3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
2.0967 -1.8655 -1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 2.6500 -0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0573 0.0786 0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 0.3965 -0.6767 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7836 1.0694 -0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9221 -0.3383 -0.6148 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5423 -1.0913 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4664 -0.7281 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2426 0.4164 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4571 1.5026 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0153 -0.7113 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7725 -0.8326 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 0.0954 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 0.0908 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 1.2658 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 -1.0884 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 1.2615 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9794 -1.0928 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7016 0.0823 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6759 -1.1611 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4747 -0.4597 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 -2.1676 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5661 1.6956 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0632 1.4079 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0439 -0.3207 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1359 0.3417 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4753 -1.3157 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5756 -0.8889 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 -1.1378 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8066 0.2190 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2133 -1.4155 2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 0.8219 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 -0.8785 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1334 2.1894 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 -2.0074 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5911 2.1799 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4338 -2.0428 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3616 -1.5087 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7546 -0.9805 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5157 -1.9176 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 10 2 0 0 0 0
3 19 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 10 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-propan-2-ylimidazolidine-2,4-dione
4.2 InChl
InChI=1S/C15H20N2O3/c1-10(2)13-14(18)17(15(19)16-13)9-8-11-4-6-12(20-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,16,19)/t13-/m0/s1
4.3 InChlKey
GLXFUFLIIAXFKS-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C)[C@H]1C(=O)N(C(=O)N1)CCC2=CC=C(C=C2)OC
4.5 lsomeric SMILES
-
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
