3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
11.0945 -0.4755 -1.0606 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.4576 2.4822 -0.4573 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 2.4413 -0.1160 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0679 -2.4251 -0.8974 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7354 2.3713 -1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2552 3.7341 0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3986 0.0286 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 0.8553 0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1737 1.3125 0.8166 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2335 0.1645 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6073 -0.4453 -0.7110 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4725 -0.8815 1.3696 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 -1.2090 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 1.7738 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2434 0.8702 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 2.1440 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0764 0.7070 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 0.3369 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 1.6106 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0792 -0.0807 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5014 -1.7586 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4015 -2.1816 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9030 -2.6821 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 -1.0774 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0744 -2.2059 -2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7365 -3.1042 1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4633 -0.8948 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 -0.2910 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6910 -0.0641 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3020 1.0016 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3926 -1.2523 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6144 0.8790 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7050 -1.3748 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3160 -0.3090 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 0.5756 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0754 2.8406 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1575 1.4759 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6608 -0.3110 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8117 1.9052 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 0.7124 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8318 -3.7314 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 -2.6474 -2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5110 -1.3638 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8632 -2.9467 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8640 -3.5756 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3950 -2.5638 2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4337 -3.8828 2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4988 -2.1228 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4443 -1.7840 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7204 -1.1918 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9332 -2.0882 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0904 1.7107 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2384 -2.3066 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 30 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 24 2 0 0 0 0
7 27 1 0 0 0 0
7 29 1 0 0 0 0
8 28 2 0 0 0 0
9 20 1 0 0 0 0
9 37 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
10 40 1 0 0 0 0
11 20 1 0 0 0 0
11 21 2 0 0 0 0
12 20 2 0 0 0 0
12 22 1 0 0 0 0
13 24 1 0 0 0 0
13 28 1 0 0 0 0
13 48 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 34 2 0 0 0 0
32 52 1 0 0 0 0
33 34 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-bromo-2-chlorophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
4.2 InChl
InChI=1S/C21H19BrClN5O4S2/c1-12-9-13(2)25-20(24-12)28-34(30,31)16-6-4-15(5-7-16)26-21(33)27-19(29)11-32-18-8-3-14(22)10-17(18)23/h3-10H,11H2,1-2H3,(H,24,25,28)(H2,26,27,29,33)
4.3 InChlKey
XKZDWYDHEBCGCG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)COC3=C(C=C(C=C3)Br)Cl)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
