Spektraris NMR
Methyl-O-methyl morellate
Common Name: Methyl-O-methyl morellate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H40O8/c1-18(2)10-11-21-27-22(13-14-32(4,5)41-27)28(39-8)25-26(36)23-16-20-17-24-33(6,7)43-34(30(20)37,35(23,24)42-29(21)25)15-12-19(3)31(38)40-9/h10,12-14,16,20,24H,11,15,17H2,1-9H3/b19-12-/t20-,24?,34-,35+/m0/s1
InChIKey: InChIKey=WYDBQGSWIFVZNT-AVGPYSNWSA-N
Formula: C35H40O8
Molecular Weight: 588.688626
Exact Mass: 588.272318
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rajagopal Rao, D., Gurudutt, K.N., Mamatha, S., Mohan Rao, L.J. Magn Reson Chem (2007) 45, 578-82
Species:
Notes: Family : Aromatics, Type : Xanthones; 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) | 158.3 |
| 2 (C) | 113 |
| 3 (C) | 159.5 |
| 4 (C) | 107.5 |
| 4a (C) | 155.2 |
| 5 (C) | 83.5 |
| 6 (C) | 203.8 |
| 7 (CH) | 46.7 |
| 8 (CH) | 135.8 |
| 8a (C) | 133.6 |
| 9 (C) | 174.6 |
| 9a (C) | 110.1 |
| 10a (C) | 90.8 |
| 1' (CH) | 116 |
| 2' (CH) | 127.5 |
| 3' (C) | 77.8 |
| 4' (CH3) | 28.6 |
| 5' (CH3) | 28.2 |
| 1'' (CH2) | 22.1 |
| 2'' (CH) | 121.7 |
| 3'' (C) | 131.6 |
| 4'' (CH3) | 18.1 |
| 5'' (CH3) | 28.8 |
| 1''' (CH2) | 25.6 |
| 2''' (CH) | 128.6 |
| 3''' (C) | 136.1 |
| 4''' (C) | 167.2 |
| 5''' (CH3) | 20.7 |
| 1'''' (CH2) | 25.4 |
| 2'''' (CH) | 49 |
| 3'''' (C) | 83.7 |
| 4'''' (CH3) | 29.3 |
| 5'''' (CH3) | 29.9 |
| 1a (CH3) | 62 |
| 4'''a (CH3) | 50.9 |
