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
4.5180 1.0921 1.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 -2.3668 -1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5306 -1.4307 0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 3.0224 -0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2868 -0.3572 -0.4722 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 0.9393 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 1.2322 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0974 1.7933 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -0.1121 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 0.4314 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 -0.3311 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 1.4139 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 0.1479 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4107 0.6178 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2721 -1.1273 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4130 -0.6529 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2643 1.4924 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 0.9517 -1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6877 -0.9213 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9712 -1.4432 1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7234 -1.1335 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4606 1.8135 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 -2.7749 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6468 -2.2968 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 0.2287 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 -0.6521 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 2.4001 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 2.1135 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1797 1.1701 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0728 -1.1496 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 -2.0706 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7337 -1.5130 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2880 2.1185 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 2.7106 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8568 1.1807 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 -3.7850 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 -2.1401 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2219 -2.8434 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 -1.7192 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8201 -3.0139 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5861 -2.8494 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 8 2 0 0 0 0
5 13 1 0 0 0 0
5 21 2 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 17 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 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
quinolin-6-yl-(3,4,5-trimethoxyphenyl)methanone
4.2 InChl
InChI=1S/C19H17NO4/c1-22-16-10-14(11-17(23-2)19(16)24-3)18(21)13-6-7-15-12(9-13)5-4-8-20-15/h4-11H,1-3H3
4.3 InChlKey
GSGXITQZCMSYKF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)C2=CC3=C(C=C2)N=CC=C3
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
