Spektraris NMR
3beta-Hydroxy-27-benzoyloxylupa-20(29)-ene-28-oic acid methyl ester
Common Name: 3beta-Hydroxy-27-benzoyloxylupa-20(29)-ene-28-oic acid methyl ester
Synonyms: 3beta-Hydroxy-27-benzoyloxylupa-20(29)-ene-28-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C38H54O5/c1-24(2)26-15-20-37(33(41)42-7)21-22-38(23-43-32(40)25-11-9-8-10-12-25)27(31(26)37)13-14-29-35(5)18-17-30(39)34(3,4)28(35)16-19-36(29,38)6/h8-12,26-31,39H,1,13-23H2,2-7H3/t26-,27+,28-,29+,30-,31+,35-,36+,37-,38-/m0/s1
InChIKey: InChIKey=OTMSXKDOMJSATA-WWQOKUFPSA-N
Formula: C38H54O5
Molecular Weight: 590.833789
Exact Mass: 590.397125
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chen, W., Tang, W., Lou, L., Zhao, W. Phytochemistry (2006) 67, 1041-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 38.9 |
| 2 (CH2) | 27.4 |
| 3 (CH) | 78.7 |
| 4 (C) | 38.8 |
| 5 (CH) | 55.5 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 35.4 |
| 8 (C) | 41.5 |
| 9 (CH) | 52.1 |
| 10 (C) | 37.5 |
| 11 (CH2) | 21.1 |
| 12 (CH2) | 25.4 |
| 13 (CH) | 39.2 |
| 14 (C) | 45.7 |
| 15 (CH2) | 24.3 |
| 16 (CH2) | 32.6 |
| 17 (C) | 56.4 |
| 18 (CH) | 49.9 |
| 19 (CH) | 46.9 |
| 20 (C) | 150.1 |
| 21 (CH2) | 30.5 |
| 22 (CH2) | 36.6 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 16.7 |
| 25 (CH3) | 16.4 |
| 26 (CH3) | 15.4 |
| 27 (CH2) | 63.9 |
| 28 (C) | 176.6 |
| 29 (CH2) | 109.9 |
| 30 (CH3) | 19.5 |
| 27a (C) | 166.7 |
| 27b (C) | 130.6 |
| 27c (CH) | 129.5 |
| 27d (CH) | 128.5 |
| 27e (CH) | 133 |
| 27f (CH) | 128.5 |
| 27g (CH) | 129.5 |
| 28a (CH3) | 51.4 |
