3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-2.1481 1.5270 4.1869 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1609 2.0295 -0.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9558 -1.8122 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9602 -2.3556 0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5393 -0.5015 -2.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 -0.8114 -0.8004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6762 0.8127 -0.5790 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9155 0.6293 1.2573 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0289 2.2138 2.8517 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5739 0.4056 -1.8016 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5038 -1.6803 -1.4954 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1143 -2.3548 0.3413 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2217 1.4064 -1.6956 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7135 1.7723 -1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0364 -0.1156 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5605 0.9871 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3115 -0.5140 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5598 1.9790 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3160 -1.7132 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3022 -2.7192 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3577 1.8944 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9138 1.3384 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 1.2122 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 -4.1236 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1933 -2.6691 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 -2.2673 2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 2.3127 1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8625 0.4028 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2961 0.7093 -1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 1.6645 2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 -0.2219 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4060 2.0458 -2.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5268 -1.4830 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7216 1.8458 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 2.8482 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0785 1.5531 -2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -0.3706 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3519 -0.4703 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6227 1.2007 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3187 1.3190 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6702 -0.8922 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 -1.0492 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 3.0041 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 1.3687 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 -4.8753 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8447 -4.3047 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9153 -4.3398 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7609 -3.3670 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 -1.6631 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3857 -2.9069 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4598 -1.1812 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -2.5238 2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8650 -2.7410 2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7244 2.7895 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2694 0.3332 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 -0.0448 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4372 2.4141 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 1.9367 -3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 2.8157 -2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 -2.1516 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5433 -3.2681 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 19 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 23 1 0 0 0 0
8 28 2 0 0 0 0
9 27 1 0 0 0 0
9 30 2 0 0 0 0
10 31 2 0 0 0 0
11 33 2 0 0 0 0
12 33 1 0 0 0 0
12 60 1 0 0 0 0
12 61 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 27 2 0 0 0 0
22 23 2 0 0 0 0
23 30 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
31 33 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3S)-3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxymethyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C21H28ClN7O4/c1-5-29-16-13(9-24-17(22)14(16)25-19(29)15-18(23)27-33-26-15)31-11-12-7-6-8-28(10-12)20(30)32-21(2,3)4/h9,12H,5-8,10-11H2,1-4H3,(H2,23,27)/t12-/m0/s1
4.3 InChlKey
CDLGJRGFBNUUSL-LBPRGKRZSA-N
4.4 Canonical SMILES
CCN1C2=C(C(=NC=C2OCC3CCCN(C3)C(=O)OC(C)(C)C)Cl)N=C1C4=NON=C4N
4.5 lsomeric SMILES
CCN1C2=C(C(=NC=C2OC[C@H]3CCCN(C3)C(=O)OC(C)(C)C)Cl)N=C1C4=NON=C4N
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
