3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-1.4264 0.0150 2.2055 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -1.9801 -2.8008 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7715 3.1181 0.0053 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 -0.1943 2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0306 1.2449 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 0.0818 -0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7691 0.3693 -1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 0.5478 1.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9705 -3.2880 1.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 -1.3181 -0.3828 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8575 -0.9432 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 -0.1412 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 -0.2706 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 -0.3393 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -1.2234 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9503 0.0014 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -0.8828 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7714 1.1385 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5836 -0.3198 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 -2.4307 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 2.2395 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 0.7811 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9450 0.1250 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9539 2.0609 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 0.7344 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8806 0.8738 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 -1.7208 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 0.5123 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 -1.1156 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 1.3322 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9989 -1.3023 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2515 3.2350 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4728 0.6424 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8182 0.6026 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 0.9669 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 24 1 0 0 0 0
4 23 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 25 2 0 0 0 0
8 23 1 0 0 0 0
8 26 1 0 0 0 0
8 34 1 0 0 0 0
9 20 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 22 2 0 0 0 0
19 31 1 0 0 0 0
21 24 2 0 0 0 0
21 32 1 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
25 26 1 0 0 0 0
25 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile
4.2 InChl
InChI=1S/C17H9Cl2FN4O2/c18-13-5-11(24-17(26)23-15(25)8-22-24)6-14(19)16(13)12(7-21)9-1-3-10(20)4-2-9/h1-6,8,12H,(H,23,25,26)
4.3 InChlKey
XQKYUBTUOHHNDV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)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
