![3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid](/api/spectrum/J0223kSKoPf/structure.png?h=300&w=458 "3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid")
| SpectraBase Compound ID | 6QuITOYN2qS |
|---|---|
| InChI | InChI=1S/C16H17NO6/c18-15(13-10-3-4-11(23-10)14(13)16(19)20)17-6-8-1-2-9-12(5-8)22-7-21-9/h1-2,5,10-11,13-14H,3-4,6-7H2,(H,17,18)(H,19,20)/t10-,11+,13+,14+/m0/s1 |
| InChIKey | XHVAQSUMCKGURD-OIMNJJJWSA-N |
| Mol Weight | 319.31 g/mol |
| Molecular Formula | C16H17NO6 |
| Exact Mass | 319.105587 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J0223kSKoPf |
|---|---|
| Name | 3-{[(1,3-benzodioxol-5-ylmethyl)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 | 319.105587265 u |
| Formula | C16H17NO6 |
| InChI | InChI=1S/C16H17NO6/c18-15(13-10-3-4-11(23-10)14(13)16(19)20)17-6-8-1-2-9-12(5-8)22-7-21-9/h1-2,5,10-11,13-14H,3-4,6-7H2,(H,17,18)(H,19,20)/t10-,11+,13+,14+/m0/s1 |
| InChIKey | XHVAQSUMCKGURD-OIMNJJJWSA-N |
| SMILES | OC([C@]1([C@](C(NCC2=CC=3OCOC3C=C2)=O)([C@@]2(CC[C@]1(O2)[H])[H])[H])[H])=O |