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Ethyl (E)-(1R*,4aS*,10S*,10aS*)-1-Ethyl-10-hydroxy-7-methoxy-3,4,4a,9,10,10a-hexahydrophenanthren-2(1H)-ylideneacetate

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Ethyl (E)-(1R*,4aS*,10S*,10aS*)-1-Ethyl-10-hydroxy-7-methoxy-3,4,4a,9,10,10a-hexahydrophenanthren-2(1H)-ylideneacetate
SpectraBase Compound ID IjUrmXlt3Gz
InChI InChI=1S/C21H28O4/c1-4-16-13(12-20(23)25-5-2)6-8-18-17-9-7-15(24-3)10-14(17)11-19(22)21(16)18/h7,9-10,12,16,18-19,21-22H,4-6,8,11H2,1-3H3/b13-12+/t16-,18+,19-,21-/m0/s1
InChIKey UIRUNQDCXQQINX-RUORYLSVSA-N
Mol Weight 344.45 g/mol
Molecular Formula C21H28O4
Exact Mass 344.198759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L7nk0buz5TL
Name Ethyl (E)-(1R*,4as*,10S*,10AS*)-1-ethyl-10-hydroxy-7-methoxy-3,4,4A,9,10,10A-hexahydrophenanthren-2(1H)-ylideneacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 344.198759378 u
Formula C21H28O4
InChI InChI=1S/C21H28O4/c1-4-16-13(12-20(23)25-5-2)6-8-18-17-9-7-15(24-3)10-14(17)11-19(22)21(16)18/h7,9-10,12,16,18-19,21-22H,4-6,8,11H2,1-3H3/b13-12+/t16-,18+,19-,21-/m0/s1
InChIKey UIRUNQDCXQQINX-RUORYLSVSA-N
Molecular Weight 344.451 g/mol
SMILES [C@]12([C@@]([C@@](O)(CC3=C2C=CC(OC)=C3)[H])([C@@](CC)(\C(CC1)=C\C(=O)OCC)[H])[H])[H]