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11-Phenyl-12A-pyrrolidino-1,2,3,4,4A,12A,5,6-octahydrochrysene

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

11-Phenyl-12A-pyrrolidino-1,2,3,4,4A,12A,5,6-octahydrochrysene
SpectraBase Compound ID 22X2DIgujDp
InChI InChI=1S/C28H31N/c1-2-10-21(11-3-1)25-20-28(29-18-8-9-19-29)17-7-6-14-26(28)24-16-15-22-12-4-5-13-23(22)27(24)25/h1-5,10-13,20,26H,6-9,14-19H2
InChIKey NQSMAUQCIUHGLI-UHFFFAOYSA-N
Mol Weight 381.56 g/mol
Molecular Formula C28H31N
Exact Mass 381.24565 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4zjWS1fxCgG
Name 11-Phenyl-12A-pyrrolidino-1,2,3,4,4A,12A,5,6-octahydrochrysene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 381.245650002 u
Formula C28H31N
InChI InChI=1S/C28H31N/c1-2-10-21(11-3-1)25-20-28(29-18-8-9-19-29)17-7-6-14-26(28)24-16-15-22-12-4-5-13-23(22)27(24)25/h1-5,10-13,20,26H,6-9,14-19H2
InChIKey NQSMAUQCIUHGLI-UHFFFAOYSA-N
Molecular Weight 381.563 g/mol
SMILES C12(N3CCCC3)CCCCC1C=1CCC3=CC=CC=C3C1C(=C2)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.901223