3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-0.1222 1.0447 2.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 3.8139 -1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0503 1.4870 -1.0508 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 2.7126 0.7981 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 0.4649 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -0.3741 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2780 -0.3791 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 1.4070 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 2.7937 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5009 -1.3394 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 -1.1879 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2254 -0.1722 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2290 -0.3440 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6682 -2.1026 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 -1.9567 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3927 -0.9355 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3892 -1.1127 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6140 -1.9007 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6022 -1.9189 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 1.2721 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 3.5144 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7748 -1.5164 1.7413 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7700 -1.2286 -2.0359 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0941 0.5666 -1.8191 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1193 0.2724 1.7987 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8400 -2.8552 1.6940 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8215 -2.5840 -2.1930 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1295 -0.7790 -1.8400 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1284 -1.0821 1.6146 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5227 -2.4953 -0.0930 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5059 -2.5168 -0.3729 H 1 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 5 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 21 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
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
M ISO 8 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2
M ISO 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
5,5-bis(2,3,4,5,6-pentadeuteriophenyl)imidazolidine-2,4-dione
4.2 InChl
InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
4.3 InChlKey
CXOFVDLJLONNDW-LHNTUAQVSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2(C(=O)NC(=O)N2)C3=C(C(=C(C(=C3[2H])[2H])[2H])[2H])[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
