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(2S,3S,4R,5S)-Methyl 3-(4-chlorophenyl)-1-[(S)-1-(4-chlorophenyl)-2-nitroethyl]-4-nitro-5-phenylpyrrolidine-2-carboxylate

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(2S,3S,4R,5S)-Methyl 3-(4-chlorophenyl)-1-[(S)-1-(4-chlorophenyl)-2-nitroethyl]-4-nitro-5-phenylpyrrolidine-2-carboxylate
SpectraBase Compound ID 2ebqOUOnSDj
InChI InChI=1S/C26H23Cl2N3O6/c1-37-26(32)25-22(17-9-13-20(28)14-10-17)24(31(35)36)23(18-5-3-2-4-6-18)30(25)21(15-29(33)34)16-7-11-19(27)12-8-16/h2-14,21-25H,15H2,1H3/t21-,22-,23+,24-,25+/m1/s1
InChIKey JIAFHQKMXQIAQN-RXFVIIJJSA-N
Mol Weight 544.39 g/mol
Molecular Formula C26H23Cl2N3O6
Exact Mass 543.096391 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Gr3aSGUBRDa
Name (2S,3S,4R,5S)-Methyl 3-(4-chlorophenyl)-1-[(S)-1-(4-chlorophenyl)-2-nitroethyl]-4-nitro-5-phenylpyrrolidine-2-carboxylate
Appearance White solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H23Cl2N3O6
InChI InChI=1S/C26H23Cl2N3O6/c1-37-26(32)25-22(17-9-13-20(28)14-10-17)24(31(35)36)23(18-5-3-2-4-6-18)30(25)21(15-29(33)34)16-7-11-19(27)12-8-16/h2-14,21-25H,15H2,1H3/t21-,22-,23+,24-,25+/m1/s1
InChIKey JIAFHQKMXQIAQN-RXFVIIJJSA-N
Instrument Name Shimadzu QP-5000
Ionization Type EI
Literature Reference DOI 10.1002/cctc.201902382
Molecular Weight 544.391 g/mol
Optical Rotation [a]D28 = 68.4 (c = 1, CHCl3)
Reported Formula C26H23Cl2N3O6
SMILES [C@]1(N([C@]([C@@]([C@]1(c1ccc(cc1)Cl)[H])([N+](=O)[O-])[H])(c1ccccc1)[H])[C@](C[N+]([O-])=O)(c1ccc(cc1)Cl)[H])(C(OC)=O)[H]
SPLASH splash10-014i-1942200000-e592c631a5a60a6303a8
Sample Comments 95% de, 98% ee
Source of Spectrum CCC-12-2019-10c
Wiley ID 1839868