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
-4.8589 -0.6052 -1.5961 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3169 -1.5540 0.2997 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2025 -2.6431 -1.2168 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4998 2.4365 2.2287 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 3.1666 0.9629 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 2.2142 2.8563 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 0.3197 1.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6811 -2.5115 0.2075 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7778 -1.5304 0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 -3.3016 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8777 0.6242 -0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 1.8382 -0.4025 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 3.1158 -0.8248 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5286 1.2017 -2.7255 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -1.2141 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 -0.9130 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7943 0.7987 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 0.0275 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 -1.6843 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 0.3285 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 -2.0081 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3288 -1.4159 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 2.1259 1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 -3.5624 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0545 -2.4676 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7740 -1.3599 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0837 -0.0613 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0503 2.0302 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 1.0900 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 3.2274 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 2.2873 -2.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2955 0.3991 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 -2.6504 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 0.9299 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2630 -4.5640 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5669 -3.4105 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8569 -1.3702 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 0.3318 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 2.5033 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 0.2067 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4552 4.0983 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 2.3767 -3.0239 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
(Z)-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-RJRFIUFISA-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
