Spektraris NMR
CHEMBL526372
Common Name: CHEMBL526372
Synonyms: CHEMBL526372
CAS Registry Number:
InChI: InChI=1S/C30H42O8/c1-11-16(4)26(31)34-21(15-22-29(8,9)37-22)19(7)20-14-23-30(10,38-23)25(36-28(33)18(6)13-3)24(20)35-27(32)17(5)12-2/h11-13,20-25H,7,14-15H2,1-6,8-10H3/b16-11-,17-12-,18-13-/t20-,21?,22?,23-,24+,25+,30-/m1/s1
InChIKey: InChIKey=FDHPYZZQDWEOOD-MHUMDPDQSA-N
Formula: C30H42O8
Molecular Weight: 530.650828
Exact Mass: 530.287968
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) | 67.5 |
| 2 (CH) | 71.9 |
| 3 (C) | 56.3 |
| 4 (CH) | 59.5 |
| 5 (CH2) | 25.7 |
| 6 (CH) | 38.1 |
| 7 (C) | 145.8 |
| 8 (CH) | 74.3 |
| 9 (CH2) | 33.3 |
| 10 (CH) | 60.7 |
| 11 (C) | 58.2 |
| 12 (CH3) | 19.5 |
| 13 (CH3) | 24.5 |
| 14 (CH2) | 115.1 |
| 15 (CH3) | 18.8 |
| 1a (C) | 166.7 |
| 1b (C) | 127.6 |
| 1c (CH) | 139.1 |
| 1d (CH3) | 15.7 |
| 1e (CH3) | 20.6 |
| 2a (C) | 166.6 |
| 2b (C) | 127.3 |
| 2c (CH) | 139.1 |
| 2d (CH3) | 15.7 |
| 2e (CH3) | 20.5 |
| 8a (C) | 166.6 |
| 8b (C) | 127.1 |
| 8c (CH) | 138 |
| 8d (CH3) | 15.5 |
| 8e (CH3) | 20.2 |
