John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=LbCcGNMIIfw SpectraBase Spectrum ID=27ry5Xo9B4n

(accessed ).
2,2'-BIS-[ESTRA-1,3,5(10)-TRIEN-3,17-BETA-DIOL]
SpectraBase Compound ID LbCcGNMIIfw
InChI InChI=1S/C36H46O4/c1-35-13-11-21-23(29(35)7-9-33(35)39)5-3-19-15-31(37)27(17-25(19)21)28-18-26-20(16-32(28)38)4-6-24-22(26)12-14-36(2)30(24)8-10-34(36)40/h15-18,21-24,29-30,33-34,37-40H,3-14H2,1-2H3/t21-,22-,23+,24+,29-,30-,33-,34-,35-,36-/m0/s1
InChIKey FIGZVVZRVISDHS-JIHSKRNLSA-N
Mol Weight 542.8 g/mol
Molecular Formula C36H46O4
Exact Mass 542.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 27ry5Xo9B4n
Name 2,2'-BIS-[ESTRA-1,3,5(10)-TRIEN-3,17-BETA-DIOL]
Compound Number 2
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C36H46O4
InChI InChI=1S/C36H46O4/c1-35-13-11-21-23(29(35)7-9-33(35)39)5-3-19-15-31(37)27(17-25(19)21)28-18-26-20(16-32(28)38)4-6-24-22(26)12-14-36(2)30(24)8-10-34(36)40/h15-18,21-24,29-30,33-34,37-40H,3-14H2,1-2H3/t21-,22-,23+,24+,29-,30-,33-,34-,35-,36-/m0/s1
InChIKey FIGZVVZRVISDHS-JIHSKRNLSA-N
Literature Reference Author A.PEZZELLA,L.LISTA,A.NAPOLITANO,M.DISCHIA
Literature Reference Citation J.ORG.CHEM.,69,5652(2004)
Literature Reference DOI 10.1021/jo0492665
Molecular Weight 542.759 g/mol
Solvent CD3OD
Source File Reference UWVN22301
SpectraBase Batch ID AlCt1BNrMvy