3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
3.2780 -2.7353 0.0543 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6321 0.4800 0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 -1.2076 0.5593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4768 -1.2176 -1.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0748 0.8053 0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 -0.7977 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 -1.0789 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 -2.7692 0.3102 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1588 3.5194 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 2.8206 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 2.4995 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 1.7498 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2415 1.4116 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 -0.5471 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6513 -0.6325 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -0.7674 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 0.5796 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 0.4515 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2726 -1.4835 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8613 -1.0805 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8033 4.0900 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 4.2350 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 2.3593 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 3.5556 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 3.0068 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3931 2.0358 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 1.2382 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 2.2089 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9033 1.8601 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 0.6929 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 -0.5338 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -1.5463 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8201 -1.6866 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 -0.7740 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0131 0.6329 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0170 1.5119 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 1.3815 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9807 0.4114 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 20 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 14 2 0 0 0 0
8 19 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-piperidin-1-yl-1,2,5-thiadiazol-3-yl) morpholine-4-carboxylate
4.2 InChl
InChI=1S/C12H18N4O3S/c17-12(16-6-8-18-9-7-16)19-11-10(13-20-14-11)15-4-2-1-3-5-15/h1-9H2
4.3 InChlKey
XAWUWPUYJUOUOF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=NSN=C2OC(=O)N3CCOCC3
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
