3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
-3.9757 0.9885 -2.3311 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 0.2199 0.5924 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 -1.2051 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2453 -0.4278 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0408 -2.5539 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6902 2.8115 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1177 0.9257 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 1.4370 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 3.3147 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 0.9591 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 -3.3188 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 1.8661 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0750 2.3754 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5859 -0.2881 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 1.2444 -1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 -0.0473 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8807 -4.6435 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 0.7473 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9386 -1.0367 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8550 -0.5444 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2358 -1.5349 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1905 -1.2892 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 -0.6110 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5648 -1.3688 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6156 -0.2753 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9993 -1.0285 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 -3.1691 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4133 -2.3864 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 3.5552 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 2.7810 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1070 1.3969 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8051 0.7636 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 1.4853 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1297 0.6905 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 4.2826 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 3.4953 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 -2.7122 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 -3.5067 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 2.1367 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 2.1133 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 0.0460 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 1.8269 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 -5.2854 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 -5.1749 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2217 -4.4858 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2073 -1.2376 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 -0.3634 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5024 -2.1158 2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1980 -1.6793 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 15 2 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 2 3 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 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
4. 国际命名与标识
4.1 IUPAC Name
2-undec-4-enyl-1H-quinolin-4-one
4.2 InChl
InChI=1S/C20H27NO/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21-17/h7-8,11-12,14-16H,2-6,9-10,13H2,1H3,(H,21,22)
4.3 InChlKey
SSQJIUWSCJLTTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCC1=CC(=O)C2=CC=CC=C2N1
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
