1.

Metil sikloheksena

ChemNMR 1H Estimation
1.96

1.82

1.96

H 5.37

1.74

1.74

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

3
PPM

Protocol of the H-1 NMR Prediction:

Node
CH2 1,96
CH2 1,96
CH2 1,74
CH2 1,74
CH3 1,82
H

5,37

Shift

Base + Inc.
1,96
1,96
1,65
0,09
1,65
0,09
0,86
0,85
0,11
5,59
-0,22

Comment (ppm rel. to TMS)

cyclohexene
cyclohexene
cyclohexene
general corrections
cyclohexene
general corrections
methyl
1 alpha -C=C
general corrections
cyclohexene
1 -C cis from 1-ethylene

ChemNMR 13C Estimation

30.5

22.0
133.9

22.3

22.7

120.8
25.3

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

140

120

100

80

PPM

60

Protocol of the C-13 NMR Prediction:

Node

Shift

133,9

CH

120,8

CH2 30,5

CH2 25,3

CH2 22,3

CH2 22,7

CH3 22,0

Base + Inc.
123,3
17,3
9,4
-8,9
-7,2
123,3
-8,9
-7,4
17,3
-3,5
-2,3
19,5
9,1
18,8
-2,5
-12,1
-2,3
19,5
9,1
9,4
-5,0
-5,4
-2,3
18,2
6,9
9,4
-2,5
-7,4
-2,3
18,2
6,9
9,4
0,3
-9,8
-2,3
19,5
9,4
-5,0
0,3
0,1

Comment (ppm rel. to TMS)

1-ethylene
1 -C-C-C-C
1 -C
1 -C-C-C-C
general corrections
1-ethylene
1 -C-C-C-C
1 -C
1 -C-C-C-C
general corrections
aliphatic
1 alpha -C=C
1 alpha -C
2 beta -C
1 gamma -C
general corrections
aliphatic
1 alpha -C=C
1 alpha -C
1 beta -C
2 gamma -C
general corrections
aliphatic
2 alpha -C
1 beta -C=C
1 beta -C
1 gamma -C
general corrections
aliphatic
2 alpha -C
1 beta -C=C
1 beta -C
1 delta -C
general corrections
aliphatic
1 alpha -C=C
1 beta -C
2 gamma -C
1 delta -C
general corrections

40

20

2. Metilensikloheksana

ChemNMR 1H Estimation
5.11

2.09
1.52

H 4.92

1.60

2.09
1.52

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

3
P PM

Protocol of the H-1 NMR Prediction:

Node
CH2 2,09

CH2 2,09

CH2 1,52

CH2 1,52

CH2 1,60

5,11

4,92

Shift

Base + Inc.
1,37
0,63
-0,04
0,13
1,37
0,63
-0,04
0,13
1,37
0,00
-0,04
0,19
1,37
0,00
-0,04
0,19
1,37
-0,04
-0,04
0,31
5,25
-0,50
0,36
5,25
-0,50
0,17

Comment (ppm rel. to TMS)

methylene
1 alpha -C=C
1 beta -C
general corrections
methylene
1 alpha -C=C
1 beta -C
general corrections
methylene
1 beta -C=C
1 beta -C
general corrections
methylene
1 beta -C=C
1 beta -C
general corrections
methylene
1 beta -C
1 beta -C
general corrections
1-ethylene
2 -C c + t
general corrections
1-ethylene
2 -C c + t
general corrections

ChemNMR 13C Estimation

35.7
28.3

107.8

148.4

25.8

35.7
28.3

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

160

140

120

100

80
PPM

60

40

Protocol of the C-13 NMR Prediction:

Node
C

Shift

148,4

CH2 35,7

CH2 35,7

CH2 28,3

CH2 28,3

CH2 25,8

CH2 107,8

Base + Inc.
123,3
34,6
-9,5
-2,3
19,5
9,1
18,8
-2,5
-6,9
-2,3
19,5
9,1
18,8
-2,5
-6,9
-2,3
18,2
6,9
9,4
-2,5
-1,4
-2,3
18,2
6,9
9,4
-2,5
-1,4
-2,3
18,2
18,8
-2,1
-6,8
123,3
-17,8
2,3

Comment (ppm rel. to TMS)

1-ethylene
2 -C-C-C-C
general corrections
cyclohexane like
1 alpha -C=C from aliphatic
1 alpha -C from aliphatic
2 beta -C from aliphatic
1 gamma -C from aliphatic
general corrections
cyclohexane like
1 alpha -C=C from aliphatic
1 alpha -C from aliphatic
2 beta -C from aliphatic
1 gamma -C from aliphatic
general corrections
cyclohexane like
2 alpha -C from aliphatic
1 beta -C=C from aliphatic
1 beta -C from aliphatic
1 gamma -C from aliphatic
general corrections
cyclohexane like
2 alpha -C from aliphatic
1 beta -C=C from aliphatic
1 beta -C from aliphatic
1 gamma -C from aliphatic
general corrections
cyclohexane like
2 alpha -C from aliphatic
2 beta -C from aliphatic
1 gamma -C=C from aliphatic
general corrections
1-ethylene
2 -C-C-C-C
general corrections

20

3.

Benzilasetat

ChemNMR 1H Estimation
O
7.47

5.20

7.38

7.38

2.21

7.47
7.38

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

4
P PM

Protocol of the H-1 NMR Prediction:

Node
CH

7,47

CH

7,47

CH

7,38

CH

7,38

CH

7,38

CH2 5,20

CH3 2,21

Shift

Base + Inc.
7,26
-0,07
0,28
7,26
-0,07
0,28
7,26
-0,07
0,19
7,26
-0,07
0,19
7,26
-0,07
0,19
1,37
1,22
2,75
-0,14
0,86
1,15
0,20

Comment (ppm rel. to TMS)

1-benzene
1 -C-O
general
1-benzene
1 -C-O
general
1-benzene
1 -C-O
general
1-benzene
1 -C-O
general
1-benzene
1 -C-O
general
methylene
1 alpha
1 alpha
general
methyl
1 alpha
general

corrections
corrections
corrections
corrections
corrections
-1:C*C*C*C*C*C*1
-OC(=O)-C
corrections
-C(=O)OC
corrections

4.

ChemNMR 13C Estimation

O
127.1
128.9

66.1
136.1

127.6

170.2
20.7

127.1
128.9

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

180

160

140

120

100
PPM

80

60

Protocol of the C-13 NMR Prediction:

Node

Shift

136,1

CH

127,1

CH

127,1

CH

128,9

CH

128,9

CH

127,6

170,2

CH2 66,1

CH3 20,7

Base + Inc.
128,5
12,4
-4,8
128,5
-1,2
-0,2
128,5
-1,2
-0,2
128,5
0,2
0,2
128,5
0,2
0,2
128,5
-1,1
0,2
166,0
10,0
-5,0
-0,8
-2,3
24,3
54,9
-2,5
-8,3
-2,3
21,8
-2,5
0,3
3,4

Comment (ppm rel. to TMS)

1-benzene
1 -C-O
general corrections
1-benzene
1 -C-O
general corrections
1-benzene
1 -C-O
general corrections
1-benzene
1 -C-O
general corrections
1-benzene
1 -C-O
general corrections
1-benzene
1 -C-O
general corrections
1-carboxyl
1 -C
1 -C from O-carboxyl
general corrections
aliphatic
1 alpha -1:C*C*C*C*C*C*1
1 alpha -O-C=O
1 gamma -C
general corrections
aliphatic
1 alpha -C(=O)-O
1 gamma -C
1 delta -1:C*C*C*C*C*C*1
general corrections

40

20

H
OH

bicyclo[2.2.1]hept-2-en-7-ol

4.

ChemNMR 1H Estimation
3.61

OH 4.81

6.05

6.05

2.35
2.35

1.64;1.39

1.64;1.39

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

PPM

Protocol of the H-1 NMR Prediction:

Node
OH

4,81

CH

6,05

CH

6,05

CH

2,35

CH

2,35

Shift

CH2 1,64;1,385000
CH2 1,64;1,385000
H

3,61

Base + Inc.
2,00
2,81
5,60
0,45
5,60
0,45
2,28
0,08
-0,01
2,28
0,08
-0,01
1,51
0,00
1,51
0,00
1,90
1,73
-0,01
-0,01

Comment (ppm rel. to TMS)

alcohol
general corrections
cyclopentene
general corrections
cyclopentene
general corrections
cyclopentene
1 beta -O from methine
1 beta -C from methine
cyclopentene
1 beta -O from methine
1 beta -C from methine
cyclopentane
1 beta -C=C from methylene
cyclopentane
1 beta -C=C from methylene
cyclopentene
1 alpha -O from methine
1 beta -C from methine
1 beta -C from methine

ChemNMR 13C Estimation

H
OH
82.0
133.1

45.6

133.1

21.6

45.6

21.6

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

140

120

100

80

PPM

60

40

Protocol of the C-13 NMR Prediction:

Node

Shift

CH

82,0

CH

133,1

CH

133,1

CH

45,6

CH

45,6

CH2 21,6

CH2 21,6

Base + Inc.
9,9
18,2
49,0
6,9
18,8
-20,8
135,8
-2,7
135,8
-2,7
-4,5
19,5
18,2
18,8
10,1
-16,5
-4,5
19,5
18,2
18,8
10,1
-16,5
-16,6
18,2
6,9
18,8
-6,2
0,5
-16,6
18,2
6,9
18,8
-6,2
0,5

Comment (ppm rel. to TMS)

2-norbornene
2 alpha -C from aliphatic
1 alpha -O from aliphatic
1 beta -C=C from aliphatic
2 beta -C from aliphatic
general corrections
2-norbornene
general corrections
2-norbornene
general corrections
2-norbornene
1 alpha -C=C from aliphatic
2 alpha -C from aliphatic
2 beta -C from aliphatic
1 beta -O from aliphatic
general corrections
2-norbornene
1 alpha -C=C from aliphatic
2 alpha -C from aliphatic
2 beta -C from aliphatic
1 beta -O from aliphatic
general corrections
2-norbornene
2 alpha -C from aliphatic
1 beta -C=C from aliphatic
2 beta -C from aliphatic
1 gamma -O from aliphatic
general corrections
2-norbornene
2 alpha -C from aliphatic
1 beta -C=C from aliphatic
2 beta -C from aliphatic
1 gamma -O from aliphatic
general corrections

20

Cl

5.

Cl

1,3-dichloropropane

ChemNMR 13C Estimation

41.8

Cl

41.8

Cl

35.9

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

45

40

35

30

25

PPM

20

15

Protocol of the C-13 NMR Prediction:

Node

Shift

CH2 41,8

CH2 41,8

CH2 35,9

Br

6.

2-bromopropane

Base + Inc.
-2,3
9,1
31,0
9,4
-5,1
-0,3
-2,3
9,1
31,0
9,4
-5,1
-0,3
-2,3
18,2
20,0

Comment (ppm rel. to TMS)

aliphatic
1 alpha -C
1 alpha -Cl
1 beta -C
1 gamma -Cl
general corrections
aliphatic
1 alpha -C
1 alpha -Cl
1 beta -C
1 gamma -Cl
general corrections
aliphatic
2 alpha -C
2 beta -Cl

10

ChemNMR 1H Estimation
1.74

Br

3.78
1.74

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

2
PPM

Protocol of the H-1 NMR Prediction:

Node
CH

3,78

CH3 1,74
CH3 1,74

Shift

Base + Inc.
1,50
0,34
1,94
0,86
0,83
0,05
0,86
0,83
0,05

Comment (ppm rel. to TMS)

methine
2 alpha -C
1 alpha -Br
methyl
1 beta -Br
1 beta -C
methyl
1 beta -Br
1 beta -C

ChemNMR 13C Estimation

29.0

44.5

Br

29.0

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

45

40

35

30

25
PPM

20

15

Protocol of the C-13 NMR Prediction:

Node
CH

Shift

Base + Inc.

44,5

-2,3
18,2
18,9
9,7
-2,3
9,1
9,4
11,0
1,8
-2,3
9,1
9,4
11,0
1,8

CH3 29,0

CH3 29,0

7.

benzyl acetate

Comment (ppm rel. to TMS)

aliphatic
2 alpha -C
1 alpha -Br
general corrections
aliphatic
1 alpha -C
1 beta -C
1 beta -Br
general corrections
aliphatic
1 alpha -C
1 beta -C
1 beta -Br
general corrections

10

ChemNMR 1H Estimation
O
7.47

5.20

7.38

7.38

2.21

7.47
7.38

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

4
PPM

Protocol of the H-1 NMR Prediction:

Node
CH

7,47

CH

7,47

CH

7,38

CH

7,38

CH

7,38

CH2 5,20

CH3 2,21

Shift

Base + Inc.
7,26
-0,07
0,28
7,26
-0,07
0,28
7,26
-0,07
0,19
7,26
-0,07
0,19
7,26
-0,07
0,19
1,37
1,22
2,75
-0,14
0,86
1,15
0,20

Comment (ppm rel. to TMS)

1-benzene
1 -C-O
general
1-benzene
1 -C-O
general
1-benzene
1 -C-O
general
1-benzene
1 -C-O
general
1-benzene
1 -C-O
general
methylene
1 alpha
1 alpha
general
methyl
1 alpha
general

corrections
corrections
corrections
corrections
corrections
-1:C*C*C*C*C*C*1
-OC(=O)-C
corrections
-C(=O)OC
corrections

8.

ChemNMR 13C Estimation

O
127.1
128.9

66.1
136.1

127.6

170.2
20.7

127.1
128.9

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

180

160

140

120

100
PPM

80

60

Protocol of the C-13 NMR Prediction:

Node

Shift

136,1

CH

127,1

CH

127,1

CH

128,9

CH

128,9

CH

127,6

170,2

CH2 66,1

CH3 20,7

Base + Inc.
128,5
12,4
-4,8
128,5
-1,2
-0,2
128,5
-1,2
-0,2
128,5
0,2
0,2
128,5
0,2
0,2
128,5
-1,1
0,2
166,0
10,0
-5,0
-0,8
-2,3
24,3
54,9
-2,5
-8,3
-2,3
21,8
-2,5
0,3
3,4

Comment (ppm rel. to TMS)

1-benzene
1 -C-O
general corrections
1-benzene
1 -C-O
general corrections
1-benzene
1 -C-O
general corrections
1-benzene
1 -C-O
general corrections
1-benzene
1 -C-O
general corrections
1-benzene
1 -C-O
general corrections
1-carboxyl
1 -C
1 -C from O-carboxyl
general corrections
aliphatic
1 alpha -1:C*C*C*C*C*C*1
1 alpha -O-C=O
1 gamma -C
general corrections
aliphatic
1 alpha -C(=O)-O
1 gamma -C
1 delta -1:C*C*C*C*C*C*1
general corrections

40

20

Cl

2-chlorooxirane

8.

ChemNMR 1H Estimation
2.66

Cl

2.91

4.52

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

PPM

Protocol of the H-1 NMR Prediction:

Node
H

4,52

2,91

2,66

Shift

Base + Inc.
2,54
1,98
2,54
0,24
2,54
0,24

Comment (ppm rel. to TMS)

oxiran
1 alpha -Cl from methine
oxiran
1 beta -Cl from methylene
oxiran
1 beta -Cl from methylene

ChemNMR 13C Estimation

O

Cl
64.2

49.0

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

70

60

50

40

PPM

30

20

Protocol of the C-13 NMR Prediction:

Node
CH

Shift

Base + Inc.

64,2

CH2 49,0

O
O

9.

propyl acetate

-18,6
9,1
31,0
49,0
-6,3
-18,6
9,1
49,0
10,0
-0,5

Comment (ppm rel. to TMS)

oxiran
1 alpha -C from aliphatic
1 alpha -Cl from aliphatic
1 alpha -O from aliphatic
general corrections
oxiran
1 alpha -C from aliphatic
1 alpha -O from aliphatic
1 beta -Cl from aliphatic
general corrections

10

10.

ChemNMR 1H Estimation
O

1.73
0.90

2.21

4.13

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

PPM

Protocol of the H-1 NMR Prediction:

Node
CH2 4,13

CH2 1,73

CH3 2,21
CH3 0,90

Shift

Base + Inc.
1,37
2,75
-0,04
0,05
1,37
0,00
0,24
0,12
0,86
1,15
0,20
0,86
0,10
-0,06

Comment (ppm rel. to TMS)

methylene
1 alpha -OC(=O)-C
1 beta -C
general corrections
methylene
1 alpha -C
1 beta -OC(=O)-C
general corrections
methyl
1 alpha -C(=O)OC
general corrections
methyl
1 beta -C-R
general corrections

ChemNMR 13C Estimation

O

21.9
10.3

20.7

O
65.9

170.2

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

180

160

140

120

100
PPM

80

60

Protocol of the C-13 NMR Prediction:

Node
C

Shift

170,2

CH2 65,9

CH2 21,9

CH3 20,7

CH3 10,3

Base + Inc.
166,0
10,0
-5,0
-0,8
-2,3
9,1
54,9
9,4
-2,5
-2,7
-2,3
18,2
6,5
0,3
-0,8
-2,3
21,8
-2,5
0,3
3,4
-2,3
9,1
9,4
-6,0
0,1
Br

10.

(2-bromoethyl)benzene

Comment (ppm rel. to TMS)

1-carboxyl
1 -C
1 -C from O-carboxyl
general corrections
aliphatic
1 alpha -C
1 alpha -O-C=O
1 beta -C
1 gamma -C
general corrections
aliphatic
2 alpha -C
1 beta -O-C=O
1 delta -C
general corrections
aliphatic
1 alpha -C(=O)-O
1 gamma -C
1 delta -C
general corrections
aliphatic
1 alpha -C
1 beta -C
1 gamma -O-C=O
general corrections

40

20

ChemNMR 1H Estimation
7.29

3.05

Br

7.40
3.63
7.27

7.29
7.40

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

4
PPM

Protocol of the H-1 NMR Prediction:

Node
CH

7,29

CH

7,29

CH

7,40

CH

7,40

CH

7,27

CH2 3,63
CH2 3,05

Shift

Base + Inc.
7,26
-0,14
0,17
7,26
-0,14
0,17
7,26
-0,05
0,19
7,26
-0,05
0,19
7,26
-0,18
0,19
1,37
1,97
0,29
1,37
1,22
0,46

Comment (ppm rel. to TMS)

1-benzene
1 -CC
general corrections
1-benzene
1 -CC
general corrections
1-benzene
1 -CC
general corrections
1-benzene
1 -CC
general corrections
1-benzene
1 -CC
general corrections
methylene
1 alpha -Br
1 beta -1:C*C*C*C*C*C*1
methylene
1 alpha -1:C*C*C*C*C*C*1
1 beta -Br

ChemNMR 13C Estimation

127.7
128.6

39.0
139.4

125.9

Br
31.6

127.7
128.6

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

140

120

100

80
PPM

60

Protocol of the C-13 NMR Prediction:

Node

Shift

139,4

CH

127,7

CH

127,7

CH

128,6

CH

128,6

CH

125,9

CH2 31,6

CH2 39,0

Base + Inc.
128,5
11,7
-0,8
128,5
-0,6
-0,2
128,5
-0,6
-0,2
128,5
-0,1
0,2
128,5
-0,1
0,2
128,5
-2,8
0,2
-2,3
9,1
18,9
9,3
-3,4
-2,3
24,3
9,1
11,0
-3,1

Comment (ppm rel. to TMS)

1-benzene
1 -C-C
general corrections
1-benzene
1 -C-C
general corrections
1-benzene
1 -C-C
general corrections
1-benzene
1 -C-C
general corrections
1-benzene
1 -C-C
general corrections
1-benzene
1 -C-C
general corrections
aliphatic
1 alpha -C
1 alpha -Br
1 beta -1:C*C*C*C*C*C*1
general corrections
aliphatic
1 alpha -1:C*C*C*C*C*C*1
1 alpha -C
1 beta -Br
general corrections

40

20

tetrahydro-2H -pyran

11.

ChemNMR 1H Estimation
O
3.60

3.60

1.60

1.60
1.60

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

2
PPM

Protocol of the H-1 NMR Prediction:

Node
CH2
CH2
CH2
CH2
CH2

3,60
3,60
1,60
1,60
1,60

Shift

Base + Inc.
3,60
3,60
1,60
1,60
1,60

Comment (ppm rel. to TMS)

tetrahydropyran
tetrahydropyran
tetrahydropyran
tetrahydropyran
tetrahydropyran

ChemNMR 13C Estimation

O
69.5

69.5

27.7

27.7
24.9

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

70

60

50

40
PPM

30

Protocol of the C-13 NMR Prediction:

Node
CH2 69,5

CH2 69,5

CH2 27,7

CH2 27,7

CH2 24,9

Shift

Base + Inc.
-4,9
9,1
49,0
18,8
-2,5
-4,9
9,1
49,0
18,8
-2,5
-7,5
18,2
9,4
10,1
-2,5
-7,5
18,2
9,4
10,1
-2,5
-5,9
18,2
18,8
-6,2

Comment (ppm rel. to TMS)

tetrahydropyran
1 alpha -C from aliphatic
1 alpha -O from aliphatic
2 beta -C from aliphatic
1 gamma -C from aliphatic
tetrahydropyran
1 alpha -C from aliphatic
1 alpha -O from aliphatic
2 beta -C from aliphatic
1 gamma -C from aliphatic
tetrahydropyran
2 alpha -C from aliphatic
1 beta -C from aliphatic
1 beta -O from aliphatic
1 gamma -C from aliphatic
tetrahydropyran
2 alpha -C from aliphatic
1 beta -C from aliphatic
1 beta -O from aliphatic
1 gamma -C from aliphatic
tetrahydropyran
2 alpha -C from aliphatic
2 beta -C from aliphatic
1 gamma -O from aliphatic

20

10

11.

triethylamine

ChemNMR 1H Estimation
1.02
3.01
1.02

3.01

3.01
1.02

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

2
PPM

Protocol of the H-1 NMR Prediction:

Node
CH2 3,01

CH2 3,01

CH2 3,01

CH3 1,02
CH3 1,02
CH3 1,02

Shift

Base + Inc.
1,37
0,00
1,03
0,61
1,37
0,00
1,03
0,61
1,37
0,00
1,03
0,61
0,86
0,14
0,02
0,86
0,14
0,02
0,86
0,14
0,02

Comment (ppm rel. to TMS)

methylene
1 alpha -C
1 alpha -N(C)C
general corrections
methylene
1 alpha -C
1 alpha -N(C)C
general corrections
methylene
1 alpha -C
1 alpha -N(C)C
general corrections
methyl
1 beta -N(C)C
general corrections
methyl
1 beta -N(C)C
general corrections
methyl
1 beta -N(C)C
general corrections

ChemNMR 13C Estimation

13.3
47.1
13.3

47.1

47.1
13.3

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

50

40

30

PPM

20

Protocol of the C-13 NMR Prediction:

Node
CH2 47,1

CH2 47,1

CH2 47,1

CH3 13,3

CH3 13,3

CH3 13,3

Shift

Base + Inc.
-2,3
9,1
28,3
18,8
-5,0
-1,8
-2,3
9,1
28,3
18,8
-5,0
-1,8
-2,3
9,1
28,3
18,8
-5,0
-1,8
-2,3
9,1
11,3
-5,0
0,6
-0,4
-2,3
9,1
11,3
-5,0
0,6
-0,4
-2,3
9,1
11,3
-5,0
0,6
-0,4

Comment (ppm rel. to TMS)

aliphatic
1 alpha -C
1 alpha -N
2 beta -C
2 gamma -C
general corrections
aliphatic
1 alpha -C
1 alpha -N
2 beta -C
2 gamma -C
general corrections
aliphatic
1 alpha -C
1 alpha -N
2 beta -C
2 gamma -C
general corrections
aliphatic
1 alpha -C
1 beta -N
2 gamma -C
2 delta -C
general corrections
aliphatic
1 alpha -C
1 beta -N
2 gamma -C
2 delta -C
general corrections
aliphatic
1 alpha -C
1 beta -N
2 gamma -C
2 delta -C
general corrections

10

H
C
H

C
C

12.

(E)-methyl but-2-enoate

ChemNMR 1H Estimation
2.05

5.83

H
C

C
C

6.88

3.77

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

4
PPM

Protocol of the H-1 NMR Prediction:

Node
CH3 3,77
CH3 2,05
H

5,83

6,88

Shift

Base + Inc.
0,86
2,90
0,01
0,86
0,85
0,34
5,25
0,80
-0,22
5,25
1,18
0,45

Comment (ppm rel. to TMS)

methyl
1 alpha -OC(=O)-C=C
general corrections
methyl
1 alpha -C=C
general corrections
1-ethylene
1 -C(=O)O-R gem
1 -C cis
1-ethylene
1 -C(=O)O-R cis
1 -C gem

ChemNMR 13C Estimation

18.6

H
142.9

C
124.4

166.5

52.0

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

180

160

140

120

100
PPM

80

60

Protocol of the C-13 NMR Prediction:

Node
C

Shift

166,5

CH3 52,0

CH

124,4

CH

142,9

CH3 18,6

Base + Inc.
166,0
4,0
-5,0
1,5
-2,3
54,9
-2,1
1,5
123,3
7,1
-7,4
1,4
123,3
5,5
9,4
4,7
-2,3
19,5
-2,8
4,2

Comment (ppm rel. to TMS)

1-carboxyl
1 -C=C-C
1 -C from O-carboxyl
general corrections
aliphatic
1 alpha -O-C=O
1 gamma -C=C
general corrections
1-ethylene
1 -C(=O)OC
1 -C
general corrections
1-ethylene
1 -C(=O)OC
1 -C
general corrections
aliphatic
1 alpha -C=C
1 gamma -C(=O)-O
general corrections

40

20