3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
2.1410 2.2707 0.0702 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0946 -2.4495 0.6740 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.4786 2.6274 -0.8370 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 0.6934 1.2732 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 2.1374 1.1844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5971 0.0076 2.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6991 -1.0914 -0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8998 1.6541 -0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4062 -0.5569 -0.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4459 0.1438 1.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 -0.1725 0.6535 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7965 0.6372 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5277 0.2723 2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5418 -0.1849 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2664 -0.5512 1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7088 -0.4265 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8332 0.0500 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 0.6267 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1589 -1.7479 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 0.3300 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 -0.9980 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 -2.0658 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8373 -1.3246 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4480 0.9159 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1211 1.0795 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1509 0.1715 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4564 -1.8333 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0671 0.4072 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 -0.9675 -2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5377 0.3453 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4577 0.5465 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5359 1.6959 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 1.3284 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 -0.0974 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8137 -1.2218 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0367 0.2317 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4328 -0.3831 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5164 -1.6194 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 -2.5600 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 -3.0880 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2011 2.1501 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4693 -2.9017 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5512 1.0672 -2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5537 -1.3636 -3.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8601 1.7385 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
4 5 2 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 30 1 0 0 0 0
8 45 1 0 0 0 0
9 30 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
27 42 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-5-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
4.2 InChl
InChI=1S/C19H15Cl3N2O5S/c20-12-2-1-3-13(21)18(12)30(27,28)24-8-6-23(7-9-24)14-4-5-15-11(17(14)22)10-16(29-15)19(25)26/h1-5,10H,6-9H2,(H,25,26)
4.3 InChlKey
XLGQSYUNOIJBNR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=C(C3=C(C=C2)OC(=C3)C(=O)O)Cl)S(=O)(=O)C4=C(C=CC=C4Cl)Cl
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
