3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
1.3172 1.2339 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2945 -0.5575 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 -1.4903 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6404 -0.9612 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 1.7394 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0704 -1.0598 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6599 -0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3395 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 0.3015 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 -2.9749 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7067 3.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7000 0.8107 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 -1.7549 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7079 -0.3005 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 2.0712 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0954 -3.3368 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5383 -3.4810 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0954 -3.3373 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 -2.4356 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8235 -2.9126 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8235 -2.9125 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 3.8104 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1356 3.4815 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1342 3.4812 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7211 1.9056 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2321 0.4626 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 0.4639 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 10 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
3 6 2 0 0 0 0
4 7 2 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4,5,8-tetramethylquinoline
4.2 InChl
InChI=1S/C13H15N/c1-8-5-6-9(2)13-12(8)10(3)7-11(4)14-13/h5-7H,1-4H3
4.3 InChlKey
NIBUUXBVSUJONT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=CC(=NC2=C(C=C1)C)C)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
