3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
0.5012 3.3137 0.3815 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2952 0.3542 -2.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3026 -2.5252 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0771 -2.9809 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3417 1.4492 0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0896 -0.8325 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -0.2297 -0.8451 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 0.0336 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9677 1.3852 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2917 0.6994 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2533 -0.3150 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 0.3016 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8289 -0.7098 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0174 2.4098 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6702 2.0402 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8711 0.1883 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8603 0.1388 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 0.0714 1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 -0.4447 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -0.3090 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9925 -2.1348 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 -1.0702 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 -1.0006 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 0.1667 -3.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 -1.3605 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 3.4503 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8808 2.3040 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9432 0.0551 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 0.1845 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5014 -0.4780 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7348 -0.1670 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2487 -1.8929 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7782 -1.3599 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8796 -0.0642 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3993 -1.7775 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8830 -1.2976 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 0.3745 -4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -0.8687 -3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9796 0.8659 -3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -3.5019 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 40 1 0 0 0 0
4 21 2 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 17 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 25 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
16 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
20 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carboxylic acid
4.2 InChl
InChI=1S/C17H16ClN3O3/c1-21(2)15-5-4-9(16(20-15)24-3)10-6-11-12(17(22)23)8-19-14(11)7-13(10)18/h4-8,19H,1-3H3,(H,22,23)
4.3 InChlKey
MJHBRTGGZYSCHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=NC(=C(C=C1)C2=C(C=C3C(=C2)C(=CN3)C(=O)O)Cl)OC
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
