Spektraris NMR
Apetalic Acid 5-O-Acetate
Common Name: Apetalic Acid 5-O-Acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C24H30O7/c1-7-8-15(11-17(26)27)18-22-16(9-10-24(5,6)31-22)21(30-14(4)25)19-20(28)12(2)13(3)29-23(18)19/h9-10,12-13,15H,7-8,11H2,1-6H3,(H,26,27)/t12-,13+,15?/m0/s1
InChIKey: InChIKey=ZFZNPTWZVSMXSK-IKCIUXDWSA-N
Formula: C24H30O7
Molecular Weight: 430.491719
Exact Mass: 430.199153
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shen, Y.C., Wang, L.T., Khalil, A.T., Kuo, Y.H. Chem Pharm Bull (2004) 52, 402-5
Species:
Notes: Family : Chromans, Type : Chromanones; 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 (CH) | 76.2 |
| 3 (CH) | 45.4 |
| 4 (C) | 194.1 |
| 5 (C) | 144.7 |
| 6 (C) | 109 |
| 7 (C) | 160 |
| 8 (C) | 116 |
| 9 (C) | 158 |
| 10 (C) | 106.1 |
| 2' (C) | 77.9 |
| 3' (CH) | 129.2 |
| 4' (CH) | 115.5 |
| 5' (CH3) | 28.3 |
| 6' (CH3) | 28.3 |
| 2a (CH3) | 15.9 |
| 3a (CH3) | 9 |
| 5a (C) | 169.2 |
| 5b (CH3) | 21 |
| 8a (CH) | 30.9 |
| 8b (CH2) | 38.3 |
| 8c (C) | 175.6 |
| 8aa (CH2) | 35.2 |
| 8ab (CH2) | 20.8 |
| 8ac (CH3) | 14.1 |
