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3,6,9,17,21,25-HEXATOSYL-3,6,9,17,21,25,31,32-OCTAAZA-TRICYCLO-[25.3.1.1(1,15)]-DOTRIACONTA-1(31),11(3),12,14,27,29-HEXAENE
SpectraBase Compound ID CkTkq4jL139
InChI InChI=1S/C66H76N8O12S6/c1-51-15-27-61(28-16-51)87(75,76)69-39-9-41-71(89(79,80)63-31-19-53(3)20-32-63)47-57-11-7-13-59(67-57)49-73(91(83,84)65-35-23-55(5)24-36-65)45-43-70(88(77,78)62-29-17-52(2)18-30-62)44-46-74(92(85,86)66-37-25-56(6)26-38-66)50-60-14-8-12-58(68-60)48-72(42-10-40-69)90(81,82)64-33-21-54(4)22-34-64/h7-8,11-38H,9-10,39-50H2,1-6H3
InChIKey VNAFJFKAIIQCCC-UHFFFAOYSA-N
Mol Weight 1365.7 g/mol
Molecular Formula C66H76N8O12S6
Exact Mass 1364.390697 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ANmCYMyBP9Q
Name 3,6,9,17,21,25-HEXATOSYL-3,6,9,17,21,25,31,32-OCTAAZA-TRICYCLO-[25.3.1.1(1,15)]-DOTRIACONTA-1(31),11(3),12,14,27,29-HEXAENE
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C66H76N8O12S6
InChI InChI=1S/C66H76N8O12S6/c1-51-15-27-61(28-16-51)87(75,76)69-39-9-41-71(89(79,80)63-31-19-53(3)20-32-63)47-57-11-7-13-59(67-57)49-73(91(83,84)65-35-23-55(5)24-36-65)45-43-70(88(77,78)62-29-17-52(2)18-30-62)44-46-74(92(85,86)66-37-25-56(6)26-38-66)50-60-14-8-12-58(68-60)48-72(42-10-40-69)90(81,82)64-33-21-54(4)22-34-64/h7-8,11-38H,9-10,39-50H2,1-6H3
InChIKey VNAFJFKAIIQCCC-UHFFFAOYSA-N
Literature Reference Author M.W.HOSSEINI,J.COMARMOND,J.M.LEHN
Literature Reference Citation HELV.CHIM.ACTA,72,1066(1989)
Literature Reference DOI 10.1002/hlca.19890720525
Molecular Weight 1365.736 g/mol
Solvent CDCl3
Source File Reference UWCS12583