![5-[4-[N-[(2R/S)-(6-Benzyloxy-2,5,7,8-tetramethylchroman-2-ylmethyl)-(2S)-pyrrolidine-2-methoxy]phenylmethylene]thiazolidine-2,4-dione maleate](/api/spectrum/2liTFtxNgCU/structure.png?h=300&w=458 "5-[4-[N-[(2R/S)-(6-Benzyloxy-2,5,7,8-tetramethylchroman-2-ylmethyl)-(2S)-pyrrolidine-2-methoxy]phenylmethylene]thiazolidine-2,4-dione maleate")
| SpectraBase Compound ID | JLIWNRLwuME |
|---|---|
| InChI | InChI=1S/C36H40N2O5S.C4H4O4/c1-23-24(2)33-30(25(3)32(23)42-20-27-9-6-5-7-10-27)16-17-36(4,43-33)22-38-18-8-11-28(38)21-41-29-14-12-26(13-15-29)19-31-34(39)37-35(40)44-31;5-3(6)1-2-4(7)8/h5-7,9-10,12-15,19,28H,8,11,16-18,20-22H2,1-4H3,(H,37,39,40);1-2H,(H,5,6)(H,7,8)/b31-19-;2-1-/t28-,36?;/m0./s1 |
| InChIKey | HIKVXCURJQIGHL-FQKXGDNDSA-N |
| Mol Weight | 728.9 g/mol |
| Molecular Formula | C40H44N2O9S |
| Exact Mass | 728.276752 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2liTFtxNgCU |
|---|---|
| Name | 5-[4-[N-[(2R/S)-(6-Benzyloxy-2,5,7,8-tetramethylchroman-2-ylmethyl)-(2S)-pyrrolidine-2-methoxy]phenylmethylene]thiazolidine-2,4-dione maleate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 728.276752170 u |
| Formula | C40H44N2O9S |
| InChI | InChI=1S/C36H40N2O5S.C4H4O4/c1-23-24(2)33-30(25(3)32(23)42-20-27-9-6-5-7-10-27)16-17-36(4,43-33)22-38-18-8-11-28(38)21-41-29-14-12-26(13-15-29)19-31-34(39)37-35(40)44-31;5-3(6)1-2-4(7)8/h5-7,9-10,12-15,19,28H,8,11,16-18,20-22H2,1-4H3,(H,37,39,40);1-2H,(H,5,6)(H,7,8)/b31-19-;2-1-/t28-,36?;/m0./s1 |
| InChIKey | HIKVXCURJQIGHL-FQKXGDNDSA-N |
| Molecular Weight | 728.857 g/mol |
| SMILES | C(\C=C/C(=O)O)(=O)O.C1(NC(\C(S1)=C\C1=CC=C(OC[C@]2(N(CC3(OC4=C(C(C)=C(C(=C4CC3)C)OCC3=CC=CC=C3)C)C)CCC2)[H])C=C1)=O)=O |