Molecular structure of actein: 13C CPMAS NMR, IR, X-ray diffraction studies and theoretical DFT-GIAO calculations

Journal of Molecular Structure

Volumn 933, Issue 1-3, 2009, Pages 118-125

  Jamróz, Marta K ^a   Bak, Joanna ^b   Gliński, Jan A ^c   Koczorowska, Agnieszka ^c   Wawer, Iwona ^a  

^a MEDICAL UNIVERSITY OF WARSAW   (Poland)

^b UNIVERSITY OF WARSAW   (Poland)

^c Planta Analytica LLC   (United States)

Author keywords

13C CPMAS NMR; Actein; Cimicifuga racemosa; IR; Shielding constants calculations; X ray diffraction

Indexed keywords

13C CPMAS NMR; ACTEIN; CIMICIFUGA RACEMOSA; IR; SHIELDING CONSTANTS CALCULATIONS;

CRYSTAL STRUCTURE; DIFFRACTION; HYDROGEN; HYDROGEN BONDS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RAMAN SPECTROSCOPY; SHIELDING; SINGLE CRYSTALS; SUGARS; X RAY DIFFRACTION; X RAY DIFFRACTION ANALYSIS;

X RAY CRYSTALLOGRAPHY;

CIMICIFUGA RACEMOSA;

EID: 67949083439     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.06.005     Document Type: Article

References (35)

1. Geller S.E., and Studee L. Maturitas 55S (2006) S3-S13
2. Bai W., Henneicke-von Zepelin H.H., Wang S., Zheng S., Liu J., Zhang Z., Geng L., Hu L., Jiao C., and Liske E. Maturitas 58 (2007) 31-41
3. Mahady G.B. Treat. Endocrinol. 4 (2005) 177-184
4. Viereck V., Emons G., and Wuttke W. Trends Endocrinol. Metab. 16 (2005) 214-221
5. Bolle P., Mastrangelo S., Perrone F., and Evandri M.G. J. Steroid Biochem. Mol. Biol. 107 (2007) 262-269
6. Burdette J.E., Liu J., Chen S.-N., Fabricant D.S., Piersen C.E., Barker E.L., Pezzuto J.M., Mesecar A., Van Breemen R.B., Farnsworth N.R., and Bolton J.L. J. Agric. Food Chem. 51 (2003) 5661-5670
7. Shao Y., Harris A., Wang M., Zhang H., Cordell G.A., Bowman M., and Lemmo E. J. Nat. Prod. 63 (2000) 905-910
8. Chen S.-N., Fabricant D.S., Lu Z.-Z., Fong H.H.S., and Farnsworth N.R. J. Nat. Prod. 65 (2002) 1391-1397
9. Wende K., Muegge C., Thurow K., Schoepke T., and Lindequist U. J. Nat. Prod. 64 (2001) 986-989
10. Dan C., Wang R., Peng S.L., Bai B.R., and Ding L.S. Chin. Chem. Lett. 17 (2006) 347-350
11. Bedir E., and Khan I.A. Chem. Pharm. Bull. 48 (2000) 425-427
12. Watanabe K., Mimaki Y., Sakagami H., and Sashida Y. Chem. Pharm. Bull. 50 (2002) 121-125
13. He K., Pauli G.F., Zheng B., Wang H., Bai N., Peng T., Roller M., and Zheng O. J. Chromatogr. A 1112 (2006) 241-254
14. Ye W., Zhang J., Che C.T., Ye T., and Zhao S. Planta Med. 65 (1999) 770-772
15. Einbond L.S., Su T., Wu H.-a., Friedman R., Wang X., Ramirez1 A., Kronenberg F., and Weinstein I.B. Int. J. Cancer 121 (2007) 2073-2083
16. Kusano A., Takahira M., Shibano M., In Y., Ishida T., Miyase T., and Kusano G. Chem. Pharm. Bull. 46 (1998) 467-472
17. SADABS, G.M. Sheldrick, University of Göttingen, Germany, 1996.
18. Sheldrick G.M. Acta Cryst. A 46 (1990) 467-473
19. SHELXL97, G.M. Sheldrick, University of Göttingen, Germany, 1997.
20. A.J.C. Wilson (Ed.), International Tables for Crystallography C, Kluwer, Dordrecht, The Netherlands, 1992.
21. Gaussian 03, Revision E.01. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford, CT, 2004.
22. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
23. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 100 (1994) 2975
24. W. Kutzelnigg, U. Fleischer, M. Schindler, The IGLO-method Ab Initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities, vol. 23, Springer-Verlag, Heidelberg, 1990.
25. Helgaker T., Jaszuński M., Ruud K., and Górska A. Theor. Chim. Acc. 99 (1998) 175
26. Toušek J., Dostal J., and Marek R. J. Mol. Struct. 689 (2004) 115-120
27. Paradowska K., Gubica T., Temeriusz A., Cyranski M.K., and Wawer I. Carbohydr. Res. 343 (2008) 2299-2307
28. Birn J., Poon A., and Ramamoorthy A. J. Am. Chem. Soc. 126 (2004) 8529-8534
29. Helgaker T., Jaszuński M., and Ruud K. Chem. Rev. 99 (1999) 293-352
30. Satoh H., Koshino H., Uzawa J., and Nakata T. Tetrahedron 59 (2003) 4539-4547
31. Christopher E.A., Harris R.K., and Fletton R.A. Solid State Nucl. Magn. Reson. 1 (1992) 93-101
32. Harper J.K., Facelli J.C., Barich D.H., McGeorge G., Mulgrew A.E., and Grant D.M. J. Am. Chem. Soc. 124 (2002) 10589-10595
33. Yates J.R., Dobbins S.E., Pickard C.J., Mauri F., Ghi P.Y., and Harris R.K. Phys. Chem. Chem. Phys. 7 (2005) 1402-1407
34. Harris R.K., Joyce S., Pickard C.J., Cadars S., and Emsley L. Phys. Chem. Chem. Phys. 8 (2006) 137-143
35. Olsen R.A., Struppe J., Elliott D.W., Thomas R.J., and Mueller L.J. J. Am. Chem. Soc. 125 (2003) 11784-11785