Spektraris NMR
Boehmenan
Common Name: Boehmenan
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H42O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29-30,33,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,30?,33?,39+/m1/s1
InChIKey: InChIKey=JIEXKJLXABCCSE-YQEWVZIGSA-N
Formula: C40H42O12
Molecular Weight: 714.755807
Exact Mass: 714.267627
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) | 88.9 |
| 3 (CH) | 50.7 |
| 4 (CH) | 116.1 |
| 5 (C) | 134.9 |
| 6 (CH) | 112.4 |
| 7 (C) | 144.1 |
| 8 (C) | 146.2 |
| 9 (C) | 127.4 |
| α (CH) | 114.7 |
| β (CH) | 145.5 |
| 1' (C) | 132.5 |
| 2' (CH) | 108.8 |
| 3' (C) | 146.6 |
| 4' (C) | 145.7 |
| 5' (CH) | 114.2 |
| 6' (CH) | 119.7 |
| α' (CH) | 115.4 |
| β' (CH) | 144.9 |
| 1'' (CH2) | 65.4 |
| 1''' (CH2) | 32.1 |
| 2''' (CH2) | 30.7 |
| 3''' (CH2) | 63.7 |
| 1'''' (C) | 126.9 |
| 2'''' (CH) | 109.4 |
| 3'''' (CH) | 146.7 |
| 4'''' (CH) | 148.1 |
| 5'''' (CH) | 114.7 |
| 6'''' (CH) | 123.1 |
| 1''''' (C) | 126.7 |
| 2''''' (CH) | 109.3 |
| 3''''' (C) | 146.7 |
| 4''''' (C) | 147.9 |
| 5''''' (CH) | 114.7 |
| 6''''' (CH) | 123 |
| 7''''' (CH3) | 56 |
| 7a (CH3) | 55.9 |
| 3'a (CH3) | 55.9 |
| 1''a (C) | 167 |
| 3'''a (C) | 167.3 |
| 3''''a (CH3) | 56 |
