title: Palmarumycins BG1-BG7 and preussomerin BG1: establishment of their absolute configurations using theoretical calculations of electronic circular dichroism spectra.
abstract: Palmarumycins BG1-BG7 (1-7), seven new compounds related to palmarumycins, were isolated from the aerial parts of Bruguiera gymnorrhiza as well as a new preussomerin derivative BG1 (8). The structures of these compounds were determined mainly by the analysis of their NMR and MS data, and their relative configurations were assigned on the basis of their (3)J(H,H) coupling constants. Compounds 4 and 7 have a sulfate group that is unprecedented among members of spirodioxynaphthalene-type natural products. The absolute configurations of 1-8 were determined by TDDFT CD calculations of the solution conformers. Compound 5 displayed inhibitory activity against HL 60 and MCF-7 cell lines.
authors.affiliation: State Key Laboratory of Drug Research Institute of Materia Medica Chinese Academy of Sciences, Zu Chong Zhi Road 555 Zhangjiang Hi-Tech Park, Shanghai 201203, P. R. China.
authors.forename: You-Sheng
authors.initials: YS
authors.lastname: Cai
authors.forename: Tibor
authors.initials: T
authors.lastname: Kurtán
authors.forename: Ze-Hong
authors.initials: ZH
authors.lastname: Miao
authors.forename: Attila
authors.initials: A
authors.lastname: Mándi
authors.forename: István
authors.initials: I
authors.lastname: Komáromi
authors.forename: Hai-Li
authors.initials: HL
authors.lastname: Liu
authors.forename: Jian
authors.initials: J
authors.lastname: Ding
authors.forename: Yue-Wei
authors.initials: YW
authors.lastname: Guo
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology; D002942:Circular Dichroism; D004583:Electrons; D018922:HL-60 Cells; D006576:Heterocyclic Compounds, 4 or More Rings / Q000737:chemistry*; D006801:Humans; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013141:Spiro Compounds / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology
chemical_list: D000970:Antineoplastic Agents; D006576:Heterocyclic Compounds, 4 or More Rings; D013141:Spiro Compounds; C558801:preussomerin BG1