3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
2.8228 -3.3373 0.6443 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.8267 -1.0855 0.5676 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8359 2.1899 0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 1.4350 -0.7891 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 0.3863 -0.7615 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 1.8606 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 2.3791 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4263 0.6083 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 -0.6338 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6924 0.6795 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4896 1.4069 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 -1.8045 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 -0.4910 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 0.0335 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 -1.7332 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -1.0192 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 0.7483 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5113 -1.3668 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 0.4007 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 -0.6569 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 2.6440 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0813 1.6931 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 3.3190 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 2.5766 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0009 0.7527 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 -0.6896 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1531 1.6410 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3654 -0.4355 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 -0.1755 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3490 -2.6370 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -1.5786 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 1.5773 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9814 -2.1931 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1159 0.9622 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 20 1 0 0 0 0
3 11 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 27 1 0 0 0 0
12 15 2 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chlorophenyl)-3-[2-(3-chlorophenyl)ethyl]urea
4.2 InChl
InChI=1S/C15H14Cl2N2O/c16-12-4-6-14(7-5-12)19-15(20)18-9-8-11-2-1-3-13(17)10-11/h1-7,10H,8-9H2,(H2,18,19,20)
4.3 InChlKey
PPKIPROVSKBYAT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)Cl)CCNC(=O)NC2=CC=C(C=C2)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
