Spektraris NMR
Rocaglaol
Common Name: Rocaglaol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1
InChIKey: InChIKey=RRVZOJQBRVGMMK-HCBGRYSISA-N
Formula: C26H26O6
Molecular Weight: 434.482022
Exact Mass: 434.172939
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Su, B.N., Chai, H., Mi, Q., Riswan, S., Kardono, L.B.S., Afriastini, J.J., Santarsiero, B.D., Mesecar, A.D., Farnsworth, N.R., Cordell, G.A., Swanson, S.M., Kinghorn, A.D. Bioorg Med Chem (2006) 14, 960-72
Species:
Notes: Family : Flavonoids, Type : Flavaglines; 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 (CH) | 79.1 |
| 2 (CH2) | 36.4 |
| 3 (CH) | 53.2 |
| 3a (C) | 103.5 |
| 4a (C) | 161 |
| 5 (CH) | 89.4 |
| 6 (C) | 163.9 |
| 7 (CH) | 92.5 |
| 8 (C) | 157 |
| 8a (C) | 107.8 |
| 8b (C) | 94.8 |
| 1' (C) | 138.7 |
| 2' (CH) | 127.7 |
| 3' (CH) | 128.9 |
| 4' (CH) | 126.3 |
| 5' (CH) | 128.9 |
| 6' (CH) | 127.7 |
| 1'' (C) | 126.8 |
| 2'' (CH) | 128.1 |
| 3'' (CH) | 112.7 |
| 4'' (C) | 158.6 |
| 5'' (CH) | 112.7 |
| 6'' (CH) | 128.1 |
| 6a (CH3) | 55.7 |
| 8c (CH3) | 55.8 |
| 4''a (CH3) | 55.1 |
