3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-4.1779 -3.4245 0.0922 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2670 -1.8132 1.0772 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2335 -1.9348 -1.0990 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 -1.9855 0.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1107 0.4525 -0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4962 2.3742 -0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0953 1.0830 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 -1.1752 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 0.2219 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3117 1.4754 0.4866 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7507 3.0797 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4007 1.0146 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8861 -0.9269 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 0.1768 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2604 -1.2673 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0173 -1.7871 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3121 3.1687 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 4.4628 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9523 0.0668 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4945 -2.1162 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3191 -0.7750 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7243 -0.2915 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7485 -1.0981 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 0.9758 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0539 -0.6195 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2807 0.6624 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4755 2.5738 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 2.9045 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4851 0.5189 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 -2.8568 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 3.7280 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5128 2.1835 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6139 3.6820 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 5.0173 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1341 4.3888 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 5.0522 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6077 1.1931 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5487 -2.0995 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3259 1.6587 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8680 -1.2302 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2810 1.0826 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 21 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 19 2 0 0 0 0
8 13 2 0 0 0 0
8 19 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 37 1 0 0 0 0
10 24 1 0 0 0 0
10 26 2 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-(propan-2-ylamino)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C16H15F3N6O/c1-9(2)21-12-6-11(16(17,18)19)7-13-22-15(24-25(12)13)23-14(26)10-4-3-5-20-8-10/h3-9,21H,1-2H3,(H,23,24,26)
4.3 InChlKey
BDAJJFZKNIYDOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NC1=CC(=CC2=NC(=NN12)NC(=O)C3=CN=CC=C3)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
