3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-4.5394 -0.7554 -1.1083 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7219 -0.8088 0.8994 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7384 -2.2615 -0.7803 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 0.9629 0.2022 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0254 1.2764 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 0.8285 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 2.1652 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2508 0.5749 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 0.3249 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -0.3489 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7792 2.3360 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 0.2296 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 -0.2775 1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 -1.2486 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4337 -0.3900 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3359 -0.6415 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2466 -1.9664 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 0.9074 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 2.3477 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0199 1.8019 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 0.1376 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 2.0344 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 3.0878 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 1.4797 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 2.5083 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4324 3.2106 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 0.4310 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 -0.4643 2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9595 -0.3820 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 -1.2382 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 -1.1219 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 -2.5411 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
2 29 1 0 0 0 0
3 14 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)-1H-imidazole
4.2 InChl
InChI=1S/C14H15FN2/c1-2-14(13-8-16-9-17-13)6-10-3-4-12(15)5-11(10)7-14/h3-5,8-9H,2,6-7H2,1H3,(H,16,17)
4.3 InChlKey
KXSUAWAUCNFBQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(CC2=C(C1)C=C(C=C2)F)C3=CN=CN3
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
