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
-2.7147 -0.2447 2.5868 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6699 1.2590 1.4110 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.9529 -0.2249 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 2.1147 1.8562 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 0.2167 -1.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 -2.3796 0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 -2.9625 -0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2927 -0.4683 -0.1490 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0317 -1.9763 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7629 -0.1136 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 1.5744 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8377 1.6491 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 1.1954 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4757 0.0069 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 0.0962 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 1.3930 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 2.1659 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 -2.5604 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3913 -2.6321 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 0.6095 -1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8307 0.3369 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 0.4259 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4442 1.0238 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4731 0.5463 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 -2.9197 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 0.2425 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7960 0.4481 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 -0.1477 0.7828 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6648 -2.5719 0.3707 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1839 -2.3188 -1.3279 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2551 2.0583 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 2.1122 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8808 -0.0064 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 2.5712 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2764 -2.4213 2.2034 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2614 -2.5593 -1.8975 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7808 0.4409 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 0.4313 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2487 0.5827 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 -3.1481 1.8826 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1266 -0.2064 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8245 0.1531 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 19 2 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
15 22 2 0 0 0 0
15 33 1 0 0 0 0
16 23 1 0 0 0 0
17 34 1 0 0 0 0
18 25 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 26 2 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 27 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
M ISO 6 28 2 29 2 30 2 35 2 36 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-1,1,2-trideuterio-2-(2,4-dichlorophenyl)ethyl]-2,4,5-trideuterioimidazole
4.2 InChl
InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/i6D,7D,9D2,12D,19D
4.3 InChlKey
JLGKQTAYUIMGRK-KXPIIPBPSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
4.5 lsomeric SMILES
[2H]C1=C(N(C(=N1)[2H])C([2H])([2H])C([2H])(C2=C(C=C(C=C2)Cl)Cl)OCC3=CSC4=C3C=CC=C4Cl)[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
