3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
4.6746 0.9196 -0.7487 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5948 -1.9143 0.3069 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 0.8698 1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1794 1.0311 -2.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9364 1.9921 0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1957 0.1039 -0.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1931 -0.5808 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9652 0.4169 1.2295 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5660 0.0303 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5907 1.0494 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9392 -1.3928 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1352 0.4010 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2049 0.2988 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1764 0.8154 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8389 -2.0341 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8732 2.1471 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3886 -2.0826 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 0.6797 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9818 -0.0611 -2.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 0.8452 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 0.1306 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 1.0370 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1060 1.7398 1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1879 -3.3651 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 3.0716 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7376 -3.4136 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4191 2.8679 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6373 -4.0549 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5425 -0.5892 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7567 -1.0877 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2457 0.1291 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5599 0.1516 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5357 -0.3058 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9405 -0.0406 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2771 -1.5089 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 2.3142 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6954 -1.6129 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 -0.4910 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 1.1467 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9644 -0.1611 -2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 1.4596 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5827 1.5839 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8889 -3.8643 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0457 3.9506 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -3.9502 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1417 3.5884 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9098 -5.0910 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0368 -1.4119 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7249 -1.5164 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7709 0.8505 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
3 12 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 29 1 0 0 0 0
7 48 1 0 0 0 0
8 29 2 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 23 1 0 0 0 0
14 34 1 0 0 0 0
15 24 1 0 0 0 0
15 35 1 0 0 0 0
16 25 2 0 0 0 0
16 36 1 0 0 0 0
17 26 2 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 28 2 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
30 31 2 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-diphenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
4.2 InChl
InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
4.3 InChlKey
URSQNPPONHUJDL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4
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
