![(2S,3R)-[2-({3-Endo-[1-(benzyloxycrbonylmethylcarbamoyl)-2-phenylethylcarbomoyl]bicyclo[2.2.1]heptane-2-endo-carbonyl}amino)-3-phenylpropionylamino]propionic acid methyl ester](/api/spectrum/IiyfVRYZxaZ/structure.png?h=300&w=458 "(2S,3R)-[2-({3-Endo-[1-(benzyloxycrbonylmethylcarbamoyl)-2-phenylethylcarbomoyl]bicyclo[2.2.1]heptane-2-endo-carbonyl}amino)-3-phenylpropionylamino]propionic acid methyl ester")
| SpectraBase Compound ID | BjOV7osjIj8 |
|---|---|
| InChI | InChI=1S/C40H46N4O8/c1-51-33(45)19-20-41-37(47)31(21-26-11-5-2-6-12-26)43-39(49)35-29-17-18-30(23-29)36(35)40(50)44-32(22-27-13-7-3-8-14-27)38(48)42-24-34(46)52-25-28-15-9-4-10-16-28/h2-16,29-32,35-36H,17-25H2,1H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t29-,30+,31?,32?,35-,36-/m0/s1 |
| InChIKey | DVHHXNJGFHIVRQ-CKACNTMRSA-N |
| Mol Weight | 710.8 g/mol |
| Molecular Formula | C40H46N4O8 |
| Exact Mass | 710.331564 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IiyfVRYZxaZ |
|---|---|
| Name | (2S,3R)-[2-({3-Endo-[1-(benzyloxycrbonylmethylcarbamoyl)-2-phenylethylcarbomoyl]bicyclo[2.2.1]heptane-2-endo-carbonyl}amino)-3-phenylpropionylamino]propionic acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 710.331564449 u |
| Formula | C40H46N4O8 |
| InChI | InChI=1S/C40H46N4O8/c1-51-33(45)19-20-41-37(47)31(21-26-11-5-2-6-12-26)43-39(49)35-29-17-18-30(23-29)36(35)40(50)44-32(22-27-13-7-3-8-14-27)38(48)42-24-34(46)52-25-28-15-9-4-10-16-28/h2-16,29-32,35-36H,17-25H2,1H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t29-,30+,31?,32?,35-,36-/m0/s1 |
| InChIKey | DVHHXNJGFHIVRQ-CKACNTMRSA-N |
| SMILES | C([C@]1([C@@](C(NC(C(=O)NCCC(=O)OC)CC2=CC=CC=C2)=O)([C@@]2(C[C@]1(CC2)[H])[H])[H])[H])(NC(C(NCC(=O)OCC1=CC=CC=C1)=O)CC1=CC=CC=C1)=O |