3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-5.8410 -0.6805 1.6929 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 -1.9269 0.8736 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8563 -1.2033 -0.4118 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6119 -2.4540 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 1.1296 1.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8978 1.5184 0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 2.1225 0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 -1.0381 -0.6018 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9094 0.5150 0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 2.5020 -0.2315 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9032 0.2080 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 1.5735 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8247 -0.8470 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1486 0.4330 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2495 -0.2725 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7392 -1.7047 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 -1.9955 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 1.8501 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 2.4722 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 -2.6294 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 1.8693 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 3.6595 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 2.4537 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5144 -3.8789 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 -1.9956 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 4.2440 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3877 3.6411 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 -4.4946 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 -2.6111 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7867 1.8333 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 -3.8607 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 0.3799 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0142 -0.8122 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 2.3197 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5046 1.4700 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4569 -0.4997 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2391 0.7727 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9306 1.1802 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5389 -1.2499 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2042 -0.3632 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0564 0.4336 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3155 2.6729 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -1.9034 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 0.9424 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 4.1784 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1525 -4.4040 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -1.0198 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 5.1716 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 4.1197 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9404 -5.4681 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 -2.1164 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4416 -4.3395 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 18 2 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 42 1 0 0 0 0
8 13 1 0 0 0 0
8 17 2 0 0 0 0
9 30 1 0 0 0 0
9 32 2 0 0 0 0
10 30 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
23 27 1 0 0 0 0
23 30 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
25 29 2 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 31 2 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
4.2 InChl
InChI=1S/C23H19F3N4O3/c1-22(2,17-12-32-20(28-17)14-7-4-3-5-8-14)13-27-19(31)16-10-6-9-15(11-16)18-29-21(33-30-18)23(24,25)26/h3-12H,13H2,1-2H3,(H,27,31)
4.3 InChlKey
QTCSXAUJBQZZSN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CNC(=O)C1=CC=CC(=C1)C2=NOC(=N2)C(F)(F)F)C3=COC(=N3)C4=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
