3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
-1.3116 -1.9885 -0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1795 -0.9786 -0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4542 1.3268 0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7587 -0.0974 1.1242 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.7257 2.0168 -1.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 0.1125 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0869 -1.9135 -0.5672 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 -0.5717 -0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1599 0.7595 -0.6223 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7579 0.5031 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 0.6709 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7593 -0.7538 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 -1.1718 2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3062 -0.6447 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -0.1021 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7393 -0.9133 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 1.2428 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -0.3466 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 0.9698 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 1.7921 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1041 0.0878 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 -1.5217 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8126 -0.0596 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1389 1.4092 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7618 0.1582 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 1.6624 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 0.2188 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 -1.6923 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6794 -1.9088 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2722 -0.7661 3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6662 2.1280 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8173 2.0041 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -1.9552 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9282 1.8861 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1899 2.8285 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7362 0.2588 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7409 -0.2226 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 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 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine
4.2 InChl
InChI=1S/C14H16N4O3/c1-18-6-9(15)5-10(18)14-16-13(17-21-14)8-2-3-11-12(4-8)20-7-19-11/h2-4,9-10H,5-7,15H2,1H3/t9-,10-/m0/s1
4.3 InChlKey
YXDDUHVSFNYCOD-UWVGGRQHSA-N
4.4 Canonical SMILES
CN1C[C@H](C[C@H]1C2=NC(=NO2)C3=CC4=C(C=C3)OCO4)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
