Spektraris NMR
3a-hydroxylup-20(29)-en-23,28-dioic acid dimethyl ester
Common Name: 3a-hydroxylup-20(29)-en-23,28-dioic acid dimethyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H50O5/c1-19(2)20-11-16-32(27(35)37-8)18-17-29(4)21(25(20)32)9-10-22-28(3)14-13-24(33)31(6,26(34)36-7)23(28)12-15-30(22,29)5/h20-25,33H,1,9-18H2,2-8H3/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1
InChIKey: InChIKey=PSMBCSNLCOGQNH-ZESURFQCSA-N
Formula: C32H50O5
Molecular Weight: 514.737611
Exact Mass: 514.365825
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Preiss A., Adam M.L.G., Budesinsky M. Magn Reson Chem (1986) 24, 915
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) | 32.4 |
| 2 (CH2) | 25 |
| 3 (CH) | 72.6 |
| 4 (C) | 51.8 |
| 5 (CH) | 45.3 |
| 6 (CH2) | 20.8 |
| 7 (CH2) | 34 |
| 8 (C) | 41.3 |
| 9 (CH) | 50.6 |
| 10 (C) | 37 |
| 11 (CH2) | 21.5 |
| 12 (CH2) | 25.6 |
| 13 (CH) | 38.3 |
| 14 (C) | 42.7 |
| 15 (CH2) | 29.7 |
| 16 (CH2) | 32.2 |
| 17 (C) | 56.7 |
| 18 (CH) | 49.6 |
| 19 (CH) | 47 |
| 20 (C) | 150.6 |
| 21 (CH2) | 30.7 |
| 22 (CH2) | 37 |
| 23 (C) | 178.1 |
| 24 (CH3) | 16.9 |
| 25 (CH3) | 16.5 |
| 26 (CH3) | 16.2 |
| 27 (CH3) | 14.8 |
| 28 (C) | 176.7 |
| 29 (CH2) | 109.6 |
| 30 (CH3) | 19.3 |
| 23a (CH3) | 51.9 |
| 28a (CH3) | 51.2 |
