| SpectraBase Compound ID | KGwnP5fUjwY |
|---|---|
| InChI | InChI=1S/C31H38N2O4/c1-22-18-29(34)33(30(22)35)28-16-8-6-14-26(28)31(36)37-21-24-19-25-13-5-7-15-27(25)32(20-24)17-9-12-23-10-3-2-4-11-23/h2-4,6,8,10-11,14,16,22,24-25,27H,5,7,9,12-13,15,17-21H2,1H3/t22?,24-,25+,27+/m1/s1 |
| InChIKey | SBJYHTHVMIZGRL-MHDSZHRJSA-N |
| Mol Weight | 502.7 g/mol |
| Molecular Formula | C31H38N2O4 |
| Exact Mass | 502.283158 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6Bzq2SAP80F |
|---|---|
| Name | 2-(3-Methyl-2,5-dioxo-pyrrolidin-1-yl)-benzoic acid (3R,4as,8as)-1-(3-phenyl-propyl)-decahydro-quinolin-3-ylmethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 502.283157708 u |
| Formula | C31H38N2O4 |
| InChI | InChI=1S/C31H38N2O4/c1-22-18-29(34)33(30(22)35)28-16-8-6-14-26(28)31(36)37-21-24-19-25-13-5-7-15-27(25)32(20-24)17-9-12-23-10-3-2-4-11-23/h2-4,6,8,10-11,14,16,22,24-25,27H,5,7,9,12-13,15,17-21H2,1H3/t22?,24-,25+,27+/m1/s1 |
| InChIKey | SBJYHTHVMIZGRL-MHDSZHRJSA-N |
| Molecular Weight | 502.655 g/mol |
| SMILES | C1(N(C(C(C1)C)=O)C=1C(C(OC[C@]2(CN(CCCC3=CC=CC=C3)[C@@]3([C@](C2)(CCCC3)[H])[H])[H])=O)=CC=CC1)=O |