Spektraris NMR
CHEMBL401640
Common Name: CHEMBL401640
Synonyms: CHEMBL401640
CAS Registry Number:
InChI: InChI=1S/C23H34O5/c1-16-9-7-10-17(2)21(22(25)27-6)20(13-12-16)19(15-28-18(3)24)11-8-14-23(4,5)26/h8-9,11,14,20-21,26H,2,7,10,12-13,15H2,1,3-6H3/b14-8+,16-9+,19-11+/t20-,21+/m1/s1
InChIKey: InChIKey=QAAVINGBTKKGMU-MQQLYBRISA-N
Formula: C23H34O5
Molecular Weight: 390.513936
Exact Mass: 390.240624
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Andrianasolo, E.H., Haramaty, L., Degenhardt, K., Mathew, R., White, E., Lutz, R., Falkowski, P. J Nat Prod (2007) 70, 1551-7
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Xenicanes; 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 (C) | 144.5 |
| 2 (CH) | 61.8 |
| 3 (CH) | 44 |
| 4 (CH2) | 35.9 |
| 5 (CH2) | 39.9 |
| 6 (C) | 135.5 |
| 7 (CH) | 124.5 |
| 8 (CH2) | 28.9 |
| 9 (CH2) | 32.6 |
| 10 (C) | 140.1 |
| 11 (CH) | 128 |
| 12 (CH) | 121 |
| 13 (CH) | 144 |
| 14 (C) | 71.5 |
| 15 (CH3) | 29.5 |
| 16 (CH3) | 29.5 |
| 17 (CH2) | 66.5 |
| 18 (C) | 172.3 |
| 19 (CH2) | 120.1 |
| 20 (CH3) | 19 |
| 17a (C) | 170.4 |
| 17b (CH3) | 21.2 |
| 18a (CH3) | 51.2 |
