3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-3.7500 2.8969 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0161 -0.6794 0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 -0.5870 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1053 1.1804 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4857 1.7362 -0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0759 -0.1417 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7456 -1.9238 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4736 0.2817 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0612 -0.9896 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 1.1470 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 0.7326 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7379 -0.5488 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4434 1.5877 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8419 -1.9920 1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5685 0.2682 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 1.2136 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 0.7404 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0627 0.4952 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 2.5728 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 -0.6228 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 3.6937 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4108 -1.3721 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0211 -1.1981 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8165 -2.6966 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4270 -2.5227 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 -3.2719 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 -2.6828 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7229 -2.2139 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3877 1.3020 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4355 -0.0697 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 -2.0010 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5066 1.8546 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0166 -1.2669 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2125 2.5932 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5985 -1.2935 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8979 -1.7466 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1319 -2.9998 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7475 -0.7471 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6585 0.6367 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4007 0.8975 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 2.1077 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 3.9919 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 4.5682 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7670 3.4456 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4096 -0.9390 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7136 -0.6281 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1259 -3.2801 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4331 -2.9709 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 -4.3033 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 18 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
4 41 1 0 0 0 0
5 17 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 13 2 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(diethylamino)phenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
4.2 InChl
InChI=1S/C21H23N3O2/c1-4-24(5-2)18-13-11-17(12-14-18)22-21(25)19-15(3)26-23-20(19)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3,(H,22,25)
4.3 InChlKey
UDDOZWWBHVIGDS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC=C(C=C1)NC(=O)C2=C(ON=C2C3=CC=CC=C3)C
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
