Spektraris NMR
Pedunculatic acid A
Common Name: Pedunculatic acid A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H34O5/c1-6-25-16-12-17-19(4,18(23)24)8-7-9-20(17,5)22-11-10-21(14(2)3,26-27-22)13-15(16)22/h13-14,16-17H,6-12H2,1-5H3,(H,23,24)/t16-,17+,19-,20+,21-,22+/m1/s1
InChIKey: InChIKey=LMZGHLPHTLHWSQ-FTWSKBIYSA-N
Formula: C22H34O5
Molecular Weight: 378.5032
Exact Mass: 378.240624
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Liu, H.Y., He, H.P., Gao, S., Chen, C.X., Shen, Y.M., Hao, X.J. Helv Chim Acta (2006) 89, 1017-22
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Abietanes; 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) | 33.2 |
| 2 (CH2) | 17.4 |
| 3 (CH2) | 37 |
| 4 (C) | 46.8 |
| 5 (CH) | 38.3 |
| 6 (CH2) | 28.4 |
| 7 (CH) | 71.8 |
| 8 (C) | 144.7 |
| 9 (C) | 81.7 |
| 10 (C) | 38.5 |
| 11 (CH2) | 23.7 |
| 12 (CH2) | 26.6 |
| 13 (C) | 79.9 |
| 14 (CH) | 129.2 |
| 15 (CH) | 32.2 |
| 16 (CH3) | 17.4 |
| 17 (CH3) | 17.1 |
| 18 (C) | 183.7 |
| 19 (CH3) | 17.4 |
| 20 (CH3) | 18.5 |
| 7a (CH2) | 64.3 |
| 7b (CH3) | 15.4 |
