Spektraris NMR
CHEMBL79846
Common Name: CHEMBL79846
Synonyms: CHEMBL79846
CAS Registry Number:
InChI: InChI=1S/C23H23NO8/c1-27-18-7-13(8-19(28-2)22(18)29-3)20-15-9-17-16(31-11-32-17)6-12(15)5-14(10-24-26)21(20)23(25)30-4/h5-10,20-21,26H,11H2,1-4H3/b24-10+/t20-,21-/m1/s1
InChIKey: InChIKey=MSSPDXUGNRGTLM-CAVQWZQESA-N
Formula: C23H23N1O8
Molecular Weight: 441.431545
Exact Mass: 441.142367
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Castro, M.A., Miguel del Corral, M., Lopez-Vazquez, L., Garcia, P.A., San Feliciano, A. Magn Reson Chem (1985) 23, 389
Species:
Notes: Family : Lignans, Type : Lignans, Group : Cyclolignans; 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) | 131.1 |
| 2 (C) | 126.8 |
| 3 (CH) | 109.6 |
| 4 (C) | 148.3 |
| 5 (C) | 147.1 |
| 6 (CH) | 107.8 |
| 7 (CH) | 133.2 |
| 8 (C) | 126.4 |
| 9 (CH) | 151.4 |
| 1' (C) | 138.2 |
| 2' (CH) | 105.3 |
| 3' (C) | 153.3 |
| 4' (C) | 137.6 |
| 5' (C) | 153.3 |
| 6' (CH) | 105.3 |
| 7' (CH) | 46.5 |
| 8' (CH) | 46.5 |
| 9' (C) | 172.5 |
| 4a (CH2) | 101.3 |
| 3'a (CH3) | 56.3 |
| 4'a (CH3) | 60.7 |
| 5'a (CH3) | 52.3 |
| 9'a (CH3) | 52.3 |
