3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-1.0352 -0.9842 1.0792 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7761 -0.2035 2.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6687 -2.3110 1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3314 -1.1477 0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5374 0.7815 0.9363 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4150 -0.3095 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 -0.7905 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5380 -2.1529 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 0.0189 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7732 -1.9582 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 -0.0732 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 1.0656 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7088 1.4331 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2162 -0.5872 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2858 1.4025 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9615 1.8722 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 0.1902 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 2.1799 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1856 1.5737 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2028 -2.9227 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -2.5897 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 -0.3981 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 2.3182 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -1.6620 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5543 1.8968 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 2.6687 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 2.3252 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8100 1.2499 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9058 -0.2814 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 3.2575 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9295 2.1792 -1.5755 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 9 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 13 2 0 0 0 0
6 7 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 20 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 18 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridine
4.2 InChl
InChI=1S/C14H12N2O2S/c1-11-9-12-7-8-16(14(12)15-10-11)19(17,18)13-5-3-2-4-6-13/h2-10H,1H3
4.3 InChlKey
BYOCVLCQUZBHNT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(N=C1)N(C=C2)S(=O)(=O)C3=CC=CC=C3
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
