3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-0.4096 -0.3138 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9852 1.3961 -1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1109 2.7331 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7104 -1.7155 0.9823 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5975 0.3674 0.0626 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.6972 2.3358 0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 -0.1504 0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2616 0.5108 0.5937 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1506 -0.9540 -0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5928 1.1054 0.2057 N 0 3 0 0 0 0 0 0 0 0 0 0
4.2021 1.2387 -0.2911 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6271 1.6207 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 -1.1792 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 -0.5988 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4278 -0.5900 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 -1.0432 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9768 -2.4531 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 -2.3648 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 -1.3999 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 0.7669 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0177 -0.3387 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2979 0.5304 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1573 -0.8353 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 1.3314 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5221 1.8393 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2222 0.4994 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5655 -3.3442 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 -3.1684 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8081 -2.4667 -0.4195 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0377 1.4239 0.3015 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8901 0.7323 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0162 -1.4895 -0.2600 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2384 2.3988 0.4606 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0199 2.3481 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
3 12 2 0 0 0 0
4 15 2 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 21 2 3 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 29 1 0 0 0 0
20 24 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
M CHG 2 5 -1 10 1
M ISO 4 29 2 30 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-1-[[5-(2,3,5,6-tetradeuterio-4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
4.2 InChl
InChI=1S/C14H10N4O6/c19-12-13(20)17(14(21)16-12)15-7-10-5-6-11(24-10)8-1-3-9(4-2-8)18(22)23/h1-7,13,20H,(H,16,19,21)/i1D,2D,3D,4D
4.3 InChlKey
PGORTQZSSAZLCK-RHQRLBAQSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC=C(O2)C=NN3C(C(=O)NC3=O)O)[N+](=O)[O-]
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C2=CC=C(O2)C=NN3C(C(=O)NC3=O)O)[2H])[2H])[N+](=O)[O-])[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
