Spektraris NMR
3b,20(S),24(R)-Trihydroxyldammar-25-ene 3-caffeate
Common Name: 3b,20(S),24(R)-Trihydroxyldammar-25-ene 3-caffeate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H58O6/c1-24(2)28(40)16-22-39(8,44)27-15-20-37(6)26(27)11-13-32-36(5)19-18-33(35(3,4)31(36)17-21-38(32,37)7)45-34(43)14-10-25-9-12-29(41)30(42)23-25/h9-10,12,14,23,26-28,31-33,40-42,44H,1,11,13,15-22H2,2-8H3/b14-10+/t26-,27+,28-,31+,32-,33+,36+,37-,38-,39+/m1/s1
InChIKey: InChIKey=QSLRNMMCDIMEBR-HGYYBQQISA-N
Formula: C39H58O6
Molecular Weight: 622.875693
Exact Mass: 622.42334
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Wang, K.W., Sun, C.R., Wu, X.D., Pan, Y.J. Planta Med (2006) 72, 370-2
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Dammaranes; 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) | 38.9 |
| 2 (CH2) | 24.2 |
| 3 (CH) | 80.7 |
| 4 (C) | 38.4 |
| 5 (CH) | 55.9 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 35.5 |
| 8 (C) | 40.6 |
| 9 (CH) | 50.7 |
| 10 (C) | 37.3 |
| 11 (CH2) | 21.9 |
| 12 (CH2) | 25.1 |
| 13 (CH) | 42.2 |
| 14 (C) | 50.6 |
| 15 (CH2) | 31.6 |
| 16 (CH2) | 27.9 |
| 17 (CH) | 49.6 |
| 18 (CH3) | 17.2 |
| 19 (CH3) | 15.9 |
| 20 (C) | 73.6 |
| 21 (CH3) | 26.1 |
| 22 (CH2) | 37.8 |
| 23 (CH2) | 30 |
| 24 (CH) | 74.7 |
| 25 (C) | 149.7 |
| 26 (CH2) | 110 |
| 27 (CH3) | 18.1 |
| 28 (CH3) | 28.4 |
| 29 (CH3) | 16.7 |
| 30 (CH3) | 17.1 |
| 3a (C) | 167 |
| 3b (CH) | 115.2 |
| 3c (CH) | 145.5 |
| 3d (C) | 126.2 |
| 3e (CH) | 115.5 |
| 3f (C) | 146.3 |
| 3g (C) | 149 |
| 3h (CH) | 116.4 |
| 3i (CH) | 121.9 |
