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(3S,4S)-N-[3-Hydroxy-6-methyl-4-(phenylthio)hepyl]tosylamide

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(3S,4S)-N-[3-Hydroxy-6-methyl-4-(phenylthio)hepyl]tosylamide
SpectraBase Compound ID H6N23iMsGMU
InChI InChI=1S/C21H29NO3S2/c1-16(2)15-21(26-18-7-5-4-6-8-18)20(23)13-14-22-27(24,25)19-11-9-17(3)10-12-19/h4-12,16,20-23H,13-15H2,1-3H3/t20-,21-/m0/s1
InChIKey ABFVOQIPDGNQMN-SFTDATJTSA-N
Mol Weight 407.59 g/mol
Molecular Formula C21H29NO3S2
Exact Mass 407.158886 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7sdNbeRl6OU
Name (3S,4S)-N-[3-Hydroxy-6-methyl-4-(phenylthio)hepyl]tosylamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 407.158886143 u
Formula C21H29NO3S2
InChI InChI=1S/C21H29NO3S2/c1-16(2)15-21(26-18-7-5-4-6-8-18)20(23)13-14-22-27(24,25)19-11-9-17(3)10-12-19/h4-12,16,20-23H,13-15H2,1-3H3/t20-,21-/m0/s1
InChIKey ABFVOQIPDGNQMN-SFTDATJTSA-N
Molecular Weight 407.587 g/mol
SMILES C1(S(=O)(=O)NCC[C@@]([C@@](SC=2C=CC=CC2)(CC(C)C)[H])(O)[H])=CC=C(C=C1)C