3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
1.3047 0.1949 2.6858 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.8624 1.4373 -0.2114 S 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 0.7766 0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1043 1.7583 -1.6125 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -1.2748 -0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 -1.0933 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7139 -2.9778 -0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -0.1119 -1.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -3.2680 -0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 -3.4658 -0.1373 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2704 -2.7838 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9570 4.0173 0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8362 -1.6698 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 0.2752 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0830 -0.9409 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7148 -2.1260 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3997 0.4988 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 -1.1018 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1705 -0.3646 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 0.9753 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 0.9420 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4272 0.5880 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7346 -1.8602 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4765 2.9553 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 2.3422 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9255 2.3089 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 3.0091 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7415 -2.8003 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1324 -2.5455 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 -0.3405 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9602 -1.5088 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1933 -0.4831 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2353 0.9321 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0104 0.6469 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0525 2.0620 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4401 1.9195 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2771 3.0771 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8045 -1.7757 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8937 -0.4721 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3216 0.4116 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5372 1.2464 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0452 -0.8178 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2158 2.7283 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6457 3.4447 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3614 3.5946 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 2.9029 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 2.8281 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5524 4.0734 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 -3.8479 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6590 -1.4654 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1587 1.0826 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0904 0.5198 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5934 3.0476 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
5 29 1 0 0 0 0
5 31 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 15 2 0 0 0 0
8 22 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 29 2 0 0 0 0
11 31 2 0 0 0 0
12 37 3 0 0 0 0
13 15 1 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
15 18 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 28 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
32 34 1 0 0 0 0
32 50 1 0 0 0 0
33 35 2 0 0 0 0
33 51 1 0 0 0 0
34 36 2 0 0 0 0
34 52 1 0 0 0 0
35 36 1 0 0 0 0
35 53 1 0 0 0 0
36 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonylpyridin-2-yl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile
4.2 InChl
InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+
4.3 InChlKey
HIWVLHPKZNBSBE-OUKQBFOZSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CN=C(C=C1)C2=NN=C(N2C3=CC=CC=C3Cl)C=CC4=NN=C(O4)C5=CC=C(C=C5)C#N
4.5 lsomeric SMILES
CS(=O)(=O)C1=CN=C(C=C1)C2=NN=C(N2C3=CC=CC=C3Cl)/C=C/C4=NN=C(O4)C5=CC=C(C=C5)C#N
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
