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(-)-(R)-trans-3-(3'-bromo-2'-(2''-methoxy-2''-phenyl-2''-trifluoromethylacetoxy)-3'-methylbutyl]-4,8-dimethoxy-2-quinoline

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

(-)-(R)-trans-3-(3'-bromo-2'-(2''-methoxy-2''-phenyl-2''-trifluoromethylacetoxy)-3'-methylbutyl]-4,8-dimethoxy-2-quinoline
SpectraBase Compound ID DnUqVsjcllB
InChI InChI=1S/C26H27BrF3NO6/c1-24(2,27)19(37-23(33)25(36-5,26(28,29)30)15-10-7-6-8-11-15)14-17-21(35-4)16-12-9-13-18(34-3)20(16)31-22(17)32/h6-13,19H,14H2,1-5H3,(H,31,32)/t19-,25?/m1/s1
InChIKey KZDIHVWLNOKKCK-OEPVSBQMSA-N
Mol Weight 586.4 g/mol
Molecular Formula C26H27BrF3NO6
Exact Mass 585.097385 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 46nqMkn6J1g
Name (-)-(R)-trans-3-(3'-bromo-2'-(2''-methoxy-2''-phenyl-2''-trifluoromethylacetoxy)-3'-methylbutyl]-4,8-dimethoxy-2-quinoline
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 585.097385076 u
Formula C26H27BrF3NO6
InChI InChI=1S/C26H27BrF3NO6/c1-24(2,27)19(37-23(33)25(36-5,26(28,29)30)15-10-7-6-8-11-15)14-17-21(35-4)16-12-9-13-18(34-3)20(16)31-22(17)32/h6-13,19H,14H2,1-5H3,(H,31,32)/t19-,25?/m1/s1
InChIKey KZDIHVWLNOKKCK-OEPVSBQMSA-N
Molecular Weight 586.402 g/mol
SMILES C1(=C(C2=CC=CC(=C2NC1=O)OC)OC)C[C@@](OC(C(C(F)(F)F)(C=1C=CC=CC1)OC)=O)(C(Br)(C)C)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.893226