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(3S,3aS,8aR,9aR)-4-[(E)-2-((2S,6R)-1,2-Dimethylpiperidin-6-yl)ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-naphtho[2,3-c]furan-1-one

View entire compound with spectra: 1 MS (GC)

(3S,3aS,8aR,9aR)-4-[(E)-2-((2S,6R)-1,2-Dimethylpiperidin-6-yl)ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-naphtho[2,3-c]furan-1-one
SpectraBase Compound ID L2GxBVC654n
InChI InChI=1S/C22H33NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-17,20-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,20+,21+/m0/s1
InChIKey ZVAPYTXSWKBEEB-GPKRUIQQSA-N
Mol Weight 343.5 g/mol
Molecular Formula C22H33NO2
Exact Mass 343.251129 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EyndXp2CB0w
Name (3S,3aS,8aR,9aR)-4-[(E)-2-((2S,6R)-1,2-Dimethylpiperidin-6-yl)ethenyl]-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-naphtho[2,3-c]furan-1-one
Appearance Solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 343.251129305 u
Formula C22H33NO2
InChI InChI=1S/C22H33NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-17,20-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,20+,21+/m0/s1
InChIKey ZVAPYTXSWKBEEB-GPKRUIQQSA-N
Ionization Type EI
Literature Reference DOI 10.3998/ark.5550190.0004.403
Molecular Weight 343.511 g/mol
Optical Rotation [a]D20 = -52.2 (c = 1.425, CHCl3)
Quality 242
SMILES C[C@@]1(N([C@](CCC1)(\C=C\C1=C2[C@@](C[C@@]3([C@@]1([C@@](OC3=O)(C)[H])[H])[H])(CCCC2)[H])[H])C)[H]
SPLASH splash10-000t-9401000000-0ae9670513eb6064fc1b
Source of Spectrum ARK-2003-39-14b (DOI: 10.3998/ark.5550190.0004.403)
Thin-Layer Chromatography 0.20 (isooctane/acetone, 2:3)
Wiley ID 1899913