3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-1.8860 2.7208 -0.4959 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4637 1.4795 -1.3314 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 1.8637 0.8022 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0655 1.7921 0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4854 -2.5274 -0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2737 -0.9358 1.3480 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.3354 -1.3265 -0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8540 -0.4110 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0290 -0.8460 -0.3593 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 -1.0544 0.2372 N 0 3 0 0 0 0 0 0 0 0 0 0
4.0425 0.5163 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5457 0.7434 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 0.6495 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5720 1.4577 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7488 -1.3923 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 -0.5653 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3602 0.5387 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 -1.8235 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 0.3844 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 -0.8738 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4617 -1.9779 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6105 1.5875 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8671 -1.3621 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8537 0.3694 1.2922 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3762 0.0004 2.1895 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7631 1.6771 1.7932 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6117 1.2220 -1.2255 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5286 2.5013 -0.6419 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9837 1.3830 -1.8950 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0456 1.5161 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5316 -2.7017 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8769 -2.9628 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 12 2 0 0 0 0
5 15 2 0 0 0 0
6 10 1 0 0 0 0
7 10 2 0 0 0 0
8 12 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 15 1 0 0 0 0
9 23 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 32 1 0 0 0 0
M CHG 2 6 -1 10 1
M ISO 6 24 2 25 2 26 2 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
3-[4-nitro-3-(trifluoromethyl)phenyl]-5,5-bis(trideuteriomethyl)imidazolidine-2,4-dione
4.2 InChl
InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)/i1D3,2D3
4.3 InChlKey
XWXYUMMDTVBTOU-WFGJKAKNSA-N
4.4 Canonical SMILES
CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C([2H])([2H])[2H]
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
