3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-1.9590 -2.9273 -0.1020 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6748 1.7954 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9986 -1.9871 -0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1891 -0.7194 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3310 1.3392 -0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 -0.4686 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 1.6546 -0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0583 -0.5176 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 2.9292 0.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9138 -1.0696 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 -0.4022 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8078 -0.5592 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 0.5026 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 0.5908 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3019 -0.4436 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3402 0.2032 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 2.8605 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9698 -0.7752 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2085 -1.8163 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5674 1.5256 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1792 -1.9292 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 3.2499 1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4504 -0.8947 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2360 0.3687 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4010 0.0345 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6975 0.4127 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6162 -0.8246 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0028 -2.1325 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 3.7347 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 -0.9128 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0118 -2.1518 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 -1.4105 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 0.2151 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8345 -0.9840 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 0.5993 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2374 1.2665 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9016 0.1465 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 3.7939 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 2.7318 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0780 2.4825 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 -2.9191 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1345 2.4730 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 3.3370 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 4.2000 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3810 1.0901 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9495 -0.5264 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9775 -0.0538 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0023 -0.7969 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0341 0.0136 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0898 -2.2463 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6082 -2.1822 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5758 -2.9794 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 23 2 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 26 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 26 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
4.2 InChl
InChI=1S/C20H24FN3O4/c1-4-27-20(26)14-10-24-12(2)11-28-19-16(24)13(18(14)25)9-15(21)17(19)23-7-5-22(3)6-8-23/h9-10,12H,4-8,11H2,1-3H3
4.3 InChlKey
OEHYGCZCGGEXKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN2C(COC3=C2C(=CC(=C3N4CCN(CC4)C)F)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
