Spektraris NMR
Boehmenan K
Common Name: Boehmenan K
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H38O11/c1-45-33-20-25(8-14-31(33)41)10-17-37(44)49-23-30-29-19-26(5-4-18-48-36(43)16-9-24-6-12-28(40)13-7-24)21-35(47-3)39(29)50-38(30)27-11-15-32(42)34(22-27)46-2/h6-17,19-22,30,38,40-42H,4-5,18,23H2,1-3H3/b16-9+,17-10+/t30-,38+/m1/s1
InChIKey: InChIKey=UNVCPFFJUVHKSK-PSQUMQRJSA-N
Formula: C39H38O11
Molecular Weight: 682.713903
Exact Mass: 682.241412
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 |
|---|---|
| 2 (CH) | 89.1 |
| 3 (CH) | 50.4 |
| 4 (CH) | 115.3 |
| 5 (C) | 130.6 |
| 6 (CH) | 110.5 |
| 7 (C) | 144.4 |
| 8 (C) | 148.2 |
| 9 (C) | 127.7 |
| α (CH) | 114.6 |
| β (CH) | 145.7 |
| 1' (C) | 132.3 |
| 2' (CH) | 108.7 |
| 3' (C) | 146.7 |
| 4' (C) | 145.8 |
| 5' (CH) | 114.3 |
| 6' (CH) | 119.7 |
| α' (CH) | 115.3 |
| β' (CH) | 144.8 |
| 1'' (CH2) | 65.3 |
| 1''' (CH2) | 134.3 |
| 2''' (CH2) | 121.4 |
| 3''' (CH2) | 65.2 |
| 1'''' (C) | 126.7 |
| 2'''' (CH) | 109.4 |
| 3'''' (C) | 146.8 |
| 4'''' (C) | 148.2 |
| 5'''' (CH) | 114.7 |
| 6'''' (CH) | 123.2 |
| 1''''' (C) | 127.1 |
| 2''''' (CH) | 130 |
| 3''''' (CH) | 115.9 |
| 4''''' (C) | 157.8 |
| 5''''' (CH) | 115.9 |
| 6''''' (CH) | 130 |
| 7a (CH3) | 55.9 |
| 3'a (CH3) | 55.9 |
| 1''a (C) | 167.1 |
| 3'''a (C) | 167.2 |
| 3''''a (CH3) | 55.9 |
