3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
3.5284 -3.4774 0.8497 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5886 1.1587 -0.9926 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 2.9318 0.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 -1.1954 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8794 1.7106 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 0.9444 0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 0.6777 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 -0.5301 -0.2427 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 2.2600 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3424 2.0226 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 -0.0127 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 -0.9064 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0860 0.7774 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 0.0776 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4367 -1.2562 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 -2.0642 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 0.8229 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -1.2521 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 -1.8364 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 0.2384 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4107 -1.0912 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 2.6355 1.2756 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4265 2.9347 -0.5002 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4374 -0.0475 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7884 -1.2649 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8976 -2.1003 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3456 -0.4091 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4963 -1.5245 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5008 -2.9525 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6579 -1.7968 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1014 -2.3331 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 1.8489 -0.7324 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2219 -1.8415 0.8094 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3977 -1.5470 -0.1082 H 1 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 34 1 0 0 0 0
M ISO 5 22 2 23 2 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
5,5-dideuterio-3-(3,5-dichloro-2,4,6-trideuteriophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide
4.2 InChl
InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)/i3D,4D,5D,6D2
4.3 InChlKey
ONUFESLQCSAYKA-VVHGGLIRSA-N
4.4 Canonical SMILES
CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1Cl)[2H])Cl)[2H])N2C(=O)C(N(C2=O)C(=O)NC(C)C)([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
