(1β,2α,4α,5β,6β)-3,8-Dioxatricyclo[3.2.1.02,4]octane-6-carbonitrile(81800-80-8) ¹H NMR

Product Name(1β,2α,4α,5β,6β)-3,8-Dioxatricyclo[3.2.1.02,4]octane-6-carbonitrile

CAS 81800-80-8

Molecular FormulaC7H7NO2

Molecular Weight137.13598

InChIInChI=1S/C7H7NO2/c8-2-3-1-4-6-7(10-6)5(3)9-4/h3-7H,1H2/t3-,4-,5+,6-,7+/m1/s1

InChIKey UEXXXELIOZRBTE-ZFYZTMLRSA-N

SmilesO1[C@]2([H])[C@@]3([H])C([H])([H])[C@]([H])(C#N)[C@@]([H])([C@]12[H])O3

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¹HNMR

    Parameter     ppm  Hz

      D(A)         3.33
     
      D(B)         4.68
      D(C)         4.78
      D(D)         2.65
      D(E)         2.10
      D(F)         1.98
       J(B,C)          0.00
       J(B,D)          0.00
       J(B,E)          3.4
       J(B,F)          1.0
       J(C,D)          0.0
       J(C,E)          0.00
       J(C,F)          0.00
       J(D,E)          5.0
       J(D,F)          8.6
       J(E,F)        -12.3
     
     MARFISI,C. ET AL. ORG.MAGN.RESON. 17, 239 (1981)

Spectral Code: 1H NMR : parameter in CDCl3

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(1β,2α,4α,5β,6β)-3,8-Dioxatricyclo[3.2.1.02,4]octane-6-carbonitrile(81800-80-8) 1H NMR

(1β,2α,4α,5β,6β)-3,8-Dioxatricyclo[3.2.1.02,4]octane-6-carbonitrile(81800-80-8) ¹H NMR