Spektraris NMR
4-O-beta-D-(6'-sinapoyl)glucopyranoside
Common Name: 4-O-beta-D-(6'-sinapoyl)glucopyranoside
Synonyms: 4-O-beta-D-(6'-sinapoyl)glucopyranoside
CAS Registry Number:
InChI: InChI=1S/C25H28O13/c1-33-15-10-13(24(31)32)5-6-14(15)37-25-23(30)22(29)21(28)18(38-25)11-36-19(26)7-4-12-8-16(34-2)20(27)17(9-12)35-3/h4-10,18,21-23,25,27-30H,11H2,1-3H3,(H,31,32)/b7-4+/t18-,21-,22+,23-,25-/m1/s1
InChIKey: InChIKey=SSFMJKGLSYRLSQ-KLZOENCOSA-N
Formula: C25H28O13
Molecular Weight: 536.483003
Exact Mass: 536.152991
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kim, H.J., Kim, E.J., Seo, S.H., Shin, C.G., Jin, C., Lee, Y.S. J Nat Prod (2006) 69, 600-3
Species:
Notes: Family : Aromatics, Type : Phenyl-alkanoids, Group : Phenylmethanoids; 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) | 127.3 |
| 2 (CH) | 114.4 |
| 3 (C) | 150.3 |
| 4 (C) | 151.5 |
| 5 (CH) | 116.5 |
| 6 (CH) | 124.5 |
| 7 (C) | 170.1 |
| 1' (CH) | 102 |
| 2' (CH) | 74.8 |
| 3' (CH) | 77.8 |
| 4' (CH) | 71.7 |
| 5' (CH) | 75.7 |
| 6' (CH2) | 64.7 |
| 1'' (C) | 168.8 |
| 2'' (CH) | 115.7 |
| 3'' (CH) | 147.3 |
| 4'' (C) | 126.5 |
| 5'' (CH) | 106.9 |
| 6'' (C) | 149.5 |
| 7'' (C) | 139.6 |
| 8'' (C) | 149.5 |
| 9'' (CH) | 106.9 |
| 3a (CH3) | 56.7 |
| 6''a (CH3) | 56.9 |
| 8''a (CH3) | 56.9 |
