3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-2.0277 3.0085 0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 -3.1489 0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 2.1975 -1.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 1.8816 0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 1.2976 -0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 2.0089 0.7991 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 3.3837 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 3.2216 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0687 2.5087 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2083 0.0504 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7998 1.4744 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5082 1.0342 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 -0.2178 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 -0.8773 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5022 -0.2992 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 -2.2144 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8853 -1.6364 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4079 -0.4526 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 -1.1995 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 -2.5939 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0654 -1.6688 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 -2.4158 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5004 -2.6505 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 -2.6918 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 4.4312 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4417 3.1773 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 3.9236 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 3.4442 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 1.2535 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 -0.5628 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 0.4351 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8998 -1.9320 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8786 0.2882 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6698 -1.0467 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2704 -3.6339 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0172 -1.8520 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 -3.1805 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0123 -3.5976 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0520 -2.2879 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4580 -1.9858 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 -3.5646 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 11 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 13 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
4.2 InChl
InChI=1S/C18H17N3O3/c1-23-15-9-5-8-14(12-15)18(22)19-11-10-16-20-17(21-24-16)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,19,22)
4.3 InChlKey
ZPCDMBZTGUTCLS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C(=O)NCCC2=NC(=NO2)C3=CC=CC=C3
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
