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Details
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This molecule with other stereoconfigurations:
Type: 1H Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
3-H
|
|
5.72 |
4-H
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|
4.50 |
5-H
|
|
4.03 |
7-H
|
|
5.82 |
9-H
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4.20 |
10-H
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5.03 |
11-H
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|
3.99 |
12-H
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|
3.79 |
13-H
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4.72 |
20-H
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21-H
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3.86 |
22-H
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|
23-H
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|
3.66 |
24-H
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|
|
29-H
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|
4.50 |
31-H
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3.10 |
32-H
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3.33 |
33-H
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3.20 |
34-H
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3.06 |
36-H
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|
4.62 |
38-H
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39-H
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40-H
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41-H
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42-H
|
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6.36 (H 89) |
43-H
|
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7.68 (H 90) |
45-H
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|
46-H
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|
48-H
|
|
6.81 |
49-H
|
|
7.42 |
51-H
|
|
8.20 |
52-H
|
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7.60 |
53-H
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|
7.70 |
54-H
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|
|
55-H
|
|
|
56-H
|
|
6.21 (H 91) |
57-H
|
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7.49 (H 92) |
59-H
|
|
7.0 |
62-H
|
|
6.69 |
63-H
|
|
6.90 |
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
64-H
|
|
4.19 |
68-H
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|
69-H
|
|
|
70-H
|
|
|
71-H
|
|
3.93 |
72-H
|
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|
73-H
|
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|
74-H
|
|
|
75-H
|
|
|
76-H
|
|
|
78-H
|
|
3.81 |
79-H
|
|
|
80-H
|
|
5.92 (H 93) |
81-H
|
|
7.27 (H 94) |
83-H
|
|
|
84-H
|
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|
86-H
|
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6.76 |
87-H
|
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7.20 |
88-H
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Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 hose_lotusv7 |
2
|
S |
103.90 |
| 107.91 |
3
|
D |
80.25 |
| 79.6 |
4
|
D |
73.70 |
| 75.6 |
5
|
D |
84.65 |
| 82.56 |
7
|
D |
93.30 |
| 101.54 |
9
|
D |
72.40 |
| 76.0 |
10
|
D |
70.20 |
| 67.56 |
11
|
D |
79.40 |
| 76.5 |
12
|
D |
81.50 |
| 73.28 |
13
|
T |
65.95 |
| 68.0 |
15
|
S |
168.50 |
| 166.64 |
18
|
S |
167.30 |
| 165.61 |
21
|
T |
63.20 |
| 63.48 |
23
|
T |
62.10 |
| 62.4 |
26
|
S |
168.20 |
| 168.3 |
29
|
D |
104.50 |
| 105.28 |
31
|
D |
74.90 |
| 73.95 |
32
|
D |
70.90 |
| 70.2 |
33
|
D |
78.00 |
| 78.0 |
34
|
D |
75.50 |
| 74.18 |
36
|
D |
105.45 |
| 105.23 |
38
|
D |
78.50 |
| 78.77 |
39
|
D |
71.70 |
| 71.7 |
40
|
D |
78.50 |
| 78.37 |
41
|
D |
75.30 |
| 75.59 |
42
|
D |
114.90 |
| 116.29 |
43
|
D |
147.00 |
| 145.54 |
44
|
S |
127.20 |
| 124.93 |
45
|
D |
131.20 |
| 130.2 |
46
|
D |
116.90 |
| 115.95 |
47
|
S |
161.35 |
| 159.62 |
48
|
D |
116.90 |
| 115.95 |
49
|
D |
131.20 |
| 130.2 |
50
|
S |
131.10 |
| 130.18 |
51
|
S |
131.10 |
| 129.56 |
52
|
D |
129.90 |
| 128.71 |
53
|
D |
134.75 |
| 133.38 |
54
|
D |
129.90 |
| 128.71 |
55
|
S |
131.10 |
| 129.56 |
56
|
D |
115.10 |
| 114.9 |
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 hose_lotusv7 |
57
|
D |
147.00 |
| 146.59 |
58
|
S |
127.50 |
| 127.53 |
59
|
D |
111.65 |
| 111.81 |
60
|
S |
149.35 |
| 148.87 |
61
|
S |
150.80 |
| 149.24 |
62
|
D |
116.50 |
| 115.45 |
63
|
D |
124.25 |
| 123.82 |
64
|
T |
64.00 |
| 62.9 |
66
|
S |
168.90 |
| 166.33 |
71
|
T |
63.15 |
| 62.69 |
78
|
Q |
56.35 |
| 55.7 |
80
|
D |
114.80 |
| 114.2 |
81
|
D |
146.30 |
| 145.0 |
82
|
S |
127.10 |
| 124.93 |
83
|
D |
131.15 |
| 130.2 |
84
|
D |
116.80 |
| 115.95 |
85
|
S |
161.15 |
| 159.62 |
86
|
D |
116.80 |
| 115.95 |
87
|
D |
131.15 |
| 130.2 |
|
|
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
2
|
S |
107.91 |
| 103.9 |
3
|
D |
79.60 |
| 80.25 |
4
|
D |
75.60 |
| 73.7 |
5
|
D |
82.56 |
| 84.65 |
7
|
D |
101.54 |
| 93.3 |
9
|
D |
76.00 |
| 72.4 |
10
|
D |
67.56 |
| 70.2 |
11
|
D |
76.50 |
| 79.4 |
12
|
D |
73.28 |
| 81.5 |
13
|
T |
68.00 |
| 65.95 |
15
|
S |
166.64 |
| 168.5 |
18
|
S |
165.61 |
| 167.3 |
21
|
T |
63.48 |
| 63.2 |
23
|
T |
62.40 |
| 62.1 |
26
|
S |
168.30 |
| 168.2 |
29
|
D |
105.28 |
| 104.5 |
31
|
D |
73.95 |
| 74.9 |
32
|
D |
70.20 |
| 70.9 |
33
|
D |
78.00 |
| 78.0 |
34
|
D |
74.18 |
| 75.5 |
36
|
D |
105.23 |
| 105.45 |
38
|
D |
78.77 |
| 78.5 |
39
|
D |
71.70 |
| 71.7 |
40
|
D |
78.37 |
| 78.5 |
41
|
D |
75.59 |
| 75.3 |
42
|
D |
116.29 |
| 114.9 |
43
|
D |
145.54 |
| 147.0 |
44
|
S |
124.93 |
| 127.2 |
45
|
D |
130.20 |
| 131.2 |
46
|
D |
115.95 |
| 116.9 |
47
|
S |
159.62 |
| 161.35 |
48
|
D |
115.95 |
| 116.9 |
49
|
D |
130.20 |
| 131.2 |
50
|
S |
130.18 |
| 131.1 |
51
|
D |
129.56 |
| 131.1 |
52
|
D |
128.71 |
| 129.9 |
53
|
D |
133.38 |
| 134.75 |
54
|
D |
128.71 |
| 129.9 |
55
|
D |
129.56 |
| 131.1 |
56
|
D |
114.90 |
| 115.1 |
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
57
|
D |
146.59 |
| 147.0 |
58
|
S |
127.53 |
| 127.5 |
59
|
D |
111.81 |
| 111.65 |
60
|
S |
148.87 |
| 149.35 |
61
|
S |
149.24 |
| 150.8 |
62
|
D |
115.45 |
| 116.5 |
63
|
D |
123.82 |
| 124.25 |
64
|
T |
62.90 |
| 64.0 |
66
|
S |
166.33 |
| 168.9 |
71
|
T |
62.69 |
| 63.15 |
78
|
Q |
55.70 |
| 56.35 |
80
|
D |
114.20 |
| 114.8 |
81
|
D |
145.00 |
| 146.3 |
82
|
S |
124.93 |
| 127.1 |
83
|
D |
130.20 |
| 131.15 |
84
|
D |
115.95 |
| 116.8 |
85
|
S |
159.62 |
| 161.15 |
86
|
D |
115.95 |
| 116.8 |
87
|
D |
130.20 |
| 131.15 |
|
|
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