Spektraris NMR
CHEMBL500647
Common Name: CHEMBL500647
Synonyms: CHEMBL500647
CAS Registry Number:
InChI: InChI=1S/C30H44O9/c1-11-16(4)26(32)36-21(15-22-29(8,9)39-22)19(7)20-14-23(37-27(33)17(5)12-2)30(10,35)25(24(20)31)38-28(34)18(6)13-3/h11-13,20-25,31,35H,7,14-15H2,1-6,8-10H3/b16-11-,17-12-,18-13-/t20-,21?,22?,23+,24+,25+,30-/m1/s1
InChIKey: InChIKey=XFKBVORRLBQIQI-FPUQGLHXSA-N
Formula: C30H44O9
Molecular Weight: 548.666114
Exact Mass: 548.298533
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) | 72.9 |
| 2 (CH) | 73.3 |
| 3 (C) | 73.7 |
| 4 (CH) | 75.7 |
| 5 (CH2) | 24.6 |
| 6 (CH) | 40.4 |
| 7 (C) | 148.1 |
| 8 (CH) | 69 |
| 9 (CH2) | 34.8 |
| 10 (CH) | 60.7 |
| 11 (C) | 58.5 |
| 12 (CH3) | 19 |
| 13 (CH3) | 25.7 |
| 14 (CH2) | 115.9 |
| 15 (CH3) | 22.3 |
| 2a (C) | 167.8 |
| 2b (C) | 127.6 |
| 2c (CH) | 140.1 |
| 2d (CH3) | 15.9 |
| 2e (CH3) | 20.7 |
| 4a (C) | 167.4 |
| 4b (C) | 127.6 |
| 4c (CH) | 139.1 |
| 4d (CH3) | 15.9 |
| 4e (CH3) | 20.5 |
| 8a (C) | 166.4 |
| 8b (C) | 127.1 |
| 8c (CH) | 139.1 |
| 8d (CH3) | 15.9 |
| 8e (CH3) | 20.5 |
