| SpectraBase Compound ID | GordkXO3BR7 |
|---|---|
| InChI | InChI=1S/C55H80N8O12.F6P/c1-54(2,3)42-33-43(55(4,5)6)35-45(34-42)56-16-12-8-7-9-13-44-40-63(62-61-44)18-17-57-50(64)37-58-51(65)38-59-52(66)39-60-53(67)41-31-46-36-47(32-41)73-28-24-69-20-22-71-26-30-75-49-15-11-10-14-48(49)74-29-25-70-21-19-68-23-27-72-46;1-7(2,3,4,5)6/h10-11,14-15,31-36,40,56H,7-9,12-13,16-30,37-39H2,1-6H3,(H,57,64)(H,58,65)(H,59,66)(H,60,67);/q;-1/p+1 |
| InChIKey | PHASTNKZAFQKKQ-UHFFFAOYSA-O |
| Mol Weight | 1191.3 g/mol |
| Molecular Formula | C55H81F6N8O12P |
| Exact Mass | 1190.561576 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 51wwRgTKl1g |
|---|---|
| Name | PSEUDO-[1]-ROTAXANE |
| Compound Number | 12 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C55H81F6N8O12P |
| InChI | InChI=1S/C55H80N8O12.F6P/c1-54(2,3)42-33-43(55(4,5)6)35-45(34-42)56-16-12-8-7-9-13-44-40-63(62-61-44)18-17-57-50(64)37-58-51(65)38-59-52(66)39-60-53(67)41-31-46-36-47(32-41)73-28-24-69-20-22-71-26-30-75-49-15-11-10-14-48(49)74-29-25-70-21-19-68-23-27-72-46;1-7(2,3,4,5)6/h10-11,14-15,31-36,40,56H,7-9,12-13,16-30,37-39H2,1-6H3,(H,57,64)(H,58,65)(H,59,66)(H,60,67);/q;-1/p+1 |
| InChIKey | PHASTNKZAFQKKQ-UHFFFAOYSA-O |
| Literature Reference Author | C.CLAVEL,K.FOURNEL-MAROTTE,F.COUTROT |
| Literature Reference Citation | MOLECULES,18,11553(2013) |
| Literature Reference DOI | 10.3390/molecules180911553 |
| Molecular Weight | 1191.259 g/mol |
| Solvent | CD2Cl2 |
| Source File Reference | UWIR9548 |