Spektraris NMR
1-methyl-2-(3,4-methylendioxy-5-methoxyphenyl)-2-hydroxyethyl 2,3-dihydroxy-2-methylbutanoate (butanoyl)
Common Name: 1-methyl-2-(3,4-methylendioxy-5-methoxyphenyl)-2-hydroxyethyl 2,3-dihydroxy-2-methylbutanoate (butanoyl)
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C25H34O10/c1-8-10-20(26)34-16(5)25(6,29)24(28)33-15(4)21(35-23(27)14(3)9-2)17-11-18(30-7)22-19(12-17)31-13-32-22/h9,11-12,15-16,21,29H,8,10,13H2,1-7H3/b14-9-/t15-,16-,21-,25+/m0/s1
InChIKey: InChIKey=ZNTRAPMOQBZBJU-ZPMOYIQCSA-N
Formula: C25H34O10
Molecular Weight: 494.532432
Exact Mass: 494.215197
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) | 130.6 |
| 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) | 73.6 |
| 9 (CH3) | 14.9 |
| 1' (C) | 172 |
| 2' (CH2) | 36 |
| 3' (CH2) | 18.3 |
| 4' (CH3) | 13.6 |
| 3a (CH3) | 56.6 |
| 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) | 75.9 |
| 8c (CH) | 73.5 |
| 8d (CH3) | 13.1 |
| 8e (CH3) | 21.5 |
