3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
22 23 0 0 0 0 0 0 0999 V2000
3.0599 -2.6026 0.1516 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0690 2.5911 -0.1491 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9615 0.0240 -0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 0.0048 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8720 1.1975 -0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8678 -1.1981 0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 -0.0055 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -1.1508 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8908 1.2759 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2853 -1.2138 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3099 1.0835 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 0.0013 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 -1.1239 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2123 1.1166 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 -2.0990 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 -1.0398 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 1.6152 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4066 2.0519 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 -2.0007 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 -1.4449 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 0.8663 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 1.9974 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 12 2 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 2 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4,6-dichloro-1,3,5-triazin-2-yl)morpholine
4.2 InChl
InChI=1S/C7H8Cl2N4O/c8-5-10-6(9)12-7(11-5)13-1-3-14-4-2-13/h1-4H2
4.3 InChlKey
UQAMDAUJTXFNAD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=NC(=N2)Cl)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