3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
3.1950 -1.4888 -1.8463 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9278 4.3766 0.6123 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3383 -2.3873 -1.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 -1.2081 -3.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 -3.0277 2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9385 3.2624 1.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7680 3.0128 -0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 -3.3939 2.1373 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7136 -0.0067 -1.1725 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4262 -1.3912 -0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 -0.9523 0.4737 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1334 -2.2483 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 -2.0928 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -3.0553 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -1.7581 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 -2.1152 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 -2.9005 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 -3.3982 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 -2.8305 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 0.0066 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3478 1.1728 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8920 2.3792 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6752 1.0490 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7635 3.4615 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5466 2.1315 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0907 3.3378 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2714 -0.2197 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 0.8351 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4536 -0.5480 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8895 1.5615 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3536 0.1787 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0717 1.2332 -1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6381 2.6609 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5730 4.3629 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3555 -1.1231 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6426 -3.1592 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 -4.0261 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5914 -3.9746 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 0.8393 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 -0.9205 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6622 0.0480 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 2.4888 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0416 0.1150 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 -3.5941 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4090 4.4008 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5800 2.0357 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8415 1.0666 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9297 -1.3749 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 -0.0791 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7677 1.7902 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5027 4.0333 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7669 5.1694 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8953 4.7323 2.5055 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 44 1 0 0 0 0
6 33 1 0 0 0 0
6 34 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 38 1 0 0 0 0
9 20 1 0 0 0 0
9 39 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 35 1 0 0 0 0
16 19 2 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 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 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 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 47 1 0 0 0 0
29 31 1 0 0 0 0
29 48 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 49 1 0 0 0 0
32 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoate
4.2 InChl
InChI=1S/C23H19FN4O5S/c1-33-23(30)15-3-2-4-17(11-15)27-28-21-19-12-18(9-10-20(19)26-22(21)29)34(31,32)25-13-14-5-7-16(24)8-6-14/h2-12,25-26,29H,13H2,1H3
4.3 InChlKey
RRGWXUGPBJKXAI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC(=CC=C1)N=NC2=C(NC3=C2C=C(C=C3)S(=O)(=O)NCC4=CC=C(C=C4)F)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
