Nama : Ellen Cristy Ruku

Kelas / NIM : PKB 2015 / 15030194100

1.1

ChemNMR H-1 Estimation

1.96
1.71
1.65

1.65
H
5.37
1.96

Estimation Quality: blue = good, magenta = medium, red = rough

5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 1.65 1.65 cyclohexene

CH2 1.65 1.65 cyclohexene
CH2 1.96 1.96 cyclohexene
CH2 1.96 1.96 cyclohexene
CH3 1.71 0.86 methyl
0.85 1 alpha -C=C
H 5.37 5.59 cyclohexene
-0.22 1 -C cis from 1-ethylene
ChemNMR C-13 Estimation

32.9
23.1
23.5
134.0

26.3 123.4

27.0

Estimation Quality: blue = good, magenta = medium, red = rough

140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 23.5 -2.3 aliphatic

18.2 2 alpha -C
6.9 1 beta -C=C
9.4 1 beta -C
-2.5 1 gamma -C
-6.2 general corrections
CH2 26.3 -2.3 aliphatic
18.2 2 alpha -C
6.9 1 beta -C=C
9.4 1 beta -C
0.3 1 delta -C
-6.2 general corrections
CH2 27.0 -2.3 aliphatic
19.5 1 alpha -C=C
9.1 1 alpha -C
9.4 1 beta -C
-5.0 2 gamma -C
-3.7 general corrections
CH 123.4 123.3 1-ethylene
17.3 1 -C-C-C-C
-8.9 1 -C-C-C-C
-7.4 1 -C
-0.9 general corrections
C 134.0 123.3 1-ethylene
-8.9 1 -C-C-C-C
17.3 1 -C-C-C-C
9.4 1 -C
-7.1 general corrections
CH2 32.9 -2.3 aliphatic
19.5 1 alpha -C=C
9.1 1 alpha -C
18.8 2 beta -C
-2.5 1 gamma -C
-9.7 general corrections
CH3 23.1 -2.3 aliphatic
19.5 1 alpha -C=C
9.4 1 beta -C
-5.0 2 gamma -C
0.3 1 delta -C
1.2 general corrections
ChemNMR H-1 Estimation

4.75
H
1.96

1.33
H
4.75

1.29 1.96

1.33

Estimation Quality: blue = good, magenta = medium, red = rough

4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 1.33 1.37 methylene

-0.04 1 beta -C
0.00 1 beta -C=C
CH2 1.29 1.37 methylene
-0.04 1 beta -C
-0.04 1 beta -C
CH2 1.33 1.37 methylene
-0.04 1 beta -C
0.00 1 beta -C=C
CH2 1.96 1.37 methylene
0.63 1 alpha -C=C
-0.04 1 beta -C
CH2 1.96 1.37 methylene
0.63 1 alpha -C=C
-0.04 1 beta -C
H 4.75 5.25 1-ethylene
-0.50 2 -C c + t
H 4.75 5.25 1-ethylene
-0.50 2 -C c + t
ChemNMR C-13 Estimation

39.9 109.1

28.4
148.5

27.3 39.9

28.4

Estimation Quality: blue = good, magenta = medium, red = rough

160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 28.4 -2.3 cyclohexane like

18.2 2 alpha -C from aliphatic
6.9 1 beta -C=C from aliphatic
9.4 1 beta -C from aliphatic
-2.5 1 gamma -C from aliphatic
-1.3 general corrections
CH2 27.3 -2.3 cyclohexane like
18.2 2 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
-2.1 1 gamma -C=C from aliphatic
-5.3 general corrections
CH2 28.4 -2.3 cyclohexane like
18.2 2 alpha -C from aliphatic
6.9 1 beta -C=C from aliphatic
9.4 1 beta -C from aliphatic
-2.5 1 gamma -C from aliphatic
-1.3 general corrections
CH2 39.9 -2.3 cyclohexane like
19.5 1 alpha -C=C from aliphatic
9.1 1 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
-2.5 1 gamma -C from aliphatic
-2.7 general corrections
C 148.5 123.3 1-ethylene
34.6 2 -C-C-C-C
-9.4 general corrections
CH2 39.9 -2.3 cyclohexane like
19.5 1 alpha -C=C from aliphatic
9.1 1 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
-2.5 1 gamma -C from aliphatic
-2.7 general corrections
CH2 109.1 123.3 1-ethylene
-17.8 2 -C-C-C-C
3.6 general corrections
ChemNMR H-1 Estimation

7.19 7.19
O
5.34
O 7.19 2.01

7.19 7.19

Estimation Quality: blue = good, magenta = medium, red = rough

7 6 5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 5.34 1.37 methylene

1.22 1 alpha -1:C*C*C*C*C*C*1
2.75 1 alpha -OC(=O)-C
CH3 2.01 0.86 methyl
1.15 1 alpha -C(=O)OC
CH 7.19 7.26 1-benzene
-0.07 1 -C-O
CH 7.19 7.26 1-benzene
-0.07 1 -C-O
CH 7.19 7.26 1-benzene
-0.07 1 -C-O
CH 7.19 7.26 1-benzene
-0.07 1 -C-O
CH 7.19 7.26 1-benzene
-0.07 1 -C-O
ChemNMR C-13 Estimation

127.2 129.0
O
68.2
141.2 O 127.7 20.7
170.3

127.2 129.0

Estimation Quality: blue = good, magenta = medium, red = rough

180 160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 68.2 -2.3 aliphatic

24.3 1 alpha -1:C*C*C*C*C*C*1
54.9 1 alpha -O-C=O
-2.5 1 gamma -C
-6.2 general corrections
C 170.3 166.0 1-carboxyl
10.0 1 -C
-5.0 1 -C from O-carboxyl
-0.7 general corrections
CH3 20.7 -2.3 aliphatic
21.8 1 alpha -C(=O)-O
-2.5 1 gamma -C
0.3 1 delta -1:C*C*C*C*C*C*1
3.4 general corrections
C 141.2 128.5 1-benzene
12.4 1 -C-O
0.3 general corrections
CH 127.2 128.5 1-benzene
-1.2 1 -C-O
-0.1 general corrections
CH 129.0 128.5 1-benzene
0.2 1 -C-O
0.3 general corrections
CH 127.7 128.5 1-benzene
-1.1 1 -C-O
0.3 general corrections
CH 129.0 128.5 1-benzene
0.2 1 -C-O
0.3 general corrections
CH 127.2 128.5 1-benzene
-1.2 1 -C-O
-0.1 general corrections
ChemNMR H-1 Estimation

3.61
H 2.0
OH

5.60
1.63;1.38
2.35

5.60 2.35
1.63;1.38

Estimation Quality: blue = good, magenta = medium, red = rough

5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 5.60 5.60 cyclopentene

CH 2.35 2.28 cyclopentene
-0.01 1 beta -C from methine
0.08 1 beta -O from methine
CH2 1.63;1.38 1.51 cyclopentane
0.00 1 beta -C=C from methylene
CH2 1.63;1.38 1.51 cyclopentane
0.00 1 beta -C=C from methylene
CH 5.60 5.60 cyclopentene
CH 2.35 2.28 cyclopentene
-0.01 1 beta -C from methine
0.08 1 beta -O from methine
OH 2.0 2.00 alcohol
H 3.61 1.90 cyclopentene
1.73 1 alpha -O from methine
-0.01 1 beta -C from methine
-0.01 1 beta -C from methine
ChemNMR C-13 Estimation

H 83.9 OH

135.9
21.6
50.1

135.9 50.1
21.6

Estimation Quality: blue = good, magenta = medium, red = rough

140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 135.9 135.8 2-norbornene

0.1 general corrections
CH 50.1 -4.5 2-norbornene
19.5 1 alpha -C=C from aliphatic
18.2 2 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
10.1 1 beta -O from aliphatic
-12.0 general corrections
CH2 21.6 -16.6 2-norbornene
18.2 2 alpha -C from aliphatic
6.9 1 beta -C=C from aliphatic
18.8 2 beta -C from aliphatic
-6.2 1 gamma -O from aliphatic
0.5 general corrections
CH2 21.6 -16.6 2-norbornene
18.2 2 alpha -C from aliphatic
6.9 1 beta -C=C from aliphatic
18.8 2 beta -C from aliphatic
-6.2 1 gamma -O from aliphatic
0.5 general corrections
CH 135.9 135.8 2-norbornene
0.1 general corrections
CH 50.1 -4.5 2-norbornene
19.5 1 alpha -C=C from aliphatic
18.2 2 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
10.1 1 beta -O from aliphatic
-12.0 general corrections
CH 83.9 9.9 2-norbornene
18.2 2 alpha -C from aliphatic
49.0 1 alpha -O from aliphatic
6.9 1 beta -C=C from aliphatic
18.8 2 beta -C from aliphatic
-18.9 general corrections
1.2

ChemNMR H-1 Estimation

3.38 1.85 3.38

Cl Cl

Estimation Quality: blue = good, magenta = medium, red = rough

3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 3.38 1.37 methylene

2.05 1 alpha -Cl
-0.04 1 beta -C
CH2 1.85 1.37 methylene
0.24 1 beta -Cl
0.24 1 beta -Cl
CH2 3.38 1.37 methylene
2.05 1 alpha -Cl
-0.04 1 beta -C
ChemNMR C-13 Estimation

41.9 35.9 41.9

Cl Cl

Estimation Quality: blue = good, magenta = medium, red = rough

45 40 35 30 25 20 15 10 5 0
PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 41.9 -2.3 aliphatic

9.1 1 alpha -C
31.0 1 alpha -Cl
9.4 1 beta -C
-5.1 1 gamma -Cl
-0.2 general corrections
CH2 35.9 -2.3 aliphatic
18.2 2 alpha -C
20.0 2 beta -Cl
CH2 41.9 -2.3 aliphatic
9.1 1 alpha -C
31.0 1 alpha -Cl
9.4 1 beta -C
-5.1 1 gamma -Cl
-0.2 general corrections
ChemNMR H-1 Estimation

3.78
Br 1.74

1.74

Estimation Quality: blue = good, magenta = medium, red = rough

3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 3.78 1.50 methine

0.34 2 alpha -C
1.94 1 alpha -Br
CH3 1.74 0.86 methyl
0.83 1 beta -Br
0.05 1 beta -C
CH3 1.74 0.86 methyl
0.83 1 beta -Br
0.05 1 beta -C
ChemNMR C-13 Estimation

44.5
Br 29.0

29.0

Estimation Quality: blue = good, magenta = medium, red = rough

45 40 35 30 25 20 15 10 5 0
PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 44.5 -2.3 aliphatic

18.2 2 alpha -C
18.9 1 alpha -Br
9.7 general corrections
CH3 29.0 -2.3 aliphatic
9.1 1 alpha -C
9.4 1 beta -C
11.0 1 beta -Br
1.8 general corrections
CH3 29.0 -2.3 aliphatic
9.1 1 alpha -C
9.4 1 beta -C
11.0 1 beta -Br
1.8 general corrections
ChemNMR H-1 Estimation

7.07 7.23
O
2.27
O 7.07 1.09

7.07 7.23

Estimation Quality: blue = good, magenta = medium, red = rough

7 6 5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 2.27 1.37 methylene

0.00 1 alpha -C
0.90 1 alpha -C(=O)O
CH3 1.09 0.86 methyl
0.23 1 beta -C(=O)O
CH 7.07 7.26 1-benzene
-0.19 1 -OC(=O)C
CH 7.23 7.26 1-benzene
-0.03 1 -OC(=O)C
CH 7.07 7.26 1-benzene
-0.19 1 -OC(=O)C
CH 7.23 7.26 1-benzene
-0.03 1 -OC(=O)C
CH 7.07 7.26 1-benzene
-0.19 1 -OC(=O)C
ChemNMR C-13 Estimation

121.6 129.2
O
27.2
151.4O 125.6 9.4
172.3

121.6 129.2

Estimation Quality: blue = good, magenta = medium, red = rough

180 160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

C 172.3 166.0 1-carboxyl

11.0 1 -C-C
-8.0 1 -1:C*C*C*C*C*C*1 from O-carboxyl
3.3 general corrections
CH2 27.2 -2.3 aliphatic
21.8 1 alpha -C(=O)-O
9.1 1 alpha -C
-2.6 1 gamma -1:C*C*C*C*C*C*1
1.2 general corrections
CH3 9.4 -2.3 aliphatic
9.1 1 alpha -C
2.0 1 beta -C(=O)-O
0.3 1 delta -1:C*C*C*C*C*C*1
0.3 general corrections
C 151.4 128.5 1-benzene
24.6 1 -O-C(=O)
-1.7 general corrections
CH 121.6 128.5 1-benzene
-7.1 1 -O-C(=O)
0.2 general corrections
CH 129.2 128.5 1-benzene
0.4 1 -O-C(=O)
0.3 general corrections
CH 125.6 128.5 1-benzene
-3.2 1 -O-C(=O)
0.3 general corrections
CH 129.2 128.5 1-benzene
0.4 1 -O-C(=O)
0.3 general corrections
CH 121.6 128.5 1-benzene
-7.1 1 -O-C(=O)
0.2 general corrections
ChemNMR H-1 Estimation

2.90 O
H Cl

H H
2.65 4.52

Estimation Quality: blue = good, magenta = medium, red = rough

4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

H 4.52 2.54 oxiran

1.98 1 alpha -Cl from methine
H 2.90 2.54 oxiran
0.24 1 beta -Cl from methylene
H 2.65 2.54 oxiran
0.24 1 beta -Cl from methylene
ChemNMR C-13 Estimation

H O Cl

H 49.1 64.3 H

Estimation Quality: blue = good, magenta = medium, red = rough

70 60 50 40 30 20 10 0
PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 49.1 -18.6 oxiran

9.1 1 alpha -C from aliphatic
49.0 1 alpha -O from aliphatic
10.0 1 beta -Cl from aliphatic
-0.4 general corrections
CH 64.3 -18.6 oxiran
9.1 1 alpha -C from aliphatic
31.0 1 alpha -Cl from aliphatic
49.0 1 alpha -O from aliphatic
-6.2 general corrections
ChemNMR H-1 Estimation

O
1.61 4.08
0.96 O 2.01

Estimation Quality: blue = good, magenta = medium, red = rough

4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH3 0.96 0.86 methyl

0.10 1 beta -C-R
CH2 1.61 1.37 methylene
0.00 1 alpha -C
0.24 1 beta -OC(=O)-C
CH2 4.08 1.37 methylene
2.75 1 alpha -OC(=O)-C
-0.04 1 beta -C
CH3 2.01 0.86 methyl
1.15 1 alpha -C(=O)OC
ChemNMR C-13 Estimation

O
22.0 67.2
10.3 O 20.7
170.3

Estimation Quality: blue = good, magenta = medium, red = rough

180 160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH3 10.3 -2.3 aliphatic

9.1 1 alpha -C
9.4 1 beta -C
-6.0 1 gamma -O-C=O
0.1 general corrections
CH2 22.0 -2.3 aliphatic
18.2 2 alpha -C
6.5 1 beta -O-C=O
0.3 1 delta -C
-0.7 general corrections
CH2 67.2 -2.3 aliphatic
9.1 1 alpha -C
54.9 1 alpha -O-C=O
9.4 1 beta -C
-2.5 1 gamma -C
-1.4 general corrections
C 170.3 166.0 1-carboxyl
10.0 1 -C
-5.0 1 -C from O-carboxyl
-0.7 general corrections
CH3 20.7 -2.3 aliphatic
21.8 1 alpha -C(=O)-O
-2.5 1 gamma -C
0.3 1 delta -C
3.4 general corrections
ChemNMR H-1 Estimation

7.21 7.12

3.05 3.63
7.08 Br

7.21 7.12

Estimation Quality: blue = good, magenta = medium, red = rough

7 6 5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 7.08 7.26 1-benzene

-0.18 1 -CC
CH 7.21 7.26 1-benzene
-0.05 1 -CC
CH 7.12 7.26 1-benzene
-0.14 1 -CC
CH 7.12 7.26 1-benzene
-0.14 1 -CC
CH 7.21 7.26 1-benzene
-0.05 1 -CC
CH2 3.05 1.37 methylene
1.22 1 alpha -1:C*C*C*C*C*C*1
0.46 1 beta -Br
CH2 3.63 1.37 methylene
1.97 1 alpha -Br
0.29 1 beta -1:C*C*C*C*C*C*1
ChemNMR C-13 Estimation

128.7 127.8

37.3 31.7
126.0 139.5 Br

128.7 127.8

Estimation Quality: blue = good, magenta = medium, red = rough

140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 126.0 128.5 1-benzene

-2.8 1 -C-C
0.3 general corrections
CH 128.7 128.5 1-benzene
-0.1 1 -C-C
0.3 general corrections
CH 127.8 128.5 1-benzene
-0.6 1 -C-C
-0.1 general corrections
C 139.5 128.5 1-benzene
11.7 1 -C-C
-0.7 general corrections
CH 127.8 128.5 1-benzene
-0.6 1 -C-C
-0.1 general corrections
CH 128.7 128.5 1-benzene
-0.1 1 -C-C
0.3 general corrections
CH2 37.3 -2.3 aliphatic
24.3 1 alpha -1:C*C*C*C*C*C*1
9.1 1 alpha -C
11.0 1 beta -Br
-4.8 general corrections
CH2 31.7 -2.3 aliphatic
9.1 1 alpha -C
18.9 1 alpha -Br
9.3 1 beta -1:C*C*C*C*C*C*1
-3.3 general corrections
ChemNMR H-1 Estimation

O
3.60 3.60

1.60 1.60

1.60

Estimation Quality: blue = good, magenta = medium, red = rough

3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 3.60 3.60 tetrahydropyran

CH2 1.60 1.60 tetrahydropyran
CH2 1.60 1.60 tetrahydropyran
CH2 1.60 1.60 tetrahydropyran
CH2 3.60 3.60 tetrahydropyran
ChemNMR C-13 Estimation

O
69.1 69.1

25.2 25.2

26.0

Estimation Quality: blue = good, magenta = medium, red = rough

70 60 50 40 30 20 10 0
PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 69.1 -4.9 tetrahydropyran

9.1 1 alpha -C from aliphatic
49.0 1 alpha -O from aliphatic
18.8 2 beta -C from aliphatic
-2.5 1 gamma -C from aliphatic
-0.4 general corrections
CH2 25.2 -7.5 tetrahydropyran
18.2 2 alpha -C from aliphatic
9.4 1 beta -C from aliphatic
10.1 1 beta -O from aliphatic
-2.5 1 gamma -C from aliphatic
-2.5 general corrections
CH2 26.0 -5.9 tetrahydropyran
18.2 2 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
-6.2 1 gamma -O from aliphatic
1.1 general corrections
CH2 25.2 -7.5 tetrahydropyran
18.2 2 alpha -C from aliphatic
9.4 1 beta -C from aliphatic
10.1 1 beta -O from aliphatic
-2.5 1 gamma -C from aliphatic
-2.5 general corrections
CH2 69.1 -4.9 tetrahydropyran
9.1 1 alpha -C from aliphatic
49.0 1 alpha -O from aliphatic
18.8 2 beta -C from aliphatic
-2.5 1 gamma -C from aliphatic
-0.4 general corrections
ChemNMR H-1 Estimation

1.00

2.40
2.40 2.40
1.00 N 1.00

Estimation Quality: blue = good, magenta = medium, red = rough

2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 2.40 1.37 methylene

0.00 1 alpha -C
1.03 1 alpha -N(C)C
CH2 2.40 1.37 methylene
0.00 1 alpha -C
1.03 1 alpha -N(C)C
CH2 2.40 1.37 methylene
0.00 1 alpha -C
1.03 1 alpha -N(C)C
CH3 1.00 0.86 methyl
0.14 1 beta -N(C)C
CH3 1.00 0.86 methyl
0.14 1 beta -N(C)C
CH3 1.00 0.86 methyl
0.14 1 beta -N(C)C
ChemNMR C-13 Estimation

13.4

49.2
49.2 49.2
13.4 N 13.4

Estimation Quality: blue = good, magenta = medium, red = rough

50 40 30 20 10 0
PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH2 49.2 -2.3 aliphatic

9.1 1 alpha -C
28.3 1 alpha -N
18.8 2 beta -C
-5.0 2 gamma -C
0.3 general corrections
CH2 49.2 -2.3 aliphatic
9.1 1 alpha -C
28.3 1 alpha -N
18.8 2 beta -C
-5.0 2 gamma -C
0.3 general corrections
CH2 49.2 -2.3 aliphatic
9.1 1 alpha -C
28.3 1 alpha -N
18.8 2 beta -C
-5.0 2 gamma -C
0.3 general corrections
CH3 13.4 -2.3 aliphatic
9.1 1 alpha -C
11.3 1 beta -N
-5.0 2 gamma -C
0.6 2 delta -C
-0.3 general corrections
CH3 13.4 -2.3 aliphatic
9.1 1 alpha -C
11.3 1 beta -N
-5.0 2 gamma -C
0.6 2 delta -C
-0.3 general corrections
CH3 13.4 -2.3 aliphatic
9.1 1 alpha -C
11.3 1 beta -N
-5.0 2 gamma -C
0.6 2 delta -C
-0.3 general corrections
ChemNMR H-1 Estimation

1.71 5.83
H

3.76
H
6.88 O O

Estimation Quality: blue = good, magenta = medium, red = rough

7 6 5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

H 5.83 5.25 1-ethylene

-0.22 1 -C cis
0.80 1 -C(=O)O-R gem
CH3 1.71 0.86 methyl
0.85 1 alpha -C=C
H 6.88 5.25 1-ethylene
0.45 1 -C gem
1.18 1 -C(=O)O-R cis
CH3 3.76 0.86 methyl
2.90 1 alpha -OC(=O)-C=C
ChemNMR C-13 Estimation

18.6
H

142.9 166.5 52.0

124.4
H
O O

Estimation Quality: blue = good, magenta = medium, red = rough

180 160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 142.9 123.3 1-ethylene

9.4 1 -C
5.5 1 -C(=O)OC
4.7 general corrections
CH 124.4 123.3 1-ethylene
-7.4 1 -C
7.1 1 -C(=O)OC
1.4 general corrections
CH3 18.6 -2.3 aliphatic
19.5 1 alpha -C=C
-2.8 1 gamma -C(=O)-O
4.2 general corrections
C 166.5 166.0 1-carboxyl
4.0 1 -C=C-C
-5.0 1 -C from O-carboxyl
1.5 general corrections
CH3 52.0 -2.3 aliphatic
54.9 1 alpha -O-C=O
-2.1 1 gamma -C=C
1.5 general corrections