Spektraris NMR
Isoapetalic Acid
Common Name: Isoapetalic Acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12-,13?/m1/s1
InChIKey: InChIKey=JZWLSXINEVHWEP-ZNRZSNADSA-N
Formula: C22H28O6
Molecular Weight: 388.45496
Exact Mass: 388.188589
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) | 79 |
| 3 (CH) | 45.8 |
| 4 (C) | 199.4 |
| 5 (C) | 157.1 |
| 6 (C) | 102.6 |
| 7 (C) | 157 |
| 8 (C) | 109 |
| 9 (C) | 160 |
| 10 (C) | 101.9 |
| 2' (C) | 78.2 |
| 3' (CH) | 125.7 |
| 4' (CH) | 115.7 |
| 5' (CH3) | 28.4 |
| 6' (CH3) | 28.2 |
| 2a (CH3) | 19.5 |
| 3a (CH3) | 10.5 |
| 8a (CH) | 30.4 |
| 8b (CH2) | 38.8 |
| 8c (C) | 179.7 |
| 8aa (CH2) | 35.6 |
| 8ab (CH2) | 20.9 |
| 8ac (CH3) | 14.1 |
