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5,6,7,8,10,11,12,13,20,21-Decahydro-19H-dibenzo-[F,M]-[1,8,12,14,16]-trithia-diaza-cyclooctadecine-water(3:1)
SpectraBase Compound ID EoX67UMxMzq
InChI InChI=1S/C21H28N2S3/c1-3-8-20-18(6-1)16-22-10-14-24-15-11-23-17-19-7-2-4-9-21(19)26-13-5-12-25-20/h1-4,6-9,22-23H,5,10-17H2
InChIKey NMSHNJMNVDTUHW-UHFFFAOYSA-N
Mol Weight 404.65 g/mol
Molecular Formula C21H28N2S3
Exact Mass 404.141462 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1HiivsNndlR
Name 5,6,7,8,10,11,12,13,20,21-Decahydro-19H-dibenzo-[F,M]-[1,8,12,14,16]-trithia-diaza-cyclooctadecine-water(3:1)
CAS Registry Number 115261-60-4
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C21H28N2S3
InChI InChI=1S/C21H28N2S3/c1-3-8-20-18(6-1)16-22-10-14-24-15-11-23-17-19-7-2-4-9-21(19)26-13-5-12-25-20/h1-4,6-9,22-23H,5,10-17H2
InChIKey NMSHNJMNVDTUHW-UHFFFAOYSA-N
Instrument Name SF = 300 MHz
Literature Reference Austr. J. Chem. 40, 1861 (1987).
NMR Standard not reported
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CDCl3