Spektraris NMR
CHEMBL310068
Common Name: CHEMBL310068
Synonyms: CHEMBL310068
CAS Registry Number:
InChI: InChI=1S/C28H28N2O6/c1-32-25-11-18(12-26(33-2)28(25)34-3)27-21-13-24-23(35-16-36-24)10-17(21)9-19(22(27)15-31)14-29-30-20-7-5-4-6-8-20/h4-14,22,27,30-31H,15-16H2,1-3H3/b29-14+/t22-,27-/m1/s1
InChIKey: InChIKey=CBKXAYQSYWEWQP-BNIPZOMRSA-N
Formula: C28H28N2O6
Molecular Weight: 488.532862
Exact Mass: 488.194737
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) | 133.4 |
| 2 (C) | 130 |
| 3 (CH) | 110.5 |
| 4 (C) | 147.6 |
| 5 (C) | 146.7 |
| 6 (CH) | 107.2 |
| 7 (CH) | 139.9 |
| 8 (C) | 127.2 |
| 9 (CH) | 144.6 |
| 1' (C) | 140 |
| 2' (CH) | 105.4 |
| 3' (C) | 153.1 |
| 4' (C) | 137.1 |
| 5' (C) | 153.1 |
| 6' (CH) | 105.4 |
| 7' (CH) | 45.3 |
| 8' (CH) | 44 |
| 9' (CH2) | 64.6 |
| 4a (CH2) | 101.1 |
| 9a (C) | 140.2 |
| 9b (CH) | 112.8 |
| 9c (CH) | 129.3 |
| 9d (CH) | 120.1 |
| 9e (CH) | 129.3 |
| 9f (CH) | 112.8 |
| 3'a (CH3) | 56.3 |
| 4'a (CH3) | 60.7 |
| 5'a (CH3) | 56.3 |
