![1-Benzyl 4-Methyl 2-{[3'-(fluoren-9''-yl)methoxycarbonylamino]propanoylamino}-5-[(t-butoxycaronyl)amino]-terephthalate](/api/spectrum/935BrDdH5ux/structure.png?h=300&w=458 "1-Benzyl 4-Methyl 2-{[3'-(fluoren-9''-yl)methoxycarbonylamino]propanoylamino}-5-[(t-butoxycaronyl)amino]-terephthalate")
| SpectraBase Compound ID | BS9aLT32HhK |
|---|---|
| InChI | InChI=1S/C39H39N3O9/c1-39(2,3)51-38(47)42-33-21-30(36(45)49-22-24-12-6-5-7-13-24)32(20-29(33)35(44)48-4)41-34(43)18-19-40-37(46)50-23-31-27-16-10-8-14-25(27)26-15-9-11-17-28(26)31/h5-17,20-21,31H,18-19,22-23H2,1-4H3,(H,40,46)(H,41,43)(H,42,47) |
| InChIKey | IVKIGRYHCFQXJN-UHFFFAOYSA-N |
| Mol Weight | 693.8 g/mol |
| Molecular Formula | C39H39N3O9 |
| Exact Mass | 693.26863 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 935BrDdH5ux |
|---|---|
| Name | 1-Benzyl 4-methyl 2-{[3'-(fluoren-9''-yl)methoxycarbonylamino]propanoylamino}-5-[(T-butoxycaronyl)amino]-terephthalate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 693.268629839 u |
| Formula | C39H39N3O9 |
| InChI | InChI=1S/C39H39N3O9/c1-39(2,3)51-38(47)42-33-21-30(36(45)49-22-24-12-6-5-7-13-24)32(20-29(33)35(44)48-4)41-34(43)18-19-40-37(46)50-23-31-27-16-10-8-14-25(27)26-15-9-11-17-28(26)31/h5-17,20-21,31H,18-19,22-23H2,1-4H3,(H,40,46)(H,41,43)(H,42,47) |
| InChIKey | IVKIGRYHCFQXJN-UHFFFAOYSA-N |
| Molecular Weight | 693.753 g/mol |
| SMILES | C=1(C(=CC(C(=O)OC)=C(C1)NC(OC(C)(C)C)=O)NC(CCNC(OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)=O)=O)C(OCC=1C=CC=CC1)=O |