Spektraris NMR
4-(1-Methylpropyl)-5,7-dihydroxy-8-(4-hydroxy-3-methylbutyryl)-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one
Common Name: 4-(1-Methylpropyl)-5,7-dihydroxy-8-(4-hydroxy-3-methylbutyryl)-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one
Synonyms: 4-(1-Methylpropyl)-5,7-dihydroxy-8-(4-hydroxy-3-methylbutyryl)-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one
CAS Registry Number:
InChI: InChI=1S/C23H30O6/c1-6-14(5)16-10-18(26)29-23-19(16)21(27)15(8-7-12(2)3)22(28)20(23)17(25)9-13(4)11-24/h7,10,13-14,24,27-28H,6,8-9,11H2,1-5H3
InChIKey: InChIKey=ZLUSGBMZNWJLHJ-UHFFFAOYSA-N
Formula: C23H30O6
Molecular Weight: 402.481578
Exact Mass: 402.204239
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Scio, E., Ribeiro, A., Alves, T.M., Romanha, A.J., Shin, Y.G., Cordell, G.A., Zani, C.L. J Nat Prod (2003) 66, 634-7
Species:
Notes: Family : Chromans, Type : Coumarins, Group : 4-Alkylcoumarins; 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 |
|---|---|
| 2 (C) | 161.2 |
| 3 (CH) | 105 |
| 4 (C) | 168 |
| 5 (C) | 167.8 |
| 6 (C) | 112.9 |
| 7 (C) | 167.8 |
| 8 (C) | 102.7 |
| 9 (C) | 158.5 |
| 10 (C) | 104.9 |
| 1' (CH) | 37.3 |
| 2' (CH2) | 30.6 |
| 3' (CH3) | 12.3 |
| 4' (CH3) | 20.3 |
| 6a (CH2) | 22.3 |
| 6b (CH) | 124.1 |
| 6c (C) | 131.5 |
| 6d (CH3) | 18.1 |
| 6e (CH3) | 25.9 |
| 8a (C) | 204.7 |
| 8b (CH2) | 49.1 |
| 8c (CH) | 34.3 |
| 8d (CH2) | 67.9 |
| 8e (CH3) | 17.2 |
