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
-2.2732 -1.6678 -0.9442 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0871 -1.6077 0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 3.4203 -0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 -0.5423 -0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0968 0.4599 0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 -0.1516 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5233 0.1478 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0530 1.2136 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 0.3791 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 -1.1002 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2000 -0.3335 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0262 -0.1436 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 2.2175 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4376 1.7078 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0789 -0.6919 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 1.6245 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5093 0.3681 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1804 -0.7757 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3984 0.6661 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 -1.5247 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4340 -2.5648 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 -1.1010 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3858 1.1253 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 -1.5235 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2367 2.4388 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 2.6776 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7457 -0.5739 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0813 1.0507 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4467 0.8042 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1174 -0.3412 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5154 -0.9172 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4035 -1.7636 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4105 1.0535 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 -2.2964 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 -2.8385 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 -3.1992 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -2.8193 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6778 -0.5427 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5935 -0.5220 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0898 -1.9654 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 12 2 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
10 21 1 0 0 0 0
11 20 2 0 0 0 0
13 14 1 0 0 0 0
14 25 1 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
4.2 InChl
InChI=1S/C17H18N2O2S/c1-9(2)13-8-22-17(19-13)12-7-14(20)11-5-6-15(21-4)10(3)16(11)18-12/h5-9H,1-4H3,(H,18,20)
4.3 InChlKey
LPPRPUJPNUYIKH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1NC(=CC2=O)C3=NC(=CS3)C(C)C)OC
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
