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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 | H | 26 | 15 | 51 | N_A | N_A | 3.54 | N_A | N_A | N_A |
2 | C1 | 43 | 32 | 48,9,10,11 | 1 | 1 | 9.8 | N_A | N_A | N_A |
3 | C1 | 42 | 31 | 44,6,7,8 | 2 | 2 | 14.2 | N_A | N_A | N_A |
4 | C3 | 33 | 22 | 32,35,2 | 5 | 5 | 122.0 | N_A | N_A | N_A |
5 | C3 | 32 | 21 | 33,34,1 | 6 | 6 | 120.0 | N_A | N_A | N_A |
6 | C3 | 35 | 24 | 33,40,4 | 8 | 8 | 119.0 | N_A | N_A | N_A |
7 | C3 | 34 | 23 | 32,38,3 | 9 | 9 | 111.0 | N_A | N_A | N_A |
8 | C2 | 49 | 38 | 50,46,22,23 | 7 | 7 | 21.9 | N_A | N_A | N_A |
9 | C2 | 47 | 36 | 45,41,18,19 | 10 | 10 | 25.4 | N_A | N_A | N_A |
10 | C2 | 50 | 39 | 49,52,24,25 | 11 | 11 | 34.0 | N_A | N_A | N_A |
11 | C2 | 46 | 35 | 49,30,16,17 | 12 | 12 | 52.4 | N_A | N_A | N_A |
12 | C2 | 45 | 34 | 47,30,14,15 | 13 | 13 | 51.7 | N_A | N_A | N_A |
13 | C3 | 36 | 25 | 37,52,5 | 14 | 14 | 127.5 | N_A | N_A | N_A |
14 | C2 | 48 | 37 | 43,52,20,21 | 3 | 3 | 29.3 | N_A | N_A | N_A |
15 | C2 | 44 | 33 | 42,28,12,13 | 4 | 4 | 61.4 | N_A | N_A | N_A |
16 | C4 | 40 | 29 | 35,38,41 | 15 | 15 | 127.5 | N_A | N_A | N_A |
17 | C4 | 38 | 27 | 34,40,29 | 17 | 17 | 136.5 | N_A | N_A | N_A |
18 | C4 | 41 | 30 | 47,40,39 | 16 | 16 | 108.0 | N_A | N_A | N_A |
19 | C4 | 39 | 28 | 41,51,29 | 19 | 19 | 134.0 | N_A | N_A | N_A |
20 | C4 | 37 | 26 | 36,31,29 | 18 | 18 | 127.0 | N_A | N_A | N_A |
21 | C4 | 31 | 20 | 37,27,28 | 21 | 21 | 163.5 | N_A | N_A | N_A |
22 | C3 | 51 | 40 | 26,39,52,30 | 20 | 20 | 69.0 | N_A | N_A | N_A |
23 | C4 | 52 | 41 | 50,36,48,51 | 22 | 22 | 37.5 | N_A | N_A | N_A |
24 | N | 29 | 18 | 38,39,37 | 24 | 24 | N_A | N_A | N_A | N_A |
25 | N | 30 | 19 | 46,45,51 | 23 | 23 | N_A | N_A | N_A | N_A |
26 | O | 27 | 16 | 31 | 25 | 25 | N_A | N_A | N_A | N_A |
27 | O | 28 | 17 | 44,31 | 26 | 26 | N_A | N_A | N_A | N_A |
28 | H | 9 | 7 | 43 | N_A | N_A | 0.96 | N_A | N_A | N_A |
29 | H | 10 | 7 | 43 | N_A | N_A | 0.96 | N_A | N_A | N_A |
30 | H | 11 | 7 | 43 | N_A | N_A | 0.96 | N_A | N_A | N_A |
31 | H | 6 | 6 | 42 | N_A | N_A | 1.3 | N_A | N_A | N_A |
32 | H | 7 | 6 | 42 | N_A | N_A | 1.3 | N_A | N_A | N_A |
33 | H | 8 | 6 | 42 | N_A | N_A | 1.3 | N_A | N_A | N_A |
34 | H | 22 | 13 | 49 | N_A | N_A | 1.45 | N_A | N_A | N_A |
35 | H | 23 | 13 | 49 | N_A | N_A | 1.55 | N_A | N_A | N_A |
36 | H | 18 | 11 | 47 | N_A | N_A | 2.515 | N_A | N_A | N_A |
37 | H | 19 | 11 | 47 | N_A | N_A | 2.545 | N_A | N_A | N_A |
38 | H | 24 | 14 | 50 | N_A | N_A | 1.335 | N_A | N_A | N_A |
39 | H | 25 | 14 | 50 | N_A | N_A | 1.585 | N_A | N_A | N_A |
40 | H | 16 | 10 | 46 | N_A | N_A | 2.19 | N_A | N_A | N_A |
41 | H | 17 | 10 | 46 | N_A | N_A | 2.29 | N_A | N_A | N_A |
42 | H | 14 | 9 | 45 | N_A | N_A | 2.58 | N_A | N_A | N_A |
43 | H | 15 | 9 | 45 | N_A | N_A | 2.68 | N_A | N_A | N_A |
44 | H | 20 | 12 | 48 | N_A | N_A | 1.29 | N_A | N_A | N_A |
45 | H | 21 | 12 | 48 | N_A | N_A | 1.29 | N_A | N_A | N_A |
46 | H | 12 | 8 | 44 | N_A | N_A | 4.19 | N_A | N_A | N_A |
47 | H | 13 | 8 | 44 | N_A | N_A | 4.19 | N_A | N_A | N_A |
48 | H | 2 | 2 | 33 | N_A | N_A | 6.93 | N_A | N_A | N_A |
49 | H | 1 | 1 | 32 | N_A | N_A | 7.46 | N_A | N_A | N_A |
50 | H | 4 | 4 | 35 | N_A | N_A | 7.37 | N_A | N_A | N_A |
51 | H | 3 | 3 | 34 | N_A | N_A | 7.57 | N_A | N_A | N_A |
52 | H | 5 | 5 | 36 | N_A | N_A | 6.71 | N_A | N_A | N_A |
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