(β,β-Dimethylacry)shikonin

Catalog	BBC24502792
CAS	24502-79-2
Structure
Synonyms	3-Methyl-2-butenoic acid (R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methyl-3-pentenyl ester
IUPAC Name	[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Molecular Weight	370.4
Molecular Formula	C21H22O6
Canonical SMILES	CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
InChI	InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1
InChI Key	BATBOVZTQBLKIL-QGZVFWFLSA-N
Boiling Point	587.3±50.0 °C
Melting Point	103 °C
Purity	98%
Density	1.269 g/ml
Appearance	Powder
pKa	7.07±0.20