3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
3.2278 1.0880 1.3573 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0594 2.7791 -1.2368 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 0.3473 1.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3065 -1.8003 0.1998 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 -1.5831 0.6792 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8902 -2.7522 2.1089 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9169 -1.9740 1.6017 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -2.6884 2.4738 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 1.5939 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 -2.2856 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 -1.5118 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 -0.2286 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 -2.0617 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 -2.0862 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 -0.8026 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9938 0.4804 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2182 -1.3772 -2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5866 -0.0940 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 0.4594 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 -1.3163 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 1.2080 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 -0.5676 -2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1428 0.6946 -2.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 1.5328 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 2.5750 1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 3.7561 1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2627 2.7577 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 3.8573 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 -2.2131 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6940 -3.3529 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -1.2377 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 -3.0841 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 1.4773 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6797 -1.8243 -2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3364 0.4571 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7714 -2.3025 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -0.9684 -3.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 1.2636 -3.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 2.4798 2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4109 4.5960 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 2.7861 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 4.7680 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 13 2 0 0 0 0
7 8 2 0 0 0 0
9 24 1 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
26 28 2 0 0 0 0
26 40 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,3-dichlorophenyl)-N-[(2-pyridin-2-yloxyphenyl)methyl]tetrazol-5-amine
4.2 InChl
InChI=1S/C19H14Cl2N6O/c20-14-7-5-8-15(18(14)21)27-19(24-25-26-27)23-12-13-6-1-2-9-16(13)28-17-10-3-4-11-22-17/h1-11H,12H2,(H,23,24,26)
4.3 InChlKey
GMVNBKZQJFRFAR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CNC2=NN=NN2C3=C(C(=CC=C3)Cl)Cl)OC4=CC=CC=N4
4.5 lsomeric SMILES
-
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
