3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
3.4509 0.2287 -2.6057 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -1.5075 2.5549 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 -0.0944 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3194 -1.8403 -0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3637 2.1543 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 0.8891 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0071 2.6560 0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6075 4.3677 0.3231 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 -0.9650 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3443 0.2135 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0122 -2.2090 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 -1.0688 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 0.8471 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1237 -3.0348 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 0.3738 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2388 1.3335 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 2.9914 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 -0.4889 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 -0.6532 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 -0.3457 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 -1.1153 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5746 -0.5001 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 -1.2699 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2039 -0.9620 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6462 -0.4053 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1971 -1.2936 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 0.7062 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9346 0.9015 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 -2.8474 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1472 -2.7816 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1119 -0.7890 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 -1.6700 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2907 -3.5914 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6505 -3.7073 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1127 -2.7575 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 -0.6888 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 1.6094 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4554 -1.0788 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 -0.9218 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 5.0360 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 4.6680 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1790 -0.2650 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9531 -1.6288 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2832 -1.0822 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 2 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 37 1 0 0 0 0
7 16 1 0 0 0 0
7 17 2 0 0 0 0
8 17 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C16H20Cl2N6/c1-23-5-7-24(8-6-23)15-9-14(21-16(19)22-15)20-10-11-12(17)3-2-4-13(11)18/h2-4,9H,5-8,10H2,1H3,(H3,19,20,21,22)
4.3 InChlKey
ICAQZJCLBRKWBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=NC(=NC(=C2)NCC3=C(C=CC=C3Cl)Cl)N
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
