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
-3.0692 3.6548 -0.4526 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.1362 2.8708 -1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 -2.0409 -0.2419 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7919 -0.9740 -0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 -3.3398 -0.4761 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2710 2.7029 -0.6289 N 0 3 0 0 0 0 0 0 0 0 0 0
4.8371 1.4755 -0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 -0.9648 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4384 -1.1751 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7945 0.3201 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3080 -0.1007 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 1.3946 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9209 1.1842 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 -2.5407 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 -2.1220 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 -1.0880 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 0.1404 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8021 -2.2769 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 -3.3812 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 1.1513 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 0.3503 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0419 2.3237 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 2.4355 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8416 0.4859 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 -2.9546 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2909 -0.2473 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 1.9972 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9918 -3.1899 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8444 -2.5156 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -2.9854 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -2.3835 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 -4.3605 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3510 1.0515 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5913 -0.3744 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 3.1241 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8847 3.3296 0.6883 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 25 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 10 1 0 0 0 0
9 11 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 26 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-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine
4.2 InChl
InChI=1S/C16H13N5O2/c1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12/h2-10H,1H3,(H,18,19,20)
4.3 InChlKey
OJITWRFPRCHSMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=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
