Spektraris NMR
Crategolic acid
Common Name: Crategolic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21+,22-,23+,27+,28-,29-,30+/m1/s1
InChIKey: InChIKey=MDZKJHQSJHYOHJ-ALRGMZBNSA-N
Formula: C30H48O4
Molecular Weight: 472.700853
Exact Mass: 472.35526
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Umehara, K., Takagi, R., Kuroyanagi, M., Ueno, A., Taki, T., Chen, Y.J. Chem Pharm Bull (1992) 40, 401-5
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) | 46.4 |
| 2 (CH) | 68.9 |
| 3 (CH) | 83.9 |
| 4 (C) | 39.1 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 32.5 |
| 8 (C) | 39.3 |
| 9 (CH) | 47.6 |
| 10 (C) | 38.3 |
| 11 (CH2) | 23 |
| 12 (CH) | 122.1 |
| 13 (C) | 143.7 |
| 14 (C) | 41.7 |
| 15 (CH2) | 27.6 |
| 16 (CH2) | 23.6 |
| 17 (C) | 46.6 |
| 18 (CH) | 41.2 |
| 19 (CH2) | 45.8 |
| 20 (C) | 30.6 |
| 21 (CH2) | 33.8 |
| 22 (CH2) | 32.3 |
| 23 (CH3) | 16.8 |
| 24 (CH3) | 28.6 |
| 25 (CH3) | 16.6 |
| 26 (CH3) | 16.5 |
| 27 (CH3) | 25.9 |
| 28 (C) | 178.1 |
| 29 (CH3) | 33 |
| 30 (CH3) | 23.4 |
