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5-Azaprotoporphyrin 9 dimethyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

5-Azaprotoporphyrin 9 dimethyl ester
SpectraBase Compound ID 48qkNtSpM4V
InChI InChI=1S/C35H37N5O4/c1-9-22-21(6)34-39-29(22)16-27-20(5)25(12-14-33(42)44-8)31(37-27)17-30-24(11-13-32(41)43-7)19(4)26(36-30)15-28-18(3)23(10-2)35(38-28)40-34/h9-10,15-17,37H,1-2,11-14H2,3-8H3,(H,38,39,40)
InChIKey RJTGKKZGUVYOKM-UHFFFAOYSA-N
Mol Weight 591.7 g/mol
Molecular Formula C35H37N5O4
Exact Mass 591.284555 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID J2u09m2ZUqW
Name 5-Azaprotoporphyrin 9 dimethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 591.284554687 u
Formula C35H37N5O4
InChI InChI=1S/C35H37N5O4/c1-9-22-21(6)34-39-29(22)16-27-20(5)25(12-14-33(42)44-8)31(37-27)17-30-24(11-13-32(41)43-7)19(4)26(36-30)15-28-18(3)23(10-2)35(38-28)40-34/h9-10,15-17,37H,1-2,11-14H2,3-8H3,(H,38,39,40)
InChIKey RJTGKKZGUVYOKM-UHFFFAOYSA-N
Molecular Weight 591.712 g/mol
SMILES C1=2N=C3NC(=CC4=NC(=CC=5NC(C=C(N2)C(=C1C)C=C)=C(C5CCC(=O)OC)C)C(=C4C)CCC(=O)OC)C(=C3C=C)C