![Glycine, N-[(3-hydroxy-2-pyridinyl)carbonyl]-L-threonyl-D-.alpha.-aminobutyryl-L-prolyl-L-phenylalanyl-cis-4-hydroxy-L-pipecoloyl-L-2-phenyl-, methyl ester](/api/spectrum/1bGKWoBSrFM/structure.png?h=300&w=458 "Glycine, N-[(3-hydroxy-2-pyridinyl)carbonyl]-L-threonyl-D-.alpha.-aminobutyryl-L-prolyl-L-phenylalanyl-cis-4-hydroxy-L-pipecoloyl-L-2-phenyl-, methyl ester")
| SpectraBase Compound ID | 3C4reIE9bYW |
|---|---|
| InChI | InChI=1S/C43H53N7O11/c1-4-29(45-39(56)34(25(2)51)47-40(57)36-33(53)18-11-20-44-36)41(58)49-21-12-17-31(49)37(54)46-30(23-26-13-7-5-8-14-26)42(59)50-22-19-28(52)24-32(50)38(55)48-35(43(60)61-3)27-15-9-6-10-16-27/h5-11,13-16,18,20,25,28-32,34-35,51-53H,4,12,17,19,21-24H2,1-3H3,(H,45,56)(H,46,54)(H,47,57)(H,48,55) |
| InChIKey | IULAKTWGLMEUFI-UHFFFAOYSA-N |
| Mol Weight | 843.9 g/mol |
| Molecular Formula | C43H53N7O11 |
| Exact Mass | 843.380306 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1bGKWoBSrFM |
|---|---|
| Name | Glycine, N-[(3-hydroxy-2-pyridinyl)carbonyl]-L-threonyl-D-.alpha.-aminobutyryl-L-prolyl-L-phenylalanyl-cis-4-hydroxy-L-pipecoloyl-L-2-phenyl-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 843.380305544 u |
| Formula | C43H53N7O11 |
| InChI | InChI=1S/C43H53N7O11/c1-4-29(45-39(56)34(25(2)51)47-40(57)36-33(53)18-11-20-44-36)41(58)49-21-12-17-31(49)37(54)46-30(23-26-13-7-5-8-14-26)42(59)50-22-19-28(52)24-32(50)38(55)48-35(43(60)61-3)27-15-9-6-10-16-27/h5-11,13-16,18,20,25,28-32,34-35,51-53H,4,12,17,19,21-24H2,1-3H3,(H,45,56)(H,46,54)(H,47,57)(H,48,55) |
| InChIKey | IULAKTWGLMEUFI-UHFFFAOYSA-N |
| Molecular Weight | 843.935 g/mol |
| SMILES | C1CN(C(CC1O)C(NC(C(OC)=O)C1=CC=CC=C1)=O)C(C(CC1=CC=CC=C1)NC(=O)C1N(CCC1)C(C(CC)NC(=O)C([C@@](C)(O)[H])NC(=O)C1=C(C=CC=N1)O)=O)=O |