| SpectraBase Compound ID | 7EZNrX34CA1 |
|---|---|
| InChI | InChI=1S/C75H110BrN19O20S.Na/c1-12-75(9,10)59(92-67(106)58(74(6,7)8)91-66(105)53-22-16-30-94(53)69(108)48(86-60(99)39(4)83-37-96)32-41-23-25-43(76)26-24-41)68(107)85-47(33-42-35-82-45-19-14-13-18-44(42)45)62(101)84-46(20-15-29-81-73(79)80)61(100)88-50(36-116(112,113)114)63(102)90-57-40(5)115-72(111)49(34-55(78)98)87-65(104)52-21-17-31-95(52)71(110)56(38(2)3)89-64(103)51(27-28-54(77)97)93(11)70(57)109;/h13-14,18-19,23-26,35,37-40,46-53,56-59,82H,12,15-17,20-22,27-34,36H2,1-11H3,(H2,77,97)(H2,78,98)(H,83,96)(H,84,101)(H,85,107)(H,86,99)(H,87,104)(H,88,100)(H,89,103)(H,90,102)(H,91,105)(H,92,106)(H4,79,80,81)(H,112,113,114);/q;+1/p-1/t39-,40-,46-,47-,48+,49-,50+,51?,52+,53-,56-,57+,58+,59?;/m0./s1 |
| InChIKey | KBTQNRNPVXIUKX-QBAKRHKJSA-M |
| Mol Weight | 1731.8 g/mol |
| Molecular Formula | C75H109BrN19NaO20S |
| Exact Mass | 1729.689805 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | M7vAwcfWls |
|---|---|
| Name | POLYDISCAMIDE-A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C75H109BrN19NaO20S |
| InChI | InChI=1S/C75H110BrN19O20S.Na/c1-12-75(9,10)59(92-67(106)58(74(6,7)8)91-66(105)53-22-16-30-94(53)69(108)48(86-60(99)39(4)83-37-96)32-41-23-25-43(76)26-24-41)68(107)85-47(33-42-35-82-45-19-14-13-18-44(42)45)62(101)84-46(20-15-29-81-73(79)80)61(100)88-50(36-116(112,113)114)63(102)90-57-40(5)115-72(111)49(34-55(78)98)87-65(104)52-21-17-31-95(52)71(110)56(38(2)3)89-64(103)51(27-28-54(77)97)93(11)70(57)109;/h13-14,18-19,23-26,35,37-40,46-53,56-59,82H,12,15-17,20-22,27-34,36H2,1-11H3,(H2,77,97)(H2,78,98)(H,83,96)(H,84,101)(H,85,107)(H,86,99)(H,87,104)(H,88,100)(H,89,103)(H,90,102)(H,91,105)(H,92,106)(H4,79,80,81)(H,112,113,114);/q;+1/p-1/t39-,40-,46-,47-,48+,49-,50+,51?,52+,53-,56-,57+,58+,59?;/m0./s1 |
| InChIKey | KBTQNRNPVXIUKX-QBAKRHKJSA-M |
| Literature Reference Author | N.K.GULAVITA,S.P.GUNASEKERA,S.A.POMPONI,E.V.ROBINSON |
| Literature Reference Citation | J.ORG.CHEM.,57,1767(1992) |
| Literature Reference DOI | 10.1021/jo00032a031 |
| Molecular Weight | 1731.760 g/mol |
| Solvent | DMSO-D6:CF3COOH |
| Source File Reference | UWCS1910 |