![3,3'-[1,1'-[ETHANE-1,2-DIYLBIS-(SULFANEDIYL)]-BIS-[2-(2-ACETAMIDO-5-CARBOXYPHENYL)-ETHANE-1,1-DIYL]]-BIS-(1H-INDOLE-5-CARBOXYLIC-ACID)](/api/spectrum/ASSJkNwrjGe/structure.png?h=300&w=458 "3,3'-[1,1'-[ETHANE-1,2-DIYLBIS-(SULFANEDIYL)]-BIS-[2-(2-ACETAMIDO-5-CARBOXYPHENYL)-ETHANE-1,1-DIYL]]-BIS-(1H-INDOLE-5-CARBOXYLIC-ACID)")
| SpectraBase Compound ID | 9LkjqHXWrBJ |
|---|---|
| InChI | InChI=1S/C42H38N4O10S2/c1-21(47)45-33-7-3-23(39(49)50)13-27(33)17-37(31-19-43-35-9-5-25(41(53)54)15-29(31)35)57-11-12-58-38(32-20-44-36-10-6-26(42(55)56)16-30(32)36)18-28-14-24(40(51)52)4-8-34(28)46-22(2)48/h3-10,13-16,19-20,37-38,43-44H,11-12,17-18H2,1-2H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56) |
| InChIKey | CVGOUQGILJBASJ-UHFFFAOYSA-N |
| Mol Weight | 822.9 g/mol |
| Molecular Formula | C42H38N4O10S2 |
| Exact Mass | 822.202936 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ASSJkNwrjGe |
|---|---|
| Name | 3,3'-[1,1'-[ETHANE-1,2-DIYLBIS-(SULFANEDIYL)]-BIS-[2-(2-ACETAMIDO-5-CARBOXYPHENYL)-ETHANE-1,1-DIYL]]-BIS-(1H-INDOLE-5-CARBOXYLIC-ACID) |
| Compound Number | 6B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H38N4O10S2 |
| InChI | InChI=1S/C42H38N4O10S2/c1-21(47)45-33-7-3-23(39(49)50)13-27(33)17-37(31-19-43-35-9-5-25(41(53)54)15-29(31)35)57-11-12-58-38(32-20-44-36-10-6-26(42(55)56)16-30(32)36)18-28-14-24(40(51)52)4-8-34(28)46-22(2)48/h3-10,13-16,19-20,37-38,43-44H,11-12,17-18H2,1-2H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56) |
| InChIKey | CVGOUQGILJBASJ-UHFFFAOYSA-N |
| Literature Reference Author | F.MITULIS,A.GOGOLL,I.MUTULE,S.YAHORAVA,A.YAHORAU,E.LIEPINSH, J.E.S.WIKBERG |
| Literature Reference Citation | MOLECULES,13,1846(2008) |
| Literature Reference DOI | 10.3390/molecules13081846 |
| Molecular Weight | 822.905 g/mol |
| Sample ID | 56885 |
| Solvent | DMSO-D6 |