3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
4.2803 1.9645 -0.2830 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1038 0.2732 -0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 1.5823 -0.9446 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 1.3680 -0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 0.2219 0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7627 0.2420 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0099 0.6052 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9586 -0.2424 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 0.5003 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2384 -0.2383 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 -0.3422 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 1.1371 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 0.3013 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4002 -0.2079 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 -1.4437 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 1.0335 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 -1.0789 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 -1.5611 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4820 0.6484 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8218 -1.1626 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2818 -0.4994 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9318 -2.0174 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9549 -1.0838 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 -0.7390 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3445 1.7206 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7225 -1.4894 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 -1.4326 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 -2.3608 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7404 1.5416 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 -1.5922 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8648 -2.3236 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4936 -1.7281 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3319 -0.5291 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 -3.0733 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9901 -1.3893 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
5 13 1 0 0 0 0
5 21 2 0 0 0 0
6 19 1 0 0 0 0
6 23 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
18 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[1-(2-fluoropyridin-3-yl)-5-methyltriazol-4-yl]quinoline
4.2 InChl
InChI=1S/C17H12FN5/c1-11-16(13-6-7-14-12(10-13)4-2-8-19-14)21-22-23(11)15-5-3-9-20-17(15)18/h2-10H,1H3
4.3 InChlKey
RTUBNVSZHGWRCV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=NN1C2=C(N=CC=C2)F)C3=CC4=C(C=C3)N=CC=C4
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
