Spektraris NMR
3-O-(E)-Coumaroyl erythrodiol
Common Name: 3-O-(E)-Coumaroyl erythrodiol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H56O4/c1-34(2)20-22-39(25-40)23-21-37(6)28(29(39)24-34)13-14-31-36(5)18-17-32(35(3,4)30(36)16-19-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-13,15,29-32,40-41H,14,16-25H2,1-7H3/b15-10+/t29-,30-,31+,32-,36-,37+,38+,39+/m0/s1
InChIKey: InChIKey=JIHRTYNJAACOFO-DMJWQGLTSA-N
Formula: C39H56O4
Molecular Weight: 588.861002
Exact Mass: 588.41786
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Takahashi, H., Iuchi, M., Fujita, Y., Minami, H., Fukuyama, Y. Phytochemistry (1999) 51, 543-50
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) | 37.7 |
| 2 (CH2) | 23.5 |
| 3 (CH) | 79.9 |
| 4 (C) | 37.5 |
| 5 (CH) | 54.9 |
| 6 (CH2) | 17.8 |
| 7 (CH2) | 32.1 |
| 8 (C) | 39.4 |
| 9 (CH) | 47.1 |
| 10 (C) | 36.4 |
| 11 (CH2) | 23.2 |
| 12 (CH) | 121.6 |
| 13 (C) | 144.5 |
| 14 (C) | 41.3 |
| 15 (CH2) | 25.4 |
| 16 (CH2) | 22.2 |
| 17 (C) | 37 |
| 18 (CH) | 42 |
| 19 (CH2) | 46.4 |
| 20 (C) | 30.6 |
| 21 (CH2) | 34 |
| 22 (CH2) | 31.2 |
| 23 (CH3) | 27.6 |
| 24 (CH3) | 16.2 |
| 25 (CH3) | 15 |
| 26 (CH3) | 16.5 |
| 27 (CH3) | 25.5 |
| 28 (CH2) | 68 |
| 29 (CH3) | 32.8 |
| 30 (CH3) | 23.2 |
| 3a (C) | 166.6 |
| 3b (CH) | 116.2 |
| 3c (CH) | 144.4 |
| 3d (C) | 125.5 |
| 3e (CH) | 130.1 |
| 3f (CH) | 115.1 |
| 3g (C) | 160.8 |
| 3h (CH) | 115.1 |
| 3i (CH) | 130.1 |
