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(3aR,5S,8aR,9aR)-3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one

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

(3aR,5S,8aR,9aR)-3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID 56v3KKC1TUP
InChI InChI=1S/C27H37NO4/c1-16-7-6-9-27(3)14-25-20(12-22(16)27)21(26(29)32-25)15-28-10-8-18-11-23(30-4)24(31-5)13-19(18)17(28)2/h11-13,16-17,20-21,25H,6-10,14-15H2,1-5H3/t16-,17-,20+,21?,25+,27+/m0/s1
InChIKey IORYFKSDHWTEFE-RNYVXAJLSA-N
Mol Weight 439.6 g/mol
Molecular Formula C27H37NO4
Exact Mass 439.272259 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JlpfFBkgRo6
Name (3ar,5S,8ar,9ar)-3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]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 439.272258671 u
Formula C27H37NO4
InChI InChI=1S/C27H37NO4/c1-16-7-6-9-27(3)14-25-20(12-22(16)27)21(26(29)32-25)15-28-10-8-18-11-23(30-4)24(31-5)13-19(18)17(28)2/h11-13,16-17,20-21,25H,6-10,14-15H2,1-5H3/t16-,17-,20+,21?,25+,27+/m0/s1
InChIKey IORYFKSDHWTEFE-RNYVXAJLSA-N
Molecular Weight 439.596 g/mol
SMILES C1(C(O[C@]2([C@@]1(C=C1[C@](CCC[C@@]1(C2)C)(C)[H])[H])[H])=O)CN1[C@](C=2C=C(OC)C(=CC2CC1)OC)(C)[H]