Spektraris NMR
Threo-carolignan K
Common Name: Threo-carolignan K
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H38O12/c1-46-33-21-27(8-15-30(33)41)11-19-38(44)50-24-36(39(45)28-12-16-31(42)34(23-28)47-2)51-32-17-9-26(22-35(32)48-3)5-4-20-49-37(43)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,36,39-42,45H,20,24H2,1-3H3/b5-4+,18-10+,19-11+/t36-,39+/m0/s1
InChIKey: InChIKey=IWBDRHYLRFFEFZ-VGVMNMKXSA-N
Formula: C39H38O12
Molecular Weight: 698.713308
Exact Mass: 698.236327
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 : Lignans, Type : Neolignans, Group : Benzofurans; 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) | 74.3 |
| 2 (CH) | 85.8 |
| 3 (CH2) | 63.1 |
| α (CH) | 114.4 |
| β (CH) | 145.7 |
| 1' (C) | 130.9 |
| 2' (CH) | 109.3 |
| 3' (C) | 146.8 |
| 4' (C) | 145.7 |
| 5' (CH) | 114.5 |
| 6' (CH) | 120.3 |
| α' (CH) | 114.9 |
| β' (CH) | 145 |
| 1'' (C) | 147.8 |
| 2'' (C) | 150.8 |
| 3'' (CH) | 109.8 |
| 4'' (C) | 132.3 |
| 5'' (CH) | 120.1 |
| 6'' (CH) | 120 |
| 1''' (CH) | 133.5 |
| 2''' (CH) | 122.8 |
| 3''' (CH2) | 65 |
| 1'''' (C) | 126.6 |
| 2'''' (CH) | 109.2 |
| 3'''' (C) | 146.7 |
| 4'''' (C) | 148.2 |
| 5'''' (CH) | 114.8 |
| 6'''' (CH) | 123.3 |
| 1''''' (C) | 126.8 |
| 2''''' (CH) | 130 |
| 3''''' (CH) | 115.9 |
| 4''''' (C) | 158.2 |
| 5''''' (CH) | 115.9 |
| 6''''' (CH) | 130 |
| 3a (C) | 166.9 |
| 3'a (CH3) | 55.8 |
| 2''a (CH3) | 55.9 |
| 3'''a (C) | 167.3 |
| 3''''a (CH3) | 55.9 |
