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
-0.4684 -0.6801 -0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 -0.0525 -0.2825 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3361 -2.8201 0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 -2.4234 0.5958 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0406 1.2528 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4011 1.5422 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 1.0844 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 1.9996 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 -0.5265 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7923 -1.6149 -0.2526 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9255 0.0538 -1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 -1.2320 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 -1.7712 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6863 -1.1682 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7836 -0.2494 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 -0.6613 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 1.0559 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1369 0.2320 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6323 1.9493 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9182 1.5373 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0597 2.4924 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 2.0904 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9453 0.6691 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3942 2.3165 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 1.4765 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 0.0759 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7365 3.0656 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9308 1.7418 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7646 0.2801 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8516 -0.9447 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2753 -2.5793 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2547 0.9198 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 0.1219 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7221 -2.0235 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 -1.0950 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 -1.6737 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5776 1.4138 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1339 -0.1000 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4495 2.9643 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9946 1.9689 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8979 3.2213 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1802 3.0311 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 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
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
4.2 InChl
InChI=1S/C17H21N3O/c1-12-5-7-13(8-6-12)16-18-19-17(21-16)14-9-10-20(11-14)15-3-2-4-15/h5-8,14-15H,2-4,9-11H2,1H3/t14-/m0/s1
4.3 InChlKey
JWKYIPBCVJTXME-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NN=C(O2)[C@H]3CCN(C3)C4CCC4
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
