3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-1.7101 -1.5305 0.2026 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4953 -0.7456 0.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0334 -3.0994 0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 3.2409 1.0241 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8434 1.0994 0.3310 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 -0.3286 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7284 -0.3123 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8813 0.8513 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 0.8838 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 2.0474 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8762 2.0636 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3304 -1.8045 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 -1.5614 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8108 -1.0444 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6938 0.0890 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3075 -2.3283 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 -3.3259 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2940 1.2317 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 0.0737 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 2.3078 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4192 2.1925 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 0.8666 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 -2.3775 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4417 0.9141 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 2.9893 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3182 -1.3575 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5507 -2.2649 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7150 -2.0366 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 -2.5808 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6576 -4.3673 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 1.3098 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 4.1082 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 3.2314 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3529 -0.7664 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 3.2074 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1374 3.0034 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 14 2 0 0 0 0
3 12 2 0 0 0 0
3 17 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 19 1 0 0 0 0
5 21 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
11 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
4.2 InChl
InChI=1S/C16H15N5/c1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12/h2-10H,17H2,1H3,(H,19,20,21)
4.3 InChlKey
QGAIPGVQJVGBIA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)N)NC2=NC=CC(=N2)C3=CN=CC=C3
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
