Spektraris NMR
Betulin-3-caffeate triacetate
Common Name: Betulin-3-caffeate triacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H62O8/c1-27(2)32-17-22-45(26-50-28(3)46)24-23-43(9)33(40(32)45)13-15-37-42(8)20-19-38(41(6,7)36(42)18-21-44(37,43)10)53-39(49)16-12-31-11-14-34(51-29(4)47)35(25-31)52-30(5)48/h11-12,14,16,25,32-33,36-38,40H,1,13,15,17-24,26H2,2-10H3/b16-12+/t32-,33+,36-,37+,38-,40+,42-,43+,44+,45+/m0/s1
InChIKey: InChIKey=RLTNPSUYHTVNOC-ONEWQVDSSA-N
Formula: C45H62O8
Molecular Weight: 730.970682
Exact Mass: 730.444469
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Patra A., Chaudhuri S.K., Panda S.K. J Nat Prod (1988) 51, 217
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) | 38.3 |
| 2 (CH2) | 23.6 |
| 3 (CH) | 81 |
| 4 (C) | 37.9 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18 |
| 7 (CH2) | 34.4 |
| 8 (C) | 40.8 |
| 9 (CH) | 50.2 |
| 10 (C) | 36.9 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 25 |
| 13 (CH) | 37.4 |
| 14 (C) | 42.5 |
| 15 (CH2) | 26.9 |
| 16 (CH2) | 29.5 |
| 17 (C) | 46.2 |
| 18 (CH) | 48.6 |
| 19 (CH) | 47.5 |
| 20 (C) | 149.9 |
| 21 (CH2) | 29.5 |
| 22 (CH2) | 34 |
| 23 (CH3) | 27.8 |
| 24 (CH3) | 16.5 |
| 25 (CH3) | 16 |
| 26 (CH3) | 15.9 |
| 27 (CH3) | 14.6 |
| 28 (CH2) | 62.6 |
| 29 (CH2) | 109.7 |
| 30 (CH3) | 18.9 |
| 3a (C) | 166.2 |
| 3b (CH) | 119.9 |
| 3c (CH) | 142.1 |
| 3d (C) | 133.3 |
| 3e (CH) | 122.5 |
| 3f (C) | 142.2 |
| 3g (C) | 143.2 |
| 3h (CH) | 123.7 |
| 3i (CH) | 126.1 |
| 3fa (C) | 171.3 |
| 3fb (CH3) | 20.8 |
| 3ga (C) | 167.7 |
| 3gb (CH3) | 20.4 |
| 28a (C) | 167.8 |
| 28b (CH3) | 20.4 |
