3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-1.5353 2.2622 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4746 -2.3138 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5339 1.2095 1.5413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 -1.1681 1.6033 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6262 -0.0123 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 -0.0477 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9083 0.0002 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2838 1.2656 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 -1.2809 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1941 0.0464 2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4115 -0.0291 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -1.2021 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 1.2135 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 -1.1909 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 1.2249 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 0.0226 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4907 -0.9468 -2.3774 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4597 0.8074 -2.4282 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7803 0.0586 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1276 0.0740 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9217 2.0247 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 -1.9715 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 -0.8529 -1.7108 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8997 0.9031 -1.8917 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5777 -0.1310 -3.2632 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1083 -2.1648 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 2.1685 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 -2.1267 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4969 2.1695 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 0.0315 0.1800 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 21 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 22 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 17 1 0 0 0 0
6 18 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
M ISO 5 17 2 18 2 23 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
5-(1,1,2,2,2-pentadeuterioethyl)-5-phenyl-1,3-diazinane-4,6-dione
4.2 InChl
InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)/i1D3,2D2
4.3 InChlKey
DQMZLTXERSFNPB-ZBJDZAJPSA-N
4.4 Canonical SMILES
CCC1(C(=O)NCNC1=O)C2=CC=CC=C2
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C1(C(=O)NCNC1=O)C2=CC=CC=C2
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
