3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-3.4934 1.0530 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 1.7579 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 -0.4351 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 1.4433 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 -2.6049 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0933 -0.7889 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 1.3069 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 2.5315 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 0.4633 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 0.4685 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0297 0.8984 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8176 -1.2084 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6926 -3.1946 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2141 0.5485 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 -4.7070 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6183 2.4677 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 3.1562 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4665 2.2392 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2371 3.1590 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 -0.5296 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3586 0.9739 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 0.2914 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2746 -0.5210 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 0.9868 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 0.2906 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 2.7512 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 -3.1856 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 -2.8910 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 -2.8705 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0471 -5.0506 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 -5.0734 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5756 -5.1636 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 2.9042 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 2.9010 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 2.7119 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 26 1 0 0 0 0
3 11 1 0 0 0 0
3 12 2 0 0 0 0
4 11 2 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 12 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-tert-butyl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
4.3 InChlKey
BCQMBFHBDZVHKU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1=NC(=NC(=N1)OC)NC(C)(C)C
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
