3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
0.6257 -0.0275 0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5601 0.9002 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6961 1.8542 -0.2307 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8352 3.2821 -0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6049 -1.2663 -0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6913 -3.6249 0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 -0.1552 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 -0.3361 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 -0.1041 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8068 -0.4118 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 -0.4639 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 -0.2320 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 -0.3963 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 0.0872 2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2257 1.0955 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2536 -0.5445 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 2.3363 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2982 2.0200 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5258 0.7162 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 3.4042 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 0.8213 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0661 -0.5147 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0451 -1.0876 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6256 -0.3043 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8862 -1.6404 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1660 -1.5353 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4543 -1.1848 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0072 -2.6877 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 -0.5810 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 -0.1914 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 -0.9075 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8163 -0.6815 -3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 -1.1429 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6986 0.5815 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5424 -0.0256 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 1.0908 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 -0.6581 2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7146 -0.1767 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 2.4990 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 2.7384 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 4.4185 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1751 1.7746 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0958 -0.6337 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6414 -1.4942 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6208 -0.2063 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 -2.5913 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 15 2 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
3 40 1 0 0 0 0
4 18 2 0 0 0 0
4 20 1 0 0 0 0
5 27 3 0 0 0 0
6 28 3 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
16 23 2 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
4.2 InChl
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
4.3 InChlKey
YIBOMRUWOWDFLG-ONEGZZNKSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N
4.5 lsomeric SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N
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
