![L-Tryptophan, 6-methoxy-2-[3-methyl-1-oxo-3-(phenylthio)butyl]-N-[1-[(2,2,2-trichloroethoxy)carbonyl]-L-prolyl]-, methyl ester](/api/spectrum/25CPEO3F9wc/structure.png?h=300&w=458 "L-Tryptophan, 6-methoxy-2-[3-methyl-1-oxo-3-(phenylthio)butyl]-N-[1-[(2,2,2-trichloroethoxy)carbonyl]-L-prolyl]-, methyl ester")
| SpectraBase Compound ID | IKvVuMMDGRp |
|---|---|
| InChI | InChI=1S/C32H36Cl3N3O7S/c1-31(2,46-20-9-6-5-7-10-20)17-26(39)27-22(21-13-12-19(43-3)15-23(21)36-27)16-24(29(41)44-4)37-28(40)25-11-8-14-38(25)30(42)45-18-32(33,34)35/h5-7,9-10,12-13,15,24-25,36H,8,11,14,16-18H2,1-4H3,(H,37,40)/t24-,25-/m0/s1 |
| InChIKey | XFCSMDOVMVMJIX-DQEYMECFSA-N |
| Mol Weight | 713.1 g/mol |
| Molecular Formula | C32H36Cl3N3O7S |
| Exact Mass | 711.133955 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 25CPEO3F9wc |
|---|---|
| Name | L-Tryptophan, 6-methoxy-2-[3-methyl-1-oxo-3-(phenylthio)butyl]-N-[1-[(2,2,2-trichloroethoxy)carbonyl]-L-prolyl]-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 711.133954778 u |
| Formula | C32H36Cl3N3O7S |
| InChI | InChI=1S/C32H36Cl3N3O7S/c1-31(2,46-20-9-6-5-7-10-20)17-26(39)27-22(21-13-12-19(43-3)15-23(21)36-27)16-24(29(41)44-4)37-28(40)25-11-8-14-38(25)30(42)45-18-32(33,34)35/h5-7,9-10,12-13,15,24-25,36H,8,11,14,16-18H2,1-4H3,(H,37,40)/t24-,25-/m0/s1 |
| InChIKey | XFCSMDOVMVMJIX-DQEYMECFSA-N |
| Molecular Weight | 713.073 g/mol |
| SMILES | C1(=C(NC=2C1=CC=C(OC)C2)C(CC(SC=1C=CC=CC1)(C)C)=O)C[C@](NC([C@]1(N(C(OCC(Cl)(Cl)Cl)=O)CCC1)[H])=O)(C(=O)OC)[H] |