15 1 0 0 0 0M ZZC 1 5M ZZC 2 6M ZZC 3 4M ZZC 4 1M ZZC 5 3M ZZC 6 2M CHG 2 7 1 8 -
1M ZZC 7 9M ZZC 8 14M ZZC 9 10M ZZC 10 7M ZZC 11 8M ZZC 12 11M ZZC 13 12M ZZC
14 13M END> <ID>2
> <solvent>d6-DMSO> <SHIFT1>2,9.6,0.0> <SHIFT2>3,8.91,0.0>
<SHIFT3>6,9.11,0.0> <SHIFT4>10,2.75,0.0> <SHIFT5>11,1.17,0.0>
<SHIFT6>12,2.41,0.0> <SHIFTS>6$$$$
ChemNMR Limitations
The program handles the following elements and isotopes:
H, D, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga,
Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd,
Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Fr, Ra, Ac,
Th, Pa, U, Nep, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No, Lr.
Functional groups are expanded automatically.
In the case of
1
H NMR, it estimates shifts of about 90% of all CH
x
-groups with a standard deviation of 0.2.-0.3
ppm. The use of polar solvents may strongly increase these deviations. It does not estimate shifts of hydrogen
atoms bonded to heteroatoms because they are significantly affected by solvents, concentration, impurities, and
steric effects.
In case of
13
C NMR, it estimates over 95% of the shifts with a mean deviation of -0.29 ppm and standard deviation
of 2.8 ppm.
NMR References
Sources for ChemDraw NMR data include the following publications:
Fürst, A.; Pretsch, E. Anal. Chim. Acta 1990, 229, 17.
Pretsch, E.; Fürst, A.; Badertscher M.; Bürgin, R.; Munk, M. E. J. Chem. Inf. Comp. Sci. 1992, 32, 291-295.
Bürgin Schaller, R.; Pretsch, E. Anal. Chim. Acta 1994, 290, 295.
Bürgin Schaller, R.; Arnold, C.; Pretsch, E. Anal. Chim. Acta 1995, 312, 95-105.
Bürgin Schaller, R.; Munk, M. E.; Pretsch, E. J.Chem. Inf. Comput. Sci.1996, 36, 239-243.
ChemDraw 17.0
Chapter 12: Chemistry Features 216 of 369