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3-METHOXY-17-ALPHA-[3'-(3'',5''-DICHLORO-2'',4'',6''-TRIMETHOXY)-PHENYL-ISOXAZOL-5'-YL]-ESTRA-1,3,5(10)-TRIEN-17-BETA-OL
SpectraBase Compound ID J9x1W06plaB
InChI InChI=1S/C31H35Cl2NO6/c1-30-12-10-19-18-9-7-17(36-2)14-16(18)6-8-20(19)21(30)11-13-31(30,35)23-15-22(34-40-23)24-27(37-3)25(32)29(39-5)26(33)28(24)38-4/h7,9,14-15,19-21,35H,6,8,10-13H2,1-5H3/t19-,20-,21+,30+,31-/m1/s1
InChIKey XIUOYGYIBAURLY-IVEWKFRQSA-N
Mol Weight 588.5 g/mol
Molecular Formula C31H35Cl2NO6
Exact Mass 587.184143 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BPP6PmVbNYI
Name 3-METHOXY-17-ALPHA-[3'-(3'',5''-DICHLORO-2'',4'',6''-TRIMETHOXY)-PHENYL-ISOXAZOL-5'-YL]-ESTRA-1,3,5(10)-TRIEN-17-BETA-OL
Compound Number 6G
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C31H35Cl2NO6
InChI InChI=1S/C31H35Cl2NO6/c1-30-12-10-19-18-9-7-17(36-2)14-16(18)6-8-20(19)21(30)11-13-31(30,35)23-15-22(34-40-23)24-27(37-3)25(32)29(39-5)26(33)28(24)38-4/h7,9,14-15,19-21,35H,6,8,10-13H2,1-5H3/t19-,20-,21+,30+,31-/m1/s1
InChIKey XIUOYGYIBAURLY-IVEWKFRQSA-N
Literature Reference Author D.KOVACS,Z.KADAR,G.MOTYAN,G.SCHNEIDER,J.WOELFLING,I.ZUPKO,E. FRANK
Literature Reference Citation STEROIDS,77,1075(2012)
Literature Reference DOI 10.1016/j.steroids.2012.05.003
Molecular Weight 588.528 g/mol
Sample ID 70645
Solvent CDCl3