3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-2.3385 -0.4360 2.9162 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -3.2036 0.5895 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 2.1042 3.8630 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9826 -5.1353 -1.3896 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 -0.5333 -1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 -0.5825 0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 1.7633 -2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1267 2.0112 0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9049 -1.6087 0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 1.0519 1.6743 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3444 -0.5567 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 0.0984 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1366 -1.5597 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 0.0230 2.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3207 -2.8230 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 -2.7610 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7512 -0.1139 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0176 1.0147 2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0713 -0.3965 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1930 -3.5602 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 0.1448 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7089 0.9170 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8622 1.0694 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 2.0772 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9723 -0.5563 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8117 1.0055 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 1.2929 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 3.3258 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3441 -0.3327 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4533 2.2541 -2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9748 0.5917 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9923 3.4142 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 1.6897 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 -3.0292 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 -1.2769 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3870 0.1204 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7316 2.0115 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3012 4.2379 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9209 -0.8776 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 2.3229 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0428 0.7658 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 4.3862 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 1.5192 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3893 2.9133 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 18 1 0 0 0 0
4 20 1 0 0 0 0
5 17 2 0 0 0 0
6 19 2 0 0 0 0
7 23 1 0 0 0 0
7 43 1 0 0 0 0
8 24 1 0 0 0 0
8 44 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
25 35 1 0 0 0 0
26 30 1 0 0 0 0
26 36 1 0 0 0 0
27 31 1 0 0 0 0
27 37 1 0 0 0 0
28 32 1 0 0 0 0
28 38 1 0 0 0 0
29 31 2 0 0 0 0
29 39 1 0 0 0 0
30 32 2 0 0 0 0
30 40 1 0 0 0 0
31 41 1 0 0 0 0
32 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4,5-dichloro-1-[4,5-dichloro-2-(2-hydroxybenzoyl)-1H-pyrrol-3-yl]pyrrol-2-yl]-(2-hydroxyphenyl)methanone
4.2 InChl
InChI=1S/C22H12Cl4N2O4/c23-12-9-13(19(31)10-5-1-3-7-14(10)29)28(22(12)26)18-16(24)21(25)27-17(18)20(32)11-6-2-4-8-15(11)30/h1-9,27,29-30H
4.3 InChlKey
QYPJBTMRYKRTFG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(N2C3=C(NC(=C3Cl)Cl)C(=O)C4=CC=CC=C4O)Cl)Cl)O
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
