3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-1.3665 2.5251 2.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6856 -2.0247 2.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 1.5448 1.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 3.4469 -1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6232 1.7546 -1.8108 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4448 -0.7900 -2.5695 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4217 0.1965 2.2290 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7597 -0.2139 2.0252 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 1.3723 -0.8616 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 1.2231 1.9562 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2020 1.7647 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 1.4292 2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3963 1.1516 -1.3045 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4872 -0.8201 2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 -0.0073 2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 1.5516 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 -0.1974 -2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8340 2.2967 -2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 -0.2117 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0810 -1.3679 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 0.8754 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 -1.4888 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -1.7875 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0033 -2.0293 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4072 0.6855 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 -1.6787 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 -0.5914 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 -2.8685 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 -3.1105 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 -3.5301 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1713 3.0256 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8338 -2.1260 -2.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1945 1.6380 2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 2.8445 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 1.3027 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 1.1388 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 -0.7346 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 0.8623 2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 -0.8756 3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5604 -0.3557 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 -0.1857 -2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 1.4060 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 2.5536 -2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7515 2.0344 -2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 1.8464 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 -2.3445 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 -1.2828 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0415 -1.7100 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8821 -2.6977 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4013 4.1486 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 -3.1940 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3136 -3.6249 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 -4.3711 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 3.7583 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6971 3.3336 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0824 3.0491 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3161 -2.0990 -3.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5774 -2.5066 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9661 -2.7884 -2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 25 1 0 0 0 0
5 31 1 0 0 0 0
6 27 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 28 1 0 0 0 0
23 47 1 0 0 0 0
24 29 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
4.2 InChl
InChI=1S/C23H27N3O6/c1-31-19-9-8-16(11-20(19)32-2)13-26-22(29)18(25-23(26)30)12-21(28)24-17(14-27)10-15-6-4-3-5-7-15/h3-9,11,17-18,27H,10,12-14H2,1-2H3,(H,24,28)(H,25,30)/t17-,18-/m0/s1
4.3 InChlKey
XUAMKDUZLHZIBX-ROUUACIJSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CN2C(=O)[C@@H](NC2=O)CC(=O)N[C@@H](CC3=CC=CC=C3)CO)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
