3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
2.3641 2.9839 0.1450 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -0.8631 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8210 -0.4198 -0.0383 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.8871 1.5647 0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9489 0.7181 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2517 1.4336 0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 0.4024 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8036 0.3140 -0.0039 N 0 3 0 0 0 0 0 0 0 0 0 0
4.8444 -0.0576 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7346 0.8526 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1111 -0.0878 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 1.4387 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 0.5057 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5187 -0.2895 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0497 0.3363 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7174 -1.3358 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9944 -1.4763 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8994 2.2202 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 0.3031 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4018 -1.6781 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1397 -2.2714 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1278 -0.5480 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7956 -2.2199 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0008 -1.8260 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4402 1.5904 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 1.7204 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 -2.0115 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1821 1.3168 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 -1.6643 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8032 2.8120 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 2.3503 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2717 -2.3292 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0497 -3.3528 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0651 -0.2433 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 -3.2148 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8400 -2.5147 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 19 2 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 18 2 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 20 2 0 0 0 0
15 22 1 0 0 0 0
15 28 1 0 0 0 0
16 23 2 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 27 1 0 0 0 0
18 30 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
M CHG 2 3 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
4.2 InChl
InChI=1S/C16H12N4O3S/c21-15(17-12-7-4-8-13(9-12)20(22)23)19-16-18-14(10-24-16)11-5-2-1-3-6-11/h1-10H,(H2,17,18,19,21)
4.3 InChlKey
UJRJAZDAWUSWRK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)NC3=CC(=CC=C3)[N+](=O)[O-]
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
