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1,1'-[[(PROPANE-1,3-DIYL)-DIOXY]-BIS-(11A-S)-7-METHOXY-2-METHYLIDENE-1,2,3,10,11,11A-HEXAHYDRO-5H-PYRROLO-[2,1-C]-[1,4]-BENZODIAZEPIN-5,11-DIONE]

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1,1'-[[(PROPANE-1,3-DIYL)-DIOXY]-BIS-(11A-S)-7-METHOXY-2-METHYLIDENE-1,2,3,10,11,11A-HEXAHYDRO-5H-PYRROLO-[2,1-C]-[1,4]-BENZODIAZEPIN-5,11-DIONE]
SpectraBase Compound ID FLh4nSVTfRD
InChI InChI=1S/C31H32N4O8/c1-16-8-22-28(36)32-20-12-26(24(40-3)10-18(20)30(38)34(22)14-16)42-6-5-7-43-27-13-21-19(11-25(27)41-4)31(39)35-15-17(2)9-23(35)29(37)33-21/h10-13,22-23H,1-2,5-9,14-15H2,3-4H3,(H,32,36)(H,33,37)/t22-,23-/m0/s1
InChIKey OECLPMNVJYLQFN-GOTSBHOMSA-N
Mol Weight 588.6 g/mol
Molecular Formula C31H32N4O8
Exact Mass 588.222014 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EHfNuAlkhGo
Name 1,1'-[[(PROPANE-1,3-DIYL)-DIOXY]-BIS-(11A-S)-7-METHOXY-2-METHYLIDENE-1,2,3,10,11,11A-HEXAHYDRO-5H-PYRROLO-[2,1-C]-[1,4]-BENZODIAZEPIN-5,11-DIONE]
Compound Number 21
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C31H32N4O8
InChI InChI=1S/C31H32N4O8/c1-16-8-22-28(36)32-20-12-26(24(40-3)10-18(20)30(38)34(22)14-16)42-6-5-7-43-27-13-21-19(11-25(27)41-4)31(39)35-15-17(2)9-23(35)29(37)33-21/h10-13,22-23H,1-2,5-9,14-15H2,3-4H3,(H,32,36)(H,33,37)/t22-,23-/m0/s1
InChIKey OECLPMNVJYLQFN-GOTSBHOMSA-N
Literature Reference Author S.J.GREGSON,P.W.HOWARD,J.A.HARTLEY,N.A.BROOKS,L.J.ADAMS,T.C. JENKINS,L.R.KELLAND,
Literature Reference Citation J.MED.CHEM.,44,737(2001)
Literature Reference DOI 10.1021/jm001064n
Molecular Weight 588.617 g/mol
Sample ID 44355
Solvent CDCl3