Spektraris NMR
Methyl 3,5-di-O-caffeoyl-4-O-(3-hydroxy-3-methyl)glutaroylquinate
Common Name: Methyl 3,5-di-O-caffeoyl-4-O-(3-hydroxy-3-methyl)glutaroylquinate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H34O16/c1-31(43,15-25(37)38)16-28(41)48-29-23(46-26(39)9-5-17-3-7-19(33)21(35)11-17)13-32(44,30(42)45-2)14-24(29)47-27(40)10-6-18-4-8-20(34)22(36)12-18/h3-12,23-24,29,33-36,43-44H,13-16H2,1-2H3,(H,37,38)/b9-5+,10-6+/t23-,24-,29-,31?,32+/m0/s1
InChIKey: InChIKey=DARYRELQFBVEME-AGEBAOHZSA-N
Formula: C32H34O16
Molecular Weight: 674.604013
Exact Mass: 674.184685
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) | 123.2 |
| 2 (CH) | 116.4 |
| 3 (C) | 149.9 |
| 4 (C) | 146.9 |
| 5 (CH) | 115.1 |
| 6 (CH) | 127.8 |
| 7 (CH) | 147.6 |
| 8 (CH) | 115 |
| 9 (C) | 168.3 |
| 1' (CH) | 69.3 |
| 2' (CH2) | 37.3 |
| 3' (C) | 74.4 |
| 4' (CH2) | 36.3 |
| 5' (CH) | 69.2 |
| 6' (CH) | 70.8 |
| 1'' (C) | 167.5 |
| 2'' (CH) | 114.4 |
| 3'' (CH) | 147.9 |
| 4'' (C) | 127.5 |
| 5'' (CH) | 114.9 |
| 6'' (C) | 146.8 |
| 7'' (C) | 149.7 |
| 8'' (CH) | 116.5 |
| 9'' (CH) | 123.3 |
| 1''' (C) | 171.4 |
| 2''' (CH2) | 47.2 |
| 3''' (C) | 71.1 |
| 4''' (CH2) | 47.5 |
| 5''' (C) | 179.4 |
| 3'a (C) | 175.7 |
| 3'b (CH3) | 53.1 |
| 3'''a (CH3) | 27.6 |
