Spektraris NMR
CHEMBL410853
Common Name: CHEMBL410853
Synonyms: CHEMBL410853
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-ZEZGLJSWSA-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., Baraka, H.N., Yousaf, M., Hebert, A., Bagaley, D., Rainey, F.A., Muralidharan, A., Thomas, S., Shah, G.V. Bioorg Med Chem (2008) 16, 2886-93
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) | 46.1 |
| 2 (CH) | 130.1 |
| 3 (CH) | 136.4 |
| 4 (C) | 70.8 |
| 5 (CH2) | 51.6 |
| 6 (CH) | 69.2 |
| 7 (CH) | 127.2 |
| 8 (C) | 139.4 |
| 9 (CH2) | 38.9 |
| 10 (CH2) | 23.1 |
| 11 (CH) | 124 |
| 12 (C) | 133.5 |
| 13 (CH2) | 36.5 |
| 14 (CH2) | 27.5 |
| 15 (CH) | 33.2 |
| 16 (CH3) | 19.5 |
| 17 (CH3) | 20.4 |
| 18 (CH3) | 28.3 |
| 19 (CH3) | 16 |
| 20 (CH3) | 15 |
| 6a (C) | 156.7 |
| 6b (CH2) | 45.1 |
| 6c (C) | 138.4 |
| 6d (CH) | 127.6 |
| 6e (CH) | 128.8 |
| 6f (CH) | 127.7 |
| 6g (CH) | 128.8 |
| 6h (CH) | 127.6 |
