Spektraris NMR
2-Acetoxythymoquinone
Common Name: 2-Acetoxythymoquinone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C12H14O4/c1-6(2)10-9(14)5-7(3)11(15)12(10)16-8(4)13/h5-6H,1-4H3
InChIKey: InChIKey=VGIKIXGNPGVZPT-UHFFFAOYSA-N
Formula: C12H14O4
Molecular Weight: 222.237621
Exact Mass: 222.089209
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Bohlmann, F., Wallmeyer, M., Jakupovic, J., Gerke, T., King, R.M., Robinson, H. Phytochemistry (1985) 24, 505-9
Species:
Notes: Family : Terpenoids, Type : Monoterpenoids, Group : p-Menthanes; 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) | 143.7 |
| 2 (C) | 186.7 |
| 3 (C) | 148.9 |
| 4 (C) | 140.6 |
| 5 (C) | 180.8 |
| 6 (CH) | 134.1 |
| 7 (CH3) | 15.1 |
| 8 (CH) | 25.2 |
| 9 (CH3) | 20.2 |
| 10 (CH3) | 20.2 |
| 3a (C) | 168 |
| 3b (CH3) | 20.3 |
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