![#23C;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]-ARG(](/api/spectrum/Gjxmfg0Rwc9/structure.png?h=300&w=458 "#23C;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]-ARG(")
| SpectraBase Compound ID | 562AE5UH3sI |
|---|---|
| InChI | InChI=1S/C67H78Cl2N12O7S/c1-43-44(2)63(45(3)51-35-67(4,5)88-62(43)51)89(86,87)77-65(70)71-30-18-27-55(64(84)72-36-47-21-11-7-12-22-47)74-60(82)41-79-42-61(83)80(37-48-23-13-8-14-24-48)40-59(79)56(33-46-19-9-6-10-20-46)75-66(85)73-49-28-29-50-57(39-78-31-15-16-32-78)76-81(58(50)34-49)38-52-53(68)25-17-26-54(52)69/h6-14,17,19-26,28-29,34,55-56,59H,15-16,18,27,30-33,35-42H2,1-5H3,(H,72,84)(H,74,82)(H3,70,71,77)(H2,73,75,85)/t55?,56-,59+/m1/s1 |
| InChIKey | MZOIJEVEXUZQMN-AKEKJZDMSA-N |
| Mol Weight | 1266.4 g/mol |
| Molecular Formula | C67H78Cl2N12O7S |
| Exact Mass | 1264.521419 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Gjxmfg0Rwc9 |
|---|---|
| Name | #23C;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]-ARG( |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C67H78Cl2N12O7S |
| InChI | InChI=1S/C67H78Cl2N12O7S/c1-43-44(2)63(45(3)51-35-67(4,5)88-62(43)51)89(86,87)77-65(70)71-30-18-27-55(64(84)72-36-47-21-11-7-12-22-47)74-60(82)41-79-42-61(83)80(37-48-23-13-8-14-24-48)40-59(79)56(33-46-19-9-6-10-20-46)75-66(85)73-49-28-29-50-57(39-78-31-15-16-32-78)76-81(58(50)34-49)38-52-53(68)25-17-26-54(52)69/h6-14,17,19-26,28-29,34,55-56,59H,15-16,18,27,30-33,35-42H2,1-5H3,(H,72,84)(H,74,82)(H3,70,71,77)(H2,73,75,85)/t55?,56-,59+/m1/s1 |
| InChIKey | MZOIJEVEXUZQMN-AKEKJZDMSA-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 | 1266.399 g/mol |
| Solvent | ACETONE-D6 |
| Source File Reference | UWBT14811 |