3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
-3.7502 -2.8613 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 0.7956 0.5912 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3979 -0.1496 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 0.0187 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9916 -0.1647 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 0.0663 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 -0.3020 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9877 0.1436 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 -0.3863 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4176 0.1079 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4881 0.1251 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5175 0.7333 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 -1.6087 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0809 -0.5159 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 -1.7547 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6982 2.1316 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8874 0.0808 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 1.8714 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 -0.6225 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 1.7681 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1215 0.5232 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4735 0.6717 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5705 -1.0828 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4034 -0.8150 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2850 0.9403 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 0.7580 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 -0.9932 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 -0.8291 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9476 0.9289 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0889 -1.2234 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0349 0.4766 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8572 1.0611 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8656 -0.6916 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5633 0.9651 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5408 -0.7944 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3522 -0.7337 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3821 1.0301 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 -2.5151 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 2.7860 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 2.1519 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 2.5789 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0651 0.9440 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0344 -0.8295 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6382 0.0946 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9610 2.8726 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7934 -1.5885 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 2.6660 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1177 0.4454 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-2-nonylquinolin-4-one
4.2 InChl
InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)2/h10-11,13-15H,3-9,12H2,1-2H3
4.3 InChlKey
XIGBBPQAXHSVSN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC1=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 三七 |
Sanchi |
Radix Notoginseng |
| 松节 |
Knotty pine wood, Pine nodular branch |
Lignum Pini Nodi |
| 吴茱萸 |
Medicil Evodia Fruit |
Fructus Evodiae |
| 鱼腥草 |
all-grass of Heartleaf Houttuynia |
Herba Houttuyniae |
7. 相关靶点
8. 相关疾病
