Crystal structure of byakangelicin (C17H18O7).
The crystal structure of byakangelicin, one of furanocoumarin aldose reductase inhibitors, was determined by X-ray diffraction method. The crystal is triclinic, with a = 8.114(1), b = 10.194(1), c = 11.428(1)A, a = 111.50(1), beta= 95.57(1), gamma = 112.52(1) degrees , Dx = 1.41, Dm = 1.39 g/cm3, space group P1 and Z = 2. The intensity data were collected by omega-2theta scan method with CuK(a) radiations. The structure was solved by direct method and refined by full matrix least-squares procedure to the final R-value of 0.056. There are two molecules with different conformations in an asymmetric unit. The molecules are kept by two intermolecular O-HO type hydrogen bonds and van der Waal's forces in the crystal. The absolute configuration of the molecules was estimated to S-form by the 'Eta refinement' procedure.
Kim
Yang Bae
YB
College of Pharmacy, Seoul National University, Korea. ybkim@plaza.snu.ac.kr
Oh
Yong Ho
YH
Park
Il Yeung
IY
Shin
Kuk Hyun
KH
D000449:Aldehyde Reductase / Q000037:antagonists & inhibitors*; D029969:Angelica / Q000737:chemistry*; D003374:Coumarins / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004791:Enzyme Inhibitors / Q000737:chemistry*; D005663:Furans / Q000737:chemistry*; D011564:Furocoumarins; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D010936:Plant Extracts / Q000737:chemistry; D018517:Plant Roots / Q000737:chemistry; D013329:Structure-Activity Relationship
D003374:Coumarins; D004791:Enzyme Inhibitors; D005663:Furans; D011564:Furocoumarins; D010936:Plant Extracts; C434685:9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one; D000449:Aldehyde Reductase