3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
2.6363 -0.2599 3.2780 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7590 -2.0218 1.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0004 -2.5756 -0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1201 -0.7343 -2.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6029 3.2780 -1.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 2.0328 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4118 -1.9765 -1.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5346 0.7590 -0.6404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7346 0.0723 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7516 -0.1427 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5051 -0.6455 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1215 -0.6283 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0858 0.1859 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 -0.4507 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 -1.4436 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 -1.2822 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 3.1999 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 -1.1735 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9427 -1.7600 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5279 4.3940 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 -0.4407 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5783 -1.2785 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1191 5.6888 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 -2.7368 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2192 -1.8138 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 6.8636 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9830 -2.5299 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5390 -2.5800 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3934 1.0128 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3211 2.0693 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5965 -0.3853 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 0.7493 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1483 -0.0589 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6200 4.4919 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 4.1854 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1393 -1.5303 -2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1923 5.9006 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 5.5791 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7615 -3.8034 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7985 -2.3764 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 -1.7753 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 -1.2729 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 7.0211 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 6.6965 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2210 7.7803 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 -3.0314 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0949 -3.1250 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 11 1 0 0 0 0
4 42 1 0 0 0 0
5 17 2 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
7 16 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 21 1 0 0 0 0
13 32 1 0 0 0 0
14 22 2 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
22 36 1 0 0 0 0
23 26 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]butanamide
4.2 InChl
InChI=1S/C21H19ClN2O4/c1-2-4-18(25)24-19(12-6-7-16-17(9-12)28-11-27-16)14-10-15(22)13-5-3-8-23-20(13)21(14)26/h3,5-10,19,26H,2,4,11H2,1H3,(H,24,25)
4.3 InChlKey
BIQMEYCMAGHOEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)NC(C1=CC2=C(C=C1)OCO2)C3=CC(=C4C=CC=NC4=C3O)Cl
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
