3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
8.0996 1.5403 -0.2775 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 -0.1550 1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9921 -2.1759 -1.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 0.8111 0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 -1.7418 0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2917 1.7830 -0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5757 -0.6404 1.2728 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1318 -1.3082 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 -0.1496 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1350 -2.3223 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 1.9087 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8419 -1.7107 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6975 0.7768 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 -1.1119 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4767 -0.3469 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 -0.9531 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8335 0.1078 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2722 2.4921 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5365 -0.0443 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4498 0.7027 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8558 0.3985 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7691 1.1455 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4721 0.9934 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0791 -1.8194 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7685 -0.9140 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 0.4078 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7774 -0.5120 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4936 -2.7314 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0307 -3.1557 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6599 -1.3461 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 2.1704 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1924 0.0009 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 -1.2399 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4675 3.3865 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0833 -0.5037 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9355 0.8390 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3917 0.2738 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2370 1.6074 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
3 12 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 13 2 0 0 0 0
6 18 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 18 2 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C16H15ClN4O2/c17-13-4-2-12(3-5-13)15-10-14(20-23-15)16(22)19-6-1-8-21-9-7-18-11-21/h2-5,7,9-11H,1,6,8H2,(H,19,22)
4.3 InChlKey
KMPHWAGSDPATHS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=NO2)C(=O)NCCCN3C=CN=C3)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
