Spektraris NMR
Sambuculin-a (lupeol-3-palmitate)
Common Name: Sambuculin-a (lupeol-3-palmitate)
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36+,37-,38+,39-,41+,43+,44-,45+,46+/m0/s1
InChIKey: InChIKey=BWXDHBQGBNPJMN-VBHWJLTNSA-N
Formula: C46H80O2
Molecular Weight: 665.127921
Exact Mass: 664.615832
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lin C.N., Tome W.P. Planta Med (1988) 54, 223
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) | 38.4 |
| 2 (CH2) | 23.8 |
| 3 (CH) | 80.6 |
| 4 (C) | 37.9 |
| 5 (CH) | 55.4 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 34.2 |
| 8 (C) | 40.9 |
| 9 (CH) | 50.4 |
| 10 (C) | 37.1 |
| 11 (CH2) | 21 |
| 12 (CH2) | 25.2 |
| 13 (CH) | 38.1 |
| 14 (C) | 42.9 |
| 15 (CH2) | 27.5 |
| 16 (CH2) | 35.6 |
| 17 (C) | 43 |
| 18 (CH) | 48 |
| 19 (CH) | 48.3 |
| 20 (C) | 150.9 |
| 21 (CH2) | 29.7 |
| 22 (CH2) | 40 |
| 23 (CH3) | 28 |
| 24 (CH3) | 16.6 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 16 |
| 27 (CH3) | 14.5 |
| 28 (CH3) | 18 |
| 29 (CH2) | 109.4 |
| 30 (CH3) | 19.3 |
| 3a (C) | 173.2 |
| 3b (CH2) | 34.7 |
| 3c (CH2) | 25.1 |
| 3d (CH2) | 29.7 |
| 3e (CH2) | 29.5 |
| 3f (CH2) | 29.4 |
| 3g (CH2) | 29.3 |
| 3h (CH2) | 29.3 |
| 3i (CH2) | 29.3 |
| 3j (CH2) | 29.3 |
| 3k (CH2) | 29.3 |
| 3l (CH2) | 29.3 |
| 3m (CH2) | 29.3 |
| 3n (CH2) | 32 |
| 3o (CH2) | 22.7 |
| 3p (CH3) | 14.1 |
