| SpectraBase Compound ID | 5Lu0tzC0470 |
|---|---|
| InChI | InChI=1S/C48H82O36S2/c49-7-14-35-22(56)29(63)43(72-14)80-37-16(9-51)74-45(31(65)24(37)58)82-39-18(11-53)76-47(33(67)26(39)60)84-41-20(13-86-6-4-70-2-1-69-3-5-85)77-48(34(68)27(41)61)83-40-19(12-54)75-46(32(66)25(40)59)81-38-17(10-52)73-44(30(64)23(38)57)79-36-15(8-50)71-42(78-35)28(62)21(36)55/h14-68,85H,1-13H2/t14-,15+,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-/m1/s1 |
| InChIKey | VLHCVGBVURXWEL-CIAMJVFKSA-N |
| Mol Weight | 1299.3 g/mol |
| Molecular Formula | C48H82O36S2 |
| Exact Mass | 1298.402721 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EVva5QPVH4J |
|---|---|
| Name | MONO-(6-DEOXY-6-THIOTRIETHYLENEGLYCOLTHIOL)-BETA-CYCLODEXTRIN;CD(8) |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C48H82O36S2 |
| InChI | InChI=1S/C48H82O36S2/c49-7-14-35-22(56)29(63)43(72-14)80-37-16(9-51)74-45(31(65)24(37)58)82-39-18(11-53)76-47(33(67)26(39)60)84-41-20(13-86-6-4-70-2-1-69-3-5-85)77-48(34(68)27(41)61)83-40-19(12-54)75-46(32(66)25(40)59)81-38-17(10-52)73-44(30(64)23(38)57)79-36-15(8-50)71-42(78-35)28(62)21(36)55/h14-68,85H,1-13H2/t14-,15+,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-/m1/s1 |
| InChIKey | VLHCVGBVURXWEL-CIAMJVFKSA-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 | 1299.277 g/mol |
| Sample ID | 55606 |
| Solvent | DMSO-D6 |