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7-{2-[(b-3,4-trihydroxyphenethyl)amino]ethyl}theophylline, monohydrochloride

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7-{2-[(b-3,4-trihydroxyphenethyl)amino]ethyl}theophylline, monohydrochloride
SpectraBase Compound ID Eori7JbUzSH
InChI InChI=1S/C17H21N5O5.ClH/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10;/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3;1H
InChIKey CSKCJAUXLOQTMM-UHFFFAOYSA-N
Mol Weight 411.85 g/mol
Molecular Formula C17H22ClN5O5
Exact Mass 411.130947 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 8lJT1UT5PDZ
Name 7-{2-[(beta,3,4-TRIHYDROXYPHENETHYL)AMINO]ETHYL}THEOPHYLLINE, MONOHYDROCHLORIDE
Source of Sample J. Engel, Chemiewerk Homburg, Frankfurt/Main, Germany
Comments Tentative assignment
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H21N5O5 HCl
InChI InChI=1S/C17H21N5O5.ClH/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10;/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3;1H
InChIKey CSKCJAUXLOQTMM-UHFFFAOYSA-N
Melting Point 186-188C (dec.)
Molecular Weight 411.85
Solvent Polysol; Reference=TMS Spectrometer= Varian CFT-20
Synonyms THEOPHYLLINE, 7-/2-//B,3,4-TRIHYDROXYPHENETHYL/AMINO/ETHYL/-, MONOHYDROCHLORIDE