1-Chloro(2,2,3,3,4,4,5,5-2H8)cyclohexane
产品名称
1-Chloro(2,2,3,3,4,4,5,5-2H8)cyclohexane
CAS号68375-88-2
分子式C6H3ClD8
分子量126.653834224
InChIInChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2/i1D2,2D2,3D2,4D2
InChIKeyUNFUYWDGSFDHCW-SVYQBANQSA-N
SmilesC1([2H])([2H])CC(Cl)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
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Parameter ppm Hz
D(A) 4.505
D(B) 1.937
D(C) 1.716
J(A,B) 3.05
J(A,C) 2.97
J(B,C) -14.60
HOEFNER,D. ET AL. ORG.MAGN.RESON. 11, 179 (1978)
DEUTERIUM DECOUPLED.
Spectral Code: 1H NMR : parameter in CFCl3(AXIAL FORM at -117.0C)