3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
9.7365 1.0808 -0.4384 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.8784 -2.0995 0.1389 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8600 -1.0842 1.3518 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 0.5427 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1616 -1.0669 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4013 1.1182 -0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 -0.2619 -1.0924 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 0.6807 -0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 2.0450 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 0.9877 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 0.6897 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1648 1.8955 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6368 -0.7205 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4209 -0.2189 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1100 -0.6467 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 -0.3684 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4005 -0.7366 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2228 -0.3083 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8267 3.3494 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6743 -0.8360 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3621 0.0322 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 0.1169 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 0.0293 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7851 -0.4930 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6334 -0.0643 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0795 0.7671 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9654 -1.3329 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3158 0.1246 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2018 -1.9754 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3770 -1.2465 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7940 2.7120 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 -1.5264 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3924 -0.9242 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9996 -1.0529 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3537 -1.3309 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0751 4.0413 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 3.2017 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 3.8366 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7587 2.0685 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8005 -1.1699 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2550 0.3683 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7802 -0.5627 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5090 0.1983 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 1.6793 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0245 1.8358 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1052 -1.9669 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2325 -3.0448 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 22 2 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
6 39 1 0 0 0 0
7 15 2 0 0 0 0
7 18 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 44 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)urea
4.2 InChl
InChI=1S/C22H17Cl2N3O2S/c1-13-10-15(29-12-21-26-19-4-2-3-5-20(19)30-21)7-9-18(13)27-22(28)25-14-6-8-16(23)17(24)11-14/h2-11H,12H2,1H3,(H2,25,27,28)
4.3 InChlKey
FGXLEECGXSDIMM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)OCC2=NC3=CC=CC=C3S2)NC(=O)NC4=CC(=C(C=C4)Cl)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
