Spectrum PM019003 for 3-Hydroxytanshinone IIB

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
326.12
InChI=1S/C19H18O5/c1-9-7-24-18-11-3-5-12-10(4-6-13(21)19(12,2)8-20)15(11)17(23)16(22)14(9)18/h3,5,7,13,20-21H,4,6,8H2,1-2H3/t13?,19-/m1/s1
PTDFDQOICMYXKP-GAGCMDECSA-N
C19H18O5
326.115423676
O=C1C(=O)C2=C(C=CC3=C2CCC(O)C3(C)CO)C=4OC=C(C14)C

Mass Spectral Metadata

NameValue
PM019003
F. Matsuda and M. Suzuki.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/HCOOH
QIT
LCQ Deca XPplus
40%
ESI
positive
Salvia miltiorrhiza
[M+H]+
MS2
0.0
NaN
327
[M+H]+
377.3506911314308 ppm
-0.12339367599997786 Da