Spektraris NMR
Lupa-20(29)-ene-3beta,16beta-diol 3-hexadecanoate
Common Name: Lupa-20(29)-ene-3beta,16beta-diol 3-hexadecanoate
Synonyms: Lupa-20(29)-ene-3beta,16beta-diol 3-hexadecanoate
CAS Registry Number:
InChI: InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-28-30-43(6)36(42(39,4)5)27-31-45(8)37(43)25-24-35-41-34(33(2)3)26-29-44(41,7)38(47)32-46(35,45)9/h34-39,41,47H,2,10-32H2,1,3-9H3/t34-,35+,36-,37+,38-,39-,41+,43-,44+,45+,46+/m0/s1
InChIKey: InChIKey=DSAMWSFCGLZQHC-RBMVAVJMSA-N
Formula: C46H80O3
Molecular Weight: 681.127326
Exact Mass: 680.610746
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kundakovic, T., Fokialakis, N., Magiatis, P., Kovacevic, N., Chinou, I. Chem Pharm Bull (2004) 52, 1462-5
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) | 38.37 |
| 2 (CH2) | 23.7 |
| 3 (CH) | 80.53 |
| 4 (C) | 37.72 |
| 5 (CH) | 55.35 |
| 6 (CH2) | 18.15 |
| 7 (CH2) | 34.1 |
| 8 (C) | 40.9 |
| 9 (CH) | 49.87 |
| 10 (C) | 37.65 |
| 11 (CH2) | 20.83 |
| 12 (CH2) | 24.7 |
| 13 (CH) | 38.37 |
| 14 (C) | 44.09 |
| 15 (CH2) | 37.19 |
| 16 (CH) | 76.2 |
| 17 (C) | 43.81 |
| 18 (CH) | 47.63 |
| 19 (CH) | 47.63 |
| 20 (C) | 149.46 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 37.63 |
| 23 (CH3) | 27.93 |
| 24 (CH3) | 15.9 |
| 25 (CH3) | 16.53 |
| 26 (CH3) | 16.13 |
| 27 (CH3) | 16.13 |
| 28 (CH3) | 11.64 |
| 29 (CH2) | 109.82 |
| 30 (CH3) | 19.25 |
| 3a (C) | 173.74 |
| 3b (CH2) | 34.84 |
| 3c (CH2) | 31.9 |
| 3d (CH2) | 26.9 |
| 3e (CH2) | 22.67 |
| 3f (CH2) | 29.25 |
| 3g (CH2) | 29.3 |
| 3h (CH2) | 29.35 |
| 3i (CH2) | 29.4 |
| 3j (CH2) | 29.45 |
| 3k (CH2) | 29.5 |
| 3l (CH2) | 29.55 |
| 3m (CH2) | 29.6 |
| 3n (CH2) | 29.65 |
| 3o (CH2) | 25.14 |
| 3p (CH3) | 14.11 |
