Spektraris NMR
CHEMBL487488
Common Name: CHEMBL487488
Synonyms: CHEMBL487488
CAS Registry Number:
InChI: InChI=1S/C31H48O5/c1-18(27(35)36-8)15-20(32)16-19(2)31(7)17-23(33)26-21-9-10-24-28(3,4)25(34)12-13-29(24,5)22(21)11-14-30(26,31)6/h15,19-20,22,24-25,32,34H,9-14,16-17H2,1-8H3/b18-15+/t19-,20+,22+,24+,25-,29-,30-,31+/m1/s1
InChIKey: InChIKey=SBOYORXZEZYALE-YMHVJQCZSA-N
Formula: C31H48O5
Molecular Weight: 500.710994
Exact Mass: 500.350175
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 : Friedolanostanes; 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) | 32.14 |
| 2 (CH2) | 25.58 |
| 3 (CH) | 75.73 |
| 4 (C) | 37.6 |
| 5 (CH) | 47.88 |
| 6 (CH2) | 22.58 |
| 7 (CH2) | 28.92 |
| 8 (C) | 152.9 |
| 9 (CH) | 49 |
| 10 (C) | 41.56 |
| 11 (CH2) | 17.86 |
| 12 (CH2) | 30.07 |
| 13 (C) | 45.66 |
| 14 (C) | 138.28 |
| 15 (C) | 207.59 |
| 16 (CH2) | 52.28 |
| 17 (C) | 44.41 |
| 18 (CH3) | 16.33 |
| 19 (CH3) | 21.05 |
| 20 (CH) | 33.39 |
| 21 (CH3) | 15.36 |
| 22 (CH2) | 39.18 |
| 23 (CH) | 66.54 |
| 24 (CH) | 144.3 |
| 25 (C) | 127.11 |
| 26 (C) | 168.4 |
| 27 (CH3) | 12.7 |
| 28 (CH3) | 28.47 |
| 29 (CH3) | 22.22 |
| 30 (CH3) | 16.21 |
| 26a (CH3) | 51.98 |
