3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
4.4012 -0.0305 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4007 -0.0027 0.3825 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2608 0.8530 0.4107 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2771 0.8085 -0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5441 -0.1523 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5426 -0.0965 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 -0.1335 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 -0.0781 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 -0.1081 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 -0.0290 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1809 -1.0879 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1594 -1.0890 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0772 1.1127 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0989 1.1135 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3320 -0.5171 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3214 -0.5630 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4349 0.7047 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4240 -1.0593 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 0.8006 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 -0.9638 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 -1.0106 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0387 0.7457 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0298 0.7878 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0706 -0.9680 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 -1.0095 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9504 0.7556 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 0.8640 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 -0.9025 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8720 -2.1164 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 -2.1048 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6712 2.0990 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7122 2.1146 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2078 -1.0231 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1870 -1.1022 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
3 15 1 0 0 0 0
4 14 2 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(6-imidazol-1-ylhexyl)imidazole
4.2 InChl
InChI=1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2
4.3 InChlKey
CHRPUSCNMSNSKL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CN(C=N1)CCCCCCN2C=CN=C2
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
