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
-1.5549 -1.3820 -0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2957 1.3604 0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 0.4649 -0.3730 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.9315 0.3023 0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 1.4415 1.3026 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 0.9486 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 1.4870 -2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -0.5646 0.3882 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1662 2.6337 -1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 1.1983 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 2.2529 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 -1.9042 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5549 0.9191 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 3.0009 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1639 -0.6098 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 1.6590 2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1758 2.7023 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 -2.8409 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 -2.2024 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5934 -4.0760 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 -3.4375 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 -4.3741 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3222 0.5387 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 -0.1358 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4048 0.4178 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7465 0.2000 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 1.7330 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 0.1536 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 1.8338 -3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 0.6889 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 -0.3257 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5138 3.5107 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0131 2.9091 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 0.1087 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 3.8200 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 1.4147 3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9892 3.2800 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4765 -2.6214 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 -1.5126 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4751 0.8914 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 -4.8055 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7262 -3.6719 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7131 -5.3361 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9636 -0.9098 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4409 -0.1157 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1309 1.1206 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7335 -0.5750 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 5 1 0 0 0 0
2 25 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
4 40 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
4.2 InChl
InChI=1S/C21H21N3O2/c1-15-14-19(23-26-15)22-21(25)20(17-9-3-2-4-10-17)24-13-7-11-16-8-5-6-12-18(16)24/h2-6,8-10,12,14,20H,7,11,13H2,1H3,(H,22,23,25)
4.3 InChlKey
KSEXDSJYVSEVGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)NC(=O)C(C2=CC=CC=C2)N3CCCC4=CC=CC=C43
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
