N
X
C
O
N
S
Hal
Solvents
Natural
Products
P Si
C
C
C C
C
C
170
5 1 H NMR
170
5 1 H NMR
Estimation of 1 H Chemical Shifts of Substituted Alkanes (δ in ppm)
CH 3
CH 2
CH
Substituent
(R 1 , R 2 , R 3 )
CH 3
CH 2
CH
Z α
Z β
Z α
Z β
Z α
Z β
–C
0.00 0.05
0.00 -0.06
0.17 -0.01
–C=C
0.85 0.20
0.63
0.00
0.68 0.03
–C– – – C–
0.94 0.32
0.70
0.13
1.04
–phenyl
1.51 0.38
1.22
0.29
1.28 0.38
–F
3.41 0.41
2.76
0.16
1.83 0.27
–Cl
2.20 0.63
2.05
0.24
1.98 0.31
–Br
1.83 0.83
1.97
0.46
2.44 0.41
–I
1.30 1.02
1.80
0.53
2.46 0.15
–OH
2.53 0.25
2.20
0.15
1.73 0.08
–O–C
2.38 0.25
2.04
0.13
1.85 0.32
–OC=C
2.64 0.36
2.63
0.33
2.00 0.30
–O–phenyl
2.87 0.47
2.61
0.38
2.20 0.50
–O–CO–
2.81 0.44
2.83
0.24
2.47 0.59
–N
1.61 0.14
1.32
0.22
1.13 0.23
–N +
2.44 0.39
1.91
0.40
1.78 0.56
–N–CO–
1.88 0.34
1.63
0.22
2.10 0.62
–NO 2
3.43 0.65
3.08
0.58
2.31
–C– – – N
1.12 0.45
1.08
0.33
1.00
–NCS
2.51 0.54
2.20
0.36
1.94 0.60
–S–
1.14 0.45
1.23
0.26
1.06 0.31
–S–CO–
1.41 0.37
1.54
0.63
1.31 0.19
–S(O)–
1.64 0.36
1.24
0.30
1.25
–S(O) 2 –
1.98 0.42
2.08
0.52
1.50 0.40
–SCN
1.75 0.66
1.62
1.64
–CHO
1.34 0.21
1.07
0.29
0.86 0.22
–CO–
1.23 0.20
1.12
0.24
–COOH
1.22 0.23
0.90
0.23
0.87 0.32
–COO–
1.15 0.28
0.92
0.35
0.83 0.63
–CO–N
1.16 0.28
0.85
0.24
0.94 0.30
–COCl
1.94 0.22
1.51
0.25
C
X
O
N
S
O
||
C
δ CH 3 R 1 = 0.86 + Z α
δ CH 3 CR 1 R 2 R 3 = 0.86 + ∑
i
Z β i
δ CH 2 = 1.37 + ∑
i
Z α i
+ ∑
j
Z β j
δ CH = 1.50 + ∑
i
Z α i
+ ∑
j
Z β j