3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-0.3945 1.7329 2.1375 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 2.6006 -1.2258 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 0.5531 0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 0.1549 -0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 0.0783 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9069 0.4592 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6252 0.1124 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1768 -1.0310 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2564 -1.3471 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4653 -0.9603 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 -0.2598 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -1.4207 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 -1.4707 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6464 -1.5386 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5535 1.1192 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 1.2178 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 0.0916 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3851 0.7549 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6211 1.1501 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8130 0.7637 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 1.0415 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -0.6528 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 -1.8374 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 -0.9611 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5314 -2.0360 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3839 -1.6488 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 -0.9898 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 -1.6278 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1195 0.5590 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 -0.3908 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 -2.3713 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 -0.6623 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3572 -0.8947 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 -2.5166 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 -2.3894 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 -1.7402 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2-di(piperidin-1-yl)ethane-1,2-dithione
4.2 InChl
InChI=1S/C12H20N2S2/c15-11(13-7-3-1-4-8-13)12(16)14-9-5-2-6-10-14/h1-10H2
4.3 InChlKey
PTUJIKXBYSPXBR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=S)C(=S)N2CCCCC2
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
