| SpectraBase Compound ID | BlrSpupzS5u |
|---|---|
| InChI | InChI=1S/C70H112N14O35/c1-22(85)71-15-36-57-43(78-29(8)92)50(99)64(106-36)114-58-37(16-72-23(2)86)108-66(52(101)45(58)80-31(10)94)116-60-39(18-74-25(4)88)110-68(54(103)47(60)82-33(12)96)118-62-41(20-76-27(6)90)112-70(56(105)49(62)84-35(14)98)119-63-42(21-77-28(7)91)111-69(55(104)48(63)83-34(13)97)117-61-40(19-75-26(5)89)109-67(53(102)46(61)81-32(11)95)115-59-38(17-73-24(3)87)107-65(113-57)51(100)44(59)79-30(9)93/h36-70,99-105H,15-21H2,1-14H3,(H,71,85)(H,72,86)(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)(H,82,96)(H,83,97)(H,84,98)/t36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 |
| InChIKey | GLDKUEWSUALBHY-NUZXILFKSA-N |
| Mol Weight | 1709.7 g/mol |
| Molecular Formula | C70H112N14O35 |
| Exact Mass | 1708.741451 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5hxAl53Lv6O |
|---|---|
| Name | HEPTAKIS-(3,6-DIAMINO-3,6-DI-N-ACETYL-3,6-DIDEOXY)-BETA-CYCLOALTRIN |
| Compound Number | 10 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C70H112N14O35 |
| InChI | InChI=1S/C70H112N14O35/c1-22(85)71-15-36-57-43(78-29(8)92)50(99)64(106-36)114-58-37(16-72-23(2)86)108-66(52(101)45(58)80-31(10)94)116-60-39(18-74-25(4)88)110-68(54(103)47(60)82-33(12)96)118-62-41(20-76-27(6)90)112-70(56(105)49(62)84-35(14)98)119-63-42(21-77-28(7)91)111-69(55(104)48(63)83-34(13)97)117-61-40(19-75-26(5)89)109-67(53(102)46(61)81-32(11)95)115-59-38(17-73-24(3)87)107-65(113-57)51(100)44(59)79-30(9)93/h36-70,99-105H,15-21H2,1-14H3,(H,71,85)(H,72,86)(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)(H,82,96)(H,83,97)(H,84,98)/t36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 |
| InChIKey | GLDKUEWSUALBHY-NUZXILFKSA-N |
| 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 | 1709.732 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWVN23022 |