Spektraris NMR
CHEMBL467981
Common Name: CHEMBL467981
Synonyms: CHEMBL467981
CAS Registry Number:
InChI: InChI=1S/C30H50O3/c1-19(10-9-14-26(2,3)33)20-13-15-30(8)25-23(31)18-22-21(11-12-24(32)27(22,4)5)28(25,6)16-17-29(20,30)7/h9,14,18-21,23-25,31-33H,10-13,15-17H2,1-8H3/b14-9+/t19-,20-,21-,23+,24+,25-,28+,29-,30+/m1/s1
InChIKey: InChIKey=FDINJVUVNVFMKX-NGPVLLJVSA-N
Formula: C30H50O3
Molecular Weight: 458.717329
Exact Mass: 458.375995
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chang, C.I., Chen, C.R., Liao, Y.W., Cheng, H.L., Chen, Y.C., Chou, C.H. J Nat Prod (2008) 71, 1327-30
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cucurbitanes; 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) | 20.9 |
| 2 (CH2) | 28.7 |
| 3 (CH) | 76.7 |
| 4 (C) | 41.5 |
| 5 (C) | 146.8 |
| 6 (CH) | 122.5 |
| 7 (CH) | 68.2 |
| 8 (CH) | 53.1 |
| 9 (C) | 33.9 |
| 10 (CH) | 38.5 |
| 11 (CH2) | 32.5 |
| 12 (CH2) | 30 |
| 13 (C) | 45.8 |
| 14 (C) | 48.2 |
| 15 (CH2) | 34.6 |
| 16 (CH2) | 27.7 |
| 17 (CH) | 49.9 |
| 18 (CH3) | 15.4 |
| 19 (CH3) | 29.5 |
| 20 (CH) | 36.2 |
| 21 (CH3) | 18.7 |
| 22 (CH2) | 39.1 |
| 23 (CH) | 125.3 |
| 24 (CH) | 139.4 |
| 25 (C) | 70.7 |
| 26 (CH3) | 29.8 |
| 27 (CH3) | 29.9 |
| 28 (CH3) | 27.8 |
| 29 (CH3) | 25.4 |
| 30 (CH3) | 17.8 |
