3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
-0.3916 -2.0464 -0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9650 -0.1881 0.9531 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.3696 2.4992 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 0.0958 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 -1.9184 -0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 -0.8589 -0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -0.6872 -0.3176 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9201 1.1994 -0.6585 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9050 0.3123 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2504 0.4288 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 -0.8154 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1128 -1.2289 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 -0.6278 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -0.0302 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 1.3140 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8390 1.8416 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7326 -0.3104 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9499 1.0206 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 -1.6684 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 1.3335 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 0.8944 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4062 -0.2347 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6267 1.0695 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0129 -0.3312 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 -1.6577 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7689 -2.0417 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5285 -0.8074 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 3.0670 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 2.9939 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 1.9606 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 2.8906 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5655 -0.9926 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 1.4103 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 28 1 0 0 0 0
3 29 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 14 1 0 0 0 0
6 17 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-amine
4.2 InChl
InChI=1S/C12H15N5O/c1-17-7-8(13)6-10(17)12-15-11(16-18-12)9-4-2-3-5-14-9/h2-5,8,10H,6-7,13H2,1H3/t8-,10-/m0/s1
4.3 InChlKey
GEBXCOICHYKVMG-WPRPVWTQSA-N
4.4 Canonical SMILES
CN1C[C@H](C[C@H]1C2=NC(=NO2)C3=CC=CC=N3)N
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
