Spektraris NMR
3a-hydroxy-4b-methoxyfilicane
Common Name: 3a-hydroxy-4b-methoxyfilicane
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H54O2/c1-20(2)21-10-11-22-26(21,3)16-18-29(6)24-14-15-30(7)23(12-13-25(32)31(30,8)33-9)27(24,4)17-19-28(22,29)5/h20-25,32H,10-19H2,1-9H3/t21-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-/m1/s1
InChIKey: InChIKey=BAZGULPPAVJJRU-KYKCYOSMSA-N
Formula: C31H54O2
Molecular Weight: 458.760423
Exact Mass: 458.412381
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tsuzuki, K., Ohashi, A., Arai, Y., Masuda, K., Takano, A., Shiojima, K., Ageta, H., Cai, S.Q. Phytochemistry (2001) 58, 363-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Filicanes; 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) | 15.27 |
| 2 (CH2) | 30.54 |
| 3 (CH) | 71.21 |
| 4 (C) | 79.3 |
| 5 (C) | 42.69 |
| 6 (CH2) | 33.6 |
| 7 (CH2) | 17.43 |
| 8 (CH) | 48.57 |
| 9 (C) | 37.4 |
| 10 (CH) | 50.74 |
| 11 (CH2) | 35.67 |
| 12 (CH2) | 28.54 |
| 13 (C) | 39.03 |
| 14 (C) | 40.21 |
| 15 (CH2) | 29.04 |
| 16 (CH2) | 35.76 |
| 17 (C) | 42.77 |
| 18 (CH) | 51.77 |
| 19 (CH2) | 19.91 |
| 20 (CH2) | 28.44 |
| 21 (CH) | 60.1 |
| 22 (CH) | 30.79 |
| 23 (CH3) | 13.89 |
| 24 (CH3) | 18.24 |
| 25 (CH3) | 20.58 |
| 26 (CH3) | 16.08 |
| 27 (CH3) | 15.83 |
| 28 (CH3) | 16.37 |
| 29 (CH3) | 21.95 |
| 30 (CH3) | 22.91 |
| 4a (CH3) | 49.8 |
