3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-3.5780 2.4836 -0.0036 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 1.5293 0.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 0.4061 -1.6194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 -0.8297 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0643 0.8525 -0.4423 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5662 0.8059 -0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9406 2.7938 0.1928 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8636 -3.5538 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1348 -2.4113 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 -3.0443 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 -1.2533 1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 -1.8810 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 -0.1973 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 -0.8091 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6579 0.4647 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9397 0.2195 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7467 1.4715 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2790 0.4833 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 0.8860 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 1.5835 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1517 -4.3439 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 -3.9949 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 -2.7743 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 -2.0564 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1211 -3.8584 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8019 -2.7155 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 -1.5716 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5015 -0.4451 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 -1.4887 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 -2.2354 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 -0.9728 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3278 0.5482 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 -1.2106 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 -1.6499 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0441 -0.3098 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2263 0.9630 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 -0.2598 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 1.0140 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 2.3107 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0338 1.8810 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 18 2 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 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
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 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) piperidine-1-carboxylate
4.2 InChl
InChI=1S/C13H20N4O2S/c18-13(17-9-5-2-6-10-17)19-12-11(14-20-15-12)16-7-3-1-4-8-16/h1-10H2
4.3 InChlKey
PNYYVHOTXOEBEV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=NSN=C2OC(=O)N3CCCCC3
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
