3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-3.9714 0.0468 -0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4255 -0.2079 0.3467 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6245 -1.2586 0.2515 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 0.0685 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 2.4762 -0.3533 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6390 -2.2913 0.1592 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1968 0.1554 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3510 -0.9313 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3220 1.3236 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 -1.3718 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 0.8478 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0815 -0.1539 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 1.1959 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 1.2636 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 -1.1632 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7232 -0.2651 0.5481 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9603 0.5110 -1.0181 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9427 -0.5452 -1.9212 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9806 -1.7926 -1.2279 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9129 1.8313 -0.7486 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9328 2.0554 0.6741 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5969 -1.8831 0.8162 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5917 -2.0986 -0.6165 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5666 1.7004 1.3364 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5898 0.4333 1.9526 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0698 2.0816 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 3.3274 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5059 2.5053 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 -3.0462 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2669 0.1761 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 15 2 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
M ISO 8 16 2 17 2 18 2 19 2 20 2 21 2 22 2 23 2
M ISO 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine
4.2 InChl
InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2/i1D2,2D2,3D2,4D2,5D2
4.3 InChlKey
ZIMGGGWCDYVHOY-YXALHFAPSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O
4.5 lsomeric SMILES
[2H]C1(C(C(N(C(C1([2H])[2H])([2H])[2H])C2=NC(=N)N(C(=C2)N)O)([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
