![Dimethyl 3,8-bis[(trans)-3'-dimethylamino-1'-propen]-(deuterio)porphyrin-dicarboxylate](/api/spectrum/2eUEXvODi7b/structure.png?h=300&w=458 "Dimethyl 3,8-bis[(trans)-3'-dimethylamino-1'-propen]-(deuterio)porphyrin-dicarboxylate")
| SpectraBase Compound ID | 7ZRPK6FSkTW |
|---|---|
| InChI | InChI=1S/C42H52N6O4/c1-25-29(13-11-19-47(5)6)37-22-35-26(2)30(14-12-20-48(7)8)38(45-35)23-36-28(4)32(16-18-42(50)52-10)40(46-36)24-39-31(15-17-41(49)51-9)27(3)34(44-39)21-33(25)43-37/h11-14,21-24,43,46H,15-20H2,1-10H3/b13-11+,14-12+,33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-/i/hD |
| InChIKey | SKHODFCJHHLMII-PYRFRHQYSA-N |
| Mol Weight | 705.9 g/mol |
| Molecular Formula | C42H51DN6O4 |
| Exact Mass | 705.411281 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2eUEXvODi7b |
|---|---|
| Name | Dimethyl 3,8-bis[(trans)-3'-dimethylamino-1'-propen]-(deuterio)porphyrin-dicarboxylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 705.411280920 u |
| Formula | C42H51DN6O4 |
| InChI | InChI=1S/C42H52N6O4/c1-25-29(13-11-19-47(5)6)37-22-35-26(2)30(14-12-20-48(7)8)38(45-35)23-36-28(4)32(16-18-42(50)52-10)40(46-36)24-39-31(15-17-41(49)51-9)27(3)34(44-39)21-33(25)43-37/h11-14,21-24,43,46H,15-20H2,1-10H3/b13-11+,14-12+,33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-/i/hD |
| InChIKey | SKHODFCJHHLMII-PYRFRHQYSA-N |
| Molecular Weight | 705.922 g/mol |
| SMILES | C=12N(C(C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4\C=C\CN(C)C)C)C(=C3\C=C\CN(C)C)C)=C(C1CCC(=O)OC)C)[D] |