3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-0.7308 -3.4267 1.6367 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 4.5312 0.4779 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8332 -0.7279 -1.6794 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2516 -1.8887 0.0578 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4607 -0.0985 0.3050 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 -0.5997 -0.2449 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 -2.3212 -0.8619 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 0.9449 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7079 2.5557 0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 1.6382 0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8628 3.9328 0.4348 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0748 -1.7186 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 -2.7799 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 -1.0111 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3586 0.7222 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 -1.8882 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4591 -4.0956 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 -0.0631 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 2.2323 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4402 -3.2045 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 -4.2899 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8677 1.7749 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 3.2640 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 2.9043 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0437 2.1549 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 0.6191 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1705 0.2233 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 1.3791 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9945 -0.1567 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4013 -0.6068 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2251 -1.0650 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0656 -4.9457 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 0.6761 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 0.4407 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6686 -0.6100 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 -5.3012 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 3.4648 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0766 3.0527 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 0.3090 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 1.6922 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 -1.0515 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 3.6627 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 4.8729 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 23 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 30 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
8 15 1 0 0 0 0
8 19 2 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
9 37 1 0 0 0 0
10 15 2 0 0 0 0
10 24 1 0 0 0 0
11 24 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
25 28 1 0 0 0 0
25 38 1 0 0 0 0
26 29 2 0 0 0 0
26 39 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 40 1 0 0 0 0
29 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
4.2 InChl
InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)
4.3 InChlKey
TWLWOOPCEXYVBE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N)C=C(C=C2)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
