3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
6.8882 -0.9731 1.0421 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 0.5238 1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 2.5689 -1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 0.2394 -2.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 1.1830 1.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 0.4819 -0.3113 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2098 1.0500 0.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5854 -0.1813 -0.1953 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2093 2.3606 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 -1.5229 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 -0.0690 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5857 0.9142 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 3.3571 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5427 -2.1332 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1268 -2.1747 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 -0.3074 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 4.6223 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 3.6848 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1315 -3.3951 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 -3.4367 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 -1.1928 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 0.3531 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 0.2514 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2177 -4.0468 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 -1.4178 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4978 0.1283 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 -0.1870 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4708 0.4620 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6664 -0.7572 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0104 -0.4150 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8369 0.2338 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6067 -0.2047 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8560 2.9196 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4902 -1.6357 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 -1.7225 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 0.3150 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 4.3799 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 5.3265 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0888 5.1278 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 2.7833 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 4.4004 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2706 4.1154 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5248 -3.8692 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7838 -3.9439 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 -1.7420 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1114 1.0496 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 -5.0289 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 -2.1099 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3573 0.6432 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1916 -0.3559 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9406 0.8000 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6098 -0.7568 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3023 0.3972 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6703 -0.3824 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 9 2 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
15 20 2 0 0 0 0
15 35 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 2 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 47 1 0 0 0 0
25 29 2 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
28 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide
4.2 InChl
InChI=1S/C26H22FNO4/c1-17(2)22(29)26(24(31)28-21-11-7-4-8-12-21)25(32-26,19-9-5-3-6-10-19)23(30)18-13-15-20(27)16-14-18/h3-17H,1-2H3,(H,28,31)
4.3 InChlKey
AAEQXEDPVFIFDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)C1(C(O1)(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4
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
