John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=KdD3Mr7BisQ SpectraBase Spectrum ID=DbqpJTQPrKf

(accessed ).
(11B-RS)-4-[(2RS)-2-BROMOOCTYLAMINO]-1,6,7,11B-TETRAHYDRO-2H-PYRIMIDO-[4,3-A]-ISOQUINOLINE-HYDROIODIDE;ISOMER-#1
SpectraBase Compound ID KdD3Mr7BisQ
InChI InChI=1S/C20H30BrN3.HI/c1-2-3-4-5-9-17(21)15-23-20-22-13-11-19-18-10-7-6-8-16(18)12-14-24(19)20;/h6-8,10,17,19H,2-5,9,11-15H2,1H3,(H,22,23);1H
InChIKey RWLCGBRQAZOKBG-UHFFFAOYSA-N
Mol Weight 520.3 g/mol
Molecular Formula C20H31BrIN3
Exact Mass 519.074611 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DbqpJTQPrKf
Name (11B-RS)-4-[(2RS)-2-BROMOOCTYLAMINO]-1,6,7,11B-TETRAHYDRO-2H-PYRIMIDO-[4,3-A]-ISOQUINOLINE-HYDROIODIDE;ISOMER-#2
Compound Number 5B
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C20H31BrIN3
InChI InChI=1S/C20H30BrN3.HI/c1-2-3-4-5-9-17(21)15-23-20-22-13-11-19-18-10-7-6-8-16(18)12-14-24(19)20;/h6-8,10,17,19H,2-5,9,11-15H2,1H3,(H,22,23);1H
InChIKey RWLCGBRQAZOKBG-UHFFFAOYSA-N
Literature Reference Author E.GOESSNITZER,A.PUNKENHOFER
Literature Reference Citation MH.CHEM.,134,1271(2003)
Literature Reference DOI 10.1007/s00706-003-0038-9
Molecular Weight 520.295 g/mol
Solvent DMSO-D6
Source File Reference UWKP5117
SpectraBase Batch ID LYal04FkcpO