3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-6.6962 -2.3973 -0.9357 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.0954 0.5362 -2.2430 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.4080 -0.3731 -1.2977 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6029 2.2146 0.1881 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 0.9668 1.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3619 -0.9928 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9005 -1.4983 -2.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1365 0.7045 -1.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 1.7783 -0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 3.4160 -0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3245 2.1975 1.6146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 -0.5658 0.7609 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 -1.8805 0.3514 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 -1.0362 0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 -0.6186 1.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 -1.3360 1.4251 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4882 -2.3399 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5411 -0.1332 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 0.1819 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9203 -0.3963 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 -3.7374 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0623 0.3563 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 1.5230 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1287 1.6923 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 2.2756 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 -0.3408 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7425 0.9225 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4939 -1.3538 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 1.1744 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 -1.1021 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7598 0.1621 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 -1.6687 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 -1.4381 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 -4.2041 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 -4.3179 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 -3.7285 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 2.0453 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0102 2.2962 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 3.3155 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 -2.3370 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 2.1531 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9466 -1.6933 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3319 1.6819 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 31 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
3 8 2 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 10 2 0 0 0 0
4 11 2 0 0 0 0
4 27 1 0 0 0 0
5 18 2 0 0 0 0
6 42 1 0 0 0 0
9 43 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 40 1 0 0 0 0
29 31 1 0 0 0 0
29 41 1 0 0 0 0
30 31 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5-dichloro-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
4.2 InChl
InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)
4.3 InChlKey
UOJXCGAWGJWRNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2S(=O)(=O)O)Cl)Cl)C3=CC(=CC=C3)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
