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C-(CARBOMETHOXYMETHYL)-CALIX-[4]-RESORCINARENE,FLATTENED-CONE-ISOMER
SpectraBase Compound ID G0v84jwQEaY
InChI InChI=1S/C48H56O16/c1-53-25-13-35-28(20-46(51)63-11)33-16-31(39(56-4)23-41(33)58-6)26(18-44(49)61-9)29-15-30(38(55-3)22-37(29)54-2)27(19-45(50)62-10)32-17-34(42(59-7)24-40(32)57-5)36(21-47(52)64-12)48(35)43(14-25)60-8/h13-17,22-24,26-28,36H,18-21H2,1-12H3/t26-,27+,28-,36+/m1/s1
InChIKey WUGKQGDHTAGCBN-MZDQXCLHSA-N
Mol Weight 889.0 g/mol
Molecular Formula C48H56O16
Exact Mass 888.356836 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LRMKcPppPMf
Name C-(CARBOMETHOXYMETHYL)-CALIX-[4]-RESORCINARENE,FLATTENED-CONE-ISOMER
CAS Registry Number 140111-46-2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C48H56O16
InChI InChI=1S/C48H56O16/c1-53-25-13-35-28(20-46(51)63-11)33-16-31(39(56-4)23-41(33)58-6)26(18-44(49)61-9)29-15-30(38(55-3)22-37(29)54-2)27(19-45(50)62-10)32-17-34(42(59-7)24-40(32)57-5)36(21-47(52)64-12)48(35)43(14-25)60-8/h13-17,22-24,26-28,36H,18-21H2,1-12H3/t26-,27+,28-,36+/m1/s1
InChIKey WUGKQGDHTAGCBN-MZDQXCLHSA-N
Literature Reference Author B.BOTTA,P.IACOMACCI,C.DIGIOVANNI,G.D.MONACHE,E.GACS-BAITZ,M. BOTTA,A.TAFI,F.COREL
Literature Reference Citation J.ORG.CHEM.,57,3259(1992)
Literature Reference DOI 10.1021/jo00038a001
Molecular Weight 888.963 g/mol
Solvent CDCl3
Source File Reference UWCS1005