Spektraris NMR
agathicacid 15-methylester
Common Name: agathicacid 15-methylester
Synonyms: agathicacid 15-methylester
CAS Registry Number:
InChI: InChI=1S/C21H32O4/c1-14(13-18(22)25-5)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24/h13,16-17H,2,6-12H2,1,3-5H3,(H,23,24)/b14-13+/t16-,17+,20+,21-/m0/s1
InChIKey: InChIKey=AKIRMBMADXTLAC-PWDYIDGUSA-N
Formula: C21H32O4
Molecular Weight: 348.477178
Exact Mass: 348.23006
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Bastard, J., Duc, D.K., Fetizon, M., Francis, M.J., Grant, P.K., Weavers, R.T., Kaneko, C., Baddeley, G.V., Bernassau, J.M., Burfitt, I.R., Wovkulich, P.M., Wenkert, E. J Nat Prod (1984) 47, 592-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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) | 39.9 |
| 2 (CH2) | 20.8 |
| 3 (CH2) | 39.4 |
| 4 (C) | 44.5 |
| 5 (CH) | 56.8 |
| 6 (CH2) | 27.1 |
| 7 (CH2) | 39 |
| 8 (C) | 148.9 |
| 9 (CH) | 56.3 |
| 10 (C) | 41.1 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 40.4 |
| 13 (C) | 161.1 |
| 14 (CH) | 115.8 |
| 15 (C) | 177.2 |
| 16 (CH3) | 18.7 |
| 17 (CH2) | 106.7 |
| 18 (CH3) | 29.3 |
| 19 (C) | 176.8 |
| 20 (CH3) | 13.2 |
| 15a (CH3) | 50.7 |
