3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
2.7526 -2.7235 -0.2910 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 2.8484 0.9245 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.0154 0.7290 -1.6496 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 0.8832 -1.5967 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3041 1.7844 0.1475 F 0 0 0 0 0 0 0 0 0 0 0 0
8.3562 -0.9610 -0.0088 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5651 -1.2976 1.1826 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4539 0.6931 1.0938 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8974 1.8764 -0.7601 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1184 -2.1199 0.5272 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 -0.1952 0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9837 -1.8632 -0.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7476 -2.0860 -0.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 0.3110 0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 -0.1694 -0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 -0.0923 -0.8227 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0102 0.6109 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -0.0844 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 0.2000 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1822 -0.4121 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 -1.1799 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2811 1.1540 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 1.2968 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 -1.0371 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2319 -0.6920 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9761 -0.1407 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7314 -0.8795 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0081 1.2299 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1376 -0.8028 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2016 1.9382 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3312 -0.0945 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3631 1.2759 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0961 -1.0109 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9074 2.0061 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 -1.9273 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6733 1.2357 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6142 0.8088 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2261 3.0051 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2355 -0.6103 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2924 1.8274 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
5 17 1 0 0 0 0
6 20 1 0 0 0 0
7 20 1 0 0 0 0
8 20 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 25 2 0 0 0 0
13 27 2 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
14 36 1 0 0 0 0
15 25 1 0 0 0 0
15 27 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 34 1 0 0 0 0
24 35 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 38 1 0 0 0 0
31 32 1 0 0 0 0
31 39 1 0 0 0 0
32 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
4.2 InChl
InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
4.3 InChlKey
PWPJGUXAGUPAHP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)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
