3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
2.7257 -1.7068 0.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1530 -1.1473 -0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5052 0.3532 0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7673 -1.6080 -0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 0.6787 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 1.3075 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 -0.5337 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5154 -0.6328 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 1.3840 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 0.5331 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 1.1392 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7716 -1.2390 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7389 0.7778 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 2.6881 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4444 2.5197 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 3.2942 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3148 -0.4237 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3146 -2.5071 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5841 -1.0302 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0450 -3.0344 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7888 -0.8125 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 -1.2103 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 2.3957 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 -0.5344 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8336 -2.2580 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5715 1.3653 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 3.3275 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 3.0045 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3798 4.3681 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3758 0.8713 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1978 -0.1356 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5021 0.4689 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2230 -1.0342 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 -3.2088 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0306 -2.5942 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3564 -2.8394 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -3.4583 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2528 -3.5509 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 -3.1692 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3276 -0.1003 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4558 -1.4633 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3686 -0.2742 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 14 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-[4-(dimethylamino)phenyl]phenyl]-1,1-dimethylurea
4.2 InChl
InChI=1S/C17H21N3O/c1-19(2)16-10-8-13(9-11-16)14-6-5-7-15(12-14)18-17(21)20(3)4/h5-12H,1-4H3,(H,18,21)
4.3 InChlKey
AWOPBSAJHCUSAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C2=CC(=CC=C2)NC(=O)N(C)C
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
