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Indomethacin, tridecyl ester

View entire compound with spectra: 1 NMR

Indomethacin, tridecyl ester
SpectraBase Compound ID A1bL27v5wpY
InChI InChI=1S/C32H42ClNO4/c1-4-5-6-7-8-9-10-11-12-13-14-21-38-31(35)23-28-24(2)34(30-20-19-27(37-3)22-29(28)30)32(36)25-15-17-26(33)18-16-25/h15-20,22H,4-14,21,23H2,1-3H3
InChIKey QSPDSTRJOZSNPK-UHFFFAOYSA-N
Mol Weight 540.1 g/mol
Molecular Formula C32H42ClNO4
Exact Mass 539.280237 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1F4uayA9Tkz
Name Indomethacin, tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 539.280236532 u
Formula C32H42ClNO4
InChI InChI=1S/C32H42ClNO4/c1-4-5-6-7-8-9-10-11-12-13-14-21-38-31(35)23-28-24(2)34(30-20-19-27(37-3)22-29(28)30)32(36)25-15-17-26(33)18-16-25/h15-20,22H,4-14,21,23H2,1-3H3
InChIKey QSPDSTRJOZSNPK-UHFFFAOYSA-N
Molecular Weight 540.144 g/mol
SMILES C1=CC2=C(C=C1OC)C(CC(=O)OCCCCCCCCCCCCC)=C(N2C(=O)C1=CC=C(C=C1)Cl)C