3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
3.8457 -3.3871 1.1774 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 -3.4449 -0.9906 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 -3.4654 0.0936 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3115 2.8700 -0.0813 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3329 1.3171 1.0469 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3315 1.2554 -1.1209 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -1.5584 -1.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6234 1.5832 -0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6206 0.6922 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 2.6137 -0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 -1.4776 1.2417 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2335 0.9665 0.5786 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0743 -1.1318 -0.5954 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8593 0.6414 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1447 -1.4033 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2734 0.7319 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0402 1.3834 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9114 -0.7519 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 -0.6615 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 1.3126 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 -2.8932 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5366 1.5245 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9419 2.7303 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9844 1.3894 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 0.1918 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0765 0.0782 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 -1.0202 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 1.0384 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7321 -0.9955 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7535 -0.1291 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 2.4699 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9972 -1.3405 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2872 -1.1693 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5575 2.3120 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 3.6994 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 1.9199 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1985 -1.8086 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6913 -1.0296 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 -2.2872 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8334 -0.2127 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
6 22 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 20 2 0 0 0 0
10 20 1 0 0 0 0
10 23 2 0 0 0 0
11 27 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 28 2 0 0 0 0
12 30 1 0 0 0 0
13 29 1 0 0 0 0
13 30 2 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
23 35 1 0 0 0 0
24 25 2 0 0 0 0
24 34 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
28 36 1 0 0 0 0
29 37 1 0 0 0 0
30 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
4.2 InChl
InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6-
4.3 InChlKey
JFBAVWVBLRIWHM-MLPAPPSSSA-N
4.4 Canonical SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NN(C=N2)C=C(C3=CN=CN=C3)C(=O)N
4.5 lsomeric SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NN(C=N2)/C=C(/C3=CN=CN=C3)\C(=O)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
