Spektraris NMR
1-methyl-2-(3,4-methylendioxy-5-methoxyphenyl)-2-hydroxyethyl 2,3-dihydroxy-2-methylbutanoate (octanoyl)
Common Name: 1-methyl-2-(3,4-methylendioxy-5-methoxyphenyl)-2-hydroxyethyl 2,3-dihydroxy-2-methylbutanoate (octanoyl)
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O10/c1-8-10-11-12-13-14-24(30)38-20(5)29(6,33)28(32)37-19(4)25(39-27(31)18(3)9-2)21-15-22(34-7)26-23(16-21)35-17-36-26/h9,15-16,19-20,25,33H,8,10-14,17H2,1-7H3/b18-9-/t19-,20-,25-,29+/m0/s1
InChIKey: InChIKey=XUNRIPMOCLNINU-BOPPCVMBSA-N
Formula: C29H42O10
Molecular Weight: 550.638902
Exact Mass: 550.277798
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Liu, H., Jensen, K.G., Tran, L.M., Chen, M., Zhai, L., Olsen, C.E., Sohoel, H., Denmeade, S.R., Isaacs, J.T., Christensen, S.B. Phytochemistry (2006) 67, 2651-8
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) | 130.7 |
| 2 (CH) | 100.9 |
| 3 (C) | 143.1 |
| 4 (C) | 134.9 |
| 5 (C) | 148.7 |
| 6 (CH) | 106.8 |
| 7 (CH) | 75.2 |
| 8 (CH) | 73.5 |
| 9 (CH3) | 14.9 |
| 1' (C) | 172.1 |
| 2' (CH2) | 34.2 |
| 3' (CH2) | 24.8 |
| 4' (CH2) | 29 |
| 5' (CH2) | 28.8 |
| 6' (CH2) | 31.6 |
| 7' (CH2) | 22.5 |
| 8' (CH3) | 14 |
| 3a (CH3) | 56.5 |
| 4a (CH2) | 101.4 |
| 7a (C) | 165.9 |
| 7b (C) | 126.9 |
| 7c (CH) | 139.6 |
| 7d (CH3) | 15.9 |
| 7e (CH3) | 20.6 |
| 8a (C) | 174 |
| 8b (C) | 75.8 |
| 8c (CH) | 73.6 |
| 8d (CH3) | 13.2 |
| 8e (CH3) | 21.5 |
