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(1S,2S)-2-Dibenzylamino-1-phenyl-3-mercapto-1-propanol 3-benzoate

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(1S,2S)-2-Dibenzylamino-1-phenyl-3-mercapto-1-propanol 3-benzoate
SpectraBase Compound ID 4QS2tCmRLyT
InChI InChI=1S/C30H29NO2S/c32-29(26-17-9-3-10-18-26)28(23-34-30(33)27-19-11-4-12-20-27)31(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-20,28-29,32H,21-23H2/t28-,29+/m1/s1
InChIKey DMMWDQQTYLHCQT-WDYNHAJCSA-N
Mol Weight 467.63 g/mol
Molecular Formula C30H29NO2S
Exact Mass 467.1919 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1xfkv89CHyt
Name (1S,2S)-2-Dibenzylamino-1-phenyl-3-mercapto-1-propanol 3-benzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 467.191900350 u
Formula C30H29NO2S
InChI InChI=1S/C30H29NO2S/c32-29(26-17-9-3-10-18-26)28(23-34-30(33)27-19-11-4-12-20-27)31(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-20,28-29,32H,21-23H2/t28-,29+/m1/s1
InChIKey DMMWDQQTYLHCQT-WDYNHAJCSA-N
Molecular Weight 467.627 g/mol
SMILES [C@@](N(CC=1C=CC=CC1)CC1=CC=CC=C1)([C@](C1=CC=CC=C1)(O)[H])(CSC(=O)C1=CC=CC=C1)[H]