![HEXAKIS-[2,3-DI-O-ALLYL-6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-ALPHA-CYCLODEXTRIN](/api/spectrum/KuJ7T4hlcAr/structure.png?h=300&w=458 "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 |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KuJ7T4hlcAr |
|---|---|
| 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 |
| Molecular Weight | 2042.146 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWBT20673 |