3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
4.5705 2.0673 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2835 -0.3462 0.3772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 2.1639 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 2.6679 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 1.4911 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0593 3.4165 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2176 0.9662 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 2.5433 -1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5218 -0.8636 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 1.7911 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 -0.0553 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 1.3271 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 -1.2512 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 1.3824 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8116 -1.0621 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6727 -2.1691 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -1.9688 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 0.0988 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9178 -0.5251 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8522 -3.1628 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9081 -2.6407 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0285 -1.8200 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0957 -4.0506 1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 3.0058 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 1.4483 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 1.8336 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0606 3.3578 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6741 0.7282 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 2.2438 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 4.2765 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9608 3.8228 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5720 2.2117 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0458 3.1498 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2134 2.8051 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -0.7843 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 -1.6336 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2679 -2.0922 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2372 1.6191 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7307 -0.7142 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1147 -1.6347 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8376 -2.8627 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1293 -2.3394 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6985 -1.3813 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0413 -0.1375 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8036 0.1038 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1704 -3.7680 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7641 -2.7996 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -3.6538 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9862 -2.1884 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 -3.4865 2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 -4.4619 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 -4.8858 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 10 2 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 19 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 3 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-2-undec-6-enylquinolin-4-one
4.2 InChl
InChI=1S/C21H29NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h6-7,12-13,15-17H,3-5,8-11,14H2,1-2H3
4.3 InChlKey
ILAQTUNYLVMXNW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCC1=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
