Spektraris NMR
CHEMBL496647
Common Name: CHEMBL496647
Synonyms: CHEMBL496647
CAS Registry Number:
InChI: InChI=1S/C25H36O6/c1-9-14(3)22(26)28-18(12-20-24(6,7)30-20)16(5)17-11-21-25(8,31-21)13-19(17)29-23(27)15(4)10-2/h9-10,17-21H,5,11-13H2,1-4,6-8H3/b14-9-,15-10-/t17-,18?,19-,20?,21-,25+/m1/s1
InChIKey: InChIKey=RYCPLJPOJZTHII-IOINDQDPSA-N
Formula: C25H36O6
Molecular Weight: 432.550694
Exact Mass: 432.251189
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) | 73.6 |
| 2 (CH2) | 30.8 |
| 3 (C) | 58.1 |
| 4 (CH) | 61 |
| 5 (CH2) | 31 |
| 6 (CH) | 35.3 |
| 7 (C) | 151 |
| 8 (CH) | 73.2 |
| 9 (CH2) | 33.9 |
| 10 (CH) | 60.8 |
| 11 (C) | 58.4 |
| 12 (CH3) | 18.9 |
| 13 (CH3) | 24.6 |
| 14 (CH2) | 111 |
| 15 (CH3) | 19.1 |
| 1a (C) | 166.7 |
| 1b (C) | 127.6 |
| 1c (CH) | 138.8 |
| 1d (CH3) | 15.8 |
| 1e (CH3) | 20.6 |
| 8a (C) | 166.7 |
| 8b (C) | 127.6 |
| 8c (CH) | 138.2 |
| 8d (CH3) | 15.8 |
| 8e (CH3) | 20.6 |
