Spektraris NMR
CHEMBL3338593
Common Name: CHEMBL3338593
Synonyms: CHEMBL3338593
CAS Registry Number:
InChI: InChI=1S/C29H44O4/c1-16(2)18-7-12-29(25(32)33)14-13-27(5)20(23(18)29)15-22(31)24-26(4)10-9-21(30)17(3)19(26)8-11-28(24,27)6/h17-20,22-24,31H,1,7-15H2,2-6H3,(H,32,33)/t17-,18-,19-,20+,22+,23+,24+,26-,27+,28+,29-/m0/s1
InChIKey: InChIKey=UWSUKJWIFMJXOB-UFSQPUPSSA-N
Formula: C29H44O4
Molecular Weight: 456.658354
Exact Mass: 456.32396
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Lischewski M., Ty P.D., Kutschabsky L., Pfeiffer D., Phiet H.V., Preiss A., Sung T.V., Adam G. Phytochemistry (1985) 24, 2355
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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 (CH2) | 43 |
| 2 (CH2) | 38.1 |
| 3 (C) | 212.7 |
| 4 (CH) | 45.1 |
| 5 (CH) | 53.8 |
| 6 (CH2) | 22.3 |
| 7 (CH2) | 34.4 |
| 8 (C) | 42.3 |
| 9 (CH) | 54.4 |
| 10 (C) | 38.6 |
| 11 (CH) | 70 |
| 12 (CH2) | 38.3 |
| 13 (CH) | 37.7 |
| 14 (C) | 42.8 |
| 15 (CH2) | 30.2 |
| 16 (CH2) | 32.9 |
| 17 (C) | 56.6 |
| 18 (CH) | 49.4 |
| 19 (CH) | 47.5 |
| 20 (C) | 150.9 |
| 21 (CH2) | 31.3 |
| 22 (CH2) | 37.4 |
| 23 (CH3) | 12.4 |
| 25 (CH3) | 13.8 |
| 26 (CH3) | 17.5 |
| 27 (CH3) | 14.7 |
| 28 (C) | 178.8 |
| 29 (CH2) | 110.1 |
| 30 (CH3) | 19.6 |
