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Single crystal X-ray structure of 11-acetoxy-4-deoxyasbestinin B
Abstract
The crystal structure of 11-acetoxy-4-deoxyasbestinin B (C22H34O4, Mr=362.49) crystallized in the orthorhombic space group P212121 with a=10.923(5)Å, b=11.127(5)Å, c=17.047(5)Å, V=2072(3)Å3, Z=4, Dx=1.163g/cm-3. Mo Kα radiation was used for data collection at room temperature. The final R=0.042 for 2464 observed reflections. The stereochemical assignments of the molecule from the 2-D NMR data are verified totally by the overall geometry of the molecule obtained from the X-ray diffraction analysis.
The structures of four novel asbestinin diterpenes isolated in the toxic extracts of the Caribbean gorgonian Briareum asbestinum are discussed. The major metabolite 11-acetoxy-4-deoxyasbestinin B was subjected to a total structural assignment through the concerted application of several 2D nmr techniques that included 1H-1H COSY, RCT-COSY, RCT2 COSY, HC COSY (HMQC), NOESY, proton-detected long range heteronuclear chemical shift correlation (HMBC) and 13C-13C chemical shift correlation spectroscopy (INADEQUATE).
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- M R Churchill
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MULTAN-11/82. A system of computer programs for the automatic solution of crystal structures from X-ray diffraction data
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Enraf-Nonius structure determination package. (College Station, Texas and Enraf-Nonius
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Enraf-Nonius structure determination package
- B A Frenz
- Associates
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- B. A. Frenz