3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-2.3150 2.1682 -0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3699 0.3598 -0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 0.8432 0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 -0.9665 -1.3176 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9071 0.9501 2.0498 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0092 0.7150 -1.4967 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6213 -1.4657 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 -0.9799 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -0.8535 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 0.3818 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 -1.8873 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 0.8360 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 -0.0713 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9602 -1.4330 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 0.2952 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 -1.4590 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 0.1704 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2109 3.0285 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3702 -0.6321 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6748 -1.3281 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 -2.5557 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 1.0692 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5850 -2.9508 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 -2.1943 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 -2.3734 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5358 0.3965 2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 1.8127 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 2.8137 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 3.0166 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 4.0489 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6516 -1.1376 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 -1.3365 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2638 -0.1129 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4320 1.5678 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3667 0.2463 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 17 2 0 0 0 0
5 15 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 24 1 0 0 0 0
16 25 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 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
4. 国际命名与标识
4.1 IUPAC Name
5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
4.3 InChlKey
LDBTVAXGKYIFHO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)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
