Spektraris NMR
(9a)-9-Methoxysesamin-2,2’-diol
Common Name: (9a)-9-Methoxysesamin-2,2’-diol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H20O9/c1-24-21-14-11(17(30-21)9-2-4-12-19(15(9)22)28-7-26-12)6-25-18(14)10-3-5-13-20(16(10)23)29-8-27-13/h2-5,11,14,17-18,21-23H,6-8H2,1H3/t11-,14-,17+,18+,21+/m0/s1
InChIKey: InChIKey=IWGPJLVPCLTIJF-GCDDROFPSA-N
Formula: C21H20O9
Molecular Weight: 416.378913
Exact Mass: 416.110732
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Shao, Y., Hu, L.H., Sim, K.Y., Goh, S.H. Helv Chim Acta (2006) 89, 64-72
Species:
Notes: Family : Lignans, Type : Lignans, Group : Bisepoxylignans; 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) | 129.29 |
| 2 (C) | 141.59 |
| 3 (C) | 137.45 |
| 4 (C) | 149.8 |
| 5 (CH) | 102.97 |
| 6 (CH) | 119.1 |
| 7 (CH) | 80.51 |
| 8 (CH) | 63.06 |
| 9 (CH) | 103.12 |
| 1' (C) | 124.64 |
| 2' (C) | 140.03 |
| 3' (C) | 136.24 |
| 4' (C) | 149.56 |
| 5' (CH) | 100.64 |
| 6' (CH) | 122.42 |
| 7' (CH) | 87.16 |
| 8' (CH) | 51.94 |
| 9' (CH2) | 72.56 |
| 3a (CH2) | 102.05 |
| 9a (CH3) | 59.84 |
| 3'a (CH2) | 102.05 |
