3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-3.7526 -1.6774 0.2110 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0415 -2.9621 -0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 -1.4051 1.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7262 1.5822 1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2359 -0.4316 -0.8768 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 -1.0425 0.4055 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8973 1.4117 -1.5214 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4983 -0.0945 -0.3339 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0178 -1.4903 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 -2.1814 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 -0.6502 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7544 -1.1921 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 -2.0323 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 -0.5012 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7716 0.9058 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2238 1.5937 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 0.0556 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7482 2.8839 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 0.8929 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 2.6684 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 3.4390 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -0.6414 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8748 1.0332 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0766 -0.5009 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6694 0.3364 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -2.8352 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0442 -0.1043 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2193 -0.6839 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7943 -2.5740 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3908 0.1551 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9377 1.1634 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 3.4571 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 3.0548 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 4.4431 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 -1.2957 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3501 1.6822 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6953 -1.0433 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7497 0.4456 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 2.1081 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 15 1 0 0 0 0
5 28 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 15 1 0 0 0 0
7 20 2 0 0 0 0
8 17 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
23 25 1 0 0 0 0
23 36 1 0 0 0 0
24 25 2 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2-hydroxyphenyl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
4.2 InChl
InChI=1S/C17H14N4O3S/c22-16-6-2-1-5-15(16)20-19-13-8-10-14(11-9-13)25(23,24)21-17-7-3-4-12-18-17/h1-12,22H,(H,18,21)
4.3 InChlKey
HGJLOOKUKJWWDL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)N=NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3)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
