| SpectraBase Compound ID | 7KUzryO0mmi |
|---|---|
| InChI | InChI=1S/C36H61N5O22S/c1-12(46)39-18-22(50)27(16(10-44)56-30(18)41-34(64)37-6-7-38-35(55)63-36(3,4)5)61-33-26(54)29(21(49)15(9-43)58-33)62-31-19(40-13(2)47)23(51)28(17(11-45)59-31)60-32-25(53)24(52)20(48)14(8-42)57-32/h8,14-33,43-45,48-54H,6-7,9-11H2,1-5H3,(H,38,55)(H,39,46)(H,40,47)(H2,37,41,64)/t14-,15+,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33-/m0/s1 |
| InChIKey | RGXJKJIDBDPHFU-CAWUUGFWSA-N |
| Mol Weight | 948.0 g/mol |
| Molecular Formula | C36H61N5O22S |
| Exact Mass | 947.35289 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | w8WQ83myZ3 |
|---|---|
| Name | RGXJKJIDBDPHFU-CAWUUGFWSA-N |
| Compound Number | 3B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H61N5O22S |
| InChI | InChI=1S/C36H61N5O22S/c1-12(46)39-18-22(50)27(16(10-44)56-30(18)41-34(64)37-6-7-38-35(55)63-36(3,4)5)61-33-26(54)29(21(49)15(9-43)58-33)62-31-19(40-13(2)47)23(51)28(17(11-45)59-31)60-32-25(53)24(52)20(48)14(8-42)57-32/h8,14-33,43-45,48-54H,6-7,9-11H2,1-5H3,(H,38,55)(H,39,46)(H,40,47)(H2,37,41,64)/t14-,15+,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33-/m0/s1 |
| InChIKey | RGXJKJIDBDPHFU-CAWUUGFWSA-N |
| Literature Reference Author | C.E.KUPPER,R.R.ROSENCRANTZ,B.HENBEN,H.PELANTOVA,S.THOENES,A. DROZDOVA,V.KREN |
| Literature Reference Citation | BEIL.J.ORG.CHEM.,8,712(2012) |
| Literature Reference DOI | 10.3762/bjoc.8.80 |
| Molecular Weight | 947.961 g/mol |
| Solvent | D2O |
| Source File Reference | UWIR10536 |