Spektraris NMR
Katononic acid
Common Name: Katononic acid
Synonyms: 3-Oxo-12-oleanen-29-oic acid
CAS Registry Number: 76094-29-6
InChI: InChI=1S/C30H46O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22?,24?,27+,28-,29+,30+/m0/s1
InChIKey: InChIKey=DQOFFNPCGATPDE-NSXNSXHQSA-N
Formula: C30H46O3
Molecular Weight: 454.68444
Exact Mass: 454.344695
NMR Solvent: CDCl3
MHz: 400 (1H); 100 (13C)
Calibration: TMS
NMR references: 1H, 13C - Nakano K., Oose Y., Masuda Y., Kamada H., Takaishi Y. (1997) A diterpenoid and triterpenes from tissue cultures of Tripterygium wilfordii. Phytochemistry 45, 293-296.
Species: Tripterygium wilfordii - Nakano K., Oose Y., Masuda Y., Kamada H., Takaishi Y. (1997) A diterpenoid and triterpenes from tissue cultures of Tripterygium wilfordii. Phytochemistry 45, 293-296.
Notes: 1H spectral peaks poorly assigned.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 12 | 5.25 | s | |
| CH3 (position unknown) | 0.87 | s | |
| CH3 (position unknown) | 1.02 | s | |
| CH3 (position unknown) | 1.06 | s | |
| CH3 (position unknown) | 1.07 | s | |
| CH3 (position unknown) | 1.1 | s | |
| CH3 (position unknown) | 1.15 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 39.3 |
| 2 | 34.2 |
| 3 | 217.9 |
| 4 | 47.5 |
| 5 | 55.2 |
| 6 | 19.6 |
| 7 | 32.4 |
| 8 | 39.8 |
| 9 | 46.9 |
| 10 | 36 |
| 11 | 23.5 |
| 12 | 122.6 |
| 13 | 144 |
| 14 | 41.6 |
| 15 | 25.9 |
| 16 | 26.9 |
| 17 | 32.4 |
| 18 | 46 |
| 19 | 40.2 |
| 20 | 42.5 |
| 21 | 28.9 |
| 22 | 35.7 |
| 23 | 26.5 |
| 24 | 21.5 |
| 25 | 15.2 |
| 26 | 16.7 |
| 27 | 25.8 |
| 28 | 28.2 |
| 29 | 182.1 |
| 30 | 19.1 |
