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HEPTAKIS-[2-O-ALLYL-6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-BETA-CYCLODEXTRIN
SpectraBase Compound ID I7EtVZRvsdP
InChI InChI=1S/C77H105F21O28S7/c1-8-15-106-57-43(99)50-36(22-127-29-71(78,79)80)113-64(57)120-51-37(23-128-30-72(81,82)83)114-66(58(44(51)100)107-16-9-2)122-53-39(25-130-32-74(87,88)89)116-68(60(46(53)102)109-18-11-4)124-55-41(27-132-34-76(93,94)95)118-70(62(48(55)104)111-20-13-6)126-56-42(28-133-35-77(96,97)98)119-69(63(49(56)105)112-21-14-7)125-54-40(26-131-33-75(90,91)92)117-67(61(47(54)103)110-19-12-5)123-52-38(24-129-31-73(84,85)86)115-65(121-50)59(45(52)101)108-17-10-3/h8-14,36-70,99-105H,1-7,15-35H2/t36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69+,70-/m1/s1
InChIKey QGKXVKIWMUUPNS-UDNLIRHOSA-N
Mol Weight 2102.0 g/mol
Molecular Formula C77H105F21O28S7
Exact Mass 2100.450202 g/mol

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AlGuKlzuKrI
Name HEPTAKIS-[2-O-ALLYL-6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-BETA-CYCLODEXTRIN
Compound Number 5B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C77H105F21O28S7
InChI InChI=1S/C77H105F21O28S7/c1-8-15-106-57-43(99)50-36(22-127-29-71(78,79)80)113-64(57)120-51-37(23-128-30-72(81,82)83)114-66(58(44(51)100)107-16-9-2)122-53-39(25-130-32-74(87,88)89)116-68(60(46(53)102)109-18-11-4)124-55-41(27-132-34-76(93,94)95)118-70(62(48(55)104)111-20-13-6)126-56-42(28-133-35-77(96,97)98)119-69(63(49(56)105)112-21-14-7)125-54-40(26-131-33-75(90,91)92)117-67(61(47(54)103)110-19-12-5)123-52-38(24-129-31-73(84,85)86)115-65(121-50)59(45(52)101)108-17-10-3/h8-14,36-70,99-105H,1-7,15-35H2/t36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69+,70-/m1/s1
InChIKey QGKXVKIWMUUPNS-UDNLIRHOSA-N
Literature Reference Author M.M.BECKER,Z.ZENG,B.J.RAVOO
Literature Reference Citation EUR.J.ORG.CHEM.,2013,6831(2013)
Literature Reference DOI 10.1002/ejoc.201300880
Solvent CDCl3
Source File Reference UWBT20675