3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
4.5918 1.7452 -1.6741 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 -0.6781 -1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6856 -1.8385 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5578 -2.5471 2.1430 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.1942 -1.7255 1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 0.0641 -0.6221 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 0.8250 -1.0810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 -1.7639 1.3063 N 0 3 0 0 0 0 0 0 0 0 0 0
4.1142 -0.1135 0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 0.8951 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 0.4968 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 -0.0009 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 2.1286 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 -0.5978 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1304 1.3321 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8891 -0.8975 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 2.9639 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 2.5657 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6992 -0.7858 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 -0.9102 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 0.7176 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6567 -1.8755 -2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5480 2.4716 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3688 -0.7558 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 0.0336 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -1.6076 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1671 1.0328 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0520 3.9251 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4117 3.2164 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 -1.5702 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6033 -2.1613 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 -2.6884 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8336 -1.6695 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 12 2 0 0 0 0
7 21 1 0 0 0 0
8 16 1 0 0 0 0
9 20 1 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
20 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate
4.2 InChl
InChI=1S/C13H11ClN4O4/c1-17(9-6-4-3-5-8(9)12(19)22-2)11-10(18(20)21)7-15-13(14)16-11/h3-7H,1-2H3
4.3 InChlKey
QEVYSBDKFUBZPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C1=CC=CC=C1C(=O)OC)C2=NC(=NC=C2[N+](=O)[O-])Cl
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
