3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
3.6031 -2.6335 0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4533 -2.0355 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5504 1.8663 -0.5404 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 -0.7922 -0.4133 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4170 0.4183 -0.2776 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2293 -0.2585 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0517 1.2625 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 -0.9799 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3437 -0.4330 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 -0.7404 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7893 -1.3330 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2079 -1.6418 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1821 1.1170 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8121 0.8137 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9099 3.1616 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0050 2.0220 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 0.2771 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 -2.0543 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0981 0.1604 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2402 -1.3799 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3725 -0.0191 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8452 -2.3505 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6023 -1.0782 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6807 2.3640 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0391 2.6327 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8576 1.6342 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2937 -0.5182 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8478 -0.6410 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5320 1.6969 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 1.4653 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8699 -0.6293 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7302 -2.0527 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 -0.0268 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 1.5678 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8262 3.0418 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2702 3.6054 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0997 3.8700 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5078 1.0553 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3233 2.6687 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3757 2.4585 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2646 1.3101 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2141 -2.8742 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9092 -2.3528 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 0.8068 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 -3.3800 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0133 3.1336 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4416 3.5915 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9281 1.7870 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9455 -2.8332 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 23 1 0 0 0 0
2 49 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 19 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 20 2 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
11 22 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(dimethylamino)propyl]-4-(8-hydroxyquinolin-6-yl)benzamide
4.2 InChl
InChI=1S/C21H23N3O2/c1-24(2)12-4-11-23-21(26)16-8-6-15(7-9-16)18-13-17-5-3-10-22-20(17)19(25)14-18/h3,5-10,13-14,25H,4,11-12H2,1-2H3,(H,23,26)
4.3 InChlKey
QDBVSOZTVKXUES-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCNC(=O)C1=CC=C(C=C1)C2=CC(=C3C(=C2)C=CC=N3)O
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
