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

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(3aR,8aR,9aR)-3-[(4-ethyl-1-piperazinyl)methyl]-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofuran-2-one
SpectraBase Compound ID FiIOoEUhndw
InChI InChI=1S/C21H34N2O2/c1-4-22-8-10-23(11-9-22)14-17-16-12-18-15(2)6-5-7-21(18,3)13-19(16)25-20(17)24/h16-19H,2,4-14H2,1,3H3/t16-,17?,18?,19-,21-/m1/s1
InChIKey IRYDAUQTHJLBSW-UCMFBROFSA-N
Mol Weight 346.5 g/mol
Molecular Formula C21H34N2O2
Exact Mass 346.262028 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7SRem56PTUT
Name (3ar,8ar,9ar)-3-[(4-Ethyl-1-piperazinyl)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 346.262028341 u
Formula C21H34N2O2
InChI InChI=1S/C21H34N2O2/c1-4-22-8-10-23(11-9-22)14-17-16-12-18-15(2)6-5-7-21(18,3)13-19(16)25-20(17)24/h16-19H,2,4-14H2,1,3H3/t16-,17?,18?,19-,21-/m1/s1
InChIKey IRYDAUQTHJLBSW-UCMFBROFSA-N
Molecular Weight 346.515 g/mol
SMILES C1(C(O[C@]2([C@@]1(CC1[C@@](CCCC1=C)(C)C2)[H])[H])=O)CN1CCN(CC1)CC