Spektraris NMR
erythrodiol-3-caffeate
Common Name: erythrodiol-3-caffeate
Synonyms: erythrodiol-3-caffeate
CAS Registry Number:
InChI: InChI=1S/C39H56O5/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/h8-11,13,22,27,30-32,40-42H,12,14-21,23-24H2,1-7H3/b13-9+/t27-,30+,31-,32+,36+,37-,38-,39-/m1/s1
InChIKey: InChIKey=NPRKWCDSDHHADP-LNLIXLHGSA-N
Formula: C39H56O5
Molecular Weight: 604.860407
Exact Mass: 604.412775
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Pan, H.F., Lundgren, L.N., Andersson, R. Phytochemistry (1994) 37, 795-9
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) | 38.6 |
| 2 (CH2) | 24.5 |
| 3 (CH) | 80.9 |
| 4 (C) | 39 |
| 5 (CH) | 56 |
| 6 (CH2) | 19 |
| 7 (CH2) | 33.3 |
| 8 (C) | 40.7 |
| 9 (CH) | 48.4 |
| 10 (C) | 37.7 |
| 11 (CH2) | 24.3 |
| 12 (CH) | 122.7 |
| 13 (C) | 145.6 |
| 14 (C) | 42.5 |
| 15 (CH2) | 26.3 |
| 16 (CH2) | 22.9 |
| 17 (C) | 37.8 |
| 18 (CH) | 43.2 |
| 19 (CH2) | 47.5 |
| 20 (C) | 31.6 |
| 21 (CH2) | 35 |
| 22 (CH2) | 32 |
| 23 (CH3) | 28.5 |
| 24 (CH3) | 17.2 |
| 25 (CH3) | 16 |
| 26 (CH3) | 17.3 |
| 27 (CH3) | 26.4 |
| 28 (CH2) | 69.1 |
| 29 (CH3) | 33.6 |
| 30 (CH3) | 24 |
| 3a (C) | 167.2 |
| 3b (CH) | 116.1 |
| 3c (CH) | 145.4 |
| 3d (C) | 127.5 |
| 3e (CH) | 115.1 |
| 3f (C) | 146.4 |
| 3g (C) | 148.9 |
| 3h (CH) | 116.3 |
| 3i (CH) | 122.4 |
