![#23B;N-[2-[4-BENZYL-(2S)-[(1S)-[3-[1-(2,6-DICHLOROBENZYL)-3-(PYRROLIDIN-1-YL-METHYL)-1H-INDAZOL-6-YL]-UREIDO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS(](/api/spectrum/Ee5u02EZhb1/structure.png?h=300&w=458 "#23B;N-[2-[4-BENZYL-(2S)-[(1S)-[3-[1-(2,6-DICHLOROBENZYL)-3-(PYRROLIDIN-1-YL-METHYL)-1H-INDAZOL-6-YL]-UREIDO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS(")
| SpectraBase Compound ID | BO6LmUcE3kf |
|---|---|
| InChI | InChI=1S/C62H68Cl2N10O6/c63-51-26-17-27-52(64)50(51)38-74-56-35-48(29-30-49(56)55(70-74)39-71-32-15-16-33-71)67-61(78)69-54(34-44-18-5-1-6-19-44)57-40-73(37-46-22-9-3-10-23-46)59(76)42-72(57)41-58(75)68-53(60(77)66-36-45-20-7-2-8-21-45)28-13-14-31-65-62(79)80-43-47-24-11-4-12-25-47/h1-12,17-27,29-30,35,53-54,57H,13-16,28,31-34,36-43H2,(H,65,79)(H,66,77)(H,68,75)(H2,67,69,78)/t53?,54-,57+/m1/s1 |
| InChIKey | DMBHYTTXOXPGFS-WQWDYXTASA-N |
| Mol Weight | 1120.2 g/mol |
| Molecular Formula | C62H68Cl2N10O6 |
| Exact Mass | 1118.470035 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ee5u02EZhb1 |
|---|---|
| Name | #23B;N-[2-[4-BENZYL-(2S)-[(1S)-[3-[1-(2,6-DICHLOROBENZYL)-3-(PYRROLIDIN-1-YL-METHYL)-1H-INDAZOL-6-YL]-UREIDO]-2-PHENYLETHYL]-5-OXO-PIPERAZIN-1-YL]-ACETYL]-LYS( |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C62H68Cl2N10O6 |
| InChI | InChI=1S/C62H68Cl2N10O6/c63-51-26-17-27-52(64)50(51)38-74-56-35-48(29-30-49(56)55(70-74)39-71-32-15-16-33-71)67-61(78)69-54(34-44-18-5-1-6-19-44)57-40-73(37-46-22-9-3-10-23-46)59(76)42-72(57)41-58(75)68-53(60(77)66-36-45-20-7-2-8-21-45)28-13-14-31-65-62(79)80-43-47-24-11-4-12-25-47/h1-12,17-27,29-30,35,53-54,57H,13-16,28,31-34,36-43H2,(H,65,79)(H,66,77)(H,68,75)(H2,67,69,78)/t53?,54-,57+/m1/s1 |
| InChIKey | DMBHYTTXOXPGFS-WQWDYXTASA-N |
| Literature Reference Author | A.M.VALDIVIELSO,M.T.GARCIA-LOPEZ,M.GUTIERREZ-RODRIGUEZ,R.HER RANZ |
| Literature Reference Citation | MOLECULES,19,4814(2014) |
| Literature Reference DOI | 10.3390/molecules19044814 |
| Molecular Weight | 1120.191 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWBT14809 |