Spektraris NMR
C-3'-Hydroxy-methylrocaglate
Common Name: C-3'-Hydroxy-methylrocaglate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H28O9/c1-33-17-13-20(35-3)24-21(14-17)37-28(16-10-11-19(34-2)18(29)12-16)23(15-8-6-5-7-9-15)22(26(31)36-4)25(30)27(24,28)32/h5-14,22-23,25,29-30,32H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
InChIKey: InChIKey=MKTMWKCGQTXSNC-GWNOIRNCSA-N
Formula: C28H28O9
Molecular Weight: 508.517591
Exact Mass: 508.173332
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Nugroho, B.W., Edrada, R.A., Wray, V., Witte, L., Bringmann, G., Gehling, M., Proksch, P. Phytochemistry (1999) 51, 367-76
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) | 80.7 |
| 2 (CH) | 52.2 |
| 3 (CH) | 56.4 |
| 5 (CH) | 90 |
| 6 (C) | 165.3 |
| 7 (CH) | 93.1 |
| 8 (C) | 159.3 |
| 9 (C) | 102.8 |
| 10 (C) | 162.2 |
| 11 (C) | 109.3 |
| 12 (C) | 95.1 |
| 1' (C) | 130.1 |
| 2' (CH) | 116.7 |
| 3' (C) | 146 |
| 4' (C) | 147.8 |
| 5' (CH) | 111.2 |
| 6' (CH) | 120.7 |
| 1'' (C) | 139.2 |
| 2'' (CH) | 129.1 |
| 3'' (CH) | 128.5 |
| 4'' (CH) | 127.2 |
| 5'' (CH) | 128.5 |
| 6'' (CH) | 129.1 |
| 2a (C) | 172.6 |
| 2b (CH3) | 52.5 |
| 6a (CH3) | 56.2 |
| 8a (CH3) | 56.1 |
| 4'a (CH3) | 56 |
