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2-Nitro-1,N-ditritylhistidine methyl ester

View entire compound with spectra: 1 NMR

2-Nitro-1,N-ditritylhistidine methyl ester
SpectraBase Compound ID KsrNQ9e76k3
InChI InChI=1S/C45H38N4O4/c1-53-42(50)41(47-44(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36)32-40-33-48(43(46-40)49(51)52)45(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39/h2-31,33,41,47H,32H2,1H3
InChIKey OBYNVSPRXMBWSH-UHFFFAOYSA-N
Mol Weight 698.8 g/mol
Molecular Formula C45H38N4O4
Exact Mass 698.289306 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID E4z8Ytkm9Jz
Name 2-Nitro-1,N-ditritylhistidine methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 698.289305716 u
Formula C45H38N4O4
InChI InChI=1S/C45H38N4O4/c1-53-42(50)41(47-44(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36)32-40-33-48(43(46-40)49(51)52)45(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39/h2-31,33,41,47H,32H2,1H3
InChIKey OBYNVSPRXMBWSH-UHFFFAOYSA-N
SMILES C1=CC=CC=C1C(C=1C=CC=CC1)(C1=CC=CC=C1)N1C=C(CC(NC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)OC)N=C1N(=O)=O