| SpectraBase Compound ID | 3XsZCoIm4KY |
|---|---|
| InChI | InChI=1S/C26H34N2O4/c1-3-4-13-27-16-19(15-20-9-5-7-11-22(20)27)17-32-26(31)21-10-6-8-12-23(21)28-24(29)14-18(2)25(28)30/h6,8,10,12,14,19-20,22H,3-5,7,9,11,13,15-17H2,1-2H3/t19-,20+,22+/m1/s1 |
| InChIKey | KTLWXVRUSYJPCB-URVUXULASA-N |
| Mol Weight | 438.6 g/mol |
| Molecular Formula | C26H34N2O4 |
| Exact Mass | 438.251858 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ITKqzcUnuOO |
|---|---|
| Name | 2-(3-Methyl-2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-benzoic acid (3R,4as,8as)-1-butyl-decahydro-quinolin-3-ylmethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 438.251857579 u |
| Formula | C26H34N2O4 |
| InChI | InChI=1S/C26H34N2O4/c1-3-4-13-27-16-19(15-20-9-5-7-11-22(20)27)17-32-26(31)21-10-6-8-12-23(21)28-24(29)14-18(2)25(28)30/h6,8,10,12,14,19-20,22H,3-5,7,9,11,13,15-17H2,1-2H3/t19-,20+,22+/m1/s1 |
| InChIKey | KTLWXVRUSYJPCB-URVUXULASA-N |
| Molecular Weight | 438.568 g/mol |
| SMILES | C1(N(C(C(=C1)C)=O)C=1C(C(OC[C@]2(CN(CCCC)[C@@]3([C@](C2)(CCCC3)[H])[H])[H])=O)=CC=CC1)=O |