Spektraris NMR
Triacetylvaritriol
Common Name: Triacetylvaritriol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H26O8/c1-12-20(28-14(3)23)21(29-15(4)24)19(27-12)10-9-16-7-6-8-18(25-5)17(16)11-26-13(2)22/h6-10,12,19-21H,11H2,1-5H3/b10-9+/t12-,19+,20-,21+/m0/s1
InChIKey: InChIKey=GCDQETDWVLVHRS-RLPMTHMVSA-N
Formula: C21H26O8
Molecular Weight: 406.427153
Exact Mass: 406.162768
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Malmstrom, J., Christophersen, C., Barrero, A.F., Oltra, J.E., Justicia, J., Rosales, A. J Nat Prod (2002) 65, 364-7
Species:
Notes: Family : Aromatics, Type : Phenyl-alkanoids, Group : Phenylmethanoids; 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) | 130.5 |
| 2 (C) | 158.9 |
| 3 (CH) | 110.4 |
| 4 (CH) | 129.9 |
| 5 (CH) | 118.9 |
| 6 (C) | 138.5 |
| 7 (CH2) | 57.7 |
| 1' (CH) | 130 |
| 2' (CH) | 130.2 |
| 3' (CH) | 81.5 |
| 4' (CH) | 74.9 |
| 5' (CH) | 75.7 |
| 6' (CH) | 77.7 |
| 7' (CH3) | 19.2 |
| 2a (CH3) | 55.9 |
| 7a (C) | 171.2 |
| 7b (CH3) | 21.1 |
| 4'a (C) | 169.9 |
| 4'b (CH3) | 20.8 |
| 5'a (C) | 169.8 |
| 5'b (CH3) | 20.7 |
