3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-3.9643 -0.0591 0.4832 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 0.1439 -0.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2450 0.1000 -0.2058 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.6758 1.0081 1.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7301 -1.4139 0.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 -0.0220 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 1.2246 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5049 0.0796 -0.5389 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.5914 -2.2599 -0.9869 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 2.3885 -0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3846 -0.0156 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7572 0.8101 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5381 -1.2515 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3113 1.1795 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -0.8826 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 0.0341 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5024 -1.1528 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 -1.0935 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8085 1.1823 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3996 -0.3152 0.1771 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4671 0.5915 1.3700 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7863 0.2349 -1.5906 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3438 1.7207 -0.8213 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5615 -1.9104 -0.1380 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9671 -1.8147 1.5755 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2799 1.8865 0.5054 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8866 1.6835 -1.2103 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5177 -1.8102 1.1706 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0385 -0.3547 2.0165 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0380 -2.0892 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1053 -3.0166 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 -2.1829 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 3.2384 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5288 2.4031 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
2 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 19 2 0 0 0 0
9 18 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 19 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
M CHG 2 3 -1 8 1
M ISO 8 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2
M ISO 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
[2,6-diamino-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimidin-1-ium-1-yl] sulfate
4.2 InChl
InChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6H,1-5H2,(H4,10,11,12,15,16,17)/i1D2,2D2,3D2,4D2,5D2
4.3 InChlKey
OEOLOEUAGSPDLT-YXALHFAPSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=NC(=[N+](C(=C2)N)OS(=O)(=O)[O-])N
4.5 lsomeric SMILES
[2H]C1(C(C(N(C(C1([2H])[2H])([2H])[2H])C2=NC(=[N+](C(=C2)N)OS(=O)(=O)[O-])N)([2H])[2H])([2H])[2H])[2H]
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
