3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
4.2235 -1.2770 -0.7480 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3503 -1.9079 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6571 -1.8925 -1.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0389 -3.8908 -1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6501 -3.2743 0.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0186 1.9248 -0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 4.0756 -0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3634 0.5904 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 0.6119 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 1.9393 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -0.6511 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4655 -0.5479 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 2.7376 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 -0.7597 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 -1.7653 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5438 -1.8185 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3116 2.5848 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6130 -0.9423 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -1.0479 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8843 -0.5003 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 -0.6830 2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 3.9702 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 1.9205 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2188 -0.9713 1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 4.6424 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 0.3728 -1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 -0.7890 2.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6130 -3.0130 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8636 0.3616 -2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 2.2503 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -2.7802 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 -0.9953 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1660 0.4861 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 -1.2088 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5638 -0.7412 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 -0.5415 2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 4.5356 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 1.5325 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 1.3245 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 2.6793 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2391 -1.0441 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 5.7230 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8646 0.8930 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0466 0.8742 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4104 -0.7273 3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -0.1581 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5665 -0.1434 -3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1591 1.3849 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5476 -4.7273 -1.1551 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 19 1 0 0 0 0
1 26 1 0 0 0 0
4 28 1 0 0 0 0
4 49 1 0 0 0 0
5 28 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 13 2 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
14 18 2 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 31 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 24 2 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 27 2 0 0 0 0
21 36 1 0 0 0 0
22 25 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 27 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 29 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3-ethylsulfonylphenyl)-4,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid
4.2 InChl
InChI=1S/C22H20N2O4S/c1-4-29(27,28)15-7-5-6-14(10-15)17-11-16(22(25)26)13(3)20-19(17)18-12(2)8-9-23-21(18)24-20/h5-11H,4H2,1-3H3,(H,23,24)(H,25,26)
4.3 InChlKey
GGODMDDJVPLGFT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)C1=CC=CC(=C1)C2=CC(=C(C3=C2C4=C(C=CN=C4N3)C)C)C(=O)O
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
