发现物

The initial interaction modes of pyreno[2,1-b]pyrrole and its dimeric derivative with F in MeCN can be understood as hydrogen-bonded complexes. Excess F ions promotes deprotonation of N-protons and results in the bathochromic changes in both absorption and fluorescence spectra.

实验过程中发现，在初始模式中，芘骈吡咯及双芘骈吡咯与氟离子形成氢键附合物；之后加入的氟离子，因其带有极强的碱性，将促使吡咯官能基中氮上氢进行去质子化，而造成吸收及萤光光谱的红位移现象。

In this thesis,the AM1,MNDO,MINDO/3(mainly AM1)and INDO/S-CI semiempirical MO methods were used toinvestigate the excited-state intramolecular protontransfer reactions of salicylic acid derivatives—salicylic acid,methyl salicylate,salicylaldehyde,o-hydroxyaceto-phenone,salicylamide and 3-hydroxy-picolinamide (6 conformers and 2-3 anion species);2-(2'-hydroxy-5' methylphenyl) benzotriazole(4 conformers),2-(2' hydroxyphenyl) benzimidazole (3 conformers and 3anion species),Bis-2,5-(2-benzoxazolyl)hydroquinone(3 conformers),2-(2'-hydroxyphenyl)benzothiazole(2conformers) and 7-azaindole dimer (2 conformers).Theinvestigations were described as follows.Geometry optimization,relative stability andhydrogen bonding energy First,for sylicylic acid derivative molecules,the AM1,MNDO and MINDO/3 methods were used toinvestigate ground-state geometry optimization,energies,relative stabilities and hydrogen-bondingenergies on the five kinds of the molecules(designing 6 conformers and 2-3 anion species).Comparing with experimental data,the optimizedgeometry,the order of stability,the hydrogen-bonding energies and the distances between O-O in O-H..O hydrogen bonds by AM1 method were in agreementwith the experimental data,however,the C-C bondlengths optimized by MNDO and MINDO/3 were longer,C-O and O-H bond lengths were shorter;for C-N bondlengths,the results opitimized by MNDO method werethe same as those by AM1 method,nevertheless the C-Nbond lengths given by MINDO/3 method were muchshorter.For some sylicylic acid derivatives(e.g.methyl salicylate,salicylamide),the order ofstabilities on the conformers given by MNDO andMINDO/3 methods were not in agreement with theexisting conformers deduced by experimental methods,and the hydrogen bonding energies calculated by MNDO.and MINDO/3 methods were smaller.Second,the studyon the other systems found that the optimizedgeometry of the proton-transfered product with INDOmethod could not be obtained,only could theoptimized geometry of reactant be obtained,and thecalculated hydrogen bonding energies were greater.Many results of calculation indicated that the studyon the excited-state intramolecular proton transferreaction system using AM1 method was suitable andreliable.

本论文用AM1、MNDO、MINDO/3（主要是AM1）和INDO/S-CI半经验分子轨道方法对水杨酸衍生物系列——水杨酸、水杨酸甲酯、水杨醛、O-羟基乙酰苯酮、水杨酰胺和3-羟基吡啶酰胺（6种异构体和2-3种阴离子）；2-（2'-羟基-5'-甲基苯基）苯并三〓唑（4种异构体）；2-（2'-羟基苯基）苯并咪唑（3种异构体和3种阴离子）；2，5-二间氮杂氧茚氢醌（3种异构体）；2-（2'-羟基苯基）间〓杂硫茚（2种异构体）和7-〓吲哚二体（2种异构体）的激发态分子内质子转移反应在以下几个方面进行了较系统的理论研究：几何构型优化和相对稳定性及氢键能首先以水杨酸衍生物系列分子为例，用AM1、MNDO和MINDO/3方法考察了5种分子（每种分子设计6种异构体和2-3种阴离子）的基态几何构型优化，能量、相对稳定性和氢键能计算，通过和实验数据进行比较，AM1方法给出的优化几何构型、稳定性次序、氢键能和O—H。。。O氢键的0—0距离与实验数据吻合最好，MNDO和MINDO/3方法优化的C-C键长偏长，C-O键和O-H键长偏短；对于C-N键长，MNDO和AM1优化结果差别不大，而MINDO/3给出了过短的C-N键长，MNDO和MINDO/3方法给出的有些水杨酸衍生物分子（如水杨酸甲酯和水杨酰胺）异构体的稳定性次序和实验上推测的可存在异构体结果不一致，MNDO和MINDO/3方法给出的氢键能偏低，对其他体系的研究发现INDO方法常常不能得到质子转移产物的优化几何构型，只能得到反应物的优化构型，并且估算的氢键能偏高，大量的计算结果表明AM1方法对本论文研究的激发态分子内质子转移反应体系是适宜和可靠的。

B. Purulent endocervical discharge and/or acute cervical motion andadnexal tenderness by bimanual examination is strongly suggestiveof PID.

B。 宫颈内脓性分泌物流出，和/或双合诊时发现宫颈举痛、附件压痛，都强烈支持盆腔炎的诊断。

B. Purulent endocervical discharge and/or acute cervical motion and adnexal tenderness by bimanual examination is strongly suggestive of PID.

B。 宫颈内脓性分泌物流出，和/或双合诊时发现宫颈举痛、附件压痛，都强烈支持盆腔炎的诊断。

An inclusion complex -BINOL--Omeprazole or -BINOL--Omeprazole was first obtained from racemic omeprazole with chiral host --or --2, 2'- dihydroxy-1, 1'-binaphthyl in high selectivities, and thus both optically pure enantiomers of omeprazole were prepared as syrup with more than 99% enantiomeric excess, the overall yields of both two enantiomers are more than 60%.

首次发现光学纯R--或s--联二萘酚高效识别并包结R--或S--奥美拉唑，形成包结络合物的现象，并首次将包结拆分法应用于手性苯并咪唑类抗溃疡药物的制备，用一种构型的光学纯联二萘酚直接拆分奥美拉唑，可同时得到油状或糖浆状e.e。

It was found that when the 2,2'-bipyridyl was used as a ligand for metal complex formation,an abnormal new peak was observed obviously whether in fluorescence or absorption spectrum.It indicated that a new species was formed owing to the reaction between them.

发现当以联吡啶为络合物配体时，无论荧光和吸收光谱中均出现反常的新峰，这和 1-溴乙基苯与吡啶间发生了成盐反应有关。

The results showed that after intragastric administration of DS-Borneol, the absorption and elimination of Borneol stepped down. Bornyl acetate was found as the metabolite of Borneol in rabbits plasma by GC-MS.

同时发现血浆中产生代谢新物质，经GC-MS法鉴定，确定该物质为冰片代谢物—乙酸冰片酯。

Bis-(2,3-dibromo-4,5-dihydroxy-phenyl)-methane is a natural bromophenol with significant inhibition against PTP1B IC_(50=2.4μmol/L, which was isolated from the ethanol extract of red algae Rhodomela confervoides.

双-(2，3-二溴-4，5-二羟基苯基)-甲烷是从松节藻醇提物中分离鉴定出的溴酚类化合物，体外活性筛选发现，它具有极强的蛋白酪氨酸磷酸酶1B(PTP1B)抑制活性IC_(50=2.4μmol/L。

The modified QCM sensors were used to recognize the butylamine isomers in gas. The results showed that the QCM coated with both compounds had preferential affinity to n -butylamine, then i -butylamine, t -butylamine in the range of low concentrations, indicating that in the recognition process, the steric hindrance effect played an important role when forming complex with guest molecules.

修饰的QCM传感器用于识别气相中不同的丁胺异构体，结果发现，在小浓度范围之内上述两种化合物修饰的QCM均优先吸附正丁胺，之后依次为异丁胺和叔丁胺，表明在形成主客体化合物的识别过程中，空间位阻效应是一个重要因素；当分析物浓度增大时，丁胺的极性和磁性成为分子识别的主要因素。

Name of appearance of the chemical composition that determined all sorts of synthesis outcome according to chemical analysis and XRD analysis data, substance, lens of report of use emissive scanning is calcic to 6 kinds of boric acid microscopical form appearance, grain size undertook token, those who discover them is microscopical form appearance, grain size has very big different.

根据化学分析和XRD分析数据确定了各种合成产物的化学组成、物相名称，用场发射扫描电镜对六种硼酸钙的显微形貌、颗粒大小进行了表征，发现它们的显微形貌、颗粒大小有很大的不同。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。