3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
1.9085 -2.8861 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2754 0.7983 -0.4852 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9301 -0.2716 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8679 -0.1614 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 -0.3757 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3359 0.0251 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 0.7182 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 0.1600 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 -0.5409 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -1.6069 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4375 -1.7714 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 2.1437 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 1.8476 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6825 0.3872 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5903 -0.6652 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 1.7267 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3749 0.4723 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0980 0.5330 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 -1.1747 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 -1.0605 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 0.6847 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6646 -0.8289 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4331 0.9213 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1564 -0.7455 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 0.9991 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 -2.5064 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1993 2.6098 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0983 2.7755 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 2.1740 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 2.8556 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7936 1.3052 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3035 0.4792 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0652 -0.4486 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 -1.6386 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 2.6183 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4185 0.3810 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-2-pentylquinolin-4-one
4.2 InChl
InChI=1S/C15H19NO/c1-3-4-5-8-12-11-15(17)13-9-6-7-10-14(13)16(12)2/h6-7,9-11H,3-5,8H2,1-2H3
4.3 InChlKey
CHULATXGEVFYAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1=CC(=O)C2=CC=CC=C2N1C
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
