| SpectraBase Compound ID | GxUeMIiDYv9 |
|---|---|
| InChI | InChI=1S/C62H86N8O12.2F6P/c1-61(2,3)49-38-50(62(4,5)6)40-51(39-49)63-21-15-8-7-12-18-52-46-69(68-70(52)45-47-16-10-9-11-17-47)23-22-64-57(71)42-65-58(72)43-66-59(73)44-67-60(74)48-36-53-41-54(37-48)80-33-29-76-25-27-78-31-35-82-56-20-14-13-19-55(56)81-34-30-77-26-24-75-28-32-79-53;2*1-7(2,3,4,5)6/h9-11,13-14,16-17,19-20,36-41,46,63H,7-8,12,15,18,21-35,42-45H2,1-6H3,(H3-,64,65,66,67,71,72,73,74);;/q;2*-1/p+2 |
| InChIKey | BWDXHLQEWKSVSO-UHFFFAOYSA-P |
| Mol Weight | 1427.35836196 g/mol |
| Molecular Formula | C62H88F12N8O12P2 |
| Exact Mass | 1426.580532 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Dv3SXKRFBwT |
|---|---|
| Name | [1]-ROTAXANE |
| Compound Number | 13 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C62H88F12N8O12P2 |
| InChI | InChI=1S/C62H86N8O12.2F6P/c1-61(2,3)49-38-50(62(4,5)6)40-51(39-49)63-21-15-8-7-12-18-52-46-69(68-70(52)45-47-16-10-9-11-17-47)23-22-64-57(71)42-65-58(72)43-66-59(73)44-67-60(74)48-36-53-41-54(37-48)80-33-29-76-25-27-78-31-35-82-56-20-14-13-19-55(56)81-34-30-77-26-24-75-28-32-79-53;2*1-7(2,3,4,5)6/h9-11,13-14,16-17,19-20,36-41,46,63H,7-8,12,15,18,21-35,42-45H2,1-6H3,(H3-,64,65,66,67,71,72,73,74);;/q;2*-1/p+2 |
| InChIKey | BWDXHLQEWKSVSO-UHFFFAOYSA-P |
| 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 | 1427.355 g/mol |
| Solvent | CD2Cl2 |
| Source File Reference | UWIR9549 |