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3-METHOXY-17-ALPHA-[3'-(4''-CHLORO)-PHENYL-ISOXAZOL-5'-YL]-ESTRA-1,3,5(10)-TRIEN-17-BETA-OL
SpectraBase Compound ID LVzAUeEWeD
InChI InChI=1S/C28H30ClNO3/c1-27-13-11-22-21-10-8-20(32-2)15-18(21)5-9-23(22)24(27)12-14-28(27,31)26-16-25(30-33-26)17-3-6-19(29)7-4-17/h3-4,6-8,10,15-16,22-24,31H,5,9,11-14H2,1-2H3/t22-,23-,24+,27+,28-/m1/s1
InChIKey LXHSPTNSSPUULL-IOWGZZRXSA-N
Mol Weight 464.01 g/mol
Molecular Formula C28H30ClNO3
Exact Mass 463.191422 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I89zBZJEVmh
Name 3-METHOXY-17-ALPHA-[3'-(4''-CHLORO)-PHENYL-ISOXAZOL-5'-YL]-ESTRA-1,3,5(10)-TRIEN-17-BETA-OL
Compound Number 6I
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C28H30ClNO3
InChI InChI=1S/C28H30ClNO3/c1-27-13-11-22-21-10-8-20(32-2)15-18(21)5-9-23(22)24(27)12-14-28(27,31)26-16-25(30-33-26)17-3-6-19(29)7-4-17/h3-4,6-8,10,15-16,22-24,31H,5,9,11-14H2,1-2H3/t22-,23-,24+,27+,28-/m1/s1
InChIKey LXHSPTNSSPUULL-IOWGZZRXSA-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 464.004 g/mol
Sample ID 70647
Solvent CDCl3