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Ecgonine, heptafluorobutyrate, ethyl ester

View entire compound with spectra: 1 NMR

Ecgonine, heptafluorobutyrate, ethyl ester
SpectraBase Compound ID 4lOjESv20uf
InChI InChI=1S/C15H18F7NO4/c1-3-26-11(24)10-8-5-4-7(23(8)2)6-9(10)27-12(25)13(16,17)14(18,19)15(20,21)22/h7-10H,3-6H2,1-2H3/t7-,8+,9-,10+/m0/s1
InChIKey NZJNLZSRYMMGQW-QCLAVDOMSA-N
Mol Weight 409.3 g/mol
Molecular Formula C15H18F7NO4
Exact Mass 409.112405 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5XW8gPIDtrX
Name Ecgonine, heptafluorobutyrate, ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 409.112405201 u
Formula C15H18F7NO4
InChI InChI=1S/C15H18F7NO4/c1-3-26-11(24)10-8-5-4-7(23(8)2)6-9(10)27-12(25)13(16,17)14(18,19)15(20,21)22/h7-10H,3-6H2,1-2H3/t7-,8+,9-,10+/m0/s1
InChIKey NZJNLZSRYMMGQW-QCLAVDOMSA-N
Molecular Weight 409.301 g/mol
SMILES [C@@]1([C@@]2(N([C@](C[C@@]1(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)[H])(CC2)[H])C)[H])(C(OCC)=O)[H]