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(1S,3aR,4R,6R,6aS)-1-(ethylthio)-3-keto-5-(4-methoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-4,6-dicarboxylic acid dimethyl ester

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

(1S,3aR,4R,6R,6aS)-1-(ethylthio)-3-keto-5-(4-methoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-4,6-dicarboxylic acid dimethyl ester
SpectraBase Compound ID 7hN7bNfakAI
InChI InChI=1S/C19H23NO7S/c1-5-28-19-13-12(16(21)27-19)14(17(22)25-3)20(15(13)18(23)26-4)10-6-8-11(24-2)9-7-10/h6-9,12-15,19H,5H2,1-4H3/t12-,13+,14-,15-,19+/m1/s1
InChIKey ZJLVGBJXHFHRMC-YHZMMZGRSA-N
Mol Weight 409.45 g/mol
Molecular Formula C19H23NO7S
Exact Mass 409.119523 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7X1Ks9UFBf8
Name (1S,3ar,4R,6R,6as)-1-(Ethylthio)-3-keto-5-(4-methoxyphenyl)-3A,4,6,6A-tetrahydro-1H-furo[3,4-C]pyrrole-4,6-dicarboxylic acid dimethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 409.119523252 u
Formula C19H23NO7S
InChI InChI=1S/C19H23NO7S/c1-5-28-19-13-12(16(21)27-19)14(17(22)25-3)20(15(13)18(23)26-4)10-6-8-11(24-2)9-7-10/h6-9,12-15,19H,5H2,1-4H3/t12-,13+,14-,15-,19+/m1/s1
InChIKey ZJLVGBJXHFHRMC-YHZMMZGRSA-N
Molecular Weight 409.453 g/mol
SMILES [C@@]12([C@@]([C@@](C(=O)OC)([H])N([C@]2(C(=O)OC)[H])C2=CC=C(C=C2)OC)([C@@](SCC)([H])OC1=O)[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.947598