| SpectraBase Compound ID | BNNR3c9CdAF |
|---|---|
| InChI | InChI=1S/C70H110O39S2/c1-32-17-21-34(22-18-32)110(76,77)94-30-41-48-55(85-8)63(93-16)70(102-41)109-49-42(31-95-111(78,79)35-23-19-33(2)20-24-35)101-69(62(92-15)56(49)86-9)107-47-40(29-75)99-67(60(90-13)54(47)84-7)105-45-38(27-73)97-65(58(88-11)52(45)82-5)103-43-36(25-71)96-64(57(87-10)50(43)80-3)104-44-37(26-72)98-66(59(89-12)51(44)81-4)106-46-39(28-74)100-68(108-48)61(91-14)53(46)83-6/h17-24,36-75H,25-31H2,1-16H3/t36-,37+,38+,39-,40-,41+,42-,43-,44+,45+,46-,47-,48+,49-,50+,51-,52-,53+,54+,55-,56+,57-,58+,59+,60-,61-,62-,63+,64-,65+,66+,67-,68-,69-,70+/m0/s1 |
| InChIKey | PEFCUVSUUIPWSQ-PBXVTYMPSA-N |
| Mol Weight | 1639.7 g/mol |
| Molecular Formula | C70H110O39S2 |
| Exact Mass | 1638.606566 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7tehwbfeKxt |
|---|---|
| Name | HEPTAKIS-(2,3-O-DIMETHYL)-DI-(6-O-PARA-TOLUENESULFONYL)-BETA-CYCLODEXTRIN |
| Compound Number | 8 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C70H110O39S2 |
| InChI | InChI=1S/C70H110O39S2/c1-32-17-21-34(22-18-32)110(76,77)94-30-41-48-55(85-8)63(93-16)70(102-41)109-49-42(31-95-111(78,79)35-23-19-33(2)20-24-35)101-69(62(92-15)56(49)86-9)107-47-40(29-75)99-67(60(90-13)54(47)84-7)105-45-38(27-73)97-65(58(88-11)52(45)82-5)103-43-36(25-71)96-64(57(87-10)50(43)80-3)104-44-37(26-72)98-66(59(89-12)51(44)81-4)106-46-39(28-74)100-68(108-48)61(91-14)53(46)83-6/h17-24,36-75H,25-31H2,1-16H3/t36-,37+,38+,39-,40-,41+,42-,43-,44+,45+,46-,47-,48+,49-,50+,51-,52-,53+,54+,55-,56+,57-,58+,59+,60-,61-,62-,63+,64-,65+,66+,67-,68-,69-,70+/m0/s1 |
| InChIKey | PEFCUVSUUIPWSQ-PBXVTYMPSA-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 | 1639.740 g/mol |
| Sample ID | 55608 |
| Solvent | CDCl3 |