Spektraris NMR
Methyl 5-O-caffeoyl-3-O-sinapoylquinate
Common Name: Methyl 5-O-caffeoyl-3-O-sinapoylquinate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H30O13/c1-37-19-11-16(12-20(38-2)25(19)33)6-9-24(32)41-22-14-28(36,27(35)39-3)13-21(26(22)34)40-23(31)8-5-15-4-7-17(29)18(30)10-15/h4-12,21-22,26,29-30,33-34,36H,13-14H2,1-3H3/b8-5+,9-6+/t21-,22-,26+,28-/m0/s1
InChIKey: InChIKey=QXOKQINPRTYYQK-MORGYPQKSA-N
Formula: C28H30O13
Molecular Weight: 574.531092
Exact Mass: 574.168641
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 : Phenylpropanoids; 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) | 123.1 |
| 2 (CH) | 116.5 |
| 3 (C) | 149.8 |
| 4 (C) | 146.9 |
| 5 (CH) | 115.1 |
| 6 (CH) | 127.6 |
| 7 (CH) | 147.4 |
| 8 (CH) | 114.8 |
| 9 (C) | 168 |
| 1' (CH) | 72.2 |
| 2' (CH2) | 36.8 |
| 3' (C) | 74.7 |
| 4' (CH2) | 35.7 |
| 5' (CH) | 72.1 |
| 6' (CH) | 69.8 |
| 1'' (C) | 168.6 |
| 2'' (CH) | 116.3 |
| 3'' (CH) | 147.2 |
| 4'' (C) | 126.8 |
| 5'' (CH) | 106.9 |
| 6'' (C) | 149.5 |
| 7'' (C) | 139.5 |
| 8'' (C) | 149.5 |
| 9'' (CH) | 106.9 |
| 3'a (C) | 175.6 |
| 3'b (CH3) | 53 |
| 6''a (CH3) | 56.8 |
| 8''a (CH3) | 56.8 |
