3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 0 0 0 0 0 0999 V2000
5.2068 1.7315 0.8751 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 1.0942 -1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 -0.6312 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9989 0.1735 0.3266 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4520 1.2867 1.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 1.0365 1.3265 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6635 0.1208 0.1299 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2858 -1.1351 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4187 -0.2245 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9326 -1.2448 1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8154 -1.1757 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6203 0.4292 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 -0.3154 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 0.6259 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3586 -0.3515 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3537 1.5523 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 0.5761 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9984 1.5193 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8961 0.5661 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 -0.1529 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 -1.0797 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2897 -0.2814 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4956 -1.5406 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3873 0.5071 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7944 -1.9737 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8343 -1.1128 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5005 -1.9268 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3761 -0.3986 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2098 0.8161 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4029 -0.8806 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5633 -2.1050 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6790 -2.2240 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9719 -1.0611 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9878 -1.0832 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 2.2775 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 2.2372 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9116 -0.8841 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 -0.9491 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7294 -2.1209 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7161 -2.2726 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9889 -2.9629 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8659 -1.4054 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 6 2 0 0 0 0
5 19 1 0 0 0 0
7 24 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 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 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-cyclopropyl-5-[1-(2-fluoropyridin-3-yl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
4.2 InChl
InChI=1S/C19H16FN5O/c1-11-17(22-23-25(11)16-3-2-8-21-18(16)20)12-4-7-15-13(9-12)10-24(19(15)26)14-5-6-14/h2-4,7-9,14H,5-6,10H2,1H3
4.3 InChlKey
XZBFQWRAIYRPPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=NN1C2=C(N=CC=C2)F)C3=CC4=C(C=C3)C(=O)N(C4)C5CC5
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
