3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
4.7873 0.3622 1.6995 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 -0.7837 -1.5611 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9874 -2.1832 -1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 0.2414 -2.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6250 -0.7829 -0.6349 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 1.4786 -1.0603 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 0.2726 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 -0.1319 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2410 -1.4796 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0751 -1.8533 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0887 -0.2507 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 0.8068 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0343 -2.3593 1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3786 1.0969 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8015 -1.1962 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 2.0722 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 0.5799 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 1.5165 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8475 -0.7765 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 2.3419 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 1.0282 1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 -2.7908 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0444 -2.5027 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 -1.9415 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 -3.3507 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8143 1.8418 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 -2.2548 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 2.8393 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6577 2.5760 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 -1.5157 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2328 3.3233 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2163 1.0394 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3938 0.3630 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0929 2.0335 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
4.2 InChl
InChI=1S/C15H13ClN2O2S/c1-10-3-5-12(6-4-10)21(19,20)18-9-11(2)14-13(16)7-8-17-15(14)18/h3-9H,1-2H3
4.3 InChlKey
YBJUYMVPMWMUQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C(C=CN=C32)Cl)C
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
