Spektraris NMR
Daniellic acid methyl
Common Name: Daniellic acid methyl
Synonyms: Daniellic acid methyl
CAS Registry Number:
InChI: InChI=1S/C21H30O3/c1-15-6-9-18-20(2,11-5-12-21(18,3)19(22)23-4)17(15)8-7-16-10-13-24-14-16/h10,13-14,17-18H,1,5-9,11-12H2,2-4H3/t17-,18+,20+,21-/m1/s1
InChIKey: InChIKey=DCZZBGIVZGGJDO-YXYSEUPNSA-N
Formula: C21H30O3
Molecular Weight: 330.461891
Exact Mass: 330.219495
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - DellaGreca, M., Fiorentino, A., Isidori, M., Monaco, P., Zarrelli, A. Phytochemistry (2000) 55, 909-13
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) | 39.1 |
| 2 (CH2) | 19.9 |
| 3 (CH2) | 38.2 |
| 4 (C) | 44 |
| 5 (CH) | 56.3 |
| 6 (CH2) | 26.3 |
| 7 (CH2) | 38.7 |
| 8 (C) | 147.9 |
| 9 (CH) | 55.2 |
| 10 (C) | 40.2 |
| 11 (CH2) | 23.6 |
| 12 (CH2) | 24.2 |
| 13 (C) | 125 |
| 14 (CH) | 110.9 |
| 15 (CH) | 142.6 |
| 16 (CH) | 138.7 |
| 17 (CH2) | 106.3 |
| 18 (CH3) | 28.8 |
| 19 (C) | 177.7 |
| 20 (CH3) | 12.6 |
| 19a (CH3) | 51.5 |
