Spektraris NMR
CHEMBL402968
Common Name: CHEMBL402968
Synonyms: CHEMBL402968
CAS Registry Number:
InChI: InChI=1S/C28H41NO3/c1-21(2)25-15-14-22(3)10-9-11-23(4)18-26(19-28(5,31)17-16-25)32-27(30)29-20-24-12-7-6-8-13-24/h6-8,10,12-13,16-18,21,25-26,31H,9,11,14-15,19-20H2,1-5H3,(H,29,30)/b17-16+,22-10+,23-18+/t25-,26+,28-/m1/s1
InChIKey: InChIKey=GMIZPNVASYWNGR-HIZAWWPOSA-N
Formula: C28H41N1O3
Molecular Weight: 439.631134
Exact Mass: 439.308644
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - El Sayed, K.A., Laphookhieo, S., Yousaf, M., Prestridge, J.A., Shirode, A.B., Wali, V.B., Sylvester, P.W. J Nat Prod (2008) 71, 117-22
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Cembranes; 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 (CH) | 46.4 |
| 2 (CH) | 127.9 |
| 3 (CH) | 137.3 |
| 4 (C) | 72.4 |
| 5 (CH2) | 50.9 |
| 6 (CH) | 69.5 |
| 7 (CH) | 127 |
| 8 (C) | 139.3 |
| 9 (CH2) | 39 |
| 10 (CH2) | 23.3 |
| 11 (CH) | 124.5 |
| 12 (C) | 133.5 |
| 13 (CH2) | 36.7 |
| 14 (CH2) | 27.9 |
| 15 (CH) | 33 |
| 16 (CH3) | 19.5 |
| 17 (CH3) | 20.8 |
| 18 (CH3) | 29.8 |
| 19 (CH3) | 16.9 |
| 20 (CH3) | 14.9 |
| 6a (C) | 156 |
| 6b (CH2) | 45.2 |
| 6c (C) | 138.5 |
| 6d (CH) | 127.6 |
| 6e (CH) | 128.8 |
| 6f (CH) | 127.6 |
| 6g (CH) | 128.8 |
| 6h (CH) | 127.6 |
