Spektraris NMR
Boehmean D
Common Name: Boehmean D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H42O13/c1-47-32-18-24(8-12-30(32)42)10-14-37(44)52-16-6-7-26-17-28-29(23-53-38(45)15-11-25-9-13-31(43)33(19-25)48-2)40(54-41(28)36(20-26)51-5)27-21-34(49-3)39(46)35(22-27)50-4/h8-15,17-22,29,40,42-43,46H,6-7,16,23H2,1-5H3/b14-10+,15-11+/t29-,40+/m1/s1
InChIKey: InChIKey=QJHLWANOBFZANN-BHVFZGEYSA-N
Formula: C41H42O13
Molecular Weight: 742.765948
Exact Mass: 742.262541
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) | 89.3 |
| 3 (CH) | 50.8 |
| 4 (CH) | 116.1 |
| 5 (C) | 135 |
| 6 (CH) | 112.5 |
| 7 (C) | 144.2 |
| 8 (C) | 146.2 |
| 9 (C) | 127.3 |
| α (CH) | 114.7 |
| β (CH) | 145.6 |
| 1' (C) | 131.7 |
| 2' (CH) | 103.2 |
| 3' (C) | 147 |
| 4' (C) | 134.7 |
| 5' (C) | 147 |
| 6' (CH) | 103.2 |
| 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'''' (C) | 146.8 |
| 4'''' (C) | 148.2 |
| 5'''' (CH) | 114.7 |
| 6'''' (CH) | 123 |
| 1''''' (C) | 126.6 |
| 2''''' (CH) | 109.3 |
| 3''''' (C) | 146.8 |
| 4''''' (C) | 148 |
| 5''''' (CH) | 114.7 |
| 6''''' (CH) | 123 |
| 7''''' (CH3) | 56 |
| 7a (CH3) | 55.9 |
| 3'a (CH3) | 56.3 |
| 5'a (CH3) | 56.3 |
| 1''a (C) | 167 |
| 3'''a (C) | 167.3 |
| 3''''a (CH3) | 56 |
