3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
3.0425 2.0900 -0.2636 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 3.4523 0.2521 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 1.8159 -1.5929 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 1.0470 0.8841 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1327 -0.9550 -0.3345 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4942 -2.9521 -1.5833 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8256 -1.2073 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 1.5821 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2959 0.7723 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9244 0.5747 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 2.1847 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6801 0.3534 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4098 0.1699 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 1.7797 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5810 -0.3693 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2955 -0.1300 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 0.4325 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6298 -0.5345 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7335 0.0280 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8470 -1.0486 1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 -0.4556 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -2.4174 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 -2.2867 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -3.0558 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7155 -0.8704 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 0.0868 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 2.9704 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -0.6392 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5073 2.2976 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7741 1.3847 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7850 -0.1810 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 0.7728 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0982 -0.9031 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2794 0.0890 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 -0.5398 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0981 -2.9851 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0839 -4.1236 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7355 -3.9312 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0223 -2.3873 -2.2368 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 15 1 0 0 0 0
4 30 1 0 0 0 0
5 15 1 0 0 0 0
5 23 2 0 0 0 0
6 23 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 25 3 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(6-aminopyridin-2-yl)-4-(4-cyanophenyl)benzenesulfonamide
4.2 InChl
InChI=1S/C18H14N4O2S/c19-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)25(23,24)22-18-3-1-2-17(20)21-18/h1-11H,(H3,20,21,22)
4.3 InChlKey
ZESFDAKNYJQYKO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N)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
