Spektraris NMR
(8R,8'R,8''R,8'''R,9R,9''S)-bicubebin A
Common Name: (8R,8'R,8''R,8'''R,9R,9''S)-bicubebin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H38O11/c1-5-31-35(47-19-43-31)13-23(1)9-27-17-41-39(29(27)11-25-3-7-33-37(15-25)49-21-45-33)51-40-30(12-26-4-8-34-38(16-26)50-22-46-34)28(18-42-40)10-24-2-6-32-36(14-24)48-20-44-32/h1-8,13-16,27-30,39-40H,9-12,17-22H2/t27-,28-,29+,30+,39-,40-/m0/s1
InChIKey: InChIKey=FENKEQKONOZPAX-WDOADADOSA-N
Formula: C40H38O11
Molecular Weight: 694.724639
Exact Mass: 694.241412
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - de Pascoli, I.C., Nascimento, I.R., Lopes, L.M. Phytochemistry (2006) 67, 735-42
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) | 134.6 |
| 2 (CH) | 109 |
| 3 (C) | 147.6 |
| 4 (C) | 146 |
| 5 (CH) | 108.2 |
| 6 (CH) | 121.4 |
| 7 (CH2) | 39.4 |
| 8 (CH) | 45.4 |
| 9 (CH2) | 72.4 |
| 1' (C) | 133.4 |
| 2' (CH) | 109 |
| 3' (C) | 147.7 |
| 4' (C) | 145.8 |
| 5' (CH) | 108.1 |
| 6' (CH) | 121.7 |
| 7' (CH2) | 38.5 |
| 8' (CH) | 52.7 |
| 9' (CH) | 108.6 |
| 1'' (C) | 134.1 |
| 2'' (CH) | 109.1 |
| 3'' (C) | 147.7 |
| 4'' (C) | 145.7 |
| 5'' (CH) | 108.1 |
| 6'' (CH) | 121.3 |
| 7'' (CH2) | 33.9 |
| 8'' (CH) | 51.7 |
| 9'' (CH) | 104.2 |
| 1''' (C) | 134.2 |
| 2''' (CH) | 109 |
| 3''' (C) | 147.6 |
| 4''' (C) | 145.8 |
| 5''' (CH) | 108.2 |
| 6''' (CH) | 121.5 |
| 7''' (CH2) | 39.4 |
| 8''' (CH) | 43.6 |
| 9''' (CH2) | 72.4 |
| 3a (CH2) | 100.8 |
| 3'a (CH2) | 100.8 |
| 3''a (CH2) | 100.8 |
| 3'''a (CH2) | 100.8 |
