3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
2.5823 -2.5527 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 2.2020 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0680 -0.3420 -0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 0.9099 -0.7653 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7418 -1.4157 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 2.4170 0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3250 -0.6004 -1.6626 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 0.1554 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9538 0.3337 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 0.1073 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1183 1.2710 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 -1.1273 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1098 -1.2945 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 1.1040 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 -0.1788 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 1.1073 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6921 -1.1469 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2240 -0.3568 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7580 -3.6381 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4981 3.4763 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0783 -0.4307 -2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 1.3064 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0281 -0.3754 2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6865 2.2435 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 -1.9580 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3112 -2.0040 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 3.1172 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 2.7345 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 -3.6432 1.5115 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8066 -3.6570 -0.1177 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2872 -4.5618 0.1684 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2025 4.2338 -0.3734 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3769 3.6413 1.0619 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5645 3.6239 -0.5679 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4959 -1.2943 -2.5151 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6812 0.4865 -2.6248 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1136 -0.5586 -2.5062 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7024 -1.5354 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7226 0.1632 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 16 2 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 18 2 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 18 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
17 26 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
M ISO 8 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2
M ISO 1 37 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/i1D3,2D3,3D3
4.3 InChlKey
IEDVJHCEMCRBQM-GQALSZNTSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC(=CC(=C1OC([2H])([2H])[2H])OC([2H])([2H])[2H])CC2=CN=C(N=C2N)N
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
