3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
2.2684 1.7982 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8245 -1.9084 -1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7756 -1.2304 -0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1391 2.9661 -0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6235 2.0128 0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 1.7465 0.6139 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -1.4707 -1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 -1.4325 -1.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2186 0.1963 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5757 1.1964 0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9921 -0.6914 0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9723 -0.6150 0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4319 2.2704 -0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1582 -0.2206 -0.4161 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 -1.9633 1.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 -1.9325 1.2208 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8604 0.0067 -0.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8336 0.1037 -0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3925 1.4485 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 -0.8153 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5524 1.5477 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9601 0.9969 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1156 -0.9187 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 2.3720 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -1.3832 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 -1.3357 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0128 -2.7444 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8625 -0.4588 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2921 0.4494 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2080 -0.6465 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2111 -0.6185 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3796 3.2825 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0696 -0.6296 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5637 -1.7894 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8737 -0.6315 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2650 2.0743 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 3.0938 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 -3.4900 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 -3.2496 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5735 -1.8088 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5567 -1.7672 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0872 -1.3678 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7249 3.0860 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 20 2 0 0 0 0
3 23 1 0 0 0 0
3 42 1 0 0 0 0
4 24 1 0 0 0 0
4 43 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 32 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 33 1 0 0 0 0
15 25 1 0 0 0 0
15 27 1 0 0 0 0
15 40 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoylamino]methyl]urea
4.2 InChl
InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)
4.3 InChlKey
ZCTXEAQXZGPWFG-UHFFFAOYSA-N
4.4 Canonical SMILES
C(NC(=O)NC1C(=O)NC(=O)N1CO)NC(=O)NC2C(=O)NC(=O)N2CO
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
