Spektraris NMR
Betulin-3-Caffeate
Common Name: Betulin-3-Caffeate
Synonyms: Betulin-3-Caffeate
CAS Registry Number:
InChI: InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1
InChIKey: InChIKey=VOQSZICWRNPAMF-IUGYEWCASA-N
Formula: C39H56O5
Molecular Weight: 604.860407
Exact Mass: 604.412775
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Pan, H.F., Lundgren, L.N., Andersson, R. Phytochemistry (1994) 37, 795-9
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) | 39.1 |
| 2 (CH2) | 24.6 |
| 3 (CH) | 80.9 |
| 4 (C) | 38.7 |
| 5 (CH) | 56.1 |
| 6 (CH2) | 19.3 |
| 7 (CH2) | 35 |
| 8 (C) | 41.1 |
| 9 (CH) | 51.1 |
| 10 (C) | 37.9 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 26.1 |
| 13 (CH) | 38.1 |
| 14 (C) | 43.5 |
| 15 (CH2) | 27.9 |
| 16 (CH2) | 30.1 |
| 17 (C) | 48.7 |
| 18 (CH) | 49.5 |
| 19 (CH) | 48.7 |
| 20 (C) | 151.6 |
| 21 (CH2) | 30.6 |
| 22 (CH2) | 34.8 |
| 23 (CH3) | 28.4 |
| 24 (CH3) | 17.1 |
| 25 (CH3) | 16.6 |
| 26 (CH3) | 16.4 |
| 27 (CH3) | 15.1 |
| 28 (CH2) | 59.7 |
| 29 (CH2) | 109.9 |
| 30 (CH3) | 18.9 |
| 3a (C) | 167.1 |
| 3b (CH) | 116.2 |
| 3c (CH) | 145.2 |
| 3d (C) | 127.6 |
| 3e (CH) | 115.1 |
| 3f (C) | 146.2 |
| 3g (C) | 148.6 |
| 3h (CH) | 116.3 |
| 3i (CH) | 122.4 |
