3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-7.1387 -0.6883 -1.3538 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3821 3.8815 0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 1.0193 0.1607 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2498 0.8613 0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 0.7329 -1.5473 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 1.8243 0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4695 1.7952 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 3.1846 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 -0.2373 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 3.1249 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1557 1.1347 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1964 -1.2680 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1722 0.2460 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 0.1780 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 -2.1488 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4851 -1.3421 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 -0.1938 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 -3.1039 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3818 -2.2972 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 -0.2245 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 -0.5893 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9898 -3.1778 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7951 -0.6507 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8662 -1.0152 1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 -1.0461 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 2.0242 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3759 1.9881 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 1.2648 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 3.0756 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3756 3.8162 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 -0.6870 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 -0.0806 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4084 3.7089 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 2.9857 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 1.0868 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9778 -0.2435 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 -2.1001 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 -0.6764 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 -3.7894 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3839 -2.3579 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 0.0874 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7883 -0.5878 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 -3.9218 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9900 -1.3255 2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9204 -1.3809 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 35 1 0 0 0 0
5 11 2 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-4-benzyl-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]morpholine
4.2 InChl
InChI=1S/C20H20ClN3O/c21-17-8-4-7-16(11-17)18-12-22-20(23-18)19-14-25-10-9-24(19)13-15-5-2-1-3-6-15/h1-8,11-12,19H,9-10,13-14H2,(H,22,23)/t19-/m0/s1
4.3 InChlKey
MYQLCYOCJAEAQC-IBGZPJMESA-N
4.4 Canonical SMILES
C1COC[C@H](N1CC2=CC=CC=C2)C3=NC=C(N3)C4=CC(=CC=C4)Cl
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
