3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
8.4734 2.3390 1.7950 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 0.1502 -0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4583 0.6516 0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 0.5861 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2572 -1.4671 -0.5795 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1124 -1.8663 0.8812 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 -1.2402 0.8565 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5454 -1.0508 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -1.3558 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5308 -0.1996 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 -1.1328 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 -0.5244 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 -0.1926 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1906 -2.4075 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1622 -0.0811 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -2.2960 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 -1.0179 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1777 0.8403 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7775 -0.4683 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 -0.0665 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0902 1.6283 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6902 0.3198 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1683 0.8856 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3466 1.3680 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0497 2.1354 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3464 2.7022 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1673 1.7606 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6101 -2.0854 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8275 -1.0993 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6674 -2.3479 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 0.6632 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 -3.3198 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 0.8400 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7025 -3.1282 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9839 1.0523 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2696 -1.2812 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5941 2.4419 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8797 0.1056 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1456 2.5905 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6453 3.6752 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2226 1.7279 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 12 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 17 2 0 0 0 0
7 20 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
26 27 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chlorophenyl)-N-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
4.2 InChl
InChI=1S/C20H14ClN3O3/c21-15-7-3-13(4-8-15)12-18(25)22-16-9-5-14(6-10-16)19-23-24-20(27-19)17-2-1-11-26-17/h1-11H,12H2,(H,22,25)
4.3 InChlKey
ROWDABZTEOITHO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)C2=NN=C(O2)C3=CC=C(C=C3)NC(=O)CC4=CC=C(C=C4)Cl
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
