Sobre o uso de métodos quimiométricos em química combinatória

Combinatorial chemistry has emerged as a tool to circumvent a major problem of pharmaceutical industries to discover new lead compounds. A rapid and massive evaluation of a myriad of newly synthesised compounds can be carried out. Combinatorial synthesis leads to high throughput screening en masse towards another myriad of biological targets. The design of a set of compounds based upon combinatorial chemistry may be envisaged by using of QSPR-SIMCA and QSAR-SIMCA as tools for classification purposes. This work deals with the definition and establishment of a spanned substituent space (SSS) that reduces the analogue numbers with no exclusion of global content. The chemical diversity may be set properly within a specified pharmacological field. This allows a better use of its potentiality without loosing information.

Triterpenóides pentacíclicos de Mentha villosa: identificação estrutural e atribuição dos deslocamentos químicos dos átomos de hidrogênio e carbono

The structures of seven oleanene and ursene triterpenoids (1-7) isolated from aerial parts of Mentha villosa were identified. In addition, the complete ¹H and 13C resonance assignments of these triterpenoids were accomplished using 1D and 2D NMR spectroscopic experiments.

Proposição, validação e análise dos modelos que correlacionam estrutura química e atividade biológica

The present paper aims to bring under discussion some theoretical and practical aspects about the proposition, validation and analysis of QSAR models based on multiple linear regression. A comprehensive approach for the derivation of extrathermodynamic equations is reviewed. Some examples of QSAR models published in the literature are analyzed and criticized.

Constituintes químicos isolados de simira glaziovii (K. schum) steyerm. e a atribuição dos deslocamentos químicos dos átomos de carbono e hidrogênio do alcalóide ofiorina e seus derivados

Chromatographic fractionation of bark extracts from Simira glaziovii (Rubiaceae) afforded the steroids beta-sitostenone, stigmastenone, beta-sitosterol and stigmasterol, methyl trans-4-hidroxy-3-methoxycinamate (1), the alkaloids harmane (2) and the new stereoisomer of ophiorine B (3). The structures were established by ¹H and 13C NMR, including 2D techniques and mass spectral analysis, of the natural products and pentaacetyllyalosidic acid (4a) and beta-carboline monoterpene tetraacetylglucoside (5, 1,22-lactamlyaloside) derivatives obtained by chemical transformations.

Kolmiulotteisen konenakojärjestelmän soveltuminen matkapuhelimen alikokoonpanojen testaukseen massatuotannossa

Tässä diplomityössä tutkitaan kolmiulotteisen konenak6järjestelmän soveltuvuutta matkapuhelimien alikokoonpanojen testaukseen massatuotannossa. Tavoitteena oli saada tietoa 3D järjestelmän käytettävyydestä suorituskyvyn ja kapasiteetin suhteen sekä selvittää järjestelmän joustavuutta testattavia tuotteita vaihdettaessa. Haluttiin myös selvittää, että ratkaiseeko 3D järjestelmä käytössä olevan 2D järjestelmän kanssa ilmenneitä ongelmia Järjestelmän suorituskykyä tutkittiin tekemällä testiajoja, joista saatuja tuloksia analysoitiin tilastollisella laadunvalvontaohjelmistolla. Varsinaisen kehitystyön teki konenäköjärjestelmiin erikoistunut alihankkija, jolla on kokemusta 3D testauksesta muilta teollisuuden aloilta. Matkapuhelimien alikokoonpanojen testauksessa laatukriteerit ja tarkkuusvaatimukset ovat kuitenkin liian kovia saavutettaviksi 3D lasertriangulaatioon perustuvaa testausjärjestelmää käytettäessä

Metabólitos secundários de Protium heptaphyllum march

Phytochemical investigation of the resin, fruits, leaves, and trunk of Protium heptaphyllum led to the isolation of the monoterpene p-menth-3-ene-1,2,8-triol, alpha and beta amyrin, quercetin, brein, quercetin-3-O-rhamnosyl, (-) catechin and scopoletin. Their structures were established by 1D and 2D NMR spectroscopy and comparison with published data.