3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
6.1661 1.0530 0.1539 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2171 2.7688 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3450 2.3550 0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9383 -0.0877 0.6079 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4981 0.6715 0.2123 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -1.9101 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3903 1.2263 -1.5389 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5965 -1.4389 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 -1.2578 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 -0.3616 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6125 -0.9093 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8739 -0.6466 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0918 -0.7233 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 -1.1524 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 -1.1886 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 -0.9782 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 -1.0144 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0720 -2.7421 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 0.9695 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7637 0.4242 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3170 1.7476 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9550 2.0210 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 -2.9217 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6931 4.0957 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 -1.4011 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 -0.9977 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0450 -1.2035 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 -1.2678 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 -0.8971 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4136 -0.9600 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4095 -3.6017 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 1.2230 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8351 0.2300 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 3.0213 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8522 1.3959 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8701 -3.9177 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9655 2.0459 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3549 0.3735 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 4.2875 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 4.3150 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5474 4.7806 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 12 2 0 0 0 0
6 23 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 18 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 20 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 23 2 0 0 0 0
18 31 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
22 34 1 0 0 0 0
23 36 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-4-[4-[(sulfamoylamino)methyl]phenyl]quinoline
4.2 InChl
InChI=1S/C17H17N3O3S/c1-23-14-6-7-16-15(8-9-19-17(16)10-14)13-4-2-12(3-5-13)11-20-24(18,21)22/h2-10,20H,11H2,1H3,(H2,18,21,22)
4.3 InChlKey
UEJMNZDIQDULLP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=NC=CC(=C2C=C1)C3=CC=C(C=C3)CNS(=O)(=O)N
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
