Spektraris NMR
CHEMBL450718
Common Name: CHEMBL450718
Synonyms: CHEMBL450718
CAS Registry Number:
InChI: InChI=1S/C34H54O4/c1-21(2)24-12-15-31(7)18-19-32(8)25(29(24)31)10-11-27-33(32,9)16-13-26-30(5,6)28(38-23(4)36)14-17-34(26,27)20-37-22(3)35/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27-,28-,29+,31+,32+,33+,34+/m0/s1
InChIKey: InChIKey=WWKHBJFZCNVMHO-FMJBZOEDSA-N
Formula: C34H54O4
Molecular Weight: 526.791441
Exact Mass: 526.40221
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Prakash Chaturvedula V.S., Schilling J.K., Johnson R.K., Kingston D.G. J Nat Prod (2003) 66, 419-22
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) | 34 |
| 2 (CH2) | 23.7 |
| 3 (CH) | 81 |
| 4 (C) | 37.7 |
| 5 (CH) | 55.5 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 34.2 |
| 8 (C) | 40.9 |
| 9 (CH) | 50.5 |
| 10 (C) | 42.7 |
| 11 (CH2) | 20.8 |
| 12 (CH2) | 25.3 |
| 13 (CH) | 37.9 |
| 14 (C) | 42.8 |
| 15 (CH2) | 27.2 |
| 16 (CH2) | 35.5 |
| 17 (C) | 42.9 |
| 18 (CH) | 48.2 |
| 19 (CH) | 47.9 |
| 20 (C) | 150.3 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 40 |
| 23 (CH3) | 28 |
| 24 (CH3) | 15.6 |
| 25 (CH2) | 62.9 |
| 26 (CH3) | 16.3 |
| 27 (CH3) | 14.8 |
| 28 (CH3) | 18.2 |
| 29 (CH2) | 110 |
| 30 (CH3) | 19.3 |
| 3a (C) | 171.2 |
| 3b (CH3) | 21.1 |
| 25a (C) | 171.7 |
| 25b (CH3) | 21.3 |
