Spektraris NMR
Methyl 5-O-caffeoyl-4-O-sinapoylquinate
Common Name: Methyl 5-O-caffeoyl-4-O-sinapoylquinate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H30O13/c1-37-20-11-16(12-21(38-2)25(20)34)6-9-24(33)41-26-19(31)13-28(36,27(35)39-3)14-22(26)40-23(32)8-5-15-4-7-17(29)18(30)10-15/h4-12,19,22,26,29-31,34,36H,13-14H2,1-3H3/b8-5+,9-6+/t19-,22-,26-,28+/m0/s1
InChIKey: InChIKey=HNVWFUAOTFONLC-OZJCCXEMSA-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) | 123.5 |
| 2 (CH) | 116.9 |
| 3 (C) | 150.2 |
| 4 (C) | 147.2 |
| 5 (CH) | 115.6 |
| 6 (CH) | 127.9 |
| 7 (CH) | 148.1 |
| 8 (CH) | 114.9 |
| 9 (C) | 168.3 |
| 1' (CH) | 69.5 |
| 2' (CH2) | 39 |
| 3' (C) | 76.2 |
| 4' (CH2) | 38.8 |
| 5' (CH) | 69.1 |
| 6' (CH) | 75.4 |
| 1'' (C) | 168.8 |
| 2'' (CH) | 116 |
| 3'' (CH) | 148.2 |
| 4'' (C) | 127 |
| 5'' (CH) | 107.3 |
| 6'' (C) | 149.8 |
| 7'' (C) | 140 |
| 8'' (C) | 149.8 |
| 9'' (CH) | 107.3 |
| 3'a (C) | 175.6 |
| 3'b (CH3) | 53.5 |
| 6''a (CH3) | 57.2 |
| 8''a (CH3) | 57.2 |
