3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-6.0233 1.0833 -0.4596 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.7564 2.5495 0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6839 -2.2632 0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 -0.8410 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4520 -3.2347 0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9304 1.4182 0.0580 N 0 3 0 0 0 0 0 0 0 0 0 0
4.7728 2.2036 0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 -1.3395 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 -0.7268 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 -2.1056 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 0.6267 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9738 -1.6895 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -0.0757 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 0.4880 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0277 -0.7758 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 0.8382 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3863 -1.8047 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2920 1.6407 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 -3.0470 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 0.9579 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 2.9350 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 3.1624 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 -3.2324 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 -2.6709 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 0.2231 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9670 -1.0829 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4676 1.8103 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4648 -1.7250 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3287 1.4514 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3831 -3.9538 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 0.2354 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 3.7403 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4724 4.1543 -0.1331 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 10 1 0 0 0 0
3 23 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
5 19 1 0 0 0 0
6 14 1 0 0 0 0
7 20 1 0 0 0 0
7 22 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
11 18 1 0 0 0 0
11 20 2 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 21 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 33 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-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine
4.2 InChl
InChI=1S/C15H11N5O2/c21-20(22)13-5-3-12(4-6-13)18-15-17-9-7-14(19-15)11-2-1-8-16-10-11/h1-10H,(H,17,18,19)
4.3 InChlKey
FVQWXFRXLNCDJT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CN=C1)C2=NC(=NC=C2)NC3=CC=C(C=C3)[N+](=O)[O-]
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
