Spektraris NMR
CHEMBL313476
Common Name: CHEMBL313476
Synonyms: CHEMBL313476
CAS Registry Number:
InChI: InChI=1S/C24H25NO8/c1-27-19-8-14(9-20(28-2)23(19)29-3)21-16-10-18-17(32-12-33-18)7-13(16)6-15(11-25-31-5)22(21)24(26)30-4/h6-11,21-22H,12H2,1-5H3/b25-11+/t21-,22-/m1/s1
InChIKey: InChIKey=JEEGPKMLRDXBSX-ISGJEAITSA-N
Formula: C24H25N1O8
Molecular Weight: 455.458163
Exact Mass: 455.158017
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) | 127.1 |
| 3 (CH) | 109.7 |
| 4 (C) | 148.2 |
| 5 (C) | 147.1 |
| 6 (CH) | 107.8 |
| 7 (CH) | 132.6 |
| 8 (C) | 126.6 |
| 9 (CH) | 149.6 |
| 1' (C) | 138.2 |
| 2' (CH) | 105.3 |
| 3' (C) | 153.2 |
| 4' (C) | 137.5 |
| 5' (C) | 153.2 |
| 6' (CH) | 105.3 |
| 7' (CH) | 46.7 |
| 8' (CH) | 46.3 |
| 9' (C) | 172.5 |
| 4a (CH2) | 101.3 |
| 9a (CH3) | 61.9 |
| 3'a (CH3) | 56.2 |
| 4'a (CH3) | 60.7 |
| 5'a (CH3) | 56.2 |
| 9'a (CH3) | 52.2 |
