3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
6.0569 -2.4359 -0.5658 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0485 1.7455 0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3917 -1.6584 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2922 0.3984 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3183 -0.7978 -0.1212 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9278 0.7432 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 1.4144 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 1.9323 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0928 -0.1183 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1180 2.2705 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 0.2199 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9440 -0.7481 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9940 0.7595 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1645 -1.9246 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9797 0.2773 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 -0.0445 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0342 0.6040 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8257 -1.0379 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 -0.3893 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 -1.2103 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 2.6060 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3830 -1.0552 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 1.0870 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 3.2022 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 -0.4536 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5791 -2.3695 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9747 -1.5613 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 -2.6845 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8776 1.2152 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5208 0.3738 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0442 0.0567 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0741 0.0851 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1160 1.2421 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7347 -1.6670 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 -0.5122 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
4.2 InChl
InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
4.3 InChlKey
IVUXTESCPZUGJC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)NC1=CC=C(C=C1)OC2=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
