3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.1296 -1.7988 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4486 -3.1393 1.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7871 0.6847 -0.5258 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.3823 1.8648 -1.7311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 1.2501 -0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 -0.6007 0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -2.8105 -0.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3811 -0.8968 -0.9894 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6231 0.9378 -0.9202 N 0 3 0 0 0 0 0 0 0 0 0 0
5.1211 -3.0686 -1.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4287 -1.3945 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8116 2.3230 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 -2.5203 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2398 -1.9365 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 -0.1505 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 -1.6565 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 -0.3593 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5455 0.1521 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3258 -2.2020 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7893 -0.8833 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2432 0.4140 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 3.5207 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4249 2.1935 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 4.5845 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 3.2572 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 -2.2172 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2700 4.4526 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -3.5767 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 -2.4287 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 1.5181 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 -2.4586 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1882 -0.1212 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7908 -1.1162 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0162 1.2121 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 3.6365 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 1.2987 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1339 5.5155 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 3.1581 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6702 5.2816 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9937 -4.0700 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9281 -2.6666 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 9 1 0 0 0 0
4 9 2 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 14 1 0 0 0 0
6 15 2 0 0 0 0
7 14 2 0 0 0 0
7 26 1 0 0 0 0
8 15 1 0 0 0 0
8 26 2 0 0 0 0
9 18 1 0 0 0 0
10 26 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 22 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
23 25 2 0 0 0 0
23 36 1 0 0 0 0
24 27 2 0 0 0 0
24 37 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
27 39 1 0 0 0 0
M CHG 2 3 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate
4.2 InChl
InChI=1S/C17H14N6O4/c18-16-20-14(21-17(22-16)19-12-4-2-1-3-5-12)10-27-15(24)11-6-8-13(9-7-11)23(25)26/h1-9H,10H2,(H3,18,19,20,21,22)
4.3 InChlKey
RRRDZFQRNJTKHL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)COC(=O)C3=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
