3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-1.8702 -2.8918 0.6757 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 2.8501 0.7898 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 -0.0449 1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 -0.0372 -1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0571 0.0999 -1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 -0.0744 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1014 -0.1169 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6405 -0.0192 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7269 -0.0962 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7613 0.0956 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 -0.0723 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1255 0.1891 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -0.0392 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0531 -0.0158 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6950 -1.2089 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 1.2063 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 -1.1788 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 1.2363 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6334 0.0437 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9702 0.0748 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2185 -0.9551 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1513 0.8044 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 -1.0176 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1783 0.7428 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7866 -0.9191 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6788 0.8412 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 -0.9744 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 0.7837 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7430 -0.7747 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6053 0.9845 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 -0.9668 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6730 0.8158 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3274 -0.6991 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9116 0.2687 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1872 1.0697 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5264 -2.1076 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4592 2.1887 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
5 20 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,6-dibromo-4-cyanophenyl) octanoate
4.2 InChl
InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
4.3 InChlKey
DQKWXTIYGWPGOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br
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
