Spektraris NMR
Shikonin isobutyrate
Common Name: Shikonin isobutyrate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1
InChIKey: InChIKey=BVRYLTBIGIAADD-MRXNPFEDSA-N
Formula: C20H22O6
Molecular Weight: 358.385844
Exact Mass: 358.141638
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Cho, M.H., Paik, Y.S., Hahn, T.R. J Agric Food Chem (1999) 47, 4117-20
Species:
Notes: Family : Aromatics, Type : Naphthalenes, Group : Naphthazarins; 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) | 176.8 |
| 2 (C) | 148.5 |
| 3 (CH) | 131.3 |
| 4 (C) | 178.3 |
| 5 (C) | 166.7 |
| 6 (CH) | 132.7 |
| 7 (CH) | 132.5 |
| 8 (C) | 167.2 |
| 9 (C) | 111.8 |
| 10 (C) | 111.5 |
| 1' (CH) | 69 |
| 2' (CH2) | 32.9 |
| 3' (CH) | 117.8 |
| 4' (C) | 135.9 |
| 5' (CH3) | 25.7 |
| 6' (CH3) | 17.9 |
| 1'' (C) | 175.7 |
| 2'' (CH) | 34 |
| 3'' (CH3) | 18.8 |
| 4'' (CH3) | 18.9 |
