3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
4.1270 3.5740 -1.5768 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 3.9052 0.5527 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 3.4007 -0.6698 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6247 -2.0380 0.6932 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -0.4642 -0.5641 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1976 -0.1299 1.5645 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5426 -2.5971 -0.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -2.2176 -0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 -1.1502 -0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 -2.7945 0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6817 -0.3169 -0.9360 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0379 -0.3607 -1.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1535 0.5764 -0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0054 1.6898 1.7546 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 -0.5918 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7025 1.6492 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2076 -0.1838 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1280 -1.0669 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 0.7661 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 1.1742 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 -1.5014 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 3.1016 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5897 -0.6907 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 -3.1868 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 -2.3094 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 -1.2756 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 -1.4943 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8530 0.3991 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2890 0.9461 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8698 1.3202 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3060 1.8671 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3002 -2.1245 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 1.1477 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 1.8627 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 -4.2231 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1508 -3.3107 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 -0.2698 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2396 0.5854 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4142 -0.7481 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2522 0.8204 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9149 1.4631 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8823 2.4646 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
6 23 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 21 2 0 0 0 0
10 21 1 0 0 0 0
10 24 2 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 38 1 0 0 0 0
12 28 1 0 0 0 0
12 39 1 0 0 0 0
13 28 2 0 0 0 0
13 30 1 0 0 0 0
14 29 2 0 0 0 0
14 31 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 19 2 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
24 35 1 0 0 0 0
25 26 2 0 0 0 0
25 36 1 0 0 0 0
26 27 1 0 0 0 0
26 37 1 0 0 0 0
28 29 1 0 0 0 0
29 40 1 0 0 0 0
30 31 2 0 0 0 0
30 41 1 0 0 0 0
31 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide
4.2 InChl
InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1+
4.3 InChlKey
DEVSOMFAQLZNKR-DAFODLJHSA-N
4.4 Canonical SMILES
C1=CN=C(C=N1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
4.5 lsomeric SMILES
C1=CN=C(C=N1)NNC(=O)/C=C/N2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
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
