3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-4.5852 0.7329 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 -0.6595 -2.4170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 -0.9318 2.2637 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 2.6088 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 1.0217 -1.1936 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 0.8853 1.1446 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4026 0.0875 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9508 -0.6114 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -0.2251 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1109 -0.3139 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 0.4187 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4897 0.3297 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 0.0193 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 -2.1295 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 -0.1234 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 -0.2722 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 -2.8613 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 1.5864 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4411 0.4380 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 1.1773 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4530 -1.2963 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 0.1535 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 0.0082 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 -1.3944 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5668 1.5115 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 0.1182 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 -0.0139 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3870 1.4170 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5712 -1.0580 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1224 -2.4346 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2570 -2.5366 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 -2.6049 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7317 -2.6780 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8655 -3.9416 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6991 1.4488 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9223 1.2122 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4526 -0.6303 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1761 1.0357 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4566 0.7273 -0.4393 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 15 2 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 36 1 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
7 20 1 0 0 0 0
8 14 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 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-5-(4-methoxycyclohexyl)-1,3-diazinane-2,4,6-trione
4.2 InChl
InChI=1S/C13H20N2O4/c1-3-13(8-4-6-9(19-2)7-5-8)10(16)14-12(18)15-11(13)17/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17,18)
4.3 InChlKey
ANZMORGMQJQNTC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(C(=O)NC(=O)NC1=O)C2CCC(CC2)OC
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
