| SpectraBase Compound ID | B6x3v2ylhDr |
|---|---|
| InChI | InChI=1S/C42H70O34S/c43-1-8-29-16(50)23(57)37(64-8)72-31-10(3-45)66-39(25(59)18(31)52)74-33-12(5-47)68-41(27(61)20(33)54)76-35-14(7-77)69-42(28(62)21(35)55)75-34-13(6-48)67-40(26(60)19(34)53)73-32-11(4-46)65-38(24(58)17(32)51)71-30-9(2-44)63-36(70-29)22(56)15(30)49/h8-62,77H,1-7H2/t8-,9+,10+,11-,12-,13+,14-,15+,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-/m1/s1 |
| InChIKey | KBQFCFNGXZCYMC-IVZMUOBOSA-N |
| Mol Weight | 1151.0 g/mol |
| Molecular Formula | C42H70O34S |
| Exact Mass | 1150.34692 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EVGLxQ3KIXH |
|---|---|
| Name | MONO-(6-DEOXY-6-THIOL)-BETA-CYCLODEXTRIN;CD(0) |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H70O34S |
| InChI | InChI=1S/C42H70O34S/c43-1-8-29-16(50)23(57)37(64-8)72-31-10(3-45)66-39(25(59)18(31)52)74-33-12(5-47)68-41(27(61)20(33)54)76-35-14(7-77)69-42(28(62)21(35)55)75-34-13(6-48)67-40(26(60)19(34)53)73-32-11(4-46)65-38(24(58)17(32)51)71-30-9(2-44)63-36(70-29)22(56)15(30)49/h8-62,77H,1-7H2/t8-,9+,10+,11-,12-,13+,14-,15+,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-/m1/s1 |
| InChIKey | KBQFCFNGXZCYMC-IVZMUOBOSA-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 | 1151.057 g/mol |
| Sample ID | 55607 |
| Solvent | DMSO-D6 |