3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
6.5050 -1.1438 -1.6035 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -0.3608 1.7670 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5648 -1.2614 -0.8389 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 0.6277 2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -1.2889 2.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 4.3506 0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7937 3.0515 -1.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 0.3715 0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 -3.6847 -1.1427 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 1.5922 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5462 -0.1632 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 2.4112 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 0.7546 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 1.8570 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1187 3.7632 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8883 -1.3878 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 -1.3766 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3574 0.4484 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 4.5869 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 -0.8301 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3940 -1.6585 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5951 -2.7247 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9846 -0.7615 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0105 -1.6542 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -3.0009 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 -3.5394 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6640 3.8936 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7366 -2.8719 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0959 2.6648 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9479 1.8359 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3605 2.7430 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 4.3630 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 3.5780 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7256 -2.1121 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 1.1489 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3371 5.5383 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3804 4.8050 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3503 0.2066 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8844 -2.6000 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 -3.1611 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 -4.5822 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6253 -3.1983 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 3.9158 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
6 27 1 0 0 0 0
6 43 1 0 0 0 0
7 27 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 25 1 0 0 0 0
9 28 2 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 23 2 0 0 0 0
18 35 1 0 0 0 0
19 27 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 41 1 0 0 0 0
28 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
4.2 InChl
InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
4.3 InChlKey
OQDQIFQRNZIEEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1S(=O)(=O)N3C4=C(C=C(C=C4)Cl)C=C3CCCC(=O)O)SC=N2
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
