Spektraris NMR
21α-Hydroxyserrat-14-en-3β-yl dihydrocaffeate
Common Name: 21α-Hydroxyserrat-14-en-3β-yl dihydrocaffeate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H58O5/c1-35(2)29-13-10-25-23-37(5)19-16-30-36(3,4)33(44-34(43)15-9-24-8-12-27(40)28(41)22-24)18-21-39(30,7)31(37)14-11-26(25)38(29,6)20-17-32(35)42/h8,10,12,22,26,29-33,40-42H,9,11,13-21,23H2,1-7H3/t26-,29-,30-,31-,32-,33-,37-,38+,39-/m0/s1
InChIKey: InChIKey=LRDNGJPHSOZKDQ-WQTAACKQSA-N
Formula: C39H58O5
Molecular Weight: 606.876288
Exact Mass: 606.428425
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Zhou, H., Tan, C.H., Jiang, S.H., Zhu, D.Y. J Nat Prod (2003) 66, 1328-32
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Serratanes; 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) | 38.1 |
| 2 (CH2) | 28.4 |
| 3 (CH) | 80.3 |
| 4 (C) | 37.9 |
| 5 (CH) | 55.5 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 45 |
| 8 (C) | 37.1 |
| 9 (CH) | 62.3 |
| 10 (C) | 37.9 |
| 11 (CH2) | 25.2 |
| 12 (CH2) | 27.3 |
| 13 (CH) | 57.3 |
| 14 (C) | 138.4 |
| 15 (CH) | 122.6 |
| 16 (CH2) | 24.4 |
| 17 (CH) | 49.8 |
| 18 (C) | 36.2 |
| 19 (CH2) | 37.3 |
| 20 (CH2) | 24 |
| 21 (CH) | 78 |
| 22 (C) | 39.3 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 16.6 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 19.8 |
| 27 (CH2) | 56.1 |
| 28 (CH3) | 13.6 |
| 29 (CH3) | 15.2 |
| 30 (CH3) | 28 |
| 3a (C) | 172.6 |
| 3b (CH2) | 36.7 |
| 3c (CH2) | 30.8 |
| 3d (C) | 132.3 |
| 3e (CH) | 116.7 |
| 3f (C) | 147.1 |
| 3g (C) | 145.4 |
| 3h (CH) | 116.3 |
| 3i (CH) | 119.5 |
