3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-0.8000 -0.3702 2.2977 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 -2.8005 -2.5899 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 0.5022 -0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0026 1.1884 0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 2.1840 -0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9835 3.1465 1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 -0.5851 -0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1855 0.0934 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8495 1.9251 -0.1931 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0746 2.1478 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 2.4360 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6318 -0.3083 -1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3200 -1.0666 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 2.2522 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7482 2.5933 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8689 1.3535 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6484 -0.0092 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1197 1.9054 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 -0.8203 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1502 1.0944 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 -1.6802 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9298 -0.2684 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3777 -1.6851 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3430 -2.7606 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 -2.7706 1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 -3.8460 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 -3.8510 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9862 2.3389 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4832 3.1580 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 1.9200 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 3.5132 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 1.9142 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6830 -0.6146 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0149 -1.1221 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5350 0.5363 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6991 -1.9162 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3611 -1.3939 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9878 -0.7663 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2961 1.8041 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 3.2028 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3068 2.9657 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 -0.2571 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5319 -1.8857 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1242 1.5240 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 -0.8999 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -2.7901 2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6251 -4.6958 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 -4.6959 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 15 2 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
7 42 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
4.2 InChl
InChI=1S/C20H21Cl2NO4/c1-20(2)26-12-14(27-20)11-25-18(24)10-13-6-3-4-9-17(13)23-19-15(21)7-5-8-16(19)22/h3-9,14,23H,10-12H2,1-2H3
4.3 InChlKey
XZONMVSXZFRLIF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(OCC(O1)COC(=O)CC2=CC=CC=C2NC3=C(C=CC=C3Cl)Cl)C
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
