Spektraris NMR
Agathic acid
Common Name: Agathic acid
Synonyms: Agathic acid
CAS Registry Number:
InChI: InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m0/s1
InChIKey: InChIKey=QYCOHMYDSOZCQD-GWEOMKHGSA-N
Formula: C20H30O4
Molecular Weight: 334.45056
Exact Mass: 334.214409
NMR Solvent: CD3COCD3
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) | 39.5 |
| 4 (C) | 44.6 |
| 5 (CH) | 56.8 |
| 6 (CH2) | 27.1 |
| 7 (CH2) | 39 |
| 8 (C) | 149 |
| 9 (CH) | 56.3 |
| 10 (C) | 41.1 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 40.4 |
| 13 (C) | 161.1 |
| 14 (CH) | 116.2 |
| 15 (C) | 176.7 |
| 16 (CH3) | 18.7 |
| 17 (CH2) | 106.7 |
| 18 (CH3) | 29.3 |
| 19 (C) | 176.8 |
| 20 (CH3) | 13.3 |
