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(ENDO)-(5R*,5AR*,8AS*)-2-(METHYLAMINO)-5-(4-METHYLPHENYL)-7-PHENYL-4,5,5A,8A-TETRAHYDROPYROLO-[3,4-G]-BENZOTHIAZOLE-6,8-DIONE
SpectraBase Compound ID AcatThgBAxJ
InChI InChI=1S/C23H21N3O2S/c1-13-8-10-14(11-9-13)16-12-17-20(29-23(24-2)25-17)19-18(16)21(27)26(22(19)28)15-6-4-3-5-7-15/h3-11,16,18-19H,12H2,1-2H3,(H,24,25)/t16-,18+,19+/m0/s1
InChIKey MQQWGSWHJHBQQV-QXAKKESOSA-N
Mol Weight 403.5 g/mol
Molecular Formula C23H21N3O2S
Exact Mass 403.135448 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Lg6817HJehB
Name (ENDO)-(5R*,5AR*,8AS*)-2-(METHYLAMINO)-5-(4-METHYLPHENYL)-7-PHENYL-4,5,5A,8A-TETRAHYDROPYROLO-[3,4-G]-BENZOTHIAZOLE-6,8-DIONE
Compound Number 4C
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C23H21N3O2S
InChI InChI=1S/C23H21N3O2S/c1-13-8-10-14(11-9-13)16-12-17-20(29-23(24-2)25-17)19-18(16)21(27)26(22(19)28)15-6-4-3-5-7-15/h3-11,16,18-19H,12H2,1-2H3,(H,24,25)/t16-,18+,19+/m0/s1
InChIKey MQQWGSWHJHBQQV-QXAKKESOSA-N
Literature Reference Author M.ALAJARIN,J.CABRERA,P.SANCHEZ-ANDRADA,R.A.ORENES,A.PASTOR
Literature Reference Citation EUR.J.ORG.CHEM.,2013,474(2013)
Literature Reference DOI 10.1002/ejoc.201201185
Molecular Weight 403.499 g/mol
Solvent CDCl3
Source File Reference UWBT18274