3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-2.2845 -2.3701 -0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 -0.5020 0.0005 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2723 -2.3091 -1.0828 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2503 -2.3047 1.0916 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8971 2.5074 0.0004 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0467 2.8376 -1.0818 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 2.8144 1.0927 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 -2.9223 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 -0.7710 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 -2.9226 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9358 0.1186 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4835 -1.1475 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 -1.2103 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5094 0.0792 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7597 1.2951 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 -1.6170 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -1.1292 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9090 -1.5532 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -1.6185 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1600 1.8661 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1600 1.8664 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 0.2446 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 0.7199 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8189 -2.0269 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9604 3.0085 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 3.0087 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3743 -0.1783 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1302 -1.5517 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3606 3.5798 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5690 2.1881 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8767 0.9594 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8573 1.4331 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8573 1.4337 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 0.9626 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6678 -3.1035 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4027 0.1723 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2722 3.4530 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2725 3.4536 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9615 -2.2508 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9839 4.4692 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 30 1 0 0 0 0
6 30 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 16 2 0 0 0 0
9 19 1 0 0 0 0
10 19 2 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
17 24 1 0 0 0 0
20 25 1 0 0 0 0
20 32 1 0 0 0 0
21 26 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 27 2 0 0 0 0
23 30 1 0 0 0 0
24 28 2 0 0 0 0
24 35 1 0 0 0 0
25 29 2 0 0 0 0
25 37 1 0 0 0 0
26 29 1 0 0 0 0
26 38 1 0 0 0 0
27 28 1 0 0 0 0
27 36 1 0 0 0 0
28 39 1 0 0 0 0
29 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
4.2 InChl
InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
4.3 InChlKey
OYMNPJXKQVTQTR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(SC(=C2)C3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F)C(F)(F)F
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
