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
-2.0571 1.9061 3.2560 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0210 -4.5245 1.1336 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 -3.1087 1.5903 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6334 -4.1990 -0.2972 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9489 -1.2482 -0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2215 0.5949 -1.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 2.1948 1.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 -0.5886 -1.1519 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4913 1.1247 -0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 1.8591 0.2425 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 2.3619 1.1228 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 3.2049 -1.5508 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 0.3894 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1674 1.1430 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 -0.3731 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 -1.4242 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0403 -2.4918 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 -1.7009 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 -2.6296 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 1.9202 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8352 -3.5914 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5231 0.4179 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 -0.1202 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4104 0.6404 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0469 0.2712 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 1.7925 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5739 1.4233 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5192 2.1840 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9054 2.5719 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 1.0934 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 -0.1311 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 -1.7945 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8491 -3.4864 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5170 0.7592 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3111 -0.6538 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5018 0.6096 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0744 2.9660 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 0.3274 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 -0.3200 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9297 3.0828 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 15 2 0 0 0 0
7 20 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 20 1 0 0 0 0
11 37 1 0 0 0 0
12 29 3 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 27 1 0 0 0 0
25 39 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
28 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-5-[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxybenzonitrile
4.2 InChl
InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
4.3 InChlKey
ZIAOVIPSKUPPQW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)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
