3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
1.8198 2.7770 -0.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 -1.2458 -0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2831 -1.4089 1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 -0.2846 -1.2289 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3029 2.2434 -1.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9360 -1.9102 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 -0.8910 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -1.5278 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2866 -0.9825 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 0.1541 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2089 -0.0291 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 1.1021 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1701 -0.2054 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7510 -2.0922 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6949 1.4215 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 1.1076 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 0.6910 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 1.0160 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4322 -0.2470 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4680 0.9235 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5766 -0.9526 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6124 0.2179 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 -0.7200 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 3.1960 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7968 -2.3531 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1777 -2.0254 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3912 -2.9020 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -1.4013 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5624 -2.3236 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 0.5758 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5046 0.2384 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2525 -0.0856 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6767 -3.0544 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1757 -2.1275 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8009 -1.9630 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 1.9211 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5148 1.7584 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 -0.4370 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 1.6498 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9552 -1.6653 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 0.4028 2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 4.2615 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 -3.1626 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1236 -1.8647 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6842 -2.8080 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 13 2 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 12 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-methoxyphenyl)-N-[2-(2-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
4.2 InChl
InChI=1S/C20H20N2O3/c1-14-5-3-4-6-15(14)11-12-21-20(23)18-19(25-13-22-18)16-7-9-17(24-2)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,21,23)
4.3 InChlKey
PCTRDVBPMPUZSD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1CCNC(=O)C2=C(OC=N2)C3=CC=C(C=C3)OC
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
