Spektraris NMR
ZINC17316810
Common Name: ZINC17316810
Synonyms: ZINC17316810
CAS Registry Number:
InChI: InChI=1S/C28H26N2O7/c1-33-22-9-15(10-23(34-2)27(22)35-3)24-17-11-20-21(37-14-36-20)12-18(17)26-19(25(24)28(31)32)13-30(29-26)16-7-5-4-6-8-16/h4-12,19,24-25H,13-14H2,1-3H3,(H,31,32)/t19-,24+,25+/m0/s1
InChIKey: InChIKey=QCYIDHCGZBASQZ-QTLGCAHFSA-N
Formula: C28H26N2O7
Molecular Weight: 502.516385
Exact Mass: 502.174001
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) | 122.4 |
| 2 (C) | 133.3 |
| 3 (CH) | 109.2 |
| 4 (C) | 149 |
| 5 (C) | 147.7 |
| 6 (CH) | 103.2 |
| 7 (C) | 149.3 |
| 8 (CH) | 40.5 |
| 9 (CH2) | 55.1 |
| 1' (C) | 135.5 |
| 2' (CH) | 107.2 |
| 3' (C) | 153.1 |
| 4' (C) | 137.7 |
| 5' (C) | 153.1 |
| 6' (CH) | 107.2 |
| 7' (CH) | 47.8 |
| 8' (CH) | 50 |
| 9' (C) | 178.8 |
| 4a (CH2) | 101.5 |
| 9a (C) | 146.5 |
| 9b (CH) | 113.5 |
| 9c (CH) | 129.1 |
| 9d (CH) | 119.7 |
| 9e (CH) | 129.1 |
| 9f (CH) | 113.5 |
| 3'a (CH3) | 56.3 |
| 4'a (CH3) | 60.7 |
| 5'a (CH3) | 56.3 |
