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(8R*,14S*)-8-Benzylcanadine

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

(8R*,14S*)-8-Benzylcanadine
SpectraBase Compound ID 46BpwEgtLX
InChI InChI=1S/C27H27NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,14-15,21-22H,10-13,16H2,1-2H3/t21-,22+/m0/s1
InChIKey SKWMDAJIQZJZKL-FCHUYYIVSA-N
Mol Weight 429.52 g/mol
Molecular Formula C27H27NO4
Exact Mass 429.194008 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8elRauRw8E1
Name (8R*,14S*)-8-Benzylcanadine
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 429.194008349 u
Formula C27H27NO4
InChI InChI=1S/C27H27NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,14-15,21-22H,10-13,16H2,1-2H3/t21-,22+/m0/s1
InChIKey SKWMDAJIQZJZKL-FCHUYYIVSA-N
Molecular Weight 429.516 g/mol
SMILES [C@@]12(N(CCC=3C=C4OCOC4=CC23)[C@@](C2=C(C1)C=CC(=C2OC)OC)(CC=1C=CC=CC1)[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.935264