3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-2.3777 -2.9938 -0.9577 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.4631 1.7559 -0.7411 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.6452 0.9687 1.2924 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 -2.0891 0.2048 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 1.6263 0.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7127 -0.3396 -0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4574 0.6637 -1.6629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8739 -0.1874 0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 0.0737 -0.9058 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7945 -0.7290 1.4539 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 -0.4387 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7287 0.6311 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3606 -0.4906 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3575 0.6877 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2650 -1.5835 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6551 -1.6156 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 -0.3855 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8447 0.9966 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 0.2553 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9371 1.4343 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 -0.7797 1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4801 -0.2698 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 0.2587 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7939 -0.9495 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2851 1.4084 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8483 0.1244 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3175 2.7386 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1418 -0.9753 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8872 0.2037 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8805 1.5821 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 -2.4888 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0863 -1.1508 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 -0.4864 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8807 2.3175 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3202 0.5009 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 2.7749 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9668 3.5831 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3732 2.8972 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6105 -1.9134 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9367 0.1833 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 24 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 23 2 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 33 1 0 0 0 0
9 17 1 0 0 0 0
9 26 2 0 0 0 0
10 21 1 0 0 0 0
10 22 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
21 32 1 0 0 0 0
22 26 1 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
25 34 1 0 0 0 0
26 35 1 0 0 0 0
27 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
28 29 1 0 0 0 0
28 39 1 0 0 0 0
29 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluoro-6-methylbenzamide
4.2 InChl
InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27)
4.3 InChlKey
QQMKTHUGOQDEIL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)F)C(=O)NC2=NC=C(N=C2)C3=CC4=C(C=C3Cl)OC(O4)(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
