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3-{[3,5-bis(Isopropoxycarbonyl)anilino]carbonyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

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3-{[3,5-bis(Isopropoxycarbonyl)anilino]carbonyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SpectraBase Compound ID E8qC4svrdX9
InChI InChI=1S/C22H27NO8/c1-10(2)29-21(27)12-7-13(22(28)30-11(3)4)9-14(8-12)23-19(24)17-15-5-6-16(31-15)18(17)20(25)26/h7-11,15-18H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t15-,16+,17+,18+/m0/s1
InChIKey XBGRXJILLRDHNG-BSDSXHPESA-N
Mol Weight 433.46 g/mol
Molecular Formula C22H27NO8
Exact Mass 433.173667 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1kzYodDlBpU
Name 3-{[3,5-bis(Isopropoxycarbonyl)anilino]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 433.173666825 u
Formula C22H27NO8
InChI InChI=1S/C22H27NO8/c1-10(2)29-21(27)12-7-13(22(28)30-11(3)4)9-14(8-12)23-19(24)17-15-5-6-16(31-15)18(17)20(25)26/h7-11,15-18H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t15-,16+,17+,18+/m0/s1
InChIKey XBGRXJILLRDHNG-BSDSXHPESA-N
Molecular Weight 433.457 g/mol
SMILES OC([C@]1([C@](C(NC=2C=C(C(OC(C)C)=O)C=C(C(OC(C)C)=O)C2)=O)([C@]2(O[C@@]1(CC2)[H])[H])[H])[H])=O