CNMR作业.docx
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CNMR作业
13C-NMR习题
1、根据所给13C-NMR谱，推导出A-I化合物分子结构式
A
CompoundName:
2-propanol
MolecularFormula:
C3H8O
CASRegistryNo.:
67-63-0
ppmInt.Assign.
64.047321
25.2910002
B
CompoundName:
1,1-dibromoethane
MolecularFormula:
C2H4Br2
CASRegistryNo.:
557-91-5
ppmInt.Assign.
39.045071
34.2310002
C
CompoundName:
1-pentyne
MolecularFormula:
C5H8
CASRegistryNo.:
627-19-0
ppmInt.Assign.
84.483931
68.319102
22.1010003
20.519254
13.399755
D
CompoundName:
pivaloylchloride
MolecularFormula:
C5H9ClO
CASRegistryNo.:
3282-30-2
ppmInt.Assign.
180.38431
49.341132
27.1110003
E
CompoundName:
glycine
MolecularFormula:
C2H5NO2
CASRegistryNo.:
56-40-6
ppmInt.Assign.
173.303261
42.5610002
F
CompoundName:
butyrophenone
MolecularFormula:
C10H12O
CASRegistryNo.:
495-40-9
ppmInt.Assign.
200.221991
137.182492
132.844683
128.558364
128.0310005
40.473286
17.773137
13.882998
G
CompoundName:
phthalaldehyde
MolecularFormula:
C8H6O2
CASRegistryNo.:
643-79-8
ppmInt.Assign.
192.469584*
136.424313*
133.829622
131.0910001
H
CompoundName:
p-anisylalcohol
MolecularFormula:
C8H10O2
CASRegistryNo.:
105-13-5
ppmInt.Assign.
159.481581
133.722772
128.5610003
114.237824
64.793865
55.403376
I
CompoundName:
tetralin
MolecularFormula:
C10H12
CASRegistryNo.:
119-64-2
ppmInt.Assign.
137.072665
129.117224
125.438013
29.3910002
23.269501
2、正丁醇（C4H10O）的另外三种醇异构体的噪声去偶13C-NMR谱如下A、B、C所示，试确定与各谱相应的醇的结构式并指出光谱中每个碳吸收信号的归属。
A
CompoundName:
2-methyl-2-propanol
MolecularFormula:
C4H10O
CASRegistryNo.:
75-65-0
ppmInt.Assign.
69.052641
31.2310002
B
CompoundName:
2-butanol
MolecularFormula:
C4H10O
CASRegistryNo.:
78-92-2
ppmInt.Assign.
69.2810001
32.078052
22.835603
10.015104
C
CompoundName:
2-methyl-1-propanol
MolecularFormula:
C4H10O
CASRegistryNo.:
78-83-1
ppmInt.Assign.
69.476911
30.846342
18.9910003
3、光谱D和C是分子式为C7H8O的二种异构体化合物的噪声去偶13C-NMR谱，试确定与各谱相应的化合物的分子结构式并指出各谱中每个峰的归属。
D
CompoundName:
m-cresol
MolecularFormula:
C7H8O
CASRegistryNo.:
108-39-4
ppmInt.Assign.
155.078207
139.927256
129.518955
121.868954
116.268603
112.5110002
21.245251
E
CompoundName:
anisole
MolecularFormula:
C7H8O
CASRegistryNo.:
100-66-3
ppmInt.Assign.
159.662255
129.5010004
120.724163
113.969092
55.063641
4、光谱F和G是分子式为C8H8O的二种异构体化合物的噪声去偶13C-NMR谱，试确定与各谱相应的化合物的分子结构式并指出各谱中每个峰对应的碳原子。
F
CompoundName:
acetophenone
MolecularFormula:
C8H8O
CASRegistryNo.:
98-86-2
ppmInt.Assign.
197.851741
137.232292
133.044633
128.568664*
128.2910005*
26.472596
G
CompoundName:
（1,2-epoxyethyl）benzene
MolecularFormula:
C8H8O
CASRegistryNo.:
96-09-3
ppmInt.Assign.
137.681766
128.479785
128.136104
125.4910003
52.263682
51.044041
5、根据所给光谱及数据，确定下列各化合物的分子结构式，并指出各峰的归属。
（1）
CompoundName:
propiophenone
MolecularFormula:
C9H10O
CASRegistryNo.:
93-55-0
ppmInt.Assign.
200.571801
137.022502
132.844703
128.5610004*
127.989805*
31.743806
8.232957
（2）
CompoundName:
ethylacrylate
MolecularFormula:
C5H8O2
CASRegistryNo.:
140-88-5
ppmInt.Assign.
166.183565
130.3110004
128.889553
60.487802
14.286101
（3）
CompoundName:
2,5-dimethoxybenzaldehyde
MolecularFormula:
C9H10O3
CASRegistryNo.:
93-02-7
ppmInt.Assign.
189.372931
156.733292
153.693603
125.034574
123.298115
113.387876
110.608607
56.1610008*
55.7610009*
（4）
CompoundName:
diethylphthalate
MolecularFormula:
C12H14O4
CASRegistryNo.:
84-66-2
ppmInt.Assign.
167.592541
132.373302
130.986433
128.876764
61.5910005
14.126226
（6）
CompoundName:
o-ethylaniline
MolecularFormula:
C8H11N
CASRegistryNo.:
578-54-1
ppmInt.Assign.
144.067101
128.319652
128.017903
126.7610004
118.719205
115.358956
23.938857
12.979358
6、根据所给1H-NMR及13C-NMR谱推导出各化合物的分子结构式，并指出各谱中的各峰归属。
13C-NMR谱中78ppm处的强度1:
1:
1的上重峰是由溶剂CDCl3所产生。
a
CompoundName:
crotonicacid
MolecularFormula:
C4H6O2
CASRegistryNo.:
3724-65-0
ppmInt.Assign.
172.355374
147.5510003
122.388212
18.087711
b
CompoundName:
1,3-dichlorobutane
MolecularFormula:
C4H8Cl2
CASRegistryNo.:
1190-22-3
Assign.Shift（ppm）
A4.25
B3.696
C2.123
D1.561
ppmInt.Assign.
55.029351
42.6710002*
41.829703*
25.177314
c
CompoundName:
5-chloro-2-pentanone
MolecularFormula:
C5H9ClO
CASRegistryNo.:
5891-21-4
Assign.Shift（ppm）
A3.578
B2.636
C2.173
D2.04
ppmInt.Assign.
207.423781
44.448212
40.229403
30.005474
26.4010005
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