3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
2.1767 -0.6303 0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7255 1.1851 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6524 -1.4398 -0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0614 -2.3606 0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8605 -1.7410 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 2.5746 -0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4914 -1.4858 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8072 0.5543 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5780 -0.3692 0.2747 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2273 0.3228 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8215 1.6591 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1210 -0.2322 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 -0.1679 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 0.7820 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 -0.5934 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 -1.0367 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 1.2565 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0735 0.3393 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 1.1801 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6176 1.6548 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7310 -0.9832 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4891 0.3807 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9172 -0.9069 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 -3.2087 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0709 3.2664 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -0.8439 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 0.7446 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1251 1.1065 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8028 1.2431 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 2.3450 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7206 2.2788 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9795 0.4358 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2341 -0.7502 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1845 -0.9721 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8239 0.5001 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5317 -1.0640 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 1.9181 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7635 2.7144 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1288 1.2319 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8915 -1.3700 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 -3.2072 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -4.2274 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 -2.8973 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7163 4.3006 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9686 2.8320 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1210 3.2823 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
7 15 1 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
17 18 2 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methylbutane-2,3-diol
4.2 InChl
InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3
4.3 InChlKey
FGANMDNHTVJAHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O
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
