Spektraris NMR
3-Oxooleana-12-ene-7beta,16beta,28-triol triacetate
Common Name: 3-Oxooleana-12-ene-7beta,16beta,28-triol triacetate
Synonyms: 3-Oxooleana-12-ene-7beta,16beta,28-triol triacetate
CAS Registry Number:
InChI: InChI=1S/C36H54O7/c1-21(37)41-20-36-16-15-31(4,5)18-25(36)24-11-12-26-33(8)14-13-28(40)32(6,7)27(33)17-29(42-22(2)38)35(26,10)34(24,9)19-30(36)43-23(3)39/h11,25-27,29-30H,12-20H2,1-10H3/t25-,26+,27-,29-,30-,33+,34+,35-,36+/m0/s1
InChIKey: InChIKey=MBBWNSHWJZSJLF-SXDGNVCLSA-N
Formula: C36H54O7
Molecular Weight: 598.811127
Exact Mass: 598.386954
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Li, P.L., Jia, Z.J. Helv Chim Acta (2008) 91, 1717-27
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 38.9 |
| 2 (CH2) | 33.8 |
| 3 (C) | 216.9 |
| 4 (C) | 47.2 |
| 5 (CH) | 51.9 |
| 6 (CH2) | 26.3 |
| 7 (CH) | 75.2 |
| 8 (C) | 44.5 |
| 9 (CH) | 46.3 |
| 10 (C) | 36.8 |
| 11 (CH2) | 23.6 |
| 12 (CH) | 124 |
| 13 (C) | 141.3 |
| 14 (C) | 44.5 |
| 15 (CH2) | 34.4 |
| 16 (CH) | 68.5 |
| 17 (C) | 39.6 |
| 18 (CH) | 43.4 |
| 19 (CH2) | 46 |
| 20 (C) | 30.9 |
| 21 (CH2) | 34.1 |
| 22 (CH2) | 23.6 |
| 23 (CH3) | 27.1 |
| 24 (CH3) | 21.8 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 11.3 |
| 27 (CH3) | 27 |
| 28 (CH2) | 66.2 |
| 29 (CH3) | 33.1 |
| 30 (CH3) | 23.6 |
| 7a (C) | 170.3 |
| 7b (CH3) | 21.6 |
| 16a (C) | 170.3 |
| 16b (CH3) | 21.3 |
| 28a (C) | 171.5 |
| 28b (CH3) | 21.8 |
