![OCTAKIS-[6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-GAMMA-CYCLODEXTRIN](/api/spectrum/Qoh0TvuxMS/structure.png?h=300&w=458 "OCTAKIS-[6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-GAMMA-CYCLODEXTRIN")
| SpectraBase Compound ID | GUJz4yGaflC |
|---|---|
| InChI | InChI=1S/C64H88F24O32S8/c65-57(66,67)9-121-1-17-41-25(89)33(97)49(105-17)114-42-18(2-122-10-58(68,69)70)107-51(35(99)27(42)91)116-44-20(4-124-12-60(74,75)76)109-53(37(101)29(44)93)118-46-22(6-126-14-62(80,81)82)111-55(39(103)31(46)95)120-48-24(8-128-16-64(86,87)88)112-56(40(104)32(48)96)119-47-23(7-127-15-63(83,84)85)110-54(38(102)30(47)94)117-45-21(5-125-13-61(77,78)79)108-52(36(100)28(45)92)115-43-19(3-123-11-59(71,72)73)106-50(113-41)34(98)26(43)90/h17-56,89-104H,1-16H2/t17-,18-,19-,20+,21+,22+,23-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54-,55+,56-/m1/s1 |
| InChIKey | WWSRQIVPEMMLFQ-YSPNBASRSA-N |
| Mol Weight | 2081.8 g/mol |
| Molecular Formula | C64H88F24O32S8 |
| Exact Mass | 2080.264116 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Qoh0TvuxMS |
|---|---|
| Name | OCTAKIS-[6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-GAMMA-CYCLODEXTRIN |
| Compound Number | 3C |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C64H88F24O32S8 |
| InChI | InChI=1S/C64H88F24O32S8/c65-57(66,67)9-121-1-17-41-25(89)33(97)49(105-17)114-42-18(2-122-10-58(68,69)70)107-51(35(99)27(42)91)116-44-20(4-124-12-60(74,75)76)109-53(37(101)29(44)93)118-46-22(6-126-14-62(80,81)82)111-55(39(103)31(46)95)120-48-24(8-128-16-64(86,87)88)112-56(40(104)32(48)96)119-47-23(7-127-15-63(83,84)85)110-54(38(102)30(47)94)117-45-21(5-125-13-61(77,78)79)108-52(36(100)28(45)92)115-43-19(3-123-11-59(71,72)73)106-50(113-41)34(98)26(43)90/h17-56,89-104H,1-16H2/t17-,18-,19-,20+,21+,22+,23-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54-,55+,56-/m1/s1 |
| InChIKey | WWSRQIVPEMMLFQ-YSPNBASRSA-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 | 2081.825 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWBT20672 |