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
7.0829 -3.6546 -1.0370 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8260 4.1366 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 2.0723 -1.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6945 -1.2380 -1.3148 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3995 -2.7943 -1.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7480 2.4787 -0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 1.3832 0.5534 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1122 -2.2685 0.6966 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2751 1.2612 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 2.6891 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 0.4237 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 3.3279 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 1.1057 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 0.6053 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9764 -0.5348 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 3.0062 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4454 -1.8170 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 -0.2901 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 2.0900 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1591 -2.8741 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 -1.3472 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3975 -2.6392 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 0.4306 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 0.1363 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3120 -0.1840 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8300 -0.7987 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0658 -1.4062 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 -1.1291 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4953 -2.1711 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 1.3374 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 2.6646 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8126 3.3091 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 -0.5652 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5038 0.2733 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6291 4.3176 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3868 3.4639 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 1.1670 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1192 0.5071 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 0.2614 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9279 1.3409 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4874 -2.0158 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6249 0.7127 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7523 -3.8806 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8859 -1.1646 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 1.5557 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6960 0.5742 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7070 0.0652 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5293 -1.6150 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5231 -2.8648 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 29 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
7 45 1 0 0 0 0
8 27 1 0 0 0 0
8 29 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
4.2 InChl
InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)
4.3 InChlKey
GKGRZLGAQZPEHO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1CC2=CC=C(C=C2)F)C(=O)C(=O)NC3=CC4=C(C=C3)NC(=O)O4
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
