3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
4.1921 1.1136 -2.6008 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4838 -1.2430 3.2363 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.0012 0.3719 -1.3362 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1465 -0.8030 1.5769 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3042 1.6692 0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -2.0770 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 -1.2474 -1.4391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 2.2027 -0.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8132 0.5880 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3495 0.9624 -1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5671 -0.7636 2.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 -2.3017 -2.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2637 -2.6673 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7404 4.3226 0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0255 1.1807 0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 0.1133 0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 0.1835 0.6536 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0612 -0.7165 -0.3849 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5831 -0.5512 -0.3285 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9845 0.9279 -0.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8803 1.6282 0.5276 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4807 1.1220 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 0.5048 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8750 -0.3531 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 0.2569 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 -0.2618 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 -2.7511 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 -2.2893 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 0.4658 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4384 -0.5990 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4135 3.5675 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5339 0.1308 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5990 -0.3963 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 -4.1557 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4818 -2.9224 -2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1304 0.6819 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0759 4.0266 -2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3333 0.0789 2.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6734 -0.1889 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -0.4367 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9049 -0.9791 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7476 1.3573 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 2.1978 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 2.1932 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0618 0.6228 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8293 -4.1447 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -4.6929 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 -4.6692 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0525 -2.1905 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1418 -3.7562 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6445 -3.3083 -2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 3.7908 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0571 5.1091 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 3.5497 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0548 -0.9778 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3882 0.1566 3.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 0.6205 3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 32 1 0 0 0 0
4 33 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 19 1 0 0 0 0
7 28 1 0 0 0 0
8 21 1 0 0 0 0
8 31 1 0 0 0 0
9 22 1 0 0 0 0
9 36 1 0 0 0 0
10 23 2 0 0 0 0
11 24 2 0 0 0 0
12 27 2 0 0 0 0
13 28 2 0 0 0 0
14 31 2 0 0 0 0
15 36 2 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 34 1 0 0 0 0
28 35 1 0 0 0 0
29 32 2 0 0 0 0
30 33 2 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
34 46 1 0 0 0 0
34 47 1 0 0 0 0
34 48 1 0 0 0 0
35 49 1 0 0 0 0
35 50 1 0 0 0 0
35 51 1 0 0 0 0
36 38 1 0 0 0 0
37 52 1 0 0 0 0
37 53 1 0 0 0 0
37 54 1 0 0 0 0
38 55 1 0 0 0 0
38 56 1 0 0 0 0
38 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C22H19Cl4NO11/c1-6(28)34-5-10-18(35-7(2)29)19(36-8(3)30)17(22(38-10)37-9(4)31)27-20(32)11-12(21(27)33)14(24)16(26)15(25)13(11)23/h10,17-19,22H,5H2,1-4H3/t10-,17-,18-,19-,22?/m1/s1
4.3 InChlKey
PAJWAARTNUUTKR-XCRQVKOOSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N2C(=O)C3=C(C2=O)C(=C(C(=C3Cl)Cl)Cl)Cl)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C)N2C(=O)C3=C(C2=O)C(=C(C(=C3Cl)Cl)Cl)Cl)OC(=O)C)OC(=O)C
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
