3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-4.2575 0.0241 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 -2.1736 0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 0.1036 -0.3657 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8966 -2.0261 -0.5624 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 1.8467 0.9118 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9528 -1.6367 -1.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2103 2.5215 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 1.2734 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 0.1707 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 0.2044 1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2679 1.2203 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 3.7352 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 2.8451 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 -0.9851 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 0.0644 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5753 -1.0383 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9198 -0.2710 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 0.5234 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 -1.5409 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 -1.1630 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2838 -0.4431 -2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 -3.2550 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 2.4504 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9393 1.1538 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7415 -0.4893 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6489 2.0703 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 4.6123 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 3.5308 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8339 4.0012 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 3.0729 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 2.0007 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8467 3.7143 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9276 -1.8095 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 -2.2532 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 2.0098 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8252 2.3985 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 -1.4719 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6841 0.2085 -2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3195 -0.4228 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 -2.9918 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 -3.6303 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4971 -4.0743 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9181 -2.5813 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 -1.0260 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 18 2 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 20 2 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 20 1 0 0 0 0
6 43 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 34 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C16H22N4O2/c1-9(2)12-7-14(22-4)13(21-3)6-10(12)5-11-8-19-16(18)20-15(11)17/h6-9H,5H2,1-4H3,(H4,17,18,19,20)
4.3 InChlKey
PYNPWUIBJMVRIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC
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
