3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-6.7416 -1.8219 0.0912 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 -2.9572 0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9453 -1.7668 1.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -0.6746 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0527 -3.1704 -0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1888 6.1113 0.6678 O 0 5 0 0 0 0 0 0 0 0 0 0
0.5049 6.6794 -0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 -1.1845 0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0546 0.1727 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 -0.8633 0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9285 -1.0068 -0.7796 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1433 5.8207 0.0378 N 0 3 0 0 0 0 0 0 0 0 0 0
1.7127 0.4557 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9917 -0.6704 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2331 1.8427 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9939 -1.7830 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5385 -1.7567 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 2.1893 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 2.8143 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -3.1480 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 -0.9427 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 3.5074 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4809 4.1324 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3209 4.4789 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9773 -3.7134 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9479 -1.5081 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 -1.1998 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0995 -2.8934 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0314 -1.5821 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 -0.1013 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 -2.4880 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5250 -0.2929 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 -2.6796 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 0.8321 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 1.4686 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 2.5703 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8631 -3.8267 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6075 0.1396 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2871 3.7423 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0536 4.8624 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0961 -4.7920 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8220 -0.8704 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0912 -3.3337 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7724 0.9064 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 -3.3483 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1748 0.5770 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5413 -3.6922 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7002 -0.9129 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 29 1 0 0 0 0
2 16 2 0 0 0 0
3 48 1 0 0 0 0
6 12 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 27 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
25 28 2 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 42 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 43 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 44 1 0 0 0 0
31 33 2 0 0 0 0
31 45 1 0 0 0 0
32 46 1 0 0 0 0
33 47 1 0 0 0 0
M CHG 2 6 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
4.2 InChl
InChI=1S/C21H15N5O6S/c27-21-20(23-22-15-8-12-18(13-9-15)33(30,31)32)19(14-6-10-17(11-7-14)26(28)29)24-25(21)16-4-2-1-3-5-16/h1-13,24H,(H,30,31,32)
4.3 InChlKey
IYPHPQODKSHEHV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C(=O)C(=C(N2)C3=CC=C(C=C3)[N+](=O)[O-])N=NC4=CC=C(C=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
