| SpectraBase Compound ID | GhhUSYyoVRS |
|---|---|
| InChI | InChI=1S/C52H90O34S2/c53-11-18-39-26(60)33(67)47(74-18)82-41-20(13-55)76-49(35(69)28(41)62)84-43-22(15-57)78-51(37(71)30(43)64)86-45-24(17-88-10-8-6-4-2-1-3-5-7-9-87)79-52(38(72)31(45)65)85-44-23(16-58)77-50(36(70)29(44)63)83-42-21(14-56)75-48(34(68)27(42)61)81-40-19(12-54)73-46(80-39)32(66)25(40)59/h18-72,87H,1-17H2/t18-,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-/m1/s1 |
| InChIKey | JFZVDOJHGCTVLF-XYXGFMDISA-N |
| Mol Weight | 1323.4 g/mol |
| Molecular Formula | C52H90O34S2 |
| Exact Mass | 1322.475492 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KvZzNRixSAE |
|---|---|
| Name | MONO-(6-DEOXY-6-THIODECAMETHYLENETHIOL)-BETA-CYCLODEXTRIN;CD(10) |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C52H90O34S2 |
| InChI | InChI=1S/C52H90O34S2/c53-11-18-39-26(60)33(67)47(74-18)82-41-20(13-55)76-49(35(69)28(41)62)84-43-22(15-57)78-51(37(71)30(43)64)86-45-24(17-88-10-8-6-4-2-1-3-5-7-9-87)79-52(38(72)31(45)65)85-44-23(16-58)77-50(36(70)29(44)63)83-42-21(14-56)75-48(34(68)27(42)61)81-40-19(12-54)73-46(80-39)32(66)25(40)59/h18-72,87H,1-17H2/t18-,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-/m1/s1 |
| InChIKey | JFZVDOJHGCTVLF-XYXGFMDISA-N |
| Literature Reference Author | G.NELLES,M.WEISSER,R.BACK,P.WOHLFART,G.WENZ,S.MITTLER-NEHER |
| Literature Reference Citation | J.AM.CHEM.SOC.,118,5039(1996) |
| Literature Reference DOI | 10.1021/ja9539812 |
| Molecular Weight | 1323.386 g/mol |
| Sample ID | 55605 |
| Solvent | DMSO-D6 |