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N-(3,4,5-trimethoxythiobenzoyl)histidine

View entire compound with spectra: 2 NMR

N-(3,4,5-trimethoxythiobenzoyl)histidine
SpectraBase Compound ID 8VhaHE1Ebm3
InChI InChI=1S/C16H19N3O5S/c1-22-12-4-9(5-13(23-2)14(12)24-3)15(25)19-11(16(20)21)6-10-7-17-8-18-10/h4-5,7-8,11H,6H2,1-3H3,(H,17,18)(H,19,25)(H,20,21)
InChIKey JXIQTKSCCPSDAE-UHFFFAOYSA-N
Mol Weight 365.4 g/mol
Molecular Formula C16H19N3O5S
Exact Mass 365.104542 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ECRF7UQ2ddd
Name N-(3,4,5-Trimethoxythiobenzoyl)histidine
Comments Computed using HOSE algorithm
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Exact Mass 365.104541893 u
Formula C16H19N3O5S
InChI InChI=1S/C16H19N3O5S/c1-22-12-4-9(5-13(23-2)14(12)24-3)15(25)19-11(16(20)21)6-10-7-17-8-18-10/h4-5,7-8,11H,6H2,1-3H3,(H,17,18)(H,19,25)(H,20,21)
InChIKey JXIQTKSCCPSDAE-UHFFFAOYSA-N
Molecular Weight 365.404 g/mol
SMILES N(C(C1=CC(=C(C(=C1)OC)OC)OC)=S)C(C(O)=O)CC=1N=CNC1