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Atom ID | Atom Type | SMILES Canonical ID | SMILES Symmetry Class | Neighbors | InChI Canonical ID | InChI Symmetry Class | Empirical Chemical Shift | Theoretical Chemical Shift | Experimental Chemical Shift | Literature NMR Data |
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1 | C3 | 37 | 21 | 41,38,2 | 13 | 13 | 130.5 | N_A | N_A | N_A |
2 | C2 | 41 | 25 | 37,45,7,8 | 14 | 14 | 27.4 | N_A | N_A | N_A |
3 | C2 | 45 | 29 | 41,47,15,16 | 15 | 15 | 29.3 | N_A | N_A | N_A |
4 | C2 | 47 | 31 | 45,43,19,20 | 16 | 16 | 24.8 | N_A | N_A | N_A |
5 | C2 | 43 | 27 | 47,39,11,12 | 17 | 17 | 36.2 | N_A | N_A | N_A |
6 | C4 | 39 | 23 | 43,36,35 | 18 | 18 | 177.5 | N_A | N_A | N_A |
7 | O | 36 | 20 | 39,1 | 19 | 19 | N_A | N_A | N_A | N_A |
8 | O | 35 | 19 | 39 | 20 | 19 | N_A | N_A | N_A | N_A |
9 | C3 | 38 | 22 | 37,42,3 | 12 | 12 | 130.5 | N_A | N_A | N_A |
10 | C2 | 42 | 26 | 38,46,9,10 | 11 | 11 | 27.7 | N_A | N_A | N_A |
11 | C2 | 46 | 30 | 42,49,17,18 | 10 | 10 | 29.9 | N_A | N_A | N_A |
12 | C2 | 49 | 33 | 46,51,23,24 | 9 | 9 | 29.7 | N_A | N_A | N_A |
13 | C2 | 51 | 35 | 49,53,27,28 | 8 | 8 | 29.7 | N_A | N_A | N_A |
14 | C2 | 53 | 37 | 51,54,31,32 | 7 | 7 | 29.6 | N_A | N_A | N_A |
15 | C2 | 54 | 38 | 53,52,33,34 | 6 | 6 | 29.6 | N_A | N_A | N_A |
16 | C2 | 52 | 36 | 54,50,29,30 | 5 | 5 | 29.6 | N_A | N_A | N_A |
17 | C2 | 50 | 34 | 52,48,25,26 | 4 | 4 | 29.3 | N_A | N_A | N_A |
18 | C2 | 48 | 32 | 50,44,21,22 | 3 | 3 | 31.8 | N_A | N_A | N_A |
19 | C2 | 44 | 28 | 48,40,13,14 | 2 | 2 | 22.7 | N_A | N_A | N_A |
20 | C1 | 40 | 24 | 44,4,5,6 | 1 | 1 | 14.1 | N_A | N_A | N_A |
21 | H | 7 | 5 | 41 | N_A | N_A | 1.96 | N_A | N_A | N_A |
22 | H | 8 | 5 | 41 | N_A | N_A | 1.96 | N_A | N_A | N_A |
23 | H | 15 | 9 | 45 | N_A | N_A | 1.33 | N_A | N_A | N_A |
24 | H | 16 | 9 | 45 | N_A | N_A | 1.33 | N_A | N_A | N_A |
25 | H | 19 | 11 | 47 | N_A | N_A | 1.56 | N_A | N_A | N_A |
26 | H | 20 | 11 | 47 | N_A | N_A | 1.56 | N_A | N_A | N_A |
27 | H | 11 | 7 | 43 | N_A | N_A | 2.23 | N_A | N_A | N_A |
28 | H | 12 | 7 | 43 | N_A | N_A | 2.23 | N_A | N_A | N_A |
29 | H | 9 | 6 | 42 | N_A | N_A | 1.96 | N_A | N_A | N_A |
30 | H | 10 | 6 | 42 | N_A | N_A | 1.96 | N_A | N_A | N_A |
31 | H | 17 | 10 | 46 | N_A | N_A | 1.33 | N_A | N_A | N_A |
32 | H | 18 | 10 | 46 | N_A | N_A | 1.33 | N_A | N_A | N_A |
33 | H | 23 | 13 | 49 | N_A | N_A | 1.29 | N_A | N_A | N_A |
34 | H | 24 | 13 | 49 | N_A | N_A | 1.29 | N_A | N_A | N_A |
35 | H | 27 | 15 | 51 | N_A | N_A | 1.29 | N_A | N_A | N_A |
36 | H | 28 | 15 | 51 | N_A | N_A | 1.29 | N_A | N_A | N_A |
37 | H | 31 | 17 | 53 | N_A | N_A | 1.3 | N_A | N_A | N_A |
38 | H | 32 | 17 | 53 | N_A | N_A | 1.3 | N_A | N_A | N_A |
39 | H | 33 | 18 | 54 | N_A | N_A | 1.26 | N_A | N_A | N_A |
40 | H | 34 | 18 | 54 | N_A | N_A | 1.26 | N_A | N_A | N_A |
41 | H | 29 | 16 | 52 | N_A | N_A | 1.26 | N_A | N_A | N_A |
42 | H | 30 | 16 | 52 | N_A | N_A | 1.26 | N_A | N_A | N_A |
43 | H | 25 | 14 | 50 | N_A | N_A | 1.26 | N_A | N_A | N_A |
44 | H | 26 | 14 | 50 | N_A | N_A | 1.26 | N_A | N_A | N_A |
45 | H | 21 | 12 | 48 | N_A | N_A | 1.26 | N_A | N_A | N_A |
46 | H | 22 | 12 | 48 | N_A | N_A | 1.26 | N_A | N_A | N_A |
47 | H | 13 | 8 | 44 | N_A | N_A | 1.26 | N_A | N_A | N_A |
48 | H | 14 | 8 | 44 | N_A | N_A | 1.26 | N_A | N_A | N_A |
49 | H | 4 | 4 | 40 | N_A | N_A | 0.86 | N_A | N_A | N_A |
50 | H | 5 | 4 | 40 | N_A | N_A | 0.86 | N_A | N_A | N_A |
51 | H | 6 | 4 | 40 | N_A | N_A | 0.86 | N_A | N_A | N_A |
52 | H | 2 | 2 | 37 | N_A | N_A | 5.42 | N_A | N_A | N_A |
53 | H | 1 | 1 | 36 | N_A | N_A | 12.35 | N_A | N_A | N_A |
54 | H | 3 | 3 | 38 | N_A | N_A | 5.42 | N_A | N_A | N_A |
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