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Neoechinulin A, acetate

View entire compound with spectra: 1 NMR

Neoechinulin A, acetate
SpectraBase Compound ID CvMmr79OtiH
InChI InChI=1S/C21H23N3O3/c1-6-21(4,5)18-15(14-9-7-8-10-16(14)22-18)11-17-20(27)24(13(3)25)12(2)19(26)23-17/h6-12,22H,1H2,2-5H3,(H,23,26)/b17-11-/t12-/m0/s1
InChIKey HKDCYEBFOQDGDT-UEMWTREESA-N
Mol Weight 365.43 g/mol
Molecular Formula C21H23N3O3
Exact Mass 365.173942 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CBcSICKTnaG
Name Neoechinulin A, acetate
Comments Computed using HOSE algorithm
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Exact Mass 365.173941610 u
Formula C21H23N3O3
InChI InChI=1S/C21H23N3O3/c1-6-21(4,5)18-15(14-9-7-8-10-16(14)22-18)11-17-20(27)24(13(3)25)12(2)19(26)23-17/h6-12,22H,1H2,2-5H3,(H,23,26)/b17-11-/t12-/m0/s1
InChIKey HKDCYEBFOQDGDT-UEMWTREESA-N
Molecular Weight 365.433 g/mol
SMILES C1=CC=C2NC(=C(C2=C1)\C=C\1NC([C@@](N(C1=O)C(=O)C)(C)[H])=O)C(C=C)(C)C