| SpectraBase Compound ID | DobTdoV0sYI |
|---|---|
| InChI | InChI=1S/C42H84N14O21.5ClH.9Cl/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;;;;;;;;;;;;;;/h8-42,57-63H,1-7,43-56H2;5*1H;;;;;;;;;/p+9/t8-,9-,10-,11-,12-,13-,14-,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-;;;;;;;;;;;;;;/m0............../s1 |
| InChIKey | NVFCZMJGGKQHMR-XXFIHBNYSA-W |
| Mol Weight | 1631.66 g/mol |
| Molecular Formula | C42H98Cl14N14O21 |
| Exact Mass | 1624.267034 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JFWnwXksTZQ |
|---|---|
| Name | HEPTAKIS-(3,6-DIAMINO-3,6-DIDEOXY)-BETA-CYCLOALTRIN-CHLORHYDRATE |
| Compound Number | 8 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H98Cl14N14O21 |
| InChI | InChI=1S/C42H84N14O21.5ClH.9Cl/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;;;;;;;;;;;;;;/h8-42,57-63H,1-7,43-56H2;5*1H;;;;;;;;;/p+9/t8-,9-,10-,11-,12-,13-,14-,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-;;;;;;;;;;;;;;/m0............../s1 |
| InChIKey | NVFCZMJGGKQHMR-XXFIHBNYSA-W |
| Literature Reference Author | J.M.CASAS-SOLVAS,F.ORTEGA-CABALLERO,J.J.GIMENEZ-MARTINEZ,A.V ARGAS-BERENGUEL |
| Literature Reference Citation | J.ORG.CHEM.,69,8942(2004) |
| Literature Reference DOI | 10.1021/jo0488457 |
| Molecular Weight | 1631.663 g/mol |
| Solvent | D2O |
| Source File Reference | UWVN23020 |