Spektraris NMR
Monocillin III
Common Name: Monocillin III
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C18H20O6/c1-10-6-16-15(24-16)5-3-2-4-12(19)7-11-8-13(20)9-14(21)17(11)18(22)23-10/h2,4,8-10,15-16,20-21H,3,5-7H2,1H3/b4-2+/t10-,15+,16-/m0/s1
InChIKey: InChIKey=XFALPAMSDFFXGY-YMBFDKKQSA-N
Formula: C18H20O6
Molecular Weight: 332.348491
Exact Mass: 332.125988
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Hellwig V., Mayer-Bartschmid A., Muller H., Greif G., Kleymann G., Zitzmann W., Tichy H.V., Stadler M. J Nat Prod (2003) 66, 829-37
Species:
Notes: Family : Aromatics, Type : Benzenes; 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 (CH3) | 18.14 |
| 2 (CH) | 71.17 |
| 3 (CH2) | 36.27 |
| 4 (CH) | 54.75 |
| 5 (CH) | 55.98 |
| 6 (CH2) | 30.43 |
| 7 (CH2) | 28.47 |
| 8 (CH) | 149.63 |
| 9 (CH) | 131 |
| 10 (C) | 197.45 |
| 11 (CH2) | 46.2 |
| 12 (C) | 139.49 |
| 13 (CH) | 112.38 |
| 14 (C) | 162.34 |
| 15 (CH) | 101.83 |
| 16 (C) | 163.94 |
| 17 (C) | 107.09 |
| 18 (C) | 170.55 |
