3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-3.6150 -0.8439 -1.6976 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5187 -2.6540 0.1457 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5897 -0.3201 -2.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 0.5046 0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2462 -0.6180 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0676 -2.1541 -1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -1.6246 0.3931 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 -2.8854 0.5079 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 0.1072 0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4061 -0.9644 0.8582 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9845 -0.1249 0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2227 0.7550 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 0.2495 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 1.6285 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8633 0.6005 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 -2.8018 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1764 -1.5256 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 1.9707 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0641 -0.7126 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0613 1.4594 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3139 0.4125 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7107 2.1338 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 -1.3208 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 -4.0319 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5855 0.9240 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7834 1.7830 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3493 -0.2662 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2094 0.8722 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8246 -1.5607 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5286 0.8152 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7282 2.0384 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3648 1.9222 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5646 3.1453 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8829 3.0872 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1394 -3.6913 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4643 2.6407 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 1.7404 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2995 -0.3365 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8891 2.8056 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 -4.5671 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 -4.7011 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -3.8000 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4278 0.6304 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7748 2.1756 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8329 -1.9324 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9357 -0.0678 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 2.1066 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3763 0.5728 -3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3901 1.8789 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1899 4.0524 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5337 3.9495 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 13 1 0 0 0 0
2 23 1 0 0 0 0
2 29 1 0 0 0 0
3 48 1 0 0 0 0
4 19 2 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
11 23 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 21 2 0 0 0 0
13 15 2 0 0 0 0
14 18 1 0 0 0 0
14 22 2 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 26 1 0 0 0 0
22 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 45 1 0 0 0 0
30 32 1 0 0 0 0
30 46 1 0 0 0 0
31 33 2 0 0 0 0
31 47 1 0 0 0 0
32 34 2 0 0 0 0
32 49 1 0 0 0 0
33 34 1 0 0 0 0
33 50 1 0 0 0 0
34 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
4.2 InChl
InChI=1S/C23H17N5O4S2/c1-14-20(22(29)28(27-14)23-24-19(13-33-23)16-8-3-2-4-9-16)26-25-18-12-11-15-7-5-6-10-17(15)21(18)34(30,31)32/h2-13,27H,1H3,(H,30,31,32)
4.3 InChlKey
DBZCPPVWBXZKOW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1)C2=NC(=CS2)C3=CC=CC=C3)N=NC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)O
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
