有机化学 结构分析

MS
ppm D(A) 5.994 D(B) 5.113 D(C) 5.286 D(D) 3.873 Hz J(A,B) 9.97 J(A,C) 16.79 J(A,D) 7.27 J(B,C) 1.20 J(B,D) -0.59 J(C,D) -1.21
H-NMR
ppm Int. Assign. 134.27 991 1 118.97 1000 2 32.77 862 3
% 5.1 3.6 3.1 2.6 4.2 15.6 1.4 2.1 1.2 1.4 1.1 2.0 48.4 5.6 2.1 100.0 8.6 1.5 10.4 1.0 1.1 1.6 1.4 16.0 1.7
A B C D E F
ppm 7.95 7.55 7.42 2.93 1.77 1.00
% 4.4 3.6 1.1 4.0 1.1 1.7 3.8 9.6 2.7 2.0 2.4
MS
M/z 63.0 65.0 74.0 75.0 77.0 78.0 79.0 80.0 89.0 91.0 103.0 105.0 106.0 107.0 108.0 115.0 117.0 118.0 136.0
MS
Parameter ppm D(A) 3.879 D(B) 2.526 Hz J(A,B) 2.62
H-NMR
ppm Int. Assign. 78.80 423 1 74.92 945 2 13.47 1000 3
C-NMR
IR
MS
H-NMR
C-NMR IR
10. Molecular Formula: C8H8O2 ,MS:136.2
1.4 2.3 2.4 14.7 3.0 1.1 11.9 6.7 16.2 3.1 7.5 2.6 5.9
63.0 65.0 74.0 76.0 77.0 78.0 79.0 80.0 91.0 103.0 104.0 105.0 106.0 107.0 120.0 121.0
1.5 1.2 1.0 1.0 12.9 4.7 23.2 1.7 1.5 2.6 4.8 4.5 100.0 8.8 6.2 1.5
1.3 1.6 1.7 2.6 1.8 5.6 13.0 8.7 10.0 1.3 2.0 1.4 3.8 11.9 11.6 12.6 1.4 3.9 2.5 3.7 38.1 5.1 3.7 20.1 3.0 1.3 19.0 2.6 100.0 75.0 6.8
Assign. A B C D
C-NMR
IR
MS
H-NMR
C-NMR
IR
3. C9H10O2
MS: 150.2
MS
M/Z 27.0 28.0 29.0 39.0 45.0 50.0 51.0 52.0 74.0 75.0 76.0 77.0 78.0 105.0 106.0 122.0 123.0 135.0 149.0 150.0 151.0
% 2.2 8.2 2.1 10.7 7.2 23.6 6.9 1.0 1.1 10.3 100.0 2.8 5.4 1.0 3.5 9.7 3.9 5.3 1.8 1.4 4.3 14.6 3.1 19.1 1.0 3.6 1.7 5.8
Assign. A B C D
Shift(ppm) 4.202 3.451 2.273 1.288
M/z 52.0 62.0 63.0 64.0 65.0 77.0 78.0 79.0 80.0 89.0 90.0 91.0 92.0 105.0 107.0 108.0 109.0 150.0 151.0
% 2.3 1.3 4.4 1.4 12.3 13.6 3.9 26.6 2.7 11.7 38.4 50.0 4.3 4.5 18.1 100.0 7.8 34.1 3.5
% 5.1 7.2 1.7 11.0 1.1 8.3 1.3 19.2 3.1 100.0 2.6 1.4 1.4 24.9 42.6 3.5 1.9 1.3 17.7 1.0 19.0 1.4
Assign. A B C D
Shift(ppm) 2.312 2.133 2.123 0.926
H-NMR
H-NMR
ppm 200.22 137.18 132.84 128.55 128.03 40.47 17.77 13.88
Int. Assign. 199 1 249 2 468 3 836 4 1000 5 328 6 313 7 299 8
C13-NMR
IR
MS
H-NMR
C-NMR
IR
2. C6H12O ，MS: 100)
% 3.8 1.0 3.3 1.2 1.5 5.4 16.0 1.0 1.6 1.2 2.4 40.6 4.0 100.0 9.1 30.7 2.6 1.0 1.7 21.8 2.3
Assign. A B C D E
Shift(ppm) 8.05 7.52 7.41 4.355 1.380
H-NMR
C-NMR
IR
Fra Baidu bibliotek
H-NMR MS
C-NMR
IR
8.Molecular Formula: C3H5Br ,MS:121
M/Z 15.0 26.0 27.0 37.0 38.0 39.0 40.0 41.0 42.0 120.0 122.0
% 2.8 2.1 2.8 2.9 5.7 46.7 5.2 100.0 3.5 8.0 8.2
C-NMR
IR
11.
C6H10O3, MS:130.1
MS
M/Z 14.0 15.0 26.0 27.0 28.0 29.0 31.0 39.0 41.0 42.0 43.0 44.0 45.0 46.0 58.0 60.0 61.0 69.0 70.0 73.0 84.0 85.0 87.0 88.0 89.0 102.0 115.0 130.0
MS
15.0 27.0 28.0 29.0 37.0 38.0 39.0 50.0 51.0 52.0 53.0 61.0 62.0 63.0 64.0 65.0 66.0 74.0 75.0 76.0 77.0 78.0 79.0 92.0 93.0 105.0 107.0 108.0 135.0 136.0 137.0
M/Z 15.0 18.0 27.0 28.0 29.0 31.0 32.0 38.0 39.0 41.0 43.0 44.0 45.0 45.5 50.0 51.0
% 4.2 3.2 1.9 5.6 1.0 1.7 1.7 1.1 7.7 2.2 40.3 1.2 1.0 1.5 3.5 9.1
ppm 166.54 132.80 130.62 129.57 128.34 60.90 14.33
Int. Assign. 194 1 418 2 244 3 1000 4 801 5 353 6 294 7
C-NMR
液膜
CCl4 溶液
H-NMR MS
C-NMR
IR
4. C9H10O2
MS: 150.2
ppm Int. Assign. 208.57 375 1 52.80 596 2 30.32 505 3 24.68 663 4 22.55 1000 5
C-NMR
IR
MS
H-NMR
C-NMR IR
6. C8H11N ，MS: 121.2
15.0 18.0 27.0 28.0 39.0 41.0 42.0 43.0 44.0 50.0 51.0 52.0 53.0
H-NMR
ppm Int. Assign. 200.67 280 1 175.55 50 7 172.72 50 8 167.24 450 2 89.79 80 9 61.29 770 3 59.93 90 10 50.11 1000 4 30.06 570 5 21.12 70 11 14.30 70 12 14.13 560 6
A B C D E F G
*1 *1
ppm 5.54 5.36 3.626 2.32 2.07 1.96 0.98
H-NMR
ppm 134.53 124.70 62.22 30.75 20.71 14.33
Int. Assign. 990 1 1000 2 955 3 910 4 811 5 711 6
MS
Assign. Shift(ppm) A 1.355 B 4.050 C 1.87 D 7.18 to 7.38
(+-)-alpha-methylbenzylamine
H-NMR L-(-)-alpha-methylbenzylamine
Assign. Shift(ppm) A 7.48 to 7.04 B 4.06 C 1.56 D 1.356
Shift(ppm) 9.861 7.816 6.984 3.856
H-NMR
ppm Int. Assign. 190.70 517 6 164.63 187 5 131.93 1000 4 129.97 239 3 114.33 828 2 55.53 344 1
C-NMR
IR
MS
H-NMR
% 1.5 1.2 1.7 18.4 2.6 14.8 22.6 1.9 22.0 4.2 100.0 25.9 6.4 8.2 2.6 1.5 2.4 1.1 9.3 11.2 39.4 9.0 16.7 1.9 1.7 1.0 73.0 7.2 26.1 10.8 2.5 3.6 5.9 46.5 3.3 2.6
ppm 147.74 128.39 126.70 125.65 51.23 25.66
Int. Assign. 178 1 1000 2 541 3 941 4 465 5 292 6
C-NMR
IR
MS
H-NMR
C-NMR
IR
7. C9H12O ，MS: 136.2
M/z 27.0 29.0 31.0 39.0 41.0 43.0 50.0 51.0 52.0 53.0 57.0
MS
Assign. A B C
Shift(ppm) 7.33 5.085 2.064
H-NMR
ppm 170.70 136.14 128.56 128.24 66.24 20.82
Int. Assign. 204 1 199 2 776 3 1000 4 328 5 204 6
C-NMR
IR
MS
H-NMR
C-NMR IR
5. C6H12O, MS:100.2
MS
M/z 15.0 27.0 28.0 29.0 31.0 39.0 40.0 41.0 42.0 43.0 44.0 55.0 56.0 57.0 58.0 59.0 67.0 72.0 85.0 86.0 100.0 101.0
C-NMR
MS
H-NMR
C-NMR IR
9. Molecular Formula: C3H3Br MS:119
M/Z 25.0 26.0 36.0 37.0 38.0 39.0 40.0 79.0 81.0 117.0 118.0 119.0 120.0 166.0
% 1.4 1.1 2.3 13.3 24.1 100.0 3.4 2.7 2.7 1.2 24.3 1.8 23.1 1.6
结构分析
H-NMR MS
C-NMR IR
1. C10H12O MS:
148
MS
M/Z 27.0 39.0 41.0 43.0 50.0 51.0 52.0 55.0 65.0 74.0 75.0 76.0 77.0 78.0 91.0 105.0 106.0 119.0 120.0 121.0 130.0 133.0 147.0 148.0 149.0
% 2.2 1.8 1.4 1.1 28.9 7.2 58.0 4.3 1.1 5.7 1.5 5.6 1.1 100.0 7.4 2.6 5.4 3.8 9.2
Assign. Shift(ppm) A 7.38 to 7.18 B 4.528 C 2.19 D 1.74 E 0.89
H-NMR
ppm Int. Assign. 145.23 245 1 128.78 917 2 127.82 441 3 126.54 1000 4 76.34 583 5 32.34 505 6 10.56 456 7
MS
M/Z 15.0 18.0 26.0 27.0 28.0 29.0 31.0 38.0 39.0 40.0 41.0 42.0 43.0 44.0 45.0 50.0 51.0 52.0 53.0 54.0 55.0 56.0 57.0 58.0 65.0 66.0 67.0 68.0 69.0 70.0 71.0 72.0 81.0 82.0 83.0 100.0