| 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
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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 |