Spektraris NMR
Sesquilignans
Common Name: Sesquilignans
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29?/m0/s1
InChIKey: InChIKey=KNSPNZVXPUCWMJ-PMVANSGJSA-N
Formula: C31H34O9
Molecular Weight: 550.597443
Exact Mass: 550.220283
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Umehara, K., Sugawa, A., Kuroyanagi, M., Ueno, A., Taki, T. Chem Pharm Bull (1993) 41, 1774-9
Species:
Notes: Family : Lignans, Type : Lignans, Group : Dibenzylbutyrolactones; 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) | 130.5 |
| 2 (CH) | 111.4 |
| 3 (C) | 147.1 |
| 4 (C) | 145.6 |
| 5 (C) | 133 |
| 6 (CH) | 117.1 |
| 7 (CH2) | 34.6 |
| 8 (CH) | 46.6 |
| 9 (C) | 178.7 |
| 1' (C) | 128.2 |
| 2' (CH) | 112 |
| 3' (C) | 149 |
| 4' (C) | 147.9 |
| 5' (CH) | 113.2 |
| 6' (CH) | 120.6 |
| 7' (CH2) | 38.1 |
| 8' (CH) | 41.2 |
| 9' (CH2) | 71.2 |
| 1'' (C) | 131 |
| 2'' (CH) | 108.7 |
| 3'' (C) | 146.6 |
| 4'' (C) | 144.2 |
| 5'' (CH) | 114.3 |
| 6'' (CH) | 119.2 |
| 7'' (CH) | 87.9 |
| 8'' (CH) | 53.7 |
| 9'' (CH2) | 64 |
| 3a (CH3) | 55.9 |
| 4'a (CH3) | 55.9 |
| 5'a (CH3) | 56 |
| 3''a (CH3) | 56 |
