3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
-2.3939 -3.1936 -1.7667 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 2.6861 0.1142 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 3.7004 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6142 3.0855 1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6789 -2.3489 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 -2.9403 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 -1.4991 1.6579 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8463 1.8550 -1.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 -0.0331 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 0.9510 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 1.4442 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 -0.5292 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 -0.6472 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 0.9376 1.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 -0.0608 2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 -1.6209 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 1.3120 -1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 -0.3064 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 0.6849 -2.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4439 0.6152 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 -0.5518 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 0.5979 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -1.7541 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8716 -0.6042 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 -1.7801 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 1.3064 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0143 -0.4408 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -2.0222 2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 2.0554 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1746 -0.7786 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7469 0.9747 -3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 1.8826 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 -0.5257 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 1.5030 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5394 -0.6162 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 -3.6569 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
5 16 2 0 0 0 0
6 25 1 0 0 0 0
6 36 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 20 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-chloro-4-hydroxyphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
4.2 InChl
InChI=1S/C17H11ClN2O4S/c18-12-8-9(4-6-14(12)21)20-25(23,24)15-7-5-13-16-10(15)2-1-3-11(16)17(22)19-13/h1-8,20-21H,(H,19,22)
4.3 InChlKey
FQWAQUPLBBOCSP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)N3)S(=O)(=O)NC4=CC(=C(C=C4)O)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
