Spektraris NMR
Dimethyl weddellianone B
Common Name: Dimethyl weddellianone B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H54O4/c1-26(2)18-21-32(29(7)8)24-40(25-33(30(9)10)22-19-27(3)4)38(42)34(23-20-28(5)6)37(43-11)35(39(40)44-12)36(41)31-16-14-13-15-17-31/h13-20,32-33H,7,9,21-25H2,1-6,8,10-12H3
InChIKey: InChIKey=ZUCNDVHTSGBZSI-UHFFFAOYSA-N
Formula: C40H54O4
Molecular Weight: 598.855856
Exact Mass: 598.40221
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Porto, A.L., Machado, S.M., de Oliveira, C.M., Bittrich, V., Amaral, M.C., Marsaioli, A.J. Phytochemistry (2000) 55, 755-68
Species:
Notes: Family : Aromatics, Type : Benzophenones; 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 (C) | 111.8 |
| 2 (C) | 166.2 |
| 3 (C) | 57.2 |
| 4 (C) | 201 |
| 5 (C) | 119.2 |
| 6 (C) | 201 |
| 1' (C) | 139 |
| 2' (CH) | 129.2 |
| 3' (CH) | 128.7 |
| 4' (CH) | 133.4 |
| 5' (CH) | 128.7 |
| 6' (CH) | 129.2 |
| 7' (C) | 195.1 |
| 1'' (CH2) | 46.9 |
| 2'' (CH) | 44.3 |
| 3'' (CH2) | 32.7 |
| 4'' (CH) | 122.7 |
| 5'' (C) | 132 |
| 6'' (CH3) | 25.8 |
| 7'' (CH3) | 18.6 |
| 8'' (C) | 147.9 |
| 9'' (CH2) | 111.1 |
| 10'' (CH3) | 18.1 |
| 1''' (CH2) | 46.9 |
| 2''' (CH) | 44.3 |
| 3''' (CH2) | 32.7 |
| 4''' (CH) | 122.7 |
| 5''' (C) | 132 |
| 6''' (CH3) | 25.8 |
| 7''' (CH3) | 18.6 |
| 8''' (C) | 147.9 |
| 9''' (CH2) | 111.1 |
| 8'''a (CH3) | 18.1 |
| 1'''' (CH2) | 22.6 |
| 2'''' (CH) | 122.7 |
| 3'''' (C) | 131.9 |
| 4'''' (CH3) | 25.6 |
| 5'''' (CH3) | 17.9 |
| 2a (CH3) | 59.2 |
| 6a (CH3) | 61.4 |
