John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=E3pPndJR8Fv SpectraBase Spectrum ID=KO3Qvny4al0

(accessed ).
ALPHA,ALPHA'-BIS-(17-BETA-(4'-IMIDAZOLYL)-11-KETO-5-ALPHA-ANDROSTAN-3-BETA-AMINO)-PARA-XYLENE
SpectraBase Compound ID E3pPndJR8Fv
InChI InChI=1S/C52H72N6O2/c1-49-19-17-35(21-33(49)9-11-37-39-13-15-41(43-27-53-29-57-43)51(39,3)23-45(59)47(37)49)55-25-31-5-7-32(8-6-31)26-56-36-18-20-50(2)34(22-36)10-12-38-40-14-16-42(44-28-54-30-58-44)52(40,4)24-46(60)48(38)50/h5-8,27-30,33-42,47-48,55-56H,9-26H2,1-4H3,(H,53,57)(H,54,58)/p+2/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,47+,48+,49-,50-,51-,52-/m0/s1
InChIKey IHFHQACMWSFTDA-AKWOYGQGSA-P
Mol Weight 815.2 g/mol
Molecular Formula C52H74N6O2
Exact Mass 814.587326 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KO3Qvny4al0
Name ALPHA,ALPHA'-BIS-(17-BETA-(4'-IMIDAZOLYL)-11-KETO-5-ALPHA-ANDROSTAN-3-BETA-AMINO)-PARA-XYLENE
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C52H74N6O2
InChI InChI=1S/C52H72N6O2/c1-49-19-17-35(21-33(49)9-11-37-39-13-15-41(43-27-53-29-57-43)51(39,3)23-45(59)47(37)49)55-25-31-5-7-32(8-6-31)26-56-36-18-20-50(2)34(22-36)10-12-38-40-14-16-42(44-28-54-30-58-44)52(40,4)24-46(60)48(38)50/h5-8,27-30,33-42,47-48,55-56H,9-26H2,1-4H3,(H,53,57)(H,54,58)/p+2/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,47+,48+,49-,50-,51-,52-/m0/s1
InChIKey IHFHQACMWSFTDA-AKWOYGQGSA-P
Literature Reference Author J.P.GUTHRIE,P.A.CULLIMORE,R.S.MCDONALD,S.O'LEARY
Literature Reference Citation CAN.J.CHEM.,60,747(1982)
Literature Reference DOI 10.1139/v82-111
Molecular Weight 815.199 g/mol
Solvent CD3OD
Source File Reference UWED1358
SpectraBase Batch ID ADxVoIKfxWc