3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
1.6016 0.8421 2.5854 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5954 2.8176 -0.4220 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3683 -1.8759 -0.0082 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1257 0.3123 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 -0.0285 -0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 -3.6241 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 -2.0085 -0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3011 -4.2741 0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3786 3.2112 -0.2598 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2615 -1.0149 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9086 0.7842 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9678 -0.2737 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5890 -0.3465 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2543 1.3569 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9528 0.6561 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3342 0.0452 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 -1.3282 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 0.7199 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 -2.2780 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 1.1227 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 0.9656 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 2.0677 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4995 1.7713 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 1.6145 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 2.0173 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -3.2521 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4376 -1.8168 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8483 -1.4546 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 1.6016 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 0.1330 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3135 -1.0995 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4737 0.3778 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1366 2.0921 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7315 1.8633 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 0.6591 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 -4.1569 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 2.0863 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8557 1.7993 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 -3.4184 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 25 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 36 1 0 0 0 0
7 19 2 0 0 0 0
7 26 1 0 0 0 0
8 26 2 0 0 0 0
9 22 3 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 2 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 35 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
4.2 InChl
InChI=1S/C17H13Cl2N5OS/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16-21-9-22-23-16/h1-2,7,9H,3-6H2,(H,21,22,23)
4.3 InChlKey
XPMQWMAEFFQIRZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=C(C(=C(S2)C3=NC=NN3)C4=C(C=C(C=C4)Cl)Cl)C#N
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
