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benzoic acid [(2R,3R,4R,5R)-4,5-bis(benzoyloxy)-2-[5-[2-(1,3-diketoisoindolin-2-yl)ethyl]-2,4-diketo-pyrimidin-1-yl]tetrahydropyran-3-yl] ester

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benzoic acid [(2R,3R,4R,5R)-4,5-bis(benzoyloxy)-2-[5-[2-(1,3-diketoisoindolin-2-yl)ethyl]-2,4-diketo-pyrimidin-1-yl]tetrahydropyran-3-yl] ester
SpectraBase Compound ID IQcFX98KHUp
InChI InChI=1S/C40H31N3O11/c44-33-27(20-21-42-34(45)28-18-10-11-19-29(28)35(42)46)22-43(40(50)41-33)36-32(54-39(49)26-16-8-3-9-17-26)31(53-38(48)25-14-6-2-7-15-25)30(23-51-36)52-37(47)24-12-4-1-5-13-24/h1-19,22,30-32,36H,20-21,23H2,(H,41,44,50)/t30-,31-,32-,36-/m1/s1
InChIKey CNWPNQFMEOFNOV-GOLATDCPSA-N
Mol Weight 729.7 g/mol
Molecular Formula C40H31N3O11
Exact Mass 729.195859 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JXEn1sqvN7l
Name benzoic acid [(2R,3R,4R,5R)-4,5-bis(benzoyloxy)-2-[5-[2-(1,3-diketoisoindolin-2-yl)ethyl]-2,4-diketo-pyrimidin-1-yl]tetrahydropyran-3-yl] ester
Compound Number 1683
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C40H31N3O11
InChI InChI=1S/C40H31N3O11/c44-33-27(20-21-42-34(45)28-18-10-11-19-29(28)35(42)46)22-43(40(50)41-33)36-32(54-39(49)26-16-8-3-9-17-26)31(53-38(48)25-14-6-2-7-15-25)30(23-51-36)52-37(47)24-12-4-1-5-13-24/h1-19,22,30-32,36H,20-21,23H2,(H,41,44,50)/t30-,31-,32-,36-/m1/s1
InChIKey CNWPNQFMEOFNOV-GOLATDCPSA-N
Literature Reference Author W.ROBIEN
Literature Reference Citation W.ROBIEN,PRIVATE_COMMUNICATION
Molecular Weight 729.700 g/mol
Sample ID 2318
Solvent CDCl3