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(1S,5R)-N,N-Dibenzyl-3-((E)-1,1-dichloro-3-(1-((2-chlorothiazol-5-yl)methyl)imidazolidin-2-ylidene)-3-nitroprop-1-en-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine

View entire compound with spectra: 1 MS (GC)

(1S,5R)-N,N-Dibenzyl-3-((E)-1,1-dichloro-3-(1-((2-chlorothiazol-5-yl)methyl)imidazolidin-2-ylidene)-3-nitroprop-1-en-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine
SpectraBase Compound ID Lbpbttv2cHZ
InChI InChI=1S/C29H29Cl3N6O2S/c30-27(31)25(26(38(39)40)28-33-11-12-35(28)16-21-13-34-29(32)41-21)37-17-22-23(18-37)24(22)36(14-19-7-3-1-4-8-19)15-20-9-5-2-6-10-20/h1-10,13,22-24,33H,11-12,14-18H2/b28-26+/t22-,23+,24+
InChIKey SRJFDIPCVMMCPP-NIISRMPPSA-N
Mol Weight 632.01 g/mol
Molecular Formula C29H29Cl3N6O2S
Exact Mass 630.113828 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JkLxO2GbWl8
Name (1S,5R)-N,N-Dibenzyl-3-((E)-1,1-dichloro-3-(1-((2-chlorothiazol-5-yl)methyl)imidazolidin-2-ylidene)-3-nitroprop-1-en-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H29Cl3N6O2S
InChI InChI=1S/C29H29Cl3N6O2S/c30-27(31)25(26(38(39)40)28-33-11-12-35(28)16-21-13-34-29(32)41-21)37-17-22-23(18-37)24(22)36(14-19-7-3-1-4-8-19)15-20-9-5-2-6-10-20/h1-10,13,22-24,33H,11-12,14-18H2/b28-26+/t22-,23+,24+
InChIKey SRJFDIPCVMMCPP-NIISRMPPSA-N
Instrument Name Hewlett Packard MS 5989B
Ionization Type EI
Literature Reference DOI 10.3762/bjoc.8.69
Molecular Weight 632.010 g/mol
Reported Formula C29H29Cl3N6O2S
SMILES N1\C(N(CC1)Cc1cnc(s1)Cl)=C\(C(N1C[C@@]2([C@](N(Cc3ccccc3)Cc3ccccc3)([C@@]2(C1)[H])[H])[H])=C(Cl)Cl)[N+](=O)[O-]
SPLASH splash10-0002-0900000000-a1b252cd82e9ee984cd9
Source of Spectrum BJO-8-SM4-12
Wiley ID 1867393