Senyawa ethil hexyl p-metoxisinamate

NMR 1H
0.90

1.29
1.47

0.90

1.25

1.62

3.97

7.48

7.62
6.94

3.83

7.62

6.94

H
6.31

1.29

Estimation quality is indicated by color: good, medium, rough

4
PPM

Protocol of the H-1 NMR Prediction:

Node
CH

6.94

CH

7.62

CH

6.94

CH

7.62

CH2 3.97

CH3 3.83
CH

1.47

CH2 1.62

CH2 1.25
CH2 1.29
CH2 1.29
CH3 0.90
CH3 0.90
H

7.48

6.31

Shift

Base + Inc.
7.26
-0.49
-0.05
0.22
7.26
-0.11
0.04
0.43
7.26
-0.49
-0.05
0.22
7.26
-0.11
0.04
0.43
1.37
2.82
-0.04
-0.18
0.86
2.87
0.10
1.50
-0.01
-0.01
-0.01
1.37
0.24
-0.04
0.05
1.37
-0.08
-0.04
1.37
0.00
-0.08
1.37
0.00
-0.08
0.86
0.10
-0.06
0.86
0.10
-0.06
5.25
1.38
1.01
-0.16
5.25
0.36
0.78
-0.08

Comment (ppm rel. to TMS)

1-benzene
1 -O-C
1 -C=C
general corrections
1-benzene
1 -O-C
1 -C=C
general corrections
1-benzene
1 -O-C
1 -C=C
general corrections
1-benzene
1 -O-C
1 -C=C
general corrections
methylene
1 alpha -OC(=O)C=C
1 beta -C
general corrections
methyl
1 alpha -O-1:C*C*C*C*C*C*1
general corrections
methine
1 beta -C
1 beta -C
1 beta -C
methylene
1 beta -OC(=O)C=C
1 beta -C
general corrections
methylene
2 beta -C
1 beta -C
methylene
1 alpha -C
2 beta -C
methylene
1 alpha -C
2 beta -C
methyl
1 beta -C-R
general corrections
methyl
1 beta -C-R
general corrections
1-ethylene
1 -1:C*C*C*C*C*C*1 gem
1 -C(=O)O-R cis
general corrections
1-ethylene
1 -1:C*C*C*C*C*C*1 cis
1 -C(=O)O-R gem
general corrections

NMR

13

ChemNMR 13C Estimation

11.9

25.6
40.6

11.9

25.6

30.8

30.6

65.6

O
130.2

145.1

166.5

127.5

114.2

116.2
55.8

159.8

130.2
114.2

Estimation quality is indicated by color: good, medium, rough

180

160

140

120

100
PPM

80

60

40

20

Protocol of the C- 13 NMR Prediction:

Node

Shift

159. 8

127. 5

CH

114. 2

CH

130. 2

CH

114. 2

CH

130. 2

166. 5

CH2 65.6

CH3 55.8

CH

145. 1

CH

116. 2

CH

40.6

CH2 30.6

CH2 30.8

CH2 25.6

CH2 25.6

CH3 11.9

CH3 11.9

Base + Inc.
128.5
33.5
-0.8
-1.4
128.5
-7.7
6.4
0.3
128.5
-14.4
-0.1
0.2
128.5
1.0
-2.3
3.0
128.5
-14.4
-0.1
0.2
128.5
1.0
-2.3
3.0
166.0
4.0
-5.0
1.5
-2.3
9.1
54.9
9.4
-2.1
-2.5
0.6
-1.5
-2.3
49.0
9.3
-0.2
123.3
12.5
7.0
2.3
123.3
-11.0
5.3
-1.4
-2.3
27.3
28.2
-2.5
0.0
-10.1
-2.3
18.2
9.4
6.5
-5.0
0.4
0.6
2.8
-2.3
18.2
28.2
-5.0
-6.0
-2.3
-2.3
18.2
18.8
-5.0
0.3
-4.4
-2.3
18.2
18.8
-5.0
0.3
-4.4
-2.3
9.1
9.4
-5.0
0.6
0.1
-2.3
9.1
9.4
-5.0
0.6
0.1

Comment (pp m rel. to TMS)

1-benzene
1 -O-C
1 -C=C
general correction s
1-benzene
1 -O-C
1 -C=C
general correction s
1-benzene
1 -O-C
1 -C=C
general correction s
1-benzene
1 -O-C
1 -C=C
general correction s
1-benzene
1 -O-C
1 -C=C
general correction s
1-benzene
1 -O-C
1 -C=C
general correction s
1-carboxyl
1 -C=C
1 -C fro m O-carbox yl
general correction s
aliphatic
1 alpha -C
1 alpha -O-C=O
1 beta - C
1 gamma -C=C
1 gamma -C
2 delta -C
general correction s
aliphatic
1 alpha -O
1 beta - 1:C*C*C*C* C*C*1
general correction s
1-ethylene
1 -1:C*C *C*C*C*C*1
1 -C(=O) -O-C-C
general correction s
1-ethylene
1 -1:C*C *C*C*C*C*1
1 -C(=O) -O-C-C
general correction s
aliphatic
3 alpha -C
3 beta - C
1 gamma -C
1 delta -O-C=O
general correction s
aliphatic
2 alpha -C
1 beta - C
1 beta - O-C=O
2 gamma -C
1 delta -C=C
2 delta -C
general correction s
aliphatic
2 alpha -C
3 beta - C
2 gamma -C
1 gamma -O-C=O
general correction s
aliphatic
2 alpha -C
2 beta - C
2 gamma -C
1 delta -C
general correction s
aliphatic
2 alpha -C
2 beta - C
2 gamma -C
1 delta -C
general correction s
aliphatic
1 alpha -C
1 beta - C
2 gamma -C
2 delta -C
general correction s
aliphatic
1 alpha -C
1 beta - C
2 gamma -C
2 delta -C
general correction s

GAMESS Job: Predict IR/Raman Spectrum AM1

IR Spectrum
100

50

3000

2500

2000

1500
Wavenumbers

1000

GAMESS Job: Predict IR/Raman Spectrum AM1

IR Spectrum Species:
Transmittance (%)
-----------------

Wavenumbers
-----------

99.95

5.0900

98.15

5.4200

99.89

7.3000

98.77

13.2700

99.97

16.8100

99.06

19.7700

99.97

21.6000

99.96

32.9000

500

97.12

45.2600

99.93

52.3200

99.72

63.4800

94.30

71.4200

96.06

96.1800

99.34

139.8400

99.94

156.1500

99.96

184.3200

99.86

230.7600

96.60

245.7400

96.84

259.2600

95.16

342.7400

98.96

371.7500

99.87

377.1000

93.30

452.0400

99.43

484.9400

77.29

526.7400

99.79

553.8800

98.98

615.3600

98.01

627.8500

99.60

675.7500

98.49

693.7800

98.04

735.0600

67.35

864.7900

76.18

868.0900

65.80

882.8900

71.03

939.3400

54.07

966.1800

97.21

982.3600

93.68

996.4100

98.34

1034.4500

85.34

1077.4900

66.00

1117.2600

97.87

1167.6900

97.50

1173.6400

71.31

1179.8900

85.63

1192.1000

61.77

1229.1000

96.67

1249.3500

0.00

1283.3600

62.40

1294.4000

96.64

1315.3000

93.73

1328.3200

97.42

1344.9500

65.37

1346.6500

67.58

1361.9100

69.95

1364.0700

74.99

1380.7300

98.97

1392.5900

91.74

1402.0200

84.50

1416.3900

88.60

1440.7000

42.78

1458.6800

76.24

1466.6600

98.04

1568.5500

77.69

1573.8200

64.43

1678.0700

96.36

1760.8700

95.24

1778.3100

97.14

1871.4900

86.27

2090.5500

99.63

3066.7400

99.77

3074.8000

99.76

3082.3900

99.90

3087.0400

98.42

3117.0000

99.76

3149.1900

99.63

3155.1500

97.07

3164.4300

92.79

3178.9900

93.47

3184.6700

94.47

3188.7600

93.49

3208.3100