| SpectraBase Compound ID | Bnmu1P5FXgW |
|---|---|
| InChI | InChI=1S/C45H55ClN2O12/c1-21-12-10-13-22(2)44(56)48-35-30(20-47-19-28-14-11-15-29(46)18-28)39(53)32-33(40(35)54)38(52)26(6)42-34(32)43(55)45(8,60-42)58-17-16-31(57-9)23(3)41(59-27(7)49)25(5)37(51)24(4)36(21)50/h10-18,21,23-25,31,36-37,41,47,50-54H,19-20H2,1-9H3,(H,48,56)/b12-10+,17-16+,22-13-/t21-,23+,24-,25+,31-,36-,37+,41+,45-/m0/s1 |
| InChIKey | OQAPWVMGSGLNGK-SKMBBZRJSA-N |
| Mol Weight | 851.4 g/mol |
| Molecular Formula | C45H55ClN2O12 |
| Exact Mass | 850.344353 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HWawPDT13xy |
|---|---|
| Name | Zwitterionic-form;solid-state |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 850.344352907 u |
| Formula | C45H55ClN2O12 |
| InChI | InChI=1S/C45H55ClN2O12/c1-21-12-10-13-22(2)44(56)48-35-30(20-47-19-28-14-11-15-29(46)18-28)39(53)32-33(40(35)54)38(52)26(6)42-34(32)43(55)45(8,60-42)58-17-16-31(57-9)23(3)41(59-27(7)49)25(5)37(51)24(4)36(21)50/h10-18,21,23-25,31,36-37,41,47,50-54H,19-20H2,1-9H3,(H,48,56)/b12-10+,17-16+,22-13-/t21-,23+,24-,25+,31-,36-,37+,41+,45-/m0/s1 |
| InChIKey | OQAPWVMGSGLNGK-SKMBBZRJSA-N |
| Molecular Weight | 851.390 g/mol |
| SMILES | [C@@]1(\C=C\O[C@]2(OC3=C(C4=C(C(=C(NC(\C(=C/C=C/[C@@]([C@@]([C@@]([C@]([C@]([C@@]([C@@]1(C)[H])(OC(=O)C)[H])(C)[H])(O)[H])(C)[H])(O)[H])(C)[H])C)=O)C(=C4O)CNCC1=CC(Cl)=CC=C1)O)C(=C3C)O)C2=O)C)(OC)[H] |