Spektraris NMR
CHEMBL519711
Common Name: CHEMBL519711
Synonyms: CHEMBL519711
CAS Registry Number:
InChI: InChI=1S/C31H48O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h11-12,19-20,24-26,33H,9-10,13-18H2,1-8H3/t19-,20+,24-,25+,26+,29-,30-,31+/m1/s1
InChIKey: InChIKey=QIMIUNGNQNMMLJ-UYDCODMTSA-N
Formula: C31H48O4
Molecular Weight: 484.711589
Exact Mass: 484.35526
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Vieira L.M., Kijjoa A., Silva A.M., Mondranondra I.O., Kengthong S., Gales L., Damas A.M., Herz W. Phytochemistry (2004) 65, 393-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lanostanes; 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) | 36.09 |
| 2 (CH2) | 27.72 |
| 3 (CH) | 78.86 |
| 4 (C) | 39.11 |
| 5 (CH) | 52.43 |
| 6 (CH2) | 21.2 |
| 7 (CH2) | 27.96 |
| 8 (CH) | 39.88 |
| 9 (C) | 149.43 |
| 10 (C) | 39.59 |
| 11 (CH) | 114.41 |
| 12 (CH2) | 31.13 |
| 13 (C) | 50.93 |
| 14 (C) | 46.59 |
| 15 (CH2) | 40.76 |
| 16 (CH) | 120.27 |
| 17 (C) | 155.67 |
| 18 (CH3) | 19.34 |
| 19 (CH3) | 22.13 |
| 20 (CH) | 27.96 |
| 21 (CH3) | 21.09 |
| 22 (CH2) | 49.47 |
| 23 (C) | 208.16 |
| 24 (CH2) | 46.61 |
| 25 (CH) | 34.46 |
| 26 (C) | 176.33 |
| 27 (CH3) | 17.06 |
| 28 (CH3) | 28.22 |
| 29 (CH3) | 15.65 |
| 30 (CH3) | 19.89 |
| 26a (CH3) | 51.85 |
