Spektraris NMR
Threo-carolignan E
Common Name: Threo-carolignan E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H40O13/c1-47-33-20-26(7-13-29(33)41)10-17-38(44)51-19-5-6-25-9-16-32(36(22-25)50-4)53-37(40(46)28-12-15-31(43)35(23-28)49-3)24-52-39(45)18-11-27-8-14-30(42)34(21-27)48-2/h5-18,20-23,37,40-43,46H,19,24H2,1-4H3/b6-5+,17-10+,18-11+/t37-,40+/m0/s1
InChIKey: InChIKey=XKEWNNWOGSCYCX-YGRRIJCQSA-N
Formula: C40H40O13
Molecular Weight: 728.73933
Exact Mass: 728.246891
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Seca A.M., Silva A.M., Silvestre A.J., Cavaleiro J.A., Domingues F.M., Pascoal-Neto C. Phytochemistry (2001) 56, 759-67
Species:
Notes: Family : Aromatics, Type : Phenyl-alkanoids, Group : Phenylpropanoids; 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 (CH) | 74.4 |
| 2 (CH) | 86.3 |
| 3 (CH2) | 63 |
| α (CH) | 114.7 |
| β (CH) | 145.5 |
| 1' (C) | 131.1 |
| 2' (CH) | 109.2 |
| 3' (C) | 146.7 |
| 4' (C) | 145.6 |
| 5' (CH) | 114.3 |
| 6' (CH) | 120.4 |
| α' (CH) | 115.3 |
| β' (CH) | 145 |
| 1'' (C) | 146 |
| 2'' (C) | 150.7 |
| 3'' (CH) | 112.3 |
| 4'' (C) | 137.4 |
| 5'' (CH) | 121 |
| 6'' (CH) | 120.6 |
| 1''' (CH) | 32 |
| 2''' (CH) | 30.4 |
| 3''' (CH2) | 63.6 |
| 1'''' (C) | 126.9 |
| 2'''' (CH) | 109.3 |
| 3'''' (C) | 146.8 |
| 4'''' (C) | 148 |
| 5'''' (CH) | 114.7 |
| 6'''' (CH) | 123.2 |
| 1''''' (C) | 126.7 |
| 2''''' (CH) | 109.3 |
| 3''''' (C) | 146.8 |
| 4''''' (C) | 148.1 |
| 5''''' (CH) | 114.7 |
| 6''''' (CH) | 123 |
| 7''''' (CH3) | 55.9 |
| 3a (C) | 166.8 |
| 3'a (CH3) | 55.9 |
| 2''a (CH3) | 55.8 |
| 3'''a (C) | 167.3 |
| 3''''a (CH3) | 55.9 |
