3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-0.7018 -2.2179 0.1942 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5885 -3.1804 -0.4488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 -2.4797 1.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6623 -1.9795 -0.8307 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2236 -0.9016 0.5767 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3885 3.0851 0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0503 0.1355 0.8778 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 -0.6607 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 -0.3921 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 0.3147 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 -0.8544 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 1.8274 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0897 0.8520 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7823 1.5588 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 0.1870 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 1.2422 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1379 1.1766 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0581 2.2870 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 -2.1502 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7337 -1.1337 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 0.1288 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 1.0499 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5092 2.3110 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9973 0.1955 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 2.0897 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0903 3.2807 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1426 3.7931 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 2.4097 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5029 3.2253 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 2.0841 1.3569 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 4 1 0 0 0 0
1 8 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 17 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 14 2 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-(6-methylpyridazin-3-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C11H12N4O2S/c1-8-2-7-11(14-13-8)15-18(16,17)10-5-3-9(12)4-6-10/h2-7H,12H2,1H3,(H,14,15)
4.3 InChlKey
NOGQYPLSDPCLAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
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
