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2,6-Bis(4-ethynyltoluene)-4-nitro-N-(butyryl-4-{7-oxy-4-methylcomarin ester})aniline

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2,6-Bis(4-ethynyltoluene)-4-nitro-N-(butyryl-4-{7-oxy-4-methylcomarin ester})aniline
SpectraBase Compound ID K7E9LJ1I4BD
InChI InChI=1S/C38H28N2O7/c1-24-4-8-27(9-5-24)12-14-29-21-31(40(44)45)22-30(15-13-28-10-6-25(2)7-11-28)38(29)39-35(41)18-19-36(42)46-32-16-17-33-26(3)20-37(43)47-34(33)23-32/h4-11,16-17,20-23H,18-19H2,1-3H3,(H,39,41)
InChIKey ICPMRCYJJJRAAE-UHFFFAOYSA-N
Mol Weight 624.6 g/mol
Molecular Formula C38H28N2O7
Exact Mass 624.189651 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5mGzxZ41bPp
Name 2,6-bis(4-Ethynyltoluene)-4-nitro-N-(butyryl-4-{7-oxy-4-methylcomarin ester})aniline
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 624.189651243 u
Formula C38H28N2O7
InChI InChI=1S/C38H28N2O7/c1-24-4-8-27(9-5-24)12-14-29-21-31(40(44)45)22-30(15-13-28-10-6-25(2)7-11-28)38(29)39-35(41)18-19-36(42)46-32-16-17-33-26(3)20-37(43)47-34(33)23-32/h4-11,16-17,20-23H,18-19H2,1-3H3,(H,39,41)
InChIKey ICPMRCYJJJRAAE-UHFFFAOYSA-N
Molecular Weight 624.649 g/mol
SMILES C=1(N(=O)=O)C=C(C#CC2=CC=C(C=C2)C)C(=C(C#CC2=CC=C(C=C2)C)C1)NC(=O)CCC(OC=1C=C2OC(=O)C=C(C2=CC1)C)=O