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
3.3701 -1.7533 -1.5634 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0184 5.0427 0.2483 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2220 -2.7882 -2.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 -0.7155 -2.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 -3.2232 1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5565 1.1355 -2.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3631 3.0085 -1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 -4.1122 1.1407 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2044 -1.0069 -0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -0.7984 0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9921 -0.5030 1.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2474 -2.4373 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 -2.5193 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 -3.7449 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -1.8135 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 -2.0340 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1595 -3.8235 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 -4.4627 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 -3.0849 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 0.0015 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 1.3465 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2053 1.6789 1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7947 2.2628 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8230 2.9273 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 3.5113 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 3.8435 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 0.7463 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 0.8223 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9979 1.9109 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2917 2.0627 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 3.1513 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7186 3.2273 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4873 2.1416 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -0.7997 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0910 -4.3701 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2082 -5.4774 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4473 -5.0110 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0485 -1.4436 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4777 0.1267 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 -0.3536 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5240 0.9730 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 2.0167 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 -4.1149 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6126 3.1863 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 4.2250 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1572 -0.0974 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 1.8619 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1254 4.0579 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1518 4.2018 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3662 1.1978 -2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 26 1 0 0 0 0
5 19 1 0 0 0 0
5 43 1 0 0 0 0
6 33 1 0 0 0 0
6 50 1 0 0 0 0
7 33 2 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 37 1 0 0 0 0
9 20 1 0 0 0 0
9 38 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 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 46 1 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid
4.2 InChl
InChI=1S/C22H17FN4O5S/c23-15-6-4-13(5-7-15)12-24-33(31,32)17-8-9-19-18(11-17)20(21(28)25-19)27-26-16-3-1-2-14(10-16)22(29)30/h1-11,24-25,28H,12H2,(H,29,30)
4.3 InChlKey
ZSXZSNNAEVDPNL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)N=NC2=C(NC3=C2C=C(C=C3)S(=O)(=O)NCC4=CC=C(C=C4)F)O)C(=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
