3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
4.4883 -0.2680 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 0.0936 -0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5258 -1.4007 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5035 0.8355 0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 2.2578 -0.9853 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1424 1.8700 -0.7498 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 0.9866 0.4866 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8842 2.3085 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 3.1203 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1989 2.0714 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 1.0172 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -0.3663 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1018 1.1897 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2166 -1.4647 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 -2.5385 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7040 -1.1387 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 -1.9039 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0868 0.6000 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1318 -0.3184 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4586 0.1113 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 -1.6413 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4750 -0.7820 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8377 -2.5346 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1646 -2.1049 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6517 0.1507 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 2.1199 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0552 2.8357 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 3.5683 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3475 3.9238 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 2.3095 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6925 1.9207 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7960 1.8273 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5930 0.0874 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8049 -2.1298 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8466 -2.9976 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5439 -3.3639 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9455 -0.7764 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9797 -0.3351 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3309 -2.0105 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 -2.3988 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 -1.0492 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6084 -2.6280 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7238 1.1377 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7999 -2.0134 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5082 -0.4477 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5965 -3.5648 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9559 -2.8004 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 13 2 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C18H23N3O3/c1-18(2,3)24-17(22)21-11-7-10-14(21)12-15-19-20-16(23-15)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
4.3 InChlKey
NMQOOJNHFJPYAX-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1CC2=NN=C(O2)C3=CC=CC=C3
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1CC2=NN=C(O2)C3=CC=CC=C3
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
