![HEPTAKIS-[2,3-DI-O-ALLYL-6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-BETA-CYCLODEXTRIN](/api/spectrum/3atb5TpNt4C/structure.png?h=300&w=458 "HEPTAKIS-[2,3-DI-O-ALLYL-6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-BETA-CYCLODEXTRIN")
| SpectraBase Compound ID | HChtUzeAWfU |
|---|---|
| InChI | InChI=1S/C98H133F21O28S7/c1-15-29-120-71-64-57(43-148-50-92(99,100)101)134-85(78(71)127-36-22-8)142-65-58(44-149-51-93(102,103)104)136-87(80(129-38-24-10)72(65)121-30-16-2)144-67-60(46-151-53-95(108,109)110)138-89(82(131-40-26-12)74(67)123-32-18-4)146-69-62(48-153-55-97(114,115)116)140-91(84(133-42-28-14)76(69)125-34-20-6)147-70-63(49-154-56-98(117,118)119)139-90(83(132-41-27-13)77(70)126-35-21-7)145-68-61(47-152-54-96(111,112)113)137-88(81(130-39-25-11)75(68)124-33-19-5)143-66-59(45-150-52-94(105,106)107)135-86(141-64)79(128-37-23-9)73(66)122-31-17-3/h15-28,57-91H,1-14,29-56H2/t57-,58-,59+,60+,61-,62-,63+,64-,65-,66+,67+,68-,69-,70+,71+,72+,73-,74-,75+,76+,77-,78+,79+,80-,81-,82+,83+,84-,85-,86+,87-,88-,89+,90+,91-/m1/s1 |
| InChIKey | RAEFONNWNZJSJR-ACJLRMDLSA-N |
| Mol Weight | 2382.5 g/mol |
| Molecular Formula | C98H133F21O28S7 |
| Exact Mass | 2380.669303 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3atb5TpNt4C |
|---|---|
| Name | HEPTAKIS-[2,3-DI-O-ALLYL-6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-BETA-CYCLODEXTRIN |
| Compound Number | 4B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C98H133F21O28S7 |
| InChI | InChI=1S/C98H133F21O28S7/c1-15-29-120-71-64-57(43-148-50-92(99,100)101)134-85(78(71)127-36-22-8)142-65-58(44-149-51-93(102,103)104)136-87(80(129-38-24-10)72(65)121-30-16-2)144-67-60(46-151-53-95(108,109)110)138-89(82(131-40-26-12)74(67)123-32-18-4)146-69-62(48-153-55-97(114,115)116)140-91(84(133-42-28-14)76(69)125-34-20-6)147-70-63(49-154-56-98(117,118)119)139-90(83(132-41-27-13)77(70)126-35-21-7)145-68-61(47-152-54-96(111,112)113)137-88(81(130-39-25-11)75(68)124-33-19-5)143-66-59(45-150-52-94(105,106)107)135-86(141-64)79(128-37-23-9)73(66)122-31-17-3/h15-28,57-91H,1-14,29-56H2/t57-,58-,59+,60+,61-,62-,63+,64-,65-,66+,67+,68-,69-,70+,71+,72+,73-,74-,75+,76+,77-,78+,79+,80-,81-,82+,83+,84-,85-,86+,87-,88-,89+,90+,91-/m1/s1 |
| InChIKey | RAEFONNWNZJSJR-ACJLRMDLSA-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 | 2382.504 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWBT20674 |