Spektraris NMR
SCHEMBL17371423
Common Name: SCHEMBL17371423
Synonyms: SCHEMBL17371423
CAS Registry Number:
InChI: InChI=1S/C27H34O7/c1-17(2)11-26(28)33-16-21-20(12-18-7-9-22(29-3)24(13-18)31-5)15-34-27(21)19-8-10-23(30-4)25(14-19)32-6/h7-11,13-14,20-21,27H,12,15-16H2,1-6H3/t20-,21-,27+/m0/s1
InChIKey: InChIKey=FEQGWYQECSYERU-NOMHHCBYSA-N
Formula: C27H34O7
Molecular Weight: 470.555689
Exact Mass: 470.230453
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Dobner, M.J., Ellmerer, E.P., Schwaiger, S., Batsugkh, O., Narantuya, S., Stutz, M., Stuppner, H. Helv Chim Acta (2003) 86, 733-8
Species:
Notes: Family : Lignans, Type : Lignans; 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) | 132.8 |
| 2 (CH) | 112.1 |
| 3 (C) | 148.7 |
| 4 (C) | 147.7 |
| 5 (CH) | 111.3 |
| 6 (CH) | 120.6 |
| 7 (CH2) | 33.3 |
| 8 (CH) | 42.8 |
| 9 (CH2) | 72.8 |
| 1' (C) | 135.2 |
| 2' (CH) | 109.1 |
| 3' (C) | 149.3 |
| 4' (C) | 149.2 |
| 5' (CH) | 111.6 |
| 6' (CH) | 118.2 |
| 7' (CH) | 83 |
| 8' (CH) | 49.3 |
| 9' (CH2) | 62.3 |
| 3a (CH3) | 56.2 |
| 4a (CH3) | 56.1 |
| 3'a (CH3) | 56 |
| 4'a (CH3) | 56 |
| 9'a (C) | 167.8 |
| 9'b (CH) | 127.6 |
| 9'c (C) | 138.9 |
| 9'd (CH3) | 20.7 |
| 9'e (CH3) | 15.9 |
