3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-3.6530 -2.3945 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 0.6667 -1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3579 2.2437 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 -1.6118 -0.9405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -1.4796 -0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3774 0.9458 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 -0.3325 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 1.0371 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4808 -0.1498 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5544 -0.3939 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 -1.3397 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3394 0.7571 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 2.1024 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 2.0074 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8248 -0.5078 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 -1.8807 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5799 1.1972 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 0.4508 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 -0.2271 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9647 2.4541 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 -2.2500 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8150 -0.9159 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0121 -0.3789 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 3.0925 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 2.9143 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6621 0.1419 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6669 -2.6047 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 2.2470 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1428 1.1724 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3463 0.4834 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8518 3.5117 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 1.8604 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0337 2.2331 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 -1.5992 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 -3.1540 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 -2.5387 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1467 -0.7861 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7244 -1.9910 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5979 -0.5141 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 -1.4404 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0541 0.1072 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 0.0486 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 30 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,8-dimethoxy-7-(3-methylbut-2-enoxy)furo[2,3-b]quinoline
4.2 InChl
InChI=1S/C18H19NO4/c1-11(2)7-9-22-14-6-5-12-15(17(14)21-4)19-18-13(8-10-23-18)16(12)20-3/h5-8,10H,9H2,1-4H3
4.3 InChlKey
HEMHXTACMCBNFZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)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
