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
-4.4202 2.9606 -0.5852 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.7941 1.5448 0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6561 -2.1047 -0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 -0.7838 -0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 -3.1840 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6740 1.8263 -0.1128 N 0 3 0 0 0 0 0 0 0 0 0 0
5.0202 2.0885 -0.3617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 -1.1267 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9269 -1.4170 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9208 -0.4385 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 0.1420 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 0.8301 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4093 1.1204 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 -2.7672 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7477 -2.0199 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 -0.7399 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1866 0.5832 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4259 -1.8592 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7656 -3.0666 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 1.6076 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4329 0.8727 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 2.8722 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3215 3.0592 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8917 -0.6836 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4741 0.4000 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 -3.0648 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 2.0945 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2273 -3.5216 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 -3.0411 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2168 -2.7977 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5064 -1.8369 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3143 -4.0016 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 1.4494 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0282 0.1402 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 3.6853 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8108 4.0267 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 6 2 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 16 2 0 0 0 0
5 15 2 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
7 21 1 0 0 0 0
7 23 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
M CHG 2 1 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
N-(2-methyl-4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine
4.2 InChl
InChI=1S/C16H13N5O2/c1-11-9-13(21(22)23)4-5-14(11)19-16-18-8-6-15(20-16)12-3-2-7-17-10-12/h2-10H,1H3,(H,18,19,20)
4.3 InChlKey
BOYUMEWFHBQARY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])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
