3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-5.9481 -0.0466 -0.4752 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5249 1.8319 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1192 -0.4479 -0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2463 -1.0351 -0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4352 -0.8511 -0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1958 0.9636 1.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 -0.5348 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 0.6045 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1297 -1.7794 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0442 -0.7456 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 0.6241 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 0.4990 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2610 -1.8849 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 0.2378 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 -1.4196 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3839 1.0058 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3582 2.9361 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4341 0.0423 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 -2.6864 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 1.5292 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0858 1.3501 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7230 -2.8595 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6951 -2.3795 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 -1.7470 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8204 0.6759 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1298 0.8646 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 2.0773 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 3.8301 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 3.0986 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 2.8433 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3089 1.0170 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 1.6211 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 15 2 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
15 23 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea
4.2 InChl
InChI=1S/C12H14N4OS/c1-8-6-16(7-14-8)10-4-3-9(15-12(13)18)5-11(10)17-2/h3-7H,1-2H3,(H3,13,15,18)
4.3 InChlKey
DBBHFNSGUAJVTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)NC(=S)N)OC
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
