| SpectraBase Compound ID | 7w5xWASMg39 |
|---|---|
| InChI | InChI=1S/C72H102N2O22/c1-61(2,3)53-49-57(75)87-37-25-33-83-43-29-31-48(45(41-43)73(79)80)86-36-28-40-90-60(78)52-56(64(10,11)12)94-70(66(16,17)18)50(54(62(4,5)6)92-72(52,96-70)68(22,23)24)58(76)88-38-26-34-84-44-30-32-47(46(42-44)74(81)82)85-35-27-39-89-59(77)51-55(63(7,8)9)93-69(49,65(13,14)15)95-71(51,91-53)67(19,20)21/h29-32,41-42H,25-28,33-40H2,1-24H3/t69-,70+,71-,72+ |
| InChIKey | NDAUXLQKCQGMER-UNIDEBNKSA-N |
| Mol Weight | 1347.6 g/mol |
| Molecular Formula | C72H102N2O22 |
| Exact Mass | 1346.692423 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7LGLi9Hm0qg |
|---|---|
| Name | BIS-(2-NITRO-1,4-PHENYLENE)-MACROCYCLE |
| Compound Number | 8 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C72H102N2O22 |
| InChI | InChI=1S/C72H102N2O22/c1-61(2,3)53-49-57(75)87-37-25-33-83-43-29-31-48(45(41-43)73(79)80)86-36-28-40-90-60(78)52-56(64(10,11)12)94-70(66(16,17)18)50(54(62(4,5)6)92-72(52,96-70)68(22,23)24)58(76)88-38-26-34-84-44-30-32-47(46(42-44)74(81)82)85-35-27-39-89-59(77)51-55(63(7,8)9)93-69(49,65(13,14)15)95-71(51,91-53)67(19,20)21/h29-32,41-42H,25-28,33-40H2,1-24H3/t69-,70+,71-,72+ |
| InChIKey | NDAUXLQKCQGMER-UNIDEBNKSA-N |
| Literature Reference Author | S.LEBER,G.KOLLENZ,C.WENTRUP |
| Literature Reference Citation | BEIL.J.ORG.CHEM.,8,738(2012) |
| Literature Reference DOI | 10.3762/bjoc.8.83 |
| Molecular Weight | 1347.602 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWIR10543 |