3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
4.4984 -1.5950 2.3724 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 -1.5091 -2.3186 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1826 -2.4657 1.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2441 1.2436 -1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8812 0.2227 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 4.2570 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2315 -0.1256 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 2.3052 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 0.8045 0.1852 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1680 3.3890 0.5838 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6246 -0.5422 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 -0.6511 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7477 -2.0510 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7880 -2.1558 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6669 0.7572 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2668 1.1580 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 0.4131 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9625 2.2839 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 1.9200 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 0.7942 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6330 2.6647 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 1.5750 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2554 1.9238 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1824 -0.1651 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4097 -1.5780 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 -2.3201 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 -2.2063 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7828 3.2391 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 -3.6905 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 -3.5767 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8189 -4.3187 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0286 -0.2215 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1886 -0.0344 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 -0.1435 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5022 -0.4249 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2458 -2.5800 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8017 -2.3454 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4016 -2.5242 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -2.6910 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -0.4624 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7537 2.8708 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 0.2081 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4095 3.5432 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 3.2919 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 -4.2841 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 -4.0657 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9782 -5.3857 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8006 2.5955 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5794 4.3044 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 15 2 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 28 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
8 44 1 0 0 0 0
9 23 1 0 0 0 0
9 24 2 0 0 0 0
10 28 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 45 1 0 0 0 0
30 31 2 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-chloro-6-fluorophenyl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide
4.2 InChl
InChI=1S/C21H18ClFN4O4/c22-14-2-1-3-15(23)16(14)19-26-17(18(24)28)20(31-19)25-13-6-4-12(5-7-13)21(29)27-8-10-30-11-9-27/h1-7,25H,8-11H2,(H2,24,28)
4.3 InChlKey
HEDPDFHTQKEORT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C(=O)C2=CC=C(C=C2)NC3=C(N=C(O3)C4=C(C=CC=C4Cl)F)C(=O)N
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
