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Methyl-3-(1H-imidazol-4-yl)-2-[(7-methoxy-3-sulfido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yl)-amino]-propanoate

View entire compound with spectra: 2 NMR

Methyl-3-(1H-imidazol-4-yl)-2-[(7-methoxy-3-sulfido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yl)-amino]-propanoate
SpectraBase Compound ID FMA9ydpDCOQ
InChI InChI=1S/C16H20N3O5PS/c1-21-14-4-3-11-8-23-25(26,24-9-12(11)5-14)19-15(16(20)22-2)6-13-7-17-10-18-13/h3-5,7,10,15H,6,8-9H2,1-2H3,(H,17,18)(H,19,26)
InChIKey ADOFEBITUDATKB-UHFFFAOYSA-N
Mol Weight 397.39 g/mol
Molecular Formula C16H20N3O5PS
Exact Mass 397.086129 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1d9NPbBGbn7
Name Methyl-3-(1H-imidazol-4-yl)-2-[(7-methoxy-3-sulfido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yl)-amino]-propanoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 397.086128923 u
Formula C16H20N3O5PS
InChI InChI=1S/C16H20N3O5PS/c1-21-14-4-3-11-8-23-25(26,24-9-12(11)5-14)19-15(16(20)22-2)6-13-7-17-10-18-13/h3-5,7,10,15H,6,8-9H2,1-2H3,(H,17,18)(H,19,26)
InChIKey ADOFEBITUDATKB-UHFFFAOYSA-N
Molecular Weight 397.386 g/mol
SMILES C1OP(OCC=2C1=CC=C(C2)OC)(=S)NC(C(=O)OC)CC1=CNC=N1