Spektraris NMR
CHEMBL498281
Common Name: CHEMBL498281
Synonyms: CHEMBL498281
CAS Registry Number:
InChI: InChI=1S/C25H36O7/c1-9-13(3)22(27)29-17(12-18-24(6,7)31-18)15(5)16-11-19-25(8,32-19)21(20(16)26)30-23(28)14(4)10-2/h9-10,16-21,26H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17?,18?,19-,20-,21-,25-/m1/s1
InChIKey: InChIKey=SOLKVQDUFSZHNA-UUVVDXBESA-N
Formula: C25H36O7
Molecular Weight: 448.550099
Exact Mass: 448.246104
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Liu, C.M., Fei, D.Q., Wu, Q.H., Gao, K. J Nat Prod (2006) 69, 695-9
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Bisabolanes; 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) | 69.8 |
| 2 (CH) | 72.8 |
| 3 (C) | 60.6 |
| 4 (CH) | 61.2 |
| 5 (CH2) | 25.5 |
| 6 (CH) | 39.7 |
| 7 (C) | 146.9 |
| 8 (CH) | 74.1 |
| 9 (CH2) | 33.6 |
| 10 (CH) | 60.8 |
| 11 (C) | 58.2 |
| 12 (CH3) | 18.8 |
| 13 (CH3) | 24.5 |
| 14 (CH2) | 114.8 |
| 15 (CH3) | 19 |
| 2a (C) | 167.1 |
| 2b (C) | 127.3 |
| 2c (CH) | 139 |
| 2d (CH3) | 15.8 |
| 2e (CH3) | 20.4 |
| 8a (C) | 166.6 |
| 8b (C) | 127.3 |
| 8c (CH) | 138.9 |
| 8d (CH3) | 15.7 |
| 8e (CH3) | 20.4 |
