![Glycine, N-[(3-hydroxy-2-pyridinyl)carbonyl]-L-threonyl-D-.alpha.-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenyl-, methyl ester](/api/spectrum/DXItECkIb6K/structure.png?h=300&w=458 "Glycine, N-[(3-hydroxy-2-pyridinyl)carbonyl]-L-threonyl-D-.alpha.-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenyl-, methyl ester")
| SpectraBase Compound ID | 6Fo554Vptrr |
|---|---|
| InChI | InChI=1S/C44H53N7O11/c1-5-30(46-39(56)35(26(2)52)47-40(57)37-34(54)19-12-21-45-37)41(58)50-22-13-18-31(50)42(59)49(3)33(24-27-14-8-6-9-15-27)43(60)51-23-20-29(53)25-32(51)38(55)48-36(44(61)62-4)28-16-10-7-11-17-28/h6-12,14-17,19,21,26,30-33,35-36,52,54H,5,13,18,20,22-25H2,1-4H3,(H,46,56)(H,47,57)(H,48,55) |
| InChIKey | SSNKWVKDKISGDX-UHFFFAOYSA-N |
| Mol Weight | 855.9 g/mol |
| Molecular Formula | C44H53N7O11 |
| Exact Mass | 855.380306 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DXItECkIb6K |
|---|---|
| Name | Glycine, N-[(3-hydroxy-2-pyridinyl)carbonyl]-L-threonyl-D-.alpha.-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-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 | 855.380305544 u |
| Formula | C44H53N7O11 |
| InChI | InChI=1S/C44H53N7O11/c1-5-30(46-39(56)35(26(2)52)47-40(57)37-34(54)19-12-21-45-37)41(58)50-22-13-18-31(50)42(59)49(3)33(24-27-14-8-6-9-15-27)43(60)51-23-20-29(53)25-32(51)38(55)48-36(44(61)62-4)28-16-10-7-11-17-28/h6-12,14-17,19,21,26,30-33,35-36,52,54H,5,13,18,20,22-25H2,1-4H3,(H,46,56)(H,47,57)(H,48,55) |
| InChIKey | SSNKWVKDKISGDX-UHFFFAOYSA-N |
| Molecular Weight | 855.946 g/mol |
| SMILES | C(N1C(C(NC(C(=O)OC)C2=CC=CC=C2)=O)CC(CC1)=O)(C(N(C(C1N(C(C(NC(C(NC(C2=NC=CC=C2O)=O)C(O)C)=O)CC)=O)CCC1)=O)C)CC=1C=CC=CC1)=O |