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THIAMINDIPHOSPHATE, PHOSPHONATE ANALOG
SpectraBase Compound ID 3SlbjEQRanv
InChI InChI=1S/C13H20N4O6P2S/c1-9-12(3-4-23-25(21,22)8-24(18,19)20)26-7-17(9)6-11-5-15-10(2)16-13(11)14/h5,7H,3-4,6,8H2,1-2H3,(H4-,14,15,16,18,19,20,21,22)
InChIKey NSFCGDWNWBEOER-UHFFFAOYSA-N
Mol Weight 422.33 g/mol
Molecular Formula C13H20N4O6P2S
Exact Mass 422.05788 g/mol

31P Nuclear Magnetic Resonance (NMR) Chemical Shifts

31P Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BZbEWSGc6hL
Name THIAMINDIPHOSPHATE, PHOSPHONATE ANALOG
Comments , PH=7, 31P-{1H}. SCALE INVERTED!
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Formula C13H20N4O6P2S
InChI InChI=1S/C13H20N4O6P2S/c1-9-12(3-4-23-25(21,22)8-24(18,19)20)26-7-17(9)6-11-5-15-10(2)16-13(11)14/h5,7H,3-4,6,8H2,1-2H3,(H4-,14,15,16,18,19,20,21,22)
InChIKey NSFCGDWNWBEOER-UHFFFAOYSA-N
Instrument Name Varian XL-100
Literature Reference G.M.YAKOVLEVA, YU.M.OSTROVSKY (1985) Bioorganich.Khim.(Russ. Lang.): v.11, N9,1279-1281.
NMR Standard -H3PO4 85%
Observed nucleus 31P
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent D2O deuterium oxide