Spektraris NMR
4'-O-Demethylknipholone-4'-O-β-D-glucoside
Common Name: 4'-O-Demethylknipholone-4'-O-β-D-glucoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H26O13/c1-9-6-13(33)21-22(23(35)11-4-3-5-12(32)19(11)26(21)38)17(9)20-14(34)7-15(18(10(2)31)25(20)37)41-29-28(40)27(39)24(36)16(8-30)42-29/h3-7,16,24,27-30,32-34,36-37,39-40H,8H2,1-2H3/t16-,24-,27+,28-,29-/m1/s1
InChIKey: InChIKey=AOJYFODHRHWWEN-GQUXZSRASA-N
Formula: C29H26O13
Molecular Weight: 582.510065
Exact Mass: 582.137341
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Abegaz, B.M., Bezabih, M., Msuta, T., Brun, R., Menche, D., Muhlbacher, J., Bringmann, G. J Nat Prod (2002) 65, 1117-21
Species:
Notes: Family : Aromatics, Type : Anthraquinones, Group : Anthraquinones; 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 (C) | 163.7 |
| 2 (CH) | 125.7 |
| 3 (C) | 153.1 |
| 4 (C) | 129.6 |
| 4a (C) | 133.2 |
| 5 (CH) | 120.3 |
| 6 (CH) | 138.1 |
| 7 (CH) | 124.4 |
| 8 (C) | 163 |
| 8a (C) | 116.9 |
| 9 (C) | 194.4 |
| 9a (C) | 116.1 |
| 10 (C) | 183.9 |
| 10a (C) | 136.1 |
| 1' (C) | 110.4 |
| 2' (C) | 164 |
| 3' (C) | 106.9 |
| 4' (C) | 162.7 |
| 5' (CH) | 95.4 |
| 6' (C) | 161.9 |
| 1'' (CH) | 102.3 |
| 2'' (CH) | 74.8 |
| 3'' (CH) | 78.7 |
| 4'' (CH) | 78.5 |
| 5'' (CH) | 71.2 |
| 6'' (CH2) | 62.6 |
| 3a (CH3) | 21 |
| 3'a (C) | 205 |
| 3'b (CH3) | 33.6 |
