3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-3.4129 3.6446 -1.1032 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 3.5969 -0.1644 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2478 3.6819 1.0590 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9759 1.0213 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6781 -0.2148 1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 1.9293 -0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -0.9917 -0.7354 N 0 0 3 0 0 0 0 0 0 0 0 0
0.3843 -0.4001 -0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4138 -0.6116 -0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8012 0.1733 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 -0.8432 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -0.5499 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0673 0.7660 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9829 0.4310 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7360 -1.9706 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5463 -2.3112 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 0.5776 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -1.8240 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 0.6166 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7525 1.6109 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3912 0.7801 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6890 -0.3092 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8316 -1.1835 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7203 3.0776 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6524 -2.5668 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1154 -0.6457 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7573 -3.4123 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2202 -1.4911 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9412 0.2930 2.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0411 -2.8745 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4077 0.9189 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7639 -0.1290 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1476 1.1179 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7448 1.6217 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5586 1.3460 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 -2.9826 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3340 -2.8561 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1933 -2.8938 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6378 -2.2593 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 1.5944 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 -2.7105 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 -1.2766 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 -3.0082 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 0.4261 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6181 -4.4894 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2202 -1.0729 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6236 1.1469 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0091 0.5838 3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4153 -0.4972 3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9014 -3.5327 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 21 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 42 1 0 0 0 0
9 19 1 0 0 0 0
9 22 2 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 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 24 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 30 2 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[2-methoxyethyl(methyl)amino]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
4.2 InChl
InChI=1S/C21H20F3N3O3/c1-27(12-13-29-2)16-10-8-15(9-11-16)25-19(28)17-18(21(22,23)24)30-20(26-17)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,25,28)
4.3 InChlKey
GLLFNZDVMSLOCL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCOC)C1=CC=C(C=C1)NC(=O)C2=C(OC(=N2)C3=CC=CC=C3)C(F)(F)F
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
