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(3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID 21b3Av9AmpJ
InChI InChI=1S/C24H33NO4/c1-15-6-5-9-24(2)12-22-17(11-19(15)24)18(23(26)29-22)14-25-13-16-7-8-20(27-3)21(10-16)28-4/h7-8,10-11,15,17-18,22,25H,5-6,9,12-14H2,1-4H3/t15-,17+,18?,22+,24+/m0/s1
InChIKey MBXTZFOKNHDGBZ-SXQJNQOESA-N
Mol Weight 399.5 g/mol
Molecular Formula C24H33NO4
Exact Mass 399.240959 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Iwi7m9b0XkK
Name (3ar,5S,8ar,9ar)-3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-5,8A-dimethyl-3,3A,5,6,7,8,9,9A-octahydrobenzo[F]benzofuran-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 399.240958543 u
Formula C24H33NO4
InChI InChI=1S/C24H33NO4/c1-15-6-5-9-24(2)12-22-17(11-19(15)24)18(23(26)29-22)14-25-13-16-7-8-20(27-3)21(10-16)28-4/h7-8,10-11,15,17-18,22,25H,5-6,9,12-14H2,1-4H3/t15-,17+,18?,22+,24+/m0/s1
InChIKey MBXTZFOKNHDGBZ-SXQJNQOESA-N
Molecular Weight 399.531 g/mol
SMILES C1(C([C@]2(C=C3[C@](CCC[C@@]3(C[C@]2(O1)[H])C)(C)[H])[H])CNCC1=CC(OC)=C(C=C1)OC)=O