![HEPTAKIS-[2-O-ALLYL-6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-BETA-CYCLODEXTRIN](/api/spectrum/5LbOixHY3WN/structure.png?h=300&w=458 "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 |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5LbOixHY3WN |
|---|---|
| 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 |
| Molecular Weight | 2102.050 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWBT20675 |