| SpectraBase Compound ID | 6MVAjXBXrb1 |
|---|---|
| InChI | InChI=1S/C45H56N2O12/c1-22-14-13-15-23(2)44(55)47-35-30(21-46-20-29-16-11-10-12-17-29)39(52)32-33(40(35)53)38(51)27(6)42-34(32)43(54)45(8,59-42)57-19-18-31(56-9)24(3)41(58-28(7)48)26(5)37(50)25(4)36(22)49/h10-19,22,24-26,31,36-37,41,46,49-53H,20-21H2,1-9H3,(H,47,55)/b14-13+,19-18+,23-15-/t22-,24+,25-,26+,31-,36-,37+,41+,45-/m0/s1 |
| InChIKey | HHBUXHGNFGUEFR-BODOYRNASA-N |
| Mol Weight | 816.9 g/mol |
| Molecular Formula | C45H56N2O12 |
| Exact Mass | 816.383325 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1Gd2LN9YaAU |
|---|---|
| Name | Zwitterionic-form;solid-state |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 816.383325239 u |
| Formula | C45H56N2O12 |
| InChI | InChI=1S/C45H56N2O12/c1-22-14-13-15-23(2)44(55)47-35-30(21-46-20-29-16-11-10-12-17-29)39(52)32-33(40(35)53)38(51)27(6)42-34(32)43(54)45(8,59-42)57-19-18-31(56-9)24(3)41(58-28(7)48)26(5)37(50)25(4)36(22)49/h10-19,22,24-26,31,36-37,41,46,49-53H,20-21H2,1-9H3,(H,47,55)/b14-13+,19-18+,23-15-/t22-,24+,25-,26+,31-,36-,37+,41+,45-/m0/s1 |
| InChIKey | HHBUXHGNFGUEFR-BODOYRNASA-N |
| Molecular Weight | 816.945 g/mol |
| SMILES | C1(O)=C2C(=C(O)C=3C4=C(C(C)=C(O)C13)O[C@](C4=O)(C)O\C=C\[C@](OC)([C@@](C)([C@@](OC(=O)C)([C@](C)([C@](O)([C@@](C)([C@@](O)([C@@](C)(\C=C\C=C\(C)C(=O)N2)[H])[H])[H])[H])[H])[H])[H])[H])CNCC1=CC=CC=C1 |