Spektraris NMR
3b,20(S),25-Trihydroxyldammar-23(Z)-ene 3-caffeate
Common Name: 3b,20(S),25-Trihydroxyldammar-23(Z)-ene 3-caffeate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H58O6/c1-34(2,43)19-9-20-39(8,44)27-16-22-37(6)26(27)12-14-31-36(5)21-18-32(35(3,4)30(36)17-23-38(31,37)7)45-33(42)15-11-25-10-13-28(40)29(41)24-25/h9-11,13,15,19,24,26-27,30-32,40-41,43-44H,12,14,16-18,20-23H2,1-8H3/b15-11+,19-9-/t26-,27+,30+,31-,32+,36+,37-,38-,39+/m1/s1
InChIKey: InChIKey=QNEUWEKCOZTHIB-HPQIIQMWSA-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) | 38.4 |
| 2 (CH2) | 24.2 |
| 3 (CH) | 80.5 |
| 4 (C) | 39 |
| 5 (CH) | 56 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 35.3 |
| 8 (C) | 40.8 |
| 9 (CH) | 50.7 |
| 10 (C) | 37.3 |
| 11 (CH2) | 21.9 |
| 12 (CH2) | 24.9 |
| 13 (CH) | 42.1 |
| 14 (C) | 50.7 |
| 15 (CH2) | 31.5 |
| 16 (CH2) | 27.9 |
| 17 (CH) | 49.6 |
| 18 (CH3) | 17.2 |
| 19 (CH3) | 16 |
| 20 (C) | 74 |
| 21 (CH3) | 26.8 |
| 22 (CH2) | 44.9 |
| 23 (CH) | 122.6 |
| 24 (CH) | 142 |
| 25 (C) | 69.6 |
| 26 (CH3) | 30.8 |
| 27 (CH3) | 30.8 |
| 28 (CH3) | 28.4 |
| 29 (CH3) | 16.7 |
| 30 (CH3) | 17 |
| 3a (C) | 167 |
| 3b (CH) | 115.2 |
| 3c (CH) | 145.4 |
| 3d (C) | 115.5 |
| 3e (CH) | 126.3 |
| 3f (C) | 146.3 |
| 3g (C) | 149 |
| 3h (CH) | 116.5 |
| 3i (CH) | 121.9 |
