Thesis (Ph. D.)--Dept. of Pharmacology, University of Sydney, 1999. / Title from title screen. Interactive three dimensional molecular data and multiple colour images. Text presented in Hypertext Markup Language (.htm); images in standard formats (.jpg, .gif); molecules presented mostly as Cambridge Protein Data Bank format (.pdb); some molecules presented in alternative X. Mol cartesian co-ordinates format (.xyz); search facility in PERL script. Includes bibliographical references. A printed form was produced with limited features as a Faculty requirement; may also be issued in CD-ROM.

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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / The regioespecific synthesis of a series of 14 N-acylated enaminones (52-88%) from the acylation reaction of secondary β-enamino ketones [RC(O)CH=CHNR1R2; R = Ph, 4- FC6H4, 4-NO2C6H4, thien-2-yl, CCl3, CF3; R1 = H; R2 = Bn, Ph, 4-NO2C6H4] with trifluoroacetic anhydride or ethyl oxalyl chloride in pyridine is reported. On the other hand, when tertiary enaminone precursors [R = Ph, 4-MeC6H4, 4-MeOC6H4, 4-BrC6H4, 4-ClC6H4, 4-FC6H4, 4-O2NC6H4, thien-2-yl, benzofur-2-yl, CCl3, CF3; R1,R2 = Me] were used, the acylation reaction led to a series of 17 C-acylated enaminones (75-95%). A series of 4-substituted-1H-pyrazole-5-carboxylates (73-94%) were obtained regiospecifically from the cyclocondensation reaction of non symmetrical enaminodiketones [RC(O)C(=CHNMe2)C(O)CO2Et; R = Ph, 4-MeOC6H4, 4-ClC6H4, 4-FC6H4, 4-O2NC6H4, thien-2-yl, benzofur-2-yl, CCl3, CF3] with tert-butylhydrazine or carboxymethylhydrazine. The reaction of these pyrazole-5-carboxylates (R = 4-MeOC6H4, 4-FC6H4, benzofur-2-yl, CF3) with hydrazine lead to synthesis of 4- substituted-pyrazolo[3,4-d]pyridazinones (74-96%). In addition, the reaction of enaminodiketones (R = Ph, 4-MeC6H4, 4-MeOC6H4, 4-BrC6H4, 4-ClC6H4, 4-FC6H4, 4- O2NC6H4, thien-2-yl, benzofur-2-yl) with 3-amino-5-methylpyrazole was performed, where a series of pyrazolo[1,5-a]pyrimidine-7-carboxylates were obtained regiospecifically (53-79%). / A síntese de uma série de 14 enaminonas N-aciladas regioespecificamente (52-88%) foi realizada a partir da reação de acilação de enaminonas secundárias [RC(O)CH=CHNR1R2; R = Ph, 4-FC6H4, 4-NO2C6H4, tien-2-il, CCl3, CF3; R1 = H; R2 = Bn, Ph, 4-NO2C6H4] com anidrido trifluoracético e com cloreto de etil oxalila em piridina. Quando foram utilizados como precursores enaminonas terciárias [R = Ph, 4-MeC6H4, 4-MeOC6H4, 4-BrC6H4, 4-ClC6H4, 4-FC6H4, 4-O2NC6H4, tien-2-il, benzofur-2-il, CCl3, CF3; R1,R2 = Me] a reação de acilação levou à obtenção regioespecífica de 17 enaminonas C-aciladas (75-95%). Uma série de 5-carboxietil-1H-pirazol 4-substituídos foi obtida regioespecificamente (73-94%) a partir da ciclocondensação das enaminodicetonas não simétricas [RC(O)C(=CHNMe2)C(O)CO2Et; R = Ph, 4-MeOC6H4, 4-ClC6H4, 4-FC6H4, 4-O2NC6H4, tien-2-il, benzofur-2-il, CCl3, CF3] com tert-butilidrazina ou carboximetilidrazina. A reação destes pirazóis (R = 4-MeOC6H4, 4-FC6H4, benzofur-2-il, CF3) com hidrazina monoidrato levou à síntese de pirazolo[3,4-d]piridazinona 4- substituídas (74-96%). Também foi realizada a reação de ciclocondensação de enaminodicetonas (R = Ph, 4-MeC6H4, 4-MeOC6H4, 4-BrC6H4, 4-ClC6H4, 4-FC6H4, 4-O2NC6H4, tien-2-il, benzofur-2-il) com 3-amino-5-metilpirazol onde as 7-carboxietilpirazolo[1,5-a]pirimidinas 6-substituídas foram obtidas regioespecificamente (53-79%).