Spektraris NMR
Shikonin b-hydroxyisovalerate
Common Name: Shikonin b-hydroxyisovalerate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3/t16-/m1/s1
InChIKey: InChIKey=MXANJRGHSFELEJ-MRXNPFEDSA-N
Formula: C21H24O7
Molecular Weight: 388.411866
Exact Mass: 388.152203
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) | 175.4 |
| 2 (C) | 147.5 |
| 3 (CH) | 131.3 |
| 4 (C) | 176.9 |
| 5 (C) | 168.1 |
| 6 (CH) | 133.3 |
| 7 (CH) | 133.1 |
| 8 (C) | 168.7 |
| 9 (C) | 111.8 |
| 10 (C) | 111.6 |
| 1' (CH) | 69.8 |
| 2' (CH2) | 32.9 |
| 3' (CH) | 117.6 |
| 4' (C) | 136.4 |
| 5' (CH3) | 25.7 |
| 6' (CH3) | 17.9 |
| 1'' (C) | 171.6 |
| 2'' (CH2) | 46.5 |
| 3'' (C) | 69.1 |
| 4'' (CH3) | 29.1 |
| 5'' (CH3) | 29.2 |
