3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
2.7329 -0.0368 -0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4481 0.6600 -0.9754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 2.6984 -0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2822 -0.2086 -0.7241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 -1.3705 0.1204 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 -1.3328 -0.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8876 -0.8675 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 -2.2102 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 0.0814 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6770 -0.2006 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4750 -0.4216 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 1.4452 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 0.4575 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2563 1.8303 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 2.3242 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2430 -1.7145 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 -1.3423 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0416 -1.7315 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 -2.1456 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9178 4.0856 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0216 -1.8508 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 -0.3735 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 -1.7332 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 -2.5583 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 -3.0731 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7689 0.5050 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9721 -1.6313 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6143 -1.4937 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0175 1.8418 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 3.3768 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2912 -2.6969 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 -0.9857 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3812 -2.1018 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2382 -1.3582 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0326 -0.7404 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5831 -2.4289 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5391 -3.1500 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 -1.4505 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0382 -2.1521 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 4.3080 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 4.4482 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 4.6284 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 10 2 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 27 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 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one
4.2 InChl
InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m0/s1
4.3 InChlKey
PDMUULPVBYQBBK-LBPRGKRZSA-N
4.4 Canonical SMILES
CCCCOC1=C(C=CC(=C1)C[C@H]2CNC(=O)N2)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
