| SpectraBase Compound ID | 75C9DGkEtQ1 |
|---|---|
| InChI | InChI=1S/C70H98Cl14N14O35/c71-1-29(99)85-15-22-57-43(92-36(106)8-78)50(113)64(120-22)128-58-23(16-86-30(100)2-72)122-66(52(115)45(58)94-38(108)10-80)130-60-25(18-88-32(102)4-74)124-68(54(117)47(60)96-40(110)12-82)132-62-27(20-90-34(104)6-76)126-70(56(119)49(62)98-42(112)14-84)133-63-28(21-91-35(105)7-77)125-69(55(118)48(63)97-41(111)13-83)131-61-26(19-89-33(103)5-75)123-67(53(116)46(61)95-39(109)11-81)129-59-24(17-87-31(101)3-73)121-65(127-57)51(114)44(59)93-37(107)9-79/h22-28,43-70,113-119H,1-21H2,(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,105)(H,92,106)(H,93,107)(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H,98,112)/t22-,23-,24-,25-,26-,27-,28-,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 | VLQKVPFPCNSZNK-OMERRESKSA-N |
| Mol Weight | 2192.0 g/mol |
| Molecular Formula | C70H98Cl14N14O35 |
| Exact Mass | 2184.195839 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AAOgnWzJVkJ |
|---|---|
| Name | HEPTAKIS-(3,6-DIAMINO-3,6-DI-N-CHLOROACETYL-3,6-DIDEOXY)-BETA-CYCLOALTRIN |
| Compound Number | 9 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C70H98Cl14N14O35 |
| InChI | InChI=1S/C70H98Cl14N14O35/c71-1-29(99)85-15-22-57-43(92-36(106)8-78)50(113)64(120-22)128-58-23(16-86-30(100)2-72)122-66(52(115)45(58)94-38(108)10-80)130-60-25(18-88-32(102)4-74)124-68(54(117)47(60)96-40(110)12-82)132-62-27(20-90-34(104)6-76)126-70(56(119)49(62)98-42(112)14-84)133-63-28(21-91-35(105)7-77)125-69(55(118)48(63)97-41(111)13-83)131-61-26(19-89-33(103)5-75)123-67(53(116)46(61)95-39(109)11-81)129-59-24(17-87-31(101)3-73)121-65(127-57)51(114)44(59)93-37(107)9-79/h22-28,43-70,113-119H,1-21H2,(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,105)(H,92,106)(H,93,107)(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H,98,112)/t22-,23-,24-,25-,26-,27-,28-,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 | VLQKVPFPCNSZNK-OMERRESKSA-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 | 2191.963 g/mol |
| Solvent | D2O |
| Source File Reference | UWVN23021 |