3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-0.2654 -1.4183 -0.1451 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 -0.1685 -0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 1.3253 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 -1.0526 -0.1072 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 -0.4160 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9096 0.1522 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 -1.5870 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 0.1368 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7384 1.2730 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5465 -0.4205 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 1.2576 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0932 1.8257 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2081 -2.9788 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 1.4929 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 -0.8120 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6189 0.0443 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2786 0.4516 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8706 2.8961 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 -2.0017 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4277 -0.2968 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 1.7286 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4643 -0.3739 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 0.1303 3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 -1.4605 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 1.6881 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7384 2.6985 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2985 -2.9087 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8602 -3.5045 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8990 -3.5344 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3486 0.6154 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 0.6592 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 3.0323 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 3.1370 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 3.6077 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2906 -1.9480 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 -2.0527 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0524 -2.9291 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 2 0 0 0 0
2 16 1 0 0 0 0
2 31 1 0 0 0 0
3 14 2 0 0 0 0
3 16 1 0 0 0 0
4 15 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
17 30 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6-dimethyl-N-[(Z)-1-(2-methylphenyl)ethylideneamino]pyrimidin-2-amine
4.2 InChl
InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13-
4.3 InChlKey
GOWLARCWZRESHU-AQTBWJFISA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(=NNC2=NC(=CC(=N2)C)C)C
4.5 lsomeric SMILES
CC1=CC=CC=C1/C(=N\NC2=NC(=CC(=N2)C)C)/C
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
