3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-0.3027 3.6095 -2.1947 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2824 -4.0722 0.8217 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 -0.0329 0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0037 -3.6257 -0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4615 1.3547 -1.3483 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 1.4223 0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5298 0.8222 0.5647 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2764 -0.4087 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 -3.3255 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2059 -0.8889 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0901 -1.4640 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8236 -2.2709 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7282 -2.8461 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1130 0.8292 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9186 1.1004 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 1.9667 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 2.1921 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 2.5273 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 2.2584 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3368 3.3222 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 1.6672 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 3.5421 2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 -0.2784 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 2.7034 1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7555 -1.0078 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9130 -2.2261 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8163 -0.4656 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1311 -2.9025 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0346 -1.1419 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1920 -2.3605 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7459 0.4800 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2970 -4.2500 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2091 -0.1691 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2335 -0.9265 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3250 -1.1599 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0266 -1.5466 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5689 -2.5887 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8725 -2.2025 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 -2.8097 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 -3.5701 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6027 -0.6320 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6206 -3.9904 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9113 -4.3626 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6874 0.6509 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 2.5949 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 3.9726 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 4.3655 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6511 -0.9706 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1732 0.0654 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 1.1905 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6021 2.8697 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0962 -2.6593 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7054 0.4829 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8607 -0.7199 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1403 -2.8873 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 41 1 0 0 0 0
4 9 1 0 0 0 0
4 42 1 0 0 0 0
4 43 1 0 0 0 0
5 14 2 0 0 0 0
5 17 1 0 0 0 0
6 19 2 0 0 0 0
6 21 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
7 50 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 45 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]pyridin-2-yl]pyridin-2-yl]cyclohexane-1,4-diamine
4.2 InChl
InChI=1S/C23H25ClFN5/c24-20-14-28-23(29-18-9-7-17(26)8-10-18)12-19(20)21-5-2-6-22(30-21)27-13-15-3-1-4-16(25)11-15/h1-6,11-12,14,17-18H,7-10,13,26H2,(H,27,30)(H,28,29)
4.3 InChlKey
XKHXPTSUVPZYDW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1N)NC2=NC=C(C(=C2)C3=NC(=CC=C3)NCC4=CC(=CC=C4)F)Cl
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
