| SpectraBase Compound ID | J9Bc42PK8Ba |
|---|---|
| InChI | InChI=1S/C76H138O33S4/c1-82-56-49-42(35-77)96-70(63(56)89-8)104-50-43(36-78)98-72(65(91-10)57(50)83-2)106-52-45(38-80)100-74(67(93-12)59(52)85-4)108-54-47(40-112-33-29-25-21-17-15-19-23-27-31-110)102-76(69(95-14)61(54)87-6)109-55-48(41-113-34-30-26-22-18-16-20-24-28-32-111)101-75(68(94-13)62(55)88-7)107-53-46(39-81)99-73(66(92-11)60(53)86-5)105-51-44(37-79)97-71(103-49)64(90-9)58(51)84-3/h42-81,110-111H,15-41H2,1-14H3/t42-,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-,71+,72+,73-,74-,75-,76-/m1/s1 |
| InChIKey | ZDQVHWSLVWUEPL-OCWKZWDJSA-N |
| Mol Weight | 1708.1 g/mol |
| Molecular Formula | C76H138O33S4 |
| Exact Mass | 1706.800322 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 93XcWd5pZ5O |
|---|---|
| Name | HEPTAKIS-(2,3-O-DIMETHYL)-DI-(6-DEOXY-6-THIODECAMETHYLLENETHIOL)-BETA-CYCLODEXTRIN;CDX(10) |
| Compound Number | 9 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C76H138O33S4 |
| InChI | InChI=1S/C76H138O33S4/c1-82-56-49-42(35-77)96-70(63(56)89-8)104-50-43(36-78)98-72(65(91-10)57(50)83-2)106-52-45(38-80)100-74(67(93-12)59(52)85-4)108-54-47(40-112-33-29-25-21-17-15-19-23-27-31-110)102-76(69(95-14)61(54)87-6)109-55-48(41-113-34-30-26-22-18-16-20-24-28-32-111)101-75(68(94-13)62(55)88-7)107-53-46(39-81)99-73(66(92-11)60(53)86-5)105-51-44(37-79)97-71(103-49)64(90-9)58(51)84-3/h42-81,110-111H,15-41H2,1-14H3/t42-,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-,71+,72+,73-,74-,75-,76-/m1/s1 |
| InChIKey | ZDQVHWSLVWUEPL-OCWKZWDJSA-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 | 1708.152 g/mol |
| Sample ID | 55609 |
| Solvent | CDCl3 |