3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-2.7429 0.6000 1.2797 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4556 -0.0722 1.6502 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2514 -0.7340 3.6150 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 -0.1144 0.0866 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8826 -1.1894 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 1.2422 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5518 -0.1920 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -1.3570 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4507 -2.0280 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9042 1.6041 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 2.0744 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 0.9671 2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 -1.2265 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4981 0.7751 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 -1.0706 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 0.5351 3.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 -2.3631 -2.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -3.0341 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 2.7981 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 3.2686 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 -1.2937 -1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7856 0.7079 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 -3.2017 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 3.6304 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 -0.3264 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 -0.7126 -2.4471 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2578 -1.9421 1.6916 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9284 1.8354 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 1.9157 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 -2.0314 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2663 1.5941 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 -2.0127 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 1.0777 4.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 -2.4919 -3.1168 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7807 -3.6852 0.9862 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4742 3.0940 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 3.9092 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 -2.1048 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 1.4607 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 -3.9841 -1.4114 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3134 4.5581 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1298 -0.3800 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
3 16 1 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
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 18 2 0 0 0 0
9 27 1 0 0 0 0
10 19 2 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
12 29 1 0 0 0 0
13 21 1 0 0 0 0
13 30 1 0 0 0 0
14 22 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 23 2 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 24 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
M ISO 5 26 2 27 2 34 2 35 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
1-[(2-chlorophenyl)-(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]imidazole
4.2 InChl
InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H/i1D,3D,4D,9D,10D
4.3 InChlKey
VNFPBHJOKIVQEB-MBRJKSRSSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4)[2H])[2H]
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
