Spektraris NMR
Aescuflavoside A
Common Name: Aescuflavoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H40O21/c1-47-14-3-2-10(4-15(14)50-32-27(46)24(43)21(40)17(7-34)51-32)28-29(23(42)19-12(37)5-11(36)6-16(19)49-28)53-33-30(25(44)22(41)18(8-35)52-33)54-31-26(45)20(39)13(38)9-48-31/h2-6,13,17-18,20-22,24-27,30-41,43-46H,7-9H2,1H3/t13-,17-,18-,20+,21-,22-,24+,25+,26-,27-,30-,31+,32-,33+/m1/s1
InChIKey: InChIKey=LXYLKQLCIVSEGM-JJYGYPTRSA-N
Formula: C33H40O21
Molecular Weight: 772.659418
Exact Mass: 772.206208
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Wei, F., Ma, S.C., Ma, L.Y., But, P.P., Lin, R.C., Khan, I.A. J Nat Prod (2004) 67, 650-3
Species:
Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavonols; 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 |
|---|---|
| 2 (C) | 154.7 |
| 3 (C) | 132.7 |
| 4 (C) | 177.1 |
| 5 (C) | 161 |
| 6 (CH) | 97.8 |
| 7 (C) | 165.1 |
| 8 (CH) | 93.9 |
| 9 (C) | 156.1 |
| 10 (C) | 103.3 |
| 1' (C) | 122.9 |
| 2' (CH) | 116.3 |
| 3' (C) | 145.2 |
| 4' (C) | 147.3 |
| 5' (CH) | 115 |
| 6' (CH) | 125.8 |
| 1'' (CH) | 98.3 |
| 2'' (CH) | 81.5 |
| 3'' (CH) | 77.1 |
| 4'' (CH) | 69.4 |
| 5'' (CH) | 75.8 |
| 6'' (CH2) | 60.6 |
| 1''' (CH) | 104.4 |
| 2''' (CH) | 73.3 |
| 3''' (CH) | 74.5 |
| 4''' (CH) | 69.9 |
| 5''' (CH2) | 65.7 |
| 1''''' (CH) | 102.3 |
| 2''''' (CH) | 73.8 |
| 3''''' (CH) | 76.1 |
| 4''''' (CH) | 73.3 |
| 5''''' (CH) | 69.5 |
| 6''''' (CH2) | 76.5 |
| 4'a (CH3) | 63.4 |
