3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-1.7606 1.4578 -1.4483 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 -1.4333 2.1924 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 2.3595 1.0131 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9886 -2.4167 -0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 -1.5174 -0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5128 -0.0049 1.0416 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 1.9997 0.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 1.1779 1.4638 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 -1.8751 -0.3612 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2655 -3.0537 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5248 -3.9400 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 -1.1214 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0873 -3.7445 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7444 1.2667 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2578 -0.0250 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 1.7401 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 -1.1019 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2504 1.7800 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 2.3234 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4859 -0.9444 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 2.6799 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5994 -0.0540 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 1.0384 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8673 -0.3852 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4178 1.8425 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9373 0.4188 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7125 1.5327 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 -1.1989 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2603 -2.7633 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 -3.5708 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 -4.9859 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 -3.5683 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 -1.7775 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4621 -0.7302 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 -4.4450 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 -3.8612 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 -1.9452 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 -0.1985 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5839 1.4369 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 2.4466 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1630 3.1132 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0543 -1.2527 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 2.7141 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9457 0.1771 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5458 2.1585 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 20 2 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 14 2 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 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 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
16 18 2 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-chlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
4.2 InChl
InChI=1S/C19H18ClN3O2S2/c20-15-7-2-1-6-14(15)16(24)12-27-19-22-21-18(17-8-4-10-26-17)23(19)11-13-5-3-9-25-13/h1-2,4,6-8,10,13H,3,5,9,11-12H2
4.3 InChlKey
LWXDHGQHNAWPPW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(OC1)CN2C(=NN=C2SCC(=O)C3=CC=CC=C3Cl)C4=CC=CS4
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
