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Major-isomer

View entire compound with spectra: 3 NMR

Major-isomer
SpectraBase Compound ID 93HmYpyTeGh
InChI InChI=1S/C21H24NO3PS/c1-25-21(24)19-13-8-15-22(19)20(23)14-16-26(27,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19H,8,13-16H2,1H3/t19-/m1/s1
InChIKey KMJNSSIAOCBYKO-LJQANCHMSA-N
Mol Weight 401.46 g/mol
Molecular Formula C21H24NO3PS
Exact Mass 401.121452 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DFn0qPvEsBr
Name Major-isomer
Comments Computed using HOSE algorithm
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Exact Mass 401.121451806 u
Formula C21H24NO3PS
InChI InChI=1S/C21H24NO3PS/c1-25-21(24)19-13-8-15-22(19)20(23)14-16-26(27,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19H,8,13-16H2,1H3/t19-/m1/s1
InChIKey KMJNSSIAOCBYKO-LJQANCHMSA-N
Molecular Weight 401.461 g/mol
SMILES C1(P(=S)(C2=CC=CC=C2)CCC(=O)N2[C@](CCC2)(C(=O)OC)[H])=CC=CC=C1