3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
2.8215 2.2395 0.1862 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2480 -1.1728 -0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 2.5790 1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 2.8307 -1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4604 0.2706 -0.9513 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 2.4837 1.0634 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 -4.8657 -0.6051 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 0.8448 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 0.4648 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 1.9324 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5757 1.0087 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5150 -0.5009 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 -1.0389 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5013 1.7776 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1951 -0.6578 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3155 2.3163 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9535 0.6676 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8386 0.4805 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 -2.0335 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2401 -0.1027 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4507 -0.3224 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 -1.4889 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4642 -1.7086 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.2919 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8791 -3.7123 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 0.7091 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1190 -0.7737 2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 2.1128 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 3.0555 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 2.4632 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2128 0.4039 -3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 1.7446 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8876 0.1560 -2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9714 -2.2495 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5287 -2.9792 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4487 -1.6523 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7640 0.5012 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9158 0.1100 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 -1.9287 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 -2.3215 1.5578 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 6 1 0 0 0 0
1 18 1 0 0 0 0
2 15 2 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
7 25 3 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C18H15N3O3S/c1-12-9-14-10-15(5-8-17(14)21(2)18(12)22)20-25(23,24)16-6-3-13(11-19)4-7-16/h3-10,20H,1-2H3
4.3 InChlKey
BMVCSXFOQPYKKC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N)N(C1=O)C
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
