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4-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-ylmethyl)-dibenzo-18-crown-6
SpectraBase Compound ID 3ZQOw8P9SWI
InChI InChI=1S/C28H32N4O8/c1-30-26-25(27(33)31(2)28(30)34)32(19-29-26)18-20-7-8-23-24(17-20)40-16-12-36-10-14-38-22-6-4-3-5-21(22)37-13-9-35-11-15-39-23/h3-8,17,19H,9-16,18H2,1-2H3
InChIKey XPHIXGBFIUFZBP-UHFFFAOYSA-N
Mol Weight 552.6 g/mol
Molecular Formula C28H32N4O8
Exact Mass 552.222014 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Gll2kd7jY6H
Name 4-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-ylmethyl)-dibenzo-18-crown-6
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 552.222013998 u
Formula C28H32N4O8
InChI InChI=1S/C28H32N4O8/c1-30-26-25(27(33)31(2)28(30)34)32(19-29-26)18-20-7-8-23-24(17-20)40-16-12-36-10-14-38-22-6-4-3-5-21(22)37-13-9-35-11-15-39-23/h3-8,17,19H,9-16,18H2,1-2H3
InChIKey XPHIXGBFIUFZBP-UHFFFAOYSA-N
Molecular Weight 552.584 g/mol
SMILES C12=C(C(N(C(N2C)=O)C)=O)N(CC2=CC=3OCCOCCOC=4C(OCCOCCOC3C=C2)=CC=CC4)C=N1