Spektraris NMR
(Z)-2-Methyl-2-butenoic acid (1R,3aalpha,7abeta)-1beta-acetyl-6beta-acetoxyoctahydro-7beta-isopropyl-4-methylene-1H-indene-2beta-yl ester
Common Name: (Z)-2-Methyl-2-butenoic acid (1R,3aalpha,7abeta)-1beta-acetyl-6beta-acetoxyoctahydro-7beta-isopropyl-4-methylene-1H-indene-2beta-yl ester
Synonyms: (Z)-2-Methyl-2-butenoic acid (1R,3aalpha,7abeta)-1beta-acetyl-6beta-acetoxyoctahydro-7beta-isopropyl-4-methylene-1H-indene-2beta-yl ester
CAS Registry Number:
InChI: InChI=1S/C22H32O5/c1-8-12(4)22(25)27-18-10-16-13(5)9-17(26-15(7)24)19(11(2)3)21(16)20(18)14(6)23/h8,11,16-21H,5,9-10H2,1-4,6-7H3/b12-8-/t16-,17+,18-,19+,20-,21+/m0/s1
InChIKey: InChIKey=FDFXUUAZUMJPNJ-OZWCXVTBSA-N
Formula: C22H32O5
Molecular Weight: 376.487318
Exact Mass: 376.224974
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Arciniegas, A., Perez-Castorena, A.L., Reyes, S., Contreras, J.L., De Vivar, A.R. J Nat Prod (2003) 66, 225-9
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Oplopanes; 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 (CH) | 47.9 |
| 2 (CH2) | 34.9 |
| 3 (CH) | 73.6 |
| 4 (C) | 205.7 |
| 5 (CH) | 58.3 |
| 6 (CH) | 45.9 |
| 7 (CH) | 51.6 |
| 8 (CH) | 70.5 |
| 9 (CH2) | 40.5 |
| 10 (C) | 144.5 |
| 11 (CH) | 29.5 |
| 12 (CH3) | 22.4 |
| 13 (CH3) | 18.1 |
| 14 (CH2) | 107.4 |
| 15 (CH3) | 31.8 |
| 3a (C) | 167.3 |
| 3b (C) | 127.2 |
| 3c (CH) | 139.3 |
| 3d (CH3) | 15.7 |
| 3e (CH3) | 20.3 |
| 8a (C) | 170.5 |
| 8b (CH3) | 21.6 |
