Spektraris NMR
Epikatonic acid
Common Name: Epikatonic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1
InChIKey: InChIKey=JZFSMVXQUWRSIW-FWXFQHTDSA-N
Formula: C30H48O3
Molecular Weight: 456.701448
Exact Mass: 456.360345
NMR Solvent: C+P
MHz:
Calibration:
NMR references: 13C - Silva, G.D.F., Duarte, L.P., Filho, S.A.V., Doriguetto, A.C., Mascarenhas, Y.P., Ellena, J., Castellano, E.E., Cota, A.B. Magn Reson Chem (2002) 40, 366-70
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) | 38.31 |
| 2 (CH2) | 26.88 |
| 3 (CH) | 77.91 |
| 4 (C) | 38.45 |
| 5 (CH) | 54.86 |
| 6 (CH2) | 17.98 |
| 7 (CH2) | 32.23 |
| 8 (C) | 39.38 |
| 9 (CH) | 47.19 |
| 10 (C) | 36.5 |
| 11 (CH2) | 23.1 |
| 12 (CH) | 122.15 |
| 13 (C) | 143.78 |
| 14 (C) | 41.23 |
| 15 (CH2) | 25.63 |
| 16 (CH2) | 26.56 |
| 17 (C) | 32.02 |
| 18 (CH) | 45.77 |
| 19 (CH2) | 40.42 |
| 20 (C) | 42.03 |
| 21 (CH2) | 28.88 |
| 22 (CH2) | 35.72 |
| 23 (CH3) | 27.79 |
| 24 (CH3) | 15.37 |
| 25 (CH3) | 15.03 |
| 26 (CH3) | 16.37 |
| 27 (CH3) | 25.47 |
| 28 (CH3) | 27.79 |
| 29 (C) | 181.28 |
| 30 (CH3) | 19.1 |
