Spektraris NMR
(5alpha,8beta,10beta)-18-Acetoxycassane-13,15-diene-19-oic acid
Common Name: (5alpha,8beta,10beta)-18-Acetoxycassane-13,15-diene-19-oic acid
Synonyms: (5alpha,8beta,10beta)-18-Acetoxycassane-13,15-diene-19-oic acid
CAS Registry Number:
InChI: InChI=1S/C22H32O4/c1-5-16-7-9-18-17(14(16)2)8-10-19-21(18,4)11-6-12-22(19,20(24)25)13-26-15(3)23/h5,17-19H,1,6-13H2,2-4H3,(H,24,25)/t17-,18-,19+,21+,22+/m0/s1
InChIKey: InChIKey=MMAYUYRWDRFNKQ-JIWOIOHBSA-N
Formula: C22H32O4
Molecular Weight: 360.487914
Exact Mass: 360.23006
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Mendoza, D.T., Urena Gonzalez, L.D., Ortega-Barria, E., Capson, T.L., Rios, L.C. J Nat Prod (2003) 66, 928-32
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Cassanes; 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 (CH2) | 38.8 |
| 2 (CH2) | 19.2 |
| 3 (CH2) | 33.1 |
| 4 (C) | 48.2 |
| 5 (CH) | 51.7 |
| 6 (CH2) | 24.5 |
| 7 (CH2) | 32 |
| 8 (CH) | 41.6 |
| 9 (CH) | 53.8 |
| 10 (C) | 37.4 |
| 11 (CH2) | 27 |
| 12 (CH2) | 26.9 |
| 13 (C) | 129 |
| 14 (C) | 136.8 |
| 15 (CH) | 135.8 |
| 16 (CH2) | 111.3 |
| 17 (CH3) | 16.1 |
| 18 (CH2) | 72.7 |
| 19 (C) | 180.5 |
| 20 (CH3) | 13 |
| 18a (C) | 171.5 |
| 18b (CH3) | 21.2 |
