Spektraris NMR
Uvaol-3-caffeate
Common Name: Uvaol-3-caffeate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H56O5/c1-24-14-19-39(23-40)21-20-37(6)27(34(39)25(24)2)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-26-8-11-28(41)29(42)22-26/h8-11,13,22,24-25,30-32,34,40-42H,12,14-21,23H2,1-7H3/b13-9+/t24-,25+,30+,31-,32+,34+,36+,37-,38-,39-/m1/s1
InChIKey: InChIKey=VAVKRHSGFFQRKW-APPDBDSJSA-N
Formula: C39H56O5
Molecular Weight: 604.860407
Exact Mass: 604.412775
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Ohsaki, A., Imai, Y., Naruse, M., Ayabe, S., Komiyama, K., Takashima, J. J Nat Prod (2004) 67, 469-71
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 33.6 |
| 2 (CH2) | 24.1 |
| 3 (CH) | 80.9 |
| 4 (C) | 38.9 |
| 5 (CH) | 56 |
| 6 (CH2) | 17.9 |
| 7 (CH2) | 39.2 |
| 8 (C) | 40.9 |
| 9 (CH) | 48.4 |
| 10 (C) | 37.6 |
| 11 (CH2) | 23.9 |
| 12 (CH) | 122.5 |
| 13 (C) | 140.1 |
| 14 (C) | 42.8 |
| 15 (CH2) | 24.5 |
| 16 (CH2) | 23.8 |
| 17 (C) | 38.9 |
| 18 (CH) | 55.1 |
| 19 (CH) | 40.2 |
| 20 (CH) | 40.4 |
| 21 (CH2) | 28.5 |
| 22 (CH2) | 36.3 |
| 23 (CH3) | 26.8 |
| 24 (CH3) | 17.3 |
| 25 (CH3) | 17.2 |
| 26 (CH3) | 16.1 |
| 27 (CH3) | 21.7 |
| 28 (CH2) | 69.6 |
| 29 (CH3) | 17.3 |
| 30 (CH3) | 19 |
| 1' (C) | 127.7 |
| 2' (CH) | 115.2 |
| 3' (C) | 146.3 |
| 4' (C) | 148.7 |
| 5' (CH) | 116.4 |
| 6' (CH) | 122.4 |
| 7' (CH) | 145.3 |
| 8' (CH) | 116.2 |
| 9' (C) | 167.2 |
