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
-1.8401 -2.2651 0.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 2.3110 0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8075 -1.2136 -1.5585 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7652 1.1642 -1.6211 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 0.0120 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 0.0474 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 0.0038 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5801 -1.2682 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 1.2784 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 -0.0499 -2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 0.0247 2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 1.2080 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2755 -1.2078 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 1.2004 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 -1.2153 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 -0.0112 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 -0.0190 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 0.9480 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8013 -0.8060 2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 -0.0643 -3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 -0.0747 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 -2.0301 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 1.9663 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 0.8467 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2316 -0.9091 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 0.1267 3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7938 2.1692 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 -2.1641 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 2.1449 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 -2.1655 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 -0.0072 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2979 0.8523 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2868 -0.9084 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 9 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-5-(4-methylphenyl)-1,3-diazinane-4,6-dione
4.2 InChl
InChI=1S/C13H16N2O2/c1-3-13(10-6-4-9(2)5-7-10)11(16)14-8-15-12(13)17/h4-7H,3,8H2,1-2H3,(H,14,16)(H,15,17)
4.3 InChlKey
QEZWGNXBAXQVJT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(C(=O)NCNC1=O)C2=CC=C(C=C2)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
