![3-({[3-(ethoxycarbonyl)-5-propyl-2-thienyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid](/api/spectrum/JkcMxXcLkkL/structure.png?h=300&w=458 "3-({[3-(ethoxycarbonyl)-5-propyl-2-thienyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid")
| SpectraBase Compound ID | AHxWVfl1Mqr |
|---|---|
| InChI | InChI=1S/C18H23NO6S/c1-3-5-9-8-10(18(23)24-4-2)16(26-9)19-15(20)13-11-6-7-12(25-11)14(13)17(21)22/h8,11-14H,3-7H2,1-2H3,(H,19,20)(H,21,22)/t11-,12+,13+,14+/m0/s1 |
| InChIKey | WZHXSPWZDFLGBW-REWJHTLYSA-N |
| Mol Weight | 381.44 g/mol |
| Molecular Formula | C18H23NO6S |
| Exact Mass | 381.124609 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JkcMxXcLkkL |
|---|---|
| Name | 3-({[3-(ethoxycarbonyl)-5-propyl-2-thienyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 381.124608633 u |
| Formula | C18H23NO6S |
| InChI | InChI=1S/C18H23NO6S/c1-3-5-9-8-10(18(23)24-4-2)16(26-9)19-15(20)13-11-6-7-12(25-11)14(13)17(21)22/h8,11-14H,3-7H2,1-2H3,(H,19,20)(H,21,22)/t11-,12+,13+,14+/m0/s1 |
| InChIKey | WZHXSPWZDFLGBW-REWJHTLYSA-N |
| Molecular Weight | 381.443 g/mol |
| SMILES | N(C1=C(C=C(CCC)S1)C(=O)OCC)C([C@]1([C@](C(=O)O)([C@@]2(O[C@]1(CC2)[H])[H])[H])[H])=O |