Spektraris NMR
Isopetalic Acid Methyl Ester
Common Name: Isopetalic Acid Methyl Ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C23H30O6/c1-7-8-14(11-16(24)27-6)17-21-15(9-10-23(4,5)29-21)20(26)18-19(25)12(2)13(3)28-22(17)18/h9-10,12-14,26H,7-8,11H2,1-6H3/t12-,13-,14?/m1/s1
InChIKey: InChIKey=JDIQSGWDOULBFU-ZFXTZCCVSA-N
Formula: C23H30O6
Molecular Weight: 402.481578
Exact Mass: 402.204239
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) | 78.9 |
| 3 (CH) | 45.8 |
| 4 (C) | 199.4 |
| 5 (C) | 157.1 |
| 6 (C) | 102.5 |
| 7 (C) | 157.1 |
| 8 (C) | 109.3 |
| 9 (C) | 157.1 |
| 10 (C) | 101.9 |
| 2' (C) | 78.1 |
| 3' (CH) | 125.6 |
| 4' (CH) | 115.8 |
| 5' (CH3) | 28.4 |
| 6' (CH3) | 28.3 |
| 2a (CH3) | 19.6 |
| 3a (CH3) | 10.5 |
| 8a (CH) | 30.7 |
| 8b (CH2) | 38.8 |
| 8c (C) | 173.7 |
| 8aa (CH2) | 35.6 |
| 8ab (CH2) | 21 |
| 8ac (CH3) | 14 |
| 8ad (CH3) | 51.3 |
