Spektraris NMR
Olean-28-al-3b-yl caffeate
Common Name: Olean-28-al-3b-yl caffeate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O5/c1-34(2)18-20-39(24-40)21-19-37(6)26(27(39)23-34)10-12-31-36(5)16-15-32(35(3,4)30(36)14-17-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-11,13,22,24,27,30-32,41-42H,12,14-21,23H2,1-7H3/b13-9+/t27-,30-,31+,32-,36-,37+,38+,39+/m0/s1
InChIKey: InChIKey=CCZVBQHPIFLVMF-IFMOQUEQSA-N
Formula: C39H54O5
Molecular Weight: 602.844525
Exact Mass: 602.397125
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Chen, B., Duan, H.Q., Takaishi, Y. Phytochemistry (1999) 51, 683-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 38.3 |
| 2 (CH2) | 23.7 |
| 3 (CH) | 80.4 |
| 4 (C) | 38.1 |
| 5 (CH) | 55.5 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 33.3 |
| 8 (C) | 39.8 |
| 9 (CH) | 47.7 |
| 10 (C) | 37.1 |
| 11 (CH2) | 24.1 |
| 12 (CH) | 123.3 |
| 13 (C) | 143.4 |
| 14 (C) | 41.9 |
| 15 (CH2) | 27 |
| 16 (CH2) | 22.3 |
| 17 (C) | 49.2 |
| 18 (CH) | 40.7 |
| 19 (CH2) | 45.7 |
| 20 (C) | 30.7 |
| 21 (CH2) | 28.1 |
| 22 (CH2) | 32.9 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 17.3 |
| 25 (CH3) | 15.4 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 25.7 |
| 28 (CH) | 207.4 |
| 29 (CH3) | 33.1 |
| 30 (CH3) | 23.5 |
| 3a (C) | 167.4 |
| 3b (CH) | 115.5 |
| 3c (CH) | 145.7 |
| 3d (C) | 126.9 |
| 3e (CH) | 115.9 |
| 3f (C) | 147.7 |
| 3g (C) | 150.5 |
| 3h (CH) | 116.8 |
| 3i (CH) | 122.1 |
