Spektraris NMR
3-Oxooleana-12-ene-27-oic acid
Common Name: 3-Oxooleana-12-ene-27-oic acid
Synonyms: 3-Oxooleana-12-ene-27-oic acid
CAS Registry Number:
InChI: InChI=1S/C30H46O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27+,28-,29+,30+/m0/s1
InChIKey: InChIKey=DQHMTWAVBRLUSK-FLYBRSFCSA-N
Formula: C30H46O3
Molecular Weight: 454.685566
Exact Mass: 454.344695
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chen T.K., Aics D.C., Baenziger N.C., Wiemer D.F. J Org Chem (1983) 48, 3525-31
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) | 39 |
| 2 (CH2) | 34.3 |
| 3 (C) | 217.8 |
| 4 (C) | 47.1 |
| 5 (CH) | 54.5 |
| 6 (CH2) | 19.5 |
| 7 (CH2) | 34 |
| 8 (C) | 39.8 |
| 9 (CH) | 49.2 |
| 10 (C) | 36.1 |
| 11 (CH2) | 22.9 |
| 12 (CH) | 125.8 |
| 13 (C) | 137.6 |
| 14 (C) | 55.7 |
| 15 (CH2) | 22.2 |
| 16 (CH2) | 29.7 |
| 17 (C) | 32.9 |
| 18 (CH) | 46.2 |
| 19 (CH2) | 44 |
| 20 (C) | 31 |
| 21 (CH2) | 35.8 |
| 22 (CH2) | 36.5 |
| 23 (CH3) | 26.9 |
| 24 (CH3) | 21.4 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 17.9 |
| 27 (C) | 181.4 |
| 28 (CH3) | 28.2 |
| 29 (CH3) | 33.5 |
| 30 (CH3) | 23.5 |
