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Details
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Molecule | 70073301 |
|---|
| Chemical name(s) |
Double bond configurations specified for the bond from:
28
to
29
|
| Chemical formula | C59H96O27 |
| Molecular weight | 1237.38 |
| Number of double bond equivalents (DBEs) | 12.0 |
| Number of all rings, size of smallest set of smallest rings | 20, 10 |
| Canonical name(s) |
|
| CAS-Number |
|
| Additional information |
wikidata;
Links from Unichem:
|
| Molecule keywords | |
| DOI | |
13C Spectrum | 70075299
Rating: 10 |
|---|
| Type | 13C |
|
Prediction conditions
|
| Program | ACD/Labs C+H NMR Predictors and DB, 2020.1.0 |
| Literature |
|
| Additional comments | ID: 32632; SMILES_ID: Q105116560_561312; multplicities generated from proton count |
| Additional information |
|
| Spectrum categories | acd_lotusv7 |
 |
|
Type: 13C  
|
|
Atom |
Mult.(coupling const.) |
Prediction
Shift |
| Prediction 0
acd_lotusv7 |
|
1
|
Q |
18.52 |
| 18.2 |
|
2
|
D |
70.90 |
| 70.25 |
|
4
|
D |
102.90 |
| 102.85 |
|
6
|
D |
71.04 |
| 78.4 |
|
7
|
D |
77.20 |
| 77.2 |
|
8
|
T |
61.10 |
| 61.35 |
|
11
|
D |
103.83 |
| 104.95 |
|
13
|
T |
67.33 |
| 69.35 |
|
14
|
D |
76.42 |
| 78.15 |
|
16
|
D |
95.48 |
| 95.85 |
|
18
|
S |
174.50 |
| 176.73 |
|
20
|
S |
44.50 |
| 49.2 |
|
21
|
T |
30.70 |
| 32.2 |
|
22
|
T |
34.50 |
| 36.0 |
|
23
|
S |
30.00 |
| 30.8 |
|
24
|
Q |
28.35 |
| 29.92 |
|
25
|
Q |
28.35 |
| 30.56 |
|
26
|
T |
45.80 |
| 47.15 |
|
27
|
D |
39.80 |
| 41.3 |
|
28
|
S |
142.50 |
| 141.78 |
|
29
|
D |
121.80 |
| 122.9 |
|
30
|
T |
23.99 |
| 26.78 |
|
31
|
D |
48.50 |
| 49.06 |
|
32
|
S |
37.90 |
| 37.1 |
|
33
|
Q |
15.68 |
| 14.55 |
|
34
|
T |
39.02 |
| 37.5 |
|
35
|
T |
26.80 |
| 26.6 |
|
36
|
D |
88.70 |
| 88.77 |
|
38
|
D |
105.59 |
| 105.75 |
|
40
|
T |
66.62 |
| 64.65 |
|
41
|
D |
67.40 |
| 68.18 |
|
43
|
D |
78.11 |
| 72.5 |
|
45
|
D |
84.13 |
| 82.9 |
|
47
|
D |
104.43 |
| 105.74 |
|
49
|
D |
78.77 |
| 78.15 |
|
50
|
T |
61.10 |
| 62.55 |
|
52
|
D |
71.70 |
| 71.45 |
|
54
|
D |
78.37 |
| 78.15 |
|
56
|
D |
77.10 |
| 76.2 |
|
58
|
S |
39.74 |
| 39.66 |
|
|
Atom |
Mult.(coupling const.) |
Prediction
Shift |
| Prediction 0
acd_lotusv7 |
|
59
|
Q |
21.70 |
| 24.01 |
|
60
|
Q |
21.70 |
| 22.33 |
|
61
|
D |
55.81 |
| 56.2 |
|
62
|
T |
19.20 |
| 18.22 |
|
63
|
T |
32.89 |
| 36.5 |
|
64
|
S |
40.70 |
| 40.1 |
|
65
|
Q |
18.00 |
| 17.6 |
|
66
|
S |
42.50 |
| 42.1 |
|
67
|
Q |
27.10 |
| 25.7 |
|
68
|
T |
34.40 |
| 40.01 |
|
69
|
D |
72.00 |
| 71.14 |
|
71
|
D |
67.94 |
| 74.0 |
|
73
|
D |
77.52 |
| 78.75 |
|
75
|
D |
70.75 |
| 70.93 |
|
77
|
D |
72.60 |
| 75.4 |
|
79
|
D |
70.81 |
| 76.55 |
|
81
|
D |
72.50 |
| 72.6 |
|
83
|
D |
72.70 |
| 72.43 |
|
85
|
D |
74.03 |
| 73.68 |
|
|
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