3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-6.3734 1.1053 0.4278 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.6447 2.6068 -0.3778 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5258 1.0536 0.8628 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4051 0.7831 -1.2856 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 -3.2069 0.5763 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 -3.5302 -0.5771 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4934 -3.2631 1.5719 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 -0.7686 -0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3646 -0.6674 1.4978 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 2.2179 0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4975 1.2138 0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 2.9737 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9543 0.8497 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 0.6333 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -1.3261 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 -0.5287 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2142 1.4307 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2419 -0.7452 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2233 1.6711 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7056 1.2536 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 -2.8002 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8908 -2.0169 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5703 3.2609 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8863 -3.1524 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1206 -2.1426 -2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 2.1993 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5027 1.0936 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 -0.1983 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 -0.9906 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 2.5048 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 -1.3669 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 -2.0580 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 4.2762 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4154 -3.0584 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3869 -4.1259 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6497 -3.1315 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5576 -3.0799 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 -1.3081 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 -2.0996 -2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2384 3.1690 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 20 1 0 0 0 0
5 21 1 0 0 0 0
6 21 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 28 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 26 1 0 0 0 0
11 19 2 0 0 0 0
12 19 1 0 0 0 0
12 23 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
13 19 1 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 16 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 27 2 0 0 0 0
26 40 1 0 0 0 0
27 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enoate
4.2 InChl
InChI=1S/C16H12BrF6N3O2/c1-8(2)28-14(27)12(17)6-26-7-24-13(25-26)9-3-10(15(18,19)20)5-11(4-9)16(21,22)23/h3-8H,1-2H3/b12-6+
4.3 InChlKey
KDZWTGYCFWOXMR-WUXMJOGZSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(=CN1C=NC(=N1)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)Br
4.5 lsomeric SMILES
CC(C)OC(=O)/C(=C\N1C=NC(=N1)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)/Br
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
