![MONO-[6-DEOXY-6-(2-BUTENEDINITRILE-2,3-DIMERCAPTO-SODIUM-SALT)]-BETA-CYCLODEXTRINE](/api/spectrum/JnVDd5cWknK/structure.png?h=300&w=458 "MONO-[6-DEOXY-6-(2-BUTENEDINITRILE-2,3-DIMERCAPTO-SODIUM-SALT)]-BETA-CYCLODEXTRINE")
| SpectraBase Compound ID | DNS8IYnFaes |
|---|---|
| InChI | InChI=1S/C46H70N2O35S2.Na/c47-1-17(84)18(2-48)85-69-9-16-39-25(61)32(68)46(76-16)82-38-15(8-54)74-44(30(66)23(38)59)80-36-13(6-52)72-42(28(64)21(36)57)78-34-11(4-50)70-40(26(62)19(34)55)77-33-10(3-49)71-41(27(63)20(33)56)79-35-12(5-51)73-43(29(65)22(35)58)81-37-14(7-53)75-45(83-39)31(67)24(37)60;/h10-16,19-46,49-68,84H,3-9H2;/q;+1/p-1/b18-17-;/t10-,11+,12+,13+,14+,15-,16-,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-;/m1./s1 |
| InChIKey | VXPPFEWOUGNQDL-HAGLLSKASA-M |
| Mol Weight | 1297.1 g/mol |
| Molecular Formula | C46H69N2NaO35S2 |
| Exact Mass | 1296.301999 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JnVDd5cWknK |
|---|---|
| Name | MONO-[6-DEOXY-6-(2-BUTENEDINITRILE-2,3-DIMERCAPTO-SODIUM-SALT)]-BETA-CYCLODEXTRINE |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C46H69N2NaO35S2 |
| InChI | InChI=1S/C46H70N2O35S2.Na/c47-1-17(84)18(2-48)85-69-9-16-39-25(61)32(68)46(76-16)82-38-15(8-54)74-44(30(66)23(38)59)80-36-13(6-52)72-42(28(64)21(36)57)78-34-11(4-50)70-40(26(62)19(34)55)77-33-10(3-49)71-41(27(63)20(33)56)79-35-12(5-51)73-43(29(65)22(35)58)81-37-14(7-53)75-45(83-39)31(67)24(37)60;/h10-16,19-46,49-68,84H,3-9H2;/q;+1/p-1/b18-17-;/t10-,11+,12+,13+,14+,15-,16-,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-;/m1./s1 |
| InChIKey | VXPPFEWOUGNQDL-HAGLLSKASA-M |
| Literature Reference Author | C.S.LU,Y.ZOU,J.L.XIE,Z.P.NI,H.Z.ZHU,Q.J.MENG,Y.G.YAO |
| Literature Reference Citation | CHEM.PHARM.BULL.,51,864(2003) |
| Literature Reference DOI | 10.1248/cpb.51.864 |
| Molecular Weight | 1297.156 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWSI20501 |