| SpectraBase Compound ID | J4COedp1Rzt |
|---|---|
| InChI | InChI=1S/C34H32N6O8.Fe/c1-17-21(5-7-33(41)42)31-16-32-22(6-8-34(43)44)18(2)27(38-32)14-30-24(10-12-40(47)48)20(4)28(37-30)15-29-23(9-11-39(45)46)19(3)26(35-29)13-25(17)36-31;/h9-16H,5-8H2,1-4H3,(H4,35,36,37,38,41,42,43,44);/q;+2/p-2/b11-9+,12-10+,25-13-,26-13-,27-14-,28-15-,29-15-,30-14-,31-16-,32-16-; |
| InChIKey | MAUJZJGHXREHSD-NJHVFAQUSA-L |
| Mol Weight | 706.5 g/mol |
| Molecular Formula | C34H30FeN6O8 |
| Exact Mass | 706.147448 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2dFGA8tRsXy |
|---|---|
| Name | 7,12-bis(2'-Nitrovinyl)-modified heme |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 706.147447942 u |
| Formula | C34H30FeN6O8 |
| InChI | InChI=1S/C34H32N6O8.Fe/c1-17-21(5-7-33(41)42)31-16-32-22(6-8-34(43)44)18(2)27(38-32)14-30-24(10-12-40(47)48)20(4)28(37-30)15-29-23(9-11-39(45)46)19(3)26(35-29)13-25(17)36-31;/h9-16H,5-8H2,1-4H3,(H4,35,36,37,38,41,42,43,44);/q;+2/p-2/b11-9+,12-10+,25-13-,26-13-,27-14-,28-15-,29-15-,30-14-,31-16-,32-16-; |
| InChIKey | MAUJZJGHXREHSD-NJHVFAQUSA-L |
| Molecular Weight | 706.493 g/mol |
| SMILES | C=12N3C(C(=C2CCC(=O)O)C)=CC2=NC(=CC=4N([Fe]3)C(C=C3N=C(C1)C(=C3C)CCC(=O)O)=C(C)C4\C=C\N(=O)=O)C(=C2\C=C\N(=O)=O)C |