Spektraris NMR
Marrulanic acid
Common Name: Marrulanic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C18H28O5/c1-11-10-12-14-16(2,15(21)23-12)7-5-8-17(14,3)18(11,22)9-4-6-13(19)20/h11-12,14,22H,4-10H2,1-3H3,(H,19,20)/t11-,12-,14+,16+,17+,18-/m1/s1
InChIKey: InChIKey=KRTAGCAAGRLSRQ-GCTGDKDVSA-N
Formula: C18H28O5
Molecular Weight: 324.412612
Exact Mass: 324.193674
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rigano, D., Grassia, A., Bruno, M., Rosselli, S., Piozzi, F., Formisano, C., Arnold, N.A., Senatore, F. J Nat Prod (2006) 69, 836-8
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) | 28.5 |
| 2 (CH2) | 18.1 |
| 3 (CH2) | 28.3 |
| 4 (C) | 43.8 |
| 5 (CH) | 44.7 |
| 6 (CH) | 76.3 |
| 7 (CH2) | 31.5 |
| 8 (CH) | 32.2 |
| 9 (C) | 75.5 |
| 10 (C) | 39.7 |
| 11 (CH2) | 34.2 |
| 12 (CH2) | 20.2 |
| 13 (CH2) | 34.1 |
| 14 (C) | 177.4 |
| 17 (CH3) | 16.5 |
| 18 (C) | 184 |
| 19 (CH3) | 22.9 |
| 20 (CH3) | 22.3 |
