(2S)-3,4,4aalpha,5,6,7,8,8a-Octahydro-2beta,7beta,8abeta-trihydroxy-4alpha-[(E)-3-methoxy-1-oxo-2-propenyl]-2,4,5alpha,7-tetramethyl-3alpha-(1-methylpropyl)-1(2H)-naphthalenone

(2S)-3,4,4aalpha,5,6,7,8,8a-Octahydro-2beta,7beta,8abeta-trihydroxy-4alpha-[(E)-3-methoxy-1-oxo-2-propenyl]-2,4,5alpha,7-tetramethyl-3alpha-(1-methylpropyl)-1(2H)-naphthalenone

Common Name: (2S)-3,4,4aalpha,5,6,7,8,8a-Octahydro-2beta,7beta,8abeta-trihydroxy-4alpha-[(E)-3-methoxy-1-oxo-2-propenyl]-2,4,5alpha,7-tetramethyl-3alpha-(1-methylpropyl)-1(2H)-naphthalenone

Synonyms: (2S)-3,4,4aalpha,5,6,7,8,8a-Octahydro-2beta,7beta,8abeta-trihydroxy-4alpha-[(E)-3-methoxy-1-oxo-2-propenyl]-2,4,5alpha,7-tetramethyl-3alpha-(1-methylpropyl)-1(2H)-naphthalenone

CAS Registry Number:

InChI: InChI=1S/C22H36O6/c1-8-13(2)16-20(5,15(23)9-10-28-7)17-14(3)11-19(4,25)12-22(17,27)18(24)21(16,6)26/h9-10,13-14,16-17,25-27H,8,11-12H2,1-7H3/b10-9+/t13?,14-,16-,17-,19-,20+,21+,22-/m1/s1

InChIKey: InChIKey=ONZDNBGTAVEQQN-GDDYWRQCSA-N

Formula: C22H36O6

Molecular Weight: 396.518486

Exact Mass: 396.251189

NMR Solvent: CD3OD

MHz:

Calibration:

NMR references: 13C - Brauers, G., Edrada, R.A., Ebel, R., Proksch, P., Wray, V., Berg, A., Grafe, U., Schachtele, C., Totzke, F., Finkenzeller, G., Marme, D., Kraus, J., Munchbach, M., Michel, M., Bringmann, G., Schaumann, K. J Nat Prod (2000) 63, 739-45

Species:

Notes: Family : Aromatics, Type : Naphthalenes, Group : Naphthalenes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)

Carbon NMR Peaks

Position PPM
1 (C) 213.8
2 (C) 78.9
3 (CH) 56.6
4 (C) 54.3
5 (CH) 27.1
6 (CH2) 49.8
7 (C) 71.9
8 (CH2) 45.7
9 (C) 77.6
10 (CH) 49.9
2a (CH3) 24.4
3a (CH) 36.7
3b (CH2) 26.2
3c (CH3) 14.1
3aa (CH3) 23.9
4a (C) 217.4
4b (CH) 103.2
4c (CH) 149.3
4d (CH3) 58.8
4e (CH3) 21.8
5a (CH3) 22.1
7a (CH3) 30.8