Spektraris NMR
acetylursolic acid
Common Name: acetylursolic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1
InChIKey: InChIKey=PHFUCJXOLZAQNH-OTMOLZNZSA-N
Formula: C32H50O4
Molecular Weight: 498.738206
Exact Mass: 498.37091
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Taketa, A.T.C., Breitmaier, E., Schenkel, E.P. J Braz Chem Soc (2004) 15, 205-11
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 38.4 |
| 2 (CH2) | 24.1 |
| 3 (CH) | 80.9 |
| 4 (C) | 38 |
| 5 (CH) | 55.7 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 33.5 |
| 8 (C) | 40 |
| 9 (CH) | 47.9 |
| 10 (C) | 37.2 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 125.6 |
| 13 (C) | 139.4 |
| 14 (C) | 42.6 |
| 15 (CH2) | 28.8 |
| 16 (CH2) | 25 |
| 17 (C) | 48.2 |
| 18 (CH) | 53.6 |
| 19 (CH) | 39.5 |
| 20 (CH) | 39.6 |
| 21 (CH2) | 31.2 |
| 22 (CH2) | 37.6 |
| 23 (CH3) | 28.3 |
| 24 (CH3) | 17.1 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 17.5 |
| 27 (CH3) | 24.1 |
| 28 (C) | 180.1 |
| 29 (CH3) | 17.7 |
| 30 (CH3) | 21.6 |
| 3a (C) | 170.7 |
| 3b (CH3) | 21.3 |
