Spektraris NMR
3b,25-Epoxy-3a,21a-dihydroxy-22b-angeloyloxyolean-12-ene-28-oic acid
Common Name: 3b,25-Epoxy-3a,21a-dihydroxy-22b-angeloyloxyolean-12-ene-28-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H52O7/c1-9-20(2)27(37)42-26-25(36)29(3,4)18-22-21-10-11-24-32(8,31(21,7)14-16-34(22,26)28(38)39)13-12-23-30(5,6)35(40)17-15-33(23,24)19-41-35/h9-10,22-26,36,40H,11-19H2,1-8H3,(H,38,39)/b20-9-/t22-,23-,24-,25+,26+,31+,32+,33+,34-,35+/m0/s1
InChIKey: InChIKey=CTQRAHWNNVEBTE-OOOKTXHMSA-N
Formula: C35H52O7
Molecular Weight: 584.78451
Exact Mass: 584.371304
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Wachter, G.A., Valcic, S., Franzblau, S.G., Suarez, E., Timmermann, B.N. J Nat Prod (2001) 64, 37-41
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) | 35.8 |
| 2 (CH2) | 30.8 |
| 3 (C) | 97.8 |
| 4 (C) | 40.6 |
| 5 (CH) | 50.6 |
| 6 (CH2) | 20 |
| 7 (CH2) | 31.7 |
| 8 (C) | 38.7 |
| 9 (CH) | 42.5 |
| 10 (C) | 35.2 |
| 11 (CH2) | 24.3 |
| 12 (CH) | 122.6 |
| 13 (C) | 144.3 |
| 14 (C) | 42.7 |
| 15 (CH2) | 28.5 |
| 16 (CH2) | 26.3 |
| 17 (C) | 51.4 |
| 18 (CH) | 40.6 |
| 19 (CH2) | 41.8 |
| 20 (C) | 35 |
| 21 (CH) | 74.2 |
| 22 (CH) | 79.7 |
| 23 (CH3) | 27.8 |
| 24 (CH3) | 19.4 |
| 25 (CH2) | 67.5 |
| 26 (CH3) | 17.6 |
| 27 (CH3) | 25.2 |
| 28 (C) | 176.6 |
| 29 (CH3) | 29.1 |
| 30 (CH3) | 25.1 |
| 22a (C) | 166.7 |
| 22b (C) | 128.5 |
| 22c (CH) | 138.1 |
| 22d (CH3) | 20.7 |
| 22ba (CH3) | 15.8 |
