Spektraris NMR
CHEMBL467982
Common Name: CHEMBL467982
Synonyms: CHEMBL467982
CAS Registry Number:
InChI: InChI=1S/C33H54O4/c1-21(12-11-16-29(3,4)35)23-15-17-33(9)28-26(36-10)20-25-24(31(28,7)18-19-32(23,33)8)13-14-27(30(25,5)6)37-22(2)34/h11,16,20-21,23-24,26-28,35H,12-15,17-19H2,1-10H3/b16-11+/t21-,23-,24-,26+,27+,28-,31+,32-,33+/m1/s1
InChIKey: InChIKey=HTNIITNSZZBRJS-FGYVLPADSA-N
Formula: C33H54O4
Molecular Weight: 514.780705
Exact Mass: 514.40221
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) | 21.6 |
| 2 (CH2) | 26.4 |
| 3 (CH) | 78.6 |
| 4 (C) | 39.9 |
| 5 (C) | 146.8 |
| 6 (CH) | 119.2 |
| 7 (CH) | 77.3 |
| 8 (CH) | 47.7 |
| 9 (C) | 33.9 |
| 10 (CH) | 38.6 |
| 11 (CH2) | 32.3 |
| 12 (CH2) | 30 |
| 13 (C) | 46 |
| 14 (C) | 47.8 |
| 15 (CH2) | 34.6 |
| 16 (CH2) | 27.6 |
| 17 (CH) | 49.9 |
| 18 (CH3) | 15.4 |
| 19 (CH3) | 28.5 |
| 20 (CH) | 36.2 |
| 21 (CH3) | 18.6 |
| 22 (CH2) | 39 |
| 23 (CH) | 125.2 |
| 24 (CH) | 139.4 |
| 25 (C) | 70.6 |
| 26 (CH3) | 29.8 |
| 27 (CH3) | 29.9 |
| 28 (CH3) | 27.9 |
| 29 (CH3) | 24.8 |
| 30 (CH3) | 17.9 |
| 3a (C) | 170.9 |
| 3b (CH3) | 21.2 |
| 7a (CH3) | 56.3 |
