![N-{2-[(S)-1-N-[(9H)-Fluoren-9-ylmethoxy)carbonyl]amino-2-methylpropyl]-4H-3,1-benzoxazin-4-ylidene}-D-tryptophan methyl ester](/api/spectrum/Jox2jEgddkk/structure.png?h=300&w=458 "N-{2-[(S)-1-N-[(9H)-Fluoren-9-ylmethoxy)carbonyl]amino-2-methylpropyl]-4H-3,1-benzoxazin-4-ylidene}-D-tryptophan methyl ester")
| SpectraBase Compound ID | 75N2KwAo1BB |
|---|---|
| InChI | InChI=1S/C39H36N4O5/c1-23(2)35(43-39(45)47-22-31-28-15-6-4-13-26(28)27-14-5-7-16-29(27)31)37-41-33-19-11-9-17-30(33)36(48-37)42-34(38(44)46-3)20-24-21-40-32-18-10-8-12-25(24)32/h4-19,21,23,31,34-35,40H,20,22H2,1-3H3,(H,43,45)/b42-36-/t34?,35-/m0/s1 |
| InChIKey | YSMJPONBVGHQTK-VKXZVSJASA-N |
| Mol Weight | 640.7 g/mol |
| Molecular Formula | C39H36N4O5 |
| Exact Mass | 640.26857 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Jox2jEgddkk |
|---|---|
| Name | N-{2-[(S)-1-N-[(9H)-Fluoren-9-ylmethoxy)carbonyl]amino-2-methylpropyl]-4H-3,1-benzoxazin-4-ylidene}-D-tryptophan methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 640.268570270 u |
| Formula | C39H36N4O5 |
| InChI | InChI=1S/C39H36N4O5/c1-23(2)35(43-39(45)47-22-31-28-15-6-4-13-26(28)27-14-5-7-16-29(27)31)37-41-33-19-11-9-17-30(33)36(48-37)42-34(38(44)46-3)20-24-21-40-32-18-10-8-12-25(24)32/h4-19,21,23,31,34-35,40H,20,22H2,1-3H3,(H,43,45)/b42-36-/t34?,35-/m0/s1 |
| InChIKey | YSMJPONBVGHQTK-VKXZVSJASA-N |
| Molecular Weight | 640.740 g/mol |
| SMILES | C=1(O\C(C=2C(N1)=CC=CC2)=N\C(C(=O)OC)CC1=CNC2=C1C=CC=C2)[C@@](NC(OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)=O)(C(C)C)[H] |