![6,9,16,19,25,28.35,38-Octaoxa-51,54-diazanonacyclo-[22.14.12.4(40,49).0(5,39).0(20,50).0(29,34).0(46,53)]tetrapentaconta-1,3,5(39),10,12,14,20,22,24(50),29,31,33,40,42,44,46.48,51,53-nonadecaene](/api/spectrum/5EPk7LDz3Jm/structure.png?h=300&w=458 "6,9,16,19,25,28.35,38-Octaoxa-51,54-diazanonacyclo-[22.14.12.4(40,49).0(5,39).0(20,50).0(29,34).0(46,53)]tetrapentaconta-1,3,5(39),10,12,14,20,22,24(50),29,31,33,40,42,44,46.48,51,53-nonadecaene")
| SpectraBase Compound ID | 938DBOYRmhA |
|---|---|
| InChI | InChI=1S/C44H36N2O8/c1-2-8-34-33(7-1)47-21-25-51-37-11-5-13-39-41(37)31-19-17-29-15-16-30-18-20-32(46-44(30)43(29)45-31)42-38(52-26-22-48-34)12-6-14-40(42)54-28-24-50-36-10-4-3-9-35(36)49-23-27-53-39/h1-20H,21-28H2 |
| InChIKey | XBAAJKSIWCBPSR-UHFFFAOYSA-N |
| Mol Weight | 720.8 g/mol |
| Molecular Formula | C44H36N2O8 |
| Exact Mass | 720.247166 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5EPk7LDz3Jm |
|---|---|
| Name | 6,9,16,19,25,28.35,38-Octaoxa-51,54-diazanonacyclo-[22.14.12.4(40,49).0(5,39).0(20,50).0(29,34).0(46,53)]tetrapentaconta-1,3,5(39),10,12,14,20,22,24(50),29,31,33,40,42,44,46.48,51,53-nonadecaene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 720.247166119 u |
| Formula | C44H36N2O8 |
| InChI | InChI=1S/C44H36N2O8/c1-2-8-34-33(7-1)47-21-25-51-37-11-5-13-39-41(37)31-19-17-29-15-16-30-18-20-32(46-44(30)43(29)45-31)42-38(52-26-22-48-34)12-6-14-40(42)54-28-24-50-36-10-4-3-9-35(36)49-23-27-53-39/h1-20H,21-28H2 |
| InChIKey | XBAAJKSIWCBPSR-UHFFFAOYSA-N |
| Molecular Weight | 720.778 g/mol |
| SMILES | C12=CC=CC=3OCCOC=4C(=CC=CC4)OCCOC4=CC=CC(=C4C4=CC=C5C(C6=C(C=CC(C13)=N6)C=C5)=N4)OCCOC1=CC=CC=C1OCCO2 |