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
-5.3485 -0.0563 -0.0208 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7126 0.9117 -0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6672 -1.4504 0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6090 -2.5879 0.4319 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7028 -0.3103 -0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 -0.2269 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 0.9029 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.2242 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 -0.1867 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 -1.3867 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7635 3.1406 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5477 -0.4053 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 0.0720 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 -0.2816 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 -0.3651 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 0.1122 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 -0.1063 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 2.7131 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 2.1432 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 2.7039 1.5287 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3040 4.1059 0.4471 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7951 3.3255 1.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0283 -0.6078 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 0.2442 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4808 -0.5371 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 0.3151 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -2.5386 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1700 -3.4177 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2161 0.5422 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 -1.1829 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 14 2 0 0 0 0
3 10 2 0 0 0 0
3 14 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
M ISO 3 20 2 21 2 22 2
4. 国际命名与标识
4.1 IUPAC Name
5-(4-chlorophenyl)-6-(2,2,2-trideuterioethyl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)/i1D3
4.3 InChlKey
WKSAUQYGYAYLPV-FIBGUPNXSA-N
4.4 Canonical SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])CC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl
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
