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6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol, (-)-tropate (ester), hydrobromide, trihydrate

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6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol, (-)-tropate (ester), hydrobromide, trihydrate
SpectraBase Compound ID 6eCiOw0QB6x
InChI InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1
InChIKey LACQPOBCQQPVIT-SEYKEWMNSA-N
Mol Weight 438.31 g/mol
Molecular Formula C17H28BrNO7
Exact Mass 437.104915 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EAkgjUxvkxk
Name SCOPOLAMINE, HYDROBROMIDE, TRIHYDRATE
Source of Sample Tokyo Kasei Kogyo Company, Ltd., Tokyo, Japan
Comments Tentative assignment
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H21NO4 HBr 3H2O
InChI InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1
InChIKey LACQPOBCQQPVIT-SEYKEWMNSA-N
Melting Point 191-194C
Molecular Weight 438.32
Solvent Deuterium oxide; Reference=Dioxane Spectrometer= Varian CFT-20
Synonyms SCOPOLAMINE, HYDROBROMIDE, TRI- HYDRATE HYOSCINE, HYDROBROMIDE, TRIHYDRATE ATROSCINE, HYDROBROMIDE, TRIHYDRATE