentadiene derivatives), and the main primary products were determined to be C1~C4 compounds, cyclopentadiene, benzene, toluene and vinyl-substituted cyclopentene derivatives.

热裂解主要产物为甲烷、乙烯、丙烯、丁烯、丁二烯、环戊二烯、苯、甲苯、苯乙烯、环戊烯的乙烯基取代物及C5, C6异构体(戊二烯、环戊烯的甲基取代物、环己烯、己二烯和环戊二烯甲基取代物),其中, C1~C4、环戊二烯、苯、甲苯、乙烯基取代环戊烯为初始产物。

The major products were methane, ethylene, propylene, butylene, butadiene, cyclopentadiene, benzene, toluene, styrene, vinyl-substituted cyclopentene derivatives and C5/C6 isomers pentadiene, met...

热裂解主要产物为甲烷、乙烯、丙烯、丁烯、丁二烯、环戊二烯、苯、甲苯、苯乙烯、环戊烯的乙烯基取代物及C5,C6异构体(戊二烯、环戊烯的甲基取代物、环己烯、己二烯和环戊二烯甲基取代物),其中,C1~C4、环戊二烯、苯、甲苯、乙烯基取代环戊烯为初始产物。

The mole fractions of unsubstituted, monosubstituted, disubstituted, and trisubstituted anhydroglucose units are in very good agreement with Spurlin model during the determined range.

在测量的范围内,未取代、一取代、二取代和三取代无水葡萄糖单元的摩尔分数分布和Spurlin模型非常吻合。

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