3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
8.7423 -2.8407 0.3833 F 0 0 0 0 0 0 0 0 0 0 0 0
10.0494 -1.1607 0.8270 F 0 0 0 0 0 0 0 0 0 0 0 0
9.5336 -1.6298 -1.2326 F 0 0 0 0 0 0 0 0 0 0 0 0
-11.4495 -1.0318 0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7439 -0.2837 2.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2929 0.0046 0.3466 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 1.8147 0.3424 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7614 -0.9525 -0.6275 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9506 -0.2275 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0444 -0.4941 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1180 -1.3589 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3434 0.2359 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6521 -0.9577 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8781 0.6408 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3999 -0.6695 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5845 -0.1059 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2263 0.9576 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 -0.8129 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1718 -0.6264 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8847 1.3141 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 -0.4562 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9013 0.6072 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 0.9773 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9313 2.2434 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 2.5299 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 1.5551 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 0.3198 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6558 0.9926 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7801 1.2801 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 -0.1252 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8951 0.4525 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8358 -0.6413 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0144 -1.5508 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9207 0.6313 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0996 -1.3470 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1743 -2.2535 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5172 -1.6425 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9091 1.0886 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4191 -0.5671 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 -1.8105 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5866 -0.1645 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8281 1.5443 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4708 0.9145 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4485 -1.6828 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9059 0.0143 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9751 1.5212 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 -1.6432 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6261 2.1427 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 -1.0167 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9827 -1.0157 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 3.0003 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6564 3.5144 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 -0.4835 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7180 2.7878 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7979 2.1449 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8648 -0.4018 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7721 0.6760 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 19 1 0 0 0 0
4 50 1 0 0 0 0
5 19 2 0 0 0 0
6 23 2 0 0 0 0
6 27 1 0 0 0 0
7 26 1 0 0 0 0
7 28 1 0 0 0 0
7 54 1 0 0 0 0
8 30 1 0 0 0 0
8 32 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 21 2 0 0 0 0
18 47 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-[5-[[6-(trifluoromethyl)pyridin-3-yl]amino]pyridin-2-yl]phenyl]cyclohexyl]acetic acid
4.2 InChl
InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)
4.3 InChlKey
GXALXAKNHIROPE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)C3=NC=C(C=C3)NC4=CN=C(C=C4)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
