3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
4.7521 2.6909 -1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 2.9491 1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 0.5851 0.2017 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.5848 1.5031 -0.4937 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 2.9330 0.8148 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 1.9130 0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5197 2.9181 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4888 2.0625 -0.9929 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5620 0.7695 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 -0.4314 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1887 2.0805 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 -1.8232 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 2.0575 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 -2.4395 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 -2.4961 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0163 1.7148 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9055 -3.7291 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3058 -3.7854 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 0.3777 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1204 -4.4019 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1208 -0.8096 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7339 0.3422 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6924 -2.0324 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3055 -0.8805 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7847 -2.0678 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8866 2.0782 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 3.5887 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 3.5481 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 1.8811 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.0419 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2454 0.8755 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0654 -0.3164 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 -0.3240 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6205 3.5442 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 -1.9253 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -2.0306 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 1.6927 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7674 2.5075 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 -4.2084 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2515 -4.3099 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.4058 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 -0.7950 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1478 1.2598 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2861 -2.9568 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 -0.9083 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2294 -3.0198 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 34 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 11 2 0 0 0 0
4 13 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S)-1-benzyl-5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
4.2 InChl
InChI=1S/C20H21N3O2/c24-17-12-18(23(14-17)13-16-9-5-2-6-10-16)20-21-19(22-25-20)11-15-7-3-1-4-8-15/h1-10,17-18,24H,11-14H2/t17-,18+/m1/s1
4.3 InChlKey
LJTYPNXBFKQJBA-MSOLQXFVSA-N
4.4 Canonical SMILES
C1[C@H](CN([C@@H]1C2=NC(=NO2)CC3=CC=CC=C3)CC4=CC=CC=C4)O
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
