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HEXAKIS-[2,3-DI-O-ALLYL-6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-ALPHA-CYCLODEXTRIN
SpectraBase Compound ID EMynm4kmplv
InChI InChI=1S/C84H114F18O24S6/c1-13-25-103-61-55-49(37-127-43-79(85,86)87)115-73(67(61)109-31-19-7)122-56-50(38-128-44-80(88,89)90)117-75(69(111-33-21-9)62(56)104-26-14-2)124-58-52(40-130-46-82(94,95)96)119-77(71(113-35-23-11)64(58)106-28-16-4)126-60-54(42-132-48-84(100,101)102)120-78(72(114-36-24-12)66(60)108-30-18-6)125-59-53(41-131-47-83(97,98)99)118-76(70(112-34-22-10)65(59)107-29-17-5)123-57-51(39-129-45-81(91,92)93)116-74(121-55)68(110-32-20-8)63(57)105-27-15-3/h13-24,49-78H,1-12,25-48H2/t49-,50-,51-,52+,53+,54+,55-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76+,77+,78+
InChIKey YIOQURFODUKEFB-QEUKYILQSA-N
Mol Weight 2042.1 g/mol
Molecular Formula C84H114F18O24S6
Exact Mass 2040.573689 g/mol

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HcbvoKTCpdM
Name HEXAKIS-[2,3-DI-O-ALLYL-6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-ALPHA-CYCLODEXTRIN
Compound Number 4A
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C84H114F18O24S6
InChI InChI=1S/C84H114F18O24S6/c1-13-25-103-61-55-49(37-127-43-79(85,86)87)115-73(67(61)109-31-19-7)122-56-50(38-128-44-80(88,89)90)117-75(69(111-33-21-9)62(56)104-26-14-2)124-58-52(40-130-46-82(94,95)96)119-77(71(113-35-23-11)64(58)106-28-16-4)126-60-54(42-132-48-84(100,101)102)120-78(72(114-36-24-12)66(60)108-30-18-6)125-59-53(41-131-47-83(97,98)99)118-76(70(112-34-22-10)65(59)107-29-17-5)123-57-51(39-129-45-81(91,92)93)116-74(121-55)68(110-32-20-8)63(57)105-27-15-3/h13-24,49-78H,1-12,25-48H2/t49-,50-,51-,52+,53+,54+,55-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76+,77+,78+
InChIKey YIOQURFODUKEFB-QEUKYILQSA-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 UWBT20673