| SpectraBase Compound ID | AQmTa1RvGCk |
|---|---|
| InChI | InChI=1S/C48H52N4O16.Ni/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-34-27(11-15-43(55)63-3)31(19-47(59)67-7)39(51-34)24-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)23-35-26(10-14-42(54)62-2)30(18-46(58)66-6)38(50-35)21-33(25)49-37;/h21-24H,9-20H2,1-8H3;/q-2;+2/b33-21-,34-22-,35-23-,36-24-,37-22-,38-21-,39-24-,40-23-; |
| InChIKey | MKVUMHNPDIEPFD-YNHFAQIQSA-N |
| Mol Weight | 999.6 g/mol |
| Molecular Formula | C48H52N4NiO16 |
| Exact Mass | 998.273174 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 9wFZnB8c8Ve |
|---|---|
| Name | Nickel(ii) uroporphyrin I permethylester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 998.273173594 u |
| Formula | C48H52N4NiO16 |
| InChI | InChI=1S/C48H52N4O16.Ni/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-34-27(11-15-43(55)63-3)31(19-47(59)67-7)39(51-34)24-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)23-35-26(10-14-42(54)62-2)30(18-46(58)66-6)38(50-35)21-33(25)49-37;/h21-24H,9-20H2,1-8H3;/q-2;+2/b33-21-,34-22-,35-23-,36-24-,37-22-,38-21-,39-24-,40-23-; |
| InChIKey | MKVUMHNPDIEPFD-YNHFAQIQSA-N |
| Molecular Weight | 999.649 g/mol |
| SMILES | C=12N3C(C(=C2CC(=O)OC)CCC(=O)OC)=CC2=NC(=CC=4N([Ni]3)C(=C(CCC(=O)OC)C4CC(=O)OC)C=C3N=C(C1)C(=C3CC(=O)OC)CCC(=O)OC)C(=C2CC(=O)OC)CCC(=O)OC |