![HEPTAKIS-[6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-BETA-CYCLODEXTRIN](/api/spectrum/BjCGJINdgUm/structure.png?h=300&w=458 "HEPTAKIS-[6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-BETA-CYCLODEXTRIN")
| SpectraBase Compound ID | A1dz0Gm925L |
|---|---|
| InChI | InChI=1S/C56H77F21O28S7/c57-50(58,59)8-106-1-15-36-22(78)29(85)43(92-15)100-37-16(2-107-9-51(60,61)62)94-45(31(87)24(37)80)102-39-18(4-109-11-53(66,67)68)96-47(33(89)26(39)82)104-41-20(6-111-13-55(72,73)74)98-49(35(91)28(41)84)105-42-21(7-112-14-56(75,76)77)97-48(34(90)27(42)83)103-40-19(5-110-12-54(69,70)71)95-46(32(88)25(40)81)101-38-17(3-108-10-52(63,64)65)93-44(99-36)30(86)23(38)79/h15-49,78-91H,1-14H2/t15-,16-,17-,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-/m1/s1 |
| InChIKey | WDFZQUDKWGIMRS-CYVHJMKYSA-N |
| Mol Weight | 1821.6 g/mol |
| Molecular Formula | C56H77F21O28S7 |
| Exact Mass | 1820.231101 g/mol |
19F Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BjCGJINdgUm |
|---|---|
| Name | HEPTAKIS-[6-DEOXY-6-(2,2,2-TRIFLUOROETHYL)-THIO]-BETA-CYCLODEXTRIN |
| Compound Number | 3B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C56H77F21O28S7 |
| InChI | InChI=1S/C56H77F21O28S7/c57-50(58,59)8-106-1-15-36-22(78)29(85)43(92-15)100-37-16(2-107-9-51(60,61)62)94-45(31(87)24(37)80)102-39-18(4-109-11-53(66,67)68)96-47(33(89)26(39)82)104-41-20(6-111-13-55(72,73)74)98-49(35(91)28(41)84)105-42-21(7-112-14-56(75,76)77)97-48(34(90)27(42)83)103-40-19(5-110-12-54(69,70)71)95-46(32(88)25(40)81)101-38-17(3-108-10-52(63,64)65)93-44(99-36)30(86)23(38)79/h15-49,78-91H,1-14H2/t15-,16-,17-,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-/m1/s1 |
| InChIKey | WDFZQUDKWGIMRS-CYVHJMKYSA-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 | DMSO-D6 |
| Source File Reference | UWBT20671 |