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(3aR,8aR,9aR)-3-[(4-benzhydrylpiperazin-1-yl)methyl]-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofuran-2-one

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

(3aR,8aR,9aR)-3-[(4-benzhydrylpiperazin-1-yl)methyl]-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofuran-2-one
SpectraBase Compound ID GMyUKmI8B7S
InChI InChI=1S/C32H40N2O2/c1-23-10-9-15-32(2)21-29-26(20-28(23)32)27(31(35)36-29)22-33-16-18-34(19-17-33)30(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,26-30H,1,9-10,15-22H2,2H3/t26-,27?,28?,29-,32-/m1/s1
InChIKey VZJTZHOUQBRIEP-URGFVHFPSA-N
Mol Weight 484.7 g/mol
Molecular Formula C32H40N2O2
Exact Mass 484.308979 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CbmsphQEIhb
Name (3ar,8ar,9ar)-3-[(4-Benzhydrylpiperazin-1-yl)methyl]-8A-methyl-5-methylene-3A,4,4A,6,7,8,9,9A-octahydro-3H-benzo[F]benzofuran-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 484.308978534 u
Formula C32H40N2O2
InChI InChI=1S/C32H40N2O2/c1-23-10-9-15-32(2)21-29-26(20-28(23)32)27(31(35)36-29)22-33-16-18-34(19-17-33)30(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,26-30H,1,9-10,15-22H2,2H3/t26-,27?,28?,29-,32-/m1/s1
InChIKey VZJTZHOUQBRIEP-URGFVHFPSA-N
Molecular Weight 484.684 g/mol
SMILES C1(C(O[C@]2([C@@]1(CC1[C@@](CCCC1=C)(C)C2)[H])[H])=O)CN1CCN(CC1)C(C=1C=CC=CC1)C1=CC=CC=C1