3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
2.5072 2.4371 -0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 0.4495 -0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 -0.6068 -0.9744 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4480 1.3971 0.3578 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 -2.3681 -0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1002 1.1496 -1.2898 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 -0.5665 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6954 -0.9124 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4982 -1.5641 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 0.7766 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8913 -0.3754 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7206 -1.2186 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1837 1.1221 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0634 0.1245 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1529 -3.0087 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 -1.0815 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 0.8609 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 0.6205 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 3.3940 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1019 -0.6297 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 -1.9797 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -0.4863 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2639 1.5190 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3660 -2.0332 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 -3.3152 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 -3.6457 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 -3.2453 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9670 1.4848 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0363 -3.0441 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -2.3503 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 3.3290 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 3.3274 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9709 4.3858 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6396 -1.2288 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4163 -1.2377 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0094 -0.1887 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5389 0.6043 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4447 2.0679 -1.0461 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 16 2 0 0 0 0
3 18 1 0 0 0 0
4 17 1 0 0 0 0
4 18 2 0 0 0 0
5 16 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 18 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
17 28 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)
4.3 InChlKey
KEEYRKYKLYARHO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=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
