| SpectraBase Compound ID | G0LshYTC0iv |
|---|---|
| InChI | InChI=1S/C49H76O37S/c1-13-2-4-14(5-3-13)87(70,71)72-12-21-42-28(62)35(69)49(79-21)85-41-20(11-55)77-47(33(67)26(41)60)83-39-18(9-53)75-45(31(65)24(39)58)81-37-16(7-51)73-43(29(63)22(37)56)80-36-15(6-50)74-44(30(64)23(36)57)82-38-17(8-52)76-46(32(66)25(38)59)84-40-19(10-54)78-48(86-42)34(68)27(40)61/h2-5,15-69H,6-12H2,1H3/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-/m1/s1 |
| InChIKey | URYLJCBFCXEADB-JPOKEAENSA-N |
| Mol Weight | 1289.2 g/mol |
| Molecular Formula | C49H76O37S |
| Exact Mass | 1288.378615 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9Co1zKPSP7b |
|---|---|
| Name | MONO-(6-O-PARA-TOLUENESULFONYL)-BETA-CYCLODEXTRIN |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C49H76O37S |
| InChI | InChI=1S/C49H76O37S/c1-13-2-4-14(5-3-13)87(70,71)72-12-21-42-28(62)35(69)49(79-21)85-41-20(11-55)77-47(33(67)26(41)60)83-39-18(9-53)75-45(31(65)24(39)58)81-37-16(7-51)73-43(29(63)22(37)56)80-36-15(6-50)74-44(30(64)23(36)57)82-38-17(8-52)76-46(32(66)25(38)59)84-40-19(10-54)78-48(86-42)34(68)27(40)61/h2-5,15-69H,6-12H2,1H3/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-/m1/s1 |
| InChIKey | URYLJCBFCXEADB-JPOKEAENSA-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 | 1289.180 g/mol |
| Sample ID | 55604 |
| Solvent | DMSO-D6 |