Spektraris NMR
3b,20,28-triacetoxylupane caffeate
Common Name: 3b,20,28-triacetoxylupane caffeate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H64O9/c1-27(46)51-26-45-22-17-31(41(6,7)50)39(45)32-13-15-36-42(8)20-19-37(40(4,5)35(42)18-21-44(36,10)43(32,9)23-24-45)54-38(49)16-12-30-11-14-33(52-28(2)47)34(25-30)53-29(3)48/h11-12,14,16,25,31-32,35-37,39,50H,13,15,17-24,26H2,1-10H3/b16-12+/t31-,32-,35+,36-,37+,39-,42+,43-,44-,45-/m1/s1
InChIKey: InChIKey=VXBUOOIAHQOSAF-CWNNMRGRSA-N
Formula: C45H64O9
Molecular Weight: 748.985968
Exact Mass: 748.455034
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Pokhilo N.D., Denisenko V.A., Baranov V.I., Uvarova M.I. Khim Prir Soedin (1986) 22, 650
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) | 81.1 |
| 4 (C) | 38 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 34 |
| 8 (C) | 41.5 |
| 9 (CH) | 50.2 |
| 10 (C) | 37 |
| 11 (CH2) | 21.4 |
| 12 (CH2) | 28.8 |
| 13 (CH) | 36.7 |
| 14 (C) | 43.4 |
| 15 (CH2) | 27.3 |
| 16 (CH2) | 30.4 |
| 17 (C) | 47.9 |
| 18 (CH) | 48.9 |
| 19 (CH) | 49.7 |
| 20 (C) | 73 |
| 21 (CH2) | 28.1 |
| 22 (CH2) | 34.4 |
| 23 (CH3) | 28 |
| 24 (CH3) | 16.7 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 16.2 |
| 27 (CH3) | 15.2 |
| 28 (CH2) | 62.8 |
| 29 (CH3) | 24.8 |
| 30 (CH3) | 31.6 |
| 3a (C) | 167.5 |
| 3b (CH) | 119.9 |
| 3c (CH) | 142.3 |
| 3d (C) | 133.2 |
| 3e (CH) | 123.6 |
| 3f (C) | 142.1 |
| 3g (C) | 143.3 |
| 3h (CH) | 122.4 |
| 3i (CH) | 126 |
| 3fa (C) | 170.9 |
| 3fb (CH3) | 20.9 |
| 3ga (C) | 166 |
| 3gb (CH3) | 20.4 |
| 28a (C) | 167.4 |
| 28b (CH3) | 20.4 |
