![[(4S)-5-[(2S)-2-[(2-amino-2-keto-ethyl)carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(3H-imidazol-4-yl)-2-(pyroglutamoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)p](/api/spectrum/DygRYLiQ2fx/structure.png?h=300&w=458 "[(4S)-5-[(2S)-2-[(2-amino-2-keto-ethyl)carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(3H-imidazol-4-yl)-2-(pyroglutamoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)p")
| SpectraBase Compound ID | EfgK9VR12Zg |
|---|---|
| InChI | InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/p+1/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1 |
| InChIKey | XLXSAKCOAKORKW-AQJXLSMYSA-O |
| Mol Weight | 1183.3 g/mol |
| Molecular Formula | C55H76N17O13 |
| Exact Mass | 1182.580851 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DygRYLiQ2fx |
|---|---|
| Name | [(4S)-5-[(2S)-2-[(2-amino-2-keto-ethyl)carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(3H-imidazol-4-yl)-2-(pyroglutamoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)p |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C55H76N17O13 |
| InChI | InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/p+1/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1 |
| InChIKey | XLXSAKCOAKORKW-AQJXLSMYSA-O |
| Literature Reference Author | ORGANIC_CHEMISTRY_(NMR-DEPARTMENT);UNIVERSITY_MAINZ |
| Literature Reference Citation | UNI_MAINZ,INTERNAL_DB(2007) |
| Molecular Weight | 1183.315 g/mol |
| Source File Reference | MHKO16803 |