3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
6.2525 -0.4267 -1.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1654 -0.9158 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8637 -2.0527 1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2301 0.9829 0.2468 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3783 2.7328 0.3893 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7139 2.2454 0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 4.4286 0.5201 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 -0.5662 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 -0.4303 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2865 -0.5437 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9286 -0.4088 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8079 -0.8230 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6208 -0.8516 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 -0.9829 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 1.4104 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4403 -0.6631 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3777 0.9534 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0822 0.4816 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 0.0686 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1481 -0.5731 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8927 -0.1481 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6801 3.0685 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2172 -1.4279 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 -1.0027 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6240 -1.6425 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9478 -2.9129 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3221 -0.7565 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -1.0797 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 -0.1869 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 -0.9712 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9482 1.6698 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4147 -1.2026 2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0910 0.2157 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9684 -1.5287 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -0.5716 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8393 -0.4124 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3878 0.3432 -2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2777 -1.1693 -3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4457 -2.2927 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2527 5.0854 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9582 4.7291 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6108 -3.7611 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7635 -2.3596 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3452 -3.3248 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 15 2 0 0 0 0
5 22 1 0 0 0 0
6 17 1 0 0 0 0
6 22 2 0 0 0 0
7 22 1 0 0 0 0
7 40 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C19H18N4O3/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)
4.3 InChlKey
FABQUVYDAXWUQP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=CC(=NC(=N2)N)NCC3=CC4=C(C=C3)OCO4
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
