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(3aR,5S,8aR,9aR)-3-[(1,3-benzodioxol-5-ylmethylamino)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-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID 8SYugxP3Ues
InChI InChI=1S/C23H29NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h5-6,8-9,14,16-17,21,24H,3-4,7,10-13H2,1-2H3/t14-,16+,17?,21+,23+/m0/s1
InChIKey QUZXPGDFWJMGHK-USQDVWSISA-N
Mol Weight 383.49 g/mol
Molecular Formula C23H29NO4
Exact Mass 383.209658 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LLN55HBFrVi
Name (3ar,5S,8ar,9ar)-3-[(1,3-Benzodioxol-5-ylmethylamino)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 383.209658414 u
Formula C23H29NO4
InChI InChI=1S/C23H29NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h5-6,8-9,14,16-17,21,24H,3-4,7,10-13H2,1-2H3/t14-,16+,17?,21+,23+/m0/s1
InChIKey QUZXPGDFWJMGHK-USQDVWSISA-N
Molecular Weight 383.488 g/mol
SMILES C1(C([C@]2(C=C3[C@](CCC[C@@]3(C[C@]2(O1)[H])C)(C)[H])[H])CNCC=1C=C2OCOC2=CC1)=O