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MONO-6-(BENZYLTHIO)-6-DEOXY-BETA-CYClODEXTRIN
SpectraBase Compound ID KzVcV4IlRrI
InChI InChI=1S/C49H76O34S/c50-6-15-36-23(57)30(64)44(71-15)79-38-17(8-52)73-46(32(66)25(38)59)81-40-19(10-54)75-48(34(68)27(40)61)83-42-21(13-84-12-14-4-2-1-3-5-14)76-49(35(69)28(42)62)82-41-20(11-55)74-47(33(67)26(41)60)80-39-18(9-53)72-45(31(65)24(39)58)78-37-16(7-51)70-43(77-36)29(63)22(37)56/h1-5,15-69H,6-13H2/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+/m0/s1
InChIKey LUPJYNGDLHGEEE-WNNYCIFESA-N
Mol Weight 1241.2 g/mol
Molecular Formula C49H76O34S
Exact Mass 1240.393871 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9h5T7W48Muu
Name MONO-6-(BENZYLTHIO)-6-DEOXY-BETA-CYClODEXTRIN
Compound Number 13
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C49H76O34S
InChI InChI=1S/C49H76O34S/c50-6-15-36-23(57)30(64)44(71-15)79-38-17(8-52)73-46(32(66)25(38)59)81-40-19(10-54)75-48(34(68)27(40)61)83-42-21(13-84-12-14-4-2-1-3-5-14)76-49(35(69)28(42)62)82-41-20(11-55)74-47(33(67)26(41)60)80-39-18(9-53)72-45(31(65)24(39)58)78-37-16(7-51)70-43(77-36)29(63)22(37)56/h1-5,15-69H,6-13H2/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+/m0/s1
InChIKey LUPJYNGDLHGEEE-WNNYCIFESA-N
Literature Reference Author D.VIZITIU,C.S.WALKINSHAW,B.I.GORIN,G.R.J.THATCHER
Literature Reference Citation J.ORG.CHEM.,62,8760(1997)
Literature Reference DOI 10.1021/jo9711549
Molecular Weight 1241.182 g/mol
Solvent DMSO-D6
Source File Reference UWSP788