3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-1.7782 2.1318 0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 -1.1425 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8453 -2.0247 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 0.1682 -0.6964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2643 0.1773 0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4032 2.0517 0.3976 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2606 0.3508 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 0.8276 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 0.8670 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 0.9830 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 1.0938 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5402 -0.8939 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8630 -0.6525 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 0.5922 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8415 -1.3956 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3603 -1.1968 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1713 -1.6061 1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 -0.3312 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9887 1.7989 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 0.2305 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 2.0672 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7661 -1.4969 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 1.2209 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0536 -2.3659 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 0.7685 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3959 -2.6750 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 -1.4042 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1139 -1.0520 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9200 -0.1838 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2642 0.6168 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0766 -0.8743 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 16 2 0 0 0 0
4 9 1 0 0 0 0
4 10 2 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 9 2 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
4.2 InChl
InChI=1S/C12H13N3O3/c1-8(16)13-7-11-14-12(15-18-11)9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,16)
4.3 InChlKey
BVIRDQLXNCGPSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NCC1=NC(=NO1)C2=CC=C(C=C2)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
