Spektraris NMR
CHEMBL497519
Common Name: CHEMBL497519
Synonyms: CHEMBL497519
CAS Registry Number:
InChI: InChI=1S/C25H36O8/c1-9-13(3)22(28)31-17(12-18(26)24(6,7)30)15(5)16-11-19-25(8,33-19)21(27)20(16)32-23(29)14(4)10-2/h9-10,16-20,26,30H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17?,18?,19-,20-,25-/m1/s1
InChIKey: InChIKey=PCVNWLLLIYHKJV-FAEOOYCXSA-N
Formula: C25H36O8
Molecular Weight: 464.549504
Exact Mass: 464.241018
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) | 73.9 |
| 2 (C) | 201.8 |
| 3 (C) | 61.4 |
| 4 (CH) | 64.1 |
| 5 (CH2) | 31.4 |
| 6 (CH) | 45 |
| 7 (C) | 148.7 |
| 8 (CH) | 72 |
| 9 (CH2) | 36.8 |
| 10 (CH) | 75 |
| 11 (C) | 74.4 |
| 12 (CH3) | 27.3 |
| 13 (CH3) | 29.6 |
| 14 (CH2) | 110.6 |
| 15 (CH3) | 14.9 |
| 1a (C) | 167.2 |
| 1b (C) | 127.4 |
| 1c (CH) | 139.4 |
| 1d (CH3) | 15.9 |
| 1e (CH3) | 20.5 |
| 8a (C) | 167 |
| 8b (C) | 127.4 |
| 8c (CH) | 138.7 |
| 8d (CH3) | 15.9 |
| 8e (CH3) | 20.5 |
