3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
3.4332 -1.5869 1.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3860 1.0463 -0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 -1.0822 1.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7327 0.3834 0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 3.2468 -0.3386 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 2.6002 -0.2786 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3898 -1.5504 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 -3.0433 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2148 -2.1800 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -0.9218 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 2.4137 -0.3456 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4138 1.2052 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 1.1023 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 2.5432 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 2.3010 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 1.3184 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5910 0.1819 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 -0.9843 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8544 0.2531 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 -2.0794 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7158 -0.8423 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3139 -2.0085 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 -2.3163 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 -1.0607 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -3.5297 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -3.6404 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1520 -2.0853 -2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 -2.1823 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 3.3056 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 0.6353 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3680 1.5151 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3205 0.9939 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 0.6666 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 3.0889 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2070 3.0636 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1869 1.1516 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 -3.0185 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6993 -0.7874 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9856 -2.8607 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 -2.5135 2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 -3.1470 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -2.2162 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
cyclopropyl-[(3S)-3-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
4.2 InChl
InChI=1S/C17H19N3O3/c1-22-14-5-3-2-4-13(14)16-19-18-15(23-16)12-8-9-20(10-12)17(21)11-6-7-11/h2-5,11-12H,6-10H2,1H3/t12-/m0/s1
4.3 InChlKey
PMGLZBPNSUVWED-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2=NN=C(O2)[C@H]3CCN(C3)C(=O)C4CC4
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
