![[(2R)-N-(TERT.-BUTOXYCARBONYL)-ALPHA-METHYLASPARTYL]-BETA-(2S)-PHENYLALANYL-BETA-ALANYL-[ALPHA-METHYL-(2R)-GLUTAMYL]-GAMMA-SARCOSINE-DIESTER;ROTAMER-#2;COMPOUN](/api/spectrum/1PuruzCbNv6/structure.png?h=300&w=458 "[(2R)-N-(TERT.-BUTOXYCARBONYL)-ALPHA-METHYLASPARTYL]-BETA-(2S)-PHENYLALANYL-BETA-ALANYL-[ALPHA-METHYL-(2R)-GLUTAMYL]-GAMMA-SARCOSINE-DIESTER;ROTAMER-#2;COMPOUN")
| SpectraBase Compound ID | BfiSn1zBC6C |
|---|---|
| InChI | InChI=1S/C31H45N5O12/c1-31(2,3)48-30(45)35-22(29(44)47-6)17-24(38)34-21(16-19-10-8-7-9-11-19)27(42)32-15-14-23(37)33-20(28(43)46-5)12-13-25(39)36(4)18-26(40)41/h7-11,20-22H,12-18H2,1-6H3,(H,32,42)(H,33,37)(H,34,38)(H,35,45)(H,40,41)/t20-,21-,22+/m0/s1 |
| InChIKey | KQEWHTSWSQESPC-FDFHNCONSA-N |
| Mol Weight | 679.7 g/mol |
| Molecular Formula | C31H45N5O12 |
| Exact Mass | 679.306472 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1PuruzCbNv6 |
|---|---|
| Name | [(2R)-N-(TERT.-BUTOXYCARBONYL)-ALPHA-METHYLASPARTYL]-BETA-(2S)-PHENYLALANYL-BETA-ALANYL-[ALPHA-METHYL-(2R)-GLUTAMYL]-GAMMA-SARCOSINE-DIESTER;ROTAMER-#2;COMPOUN |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C31H45N5O12 |
| InChI | InChI=1S/C31H45N5O12/c1-31(2,3)48-30(45)35-22(29(44)47-6)17-24(38)34-21(16-19-10-8-7-9-11-19)27(42)32-15-14-23(37)33-20(28(43)46-5)12-13-25(39)36(4)18-26(40)41/h7-11,20-22H,12-18H2,1-6H3,(H,32,42)(H,33,37)(H,34,38)(H,35,45)(H,40,41)/t20-,21-,22+/m0/s1 |
| InChIKey | KQEWHTSWSQESPC-FDFHNCONSA-N |
| Literature Reference Author | A.P.MEHROTRA,K.L.WEBSTER,D.GANI |
| Literature Reference Citation | J.CHEM.SOC.PERKIN-1,2495(1997) |
| Literature Reference DOI | 10.1039/a702407j |
| Molecular Weight | 679.725 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWCP9223 |