3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-1.7192 2.8857 0.3328 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 -1.7563 -0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3270 2.4023 0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5970 1.3572 -0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9639 -0.7085 0.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 0.3388 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5798 0.1029 0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 -1.3589 -0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 -2.6747 -0.2209 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.5550 1.0006 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 0.0413 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8832 0.2618 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7445 -0.6672 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3528 0.5602 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4558 -0.4954 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9245 -0.2737 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 1.0373 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8683 1.8580 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8707 -0.5557 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 -2.6503 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 2.1028 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 -1.1221 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8686 1.2751 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 0.0861 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2307 -3.2164 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2163 0.1693 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7488 2.0401 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0270 1.0178 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7881 -0.6055 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 0.9750 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5036 0.8396 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6971 -0.7165 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 -1.6749 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2613 -0.7844 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1288 -2.3960 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4288 -3.6552 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4063 -0.6416 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7649 -1.5592 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5077 0.0375 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 3.1228 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -2.0253 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 -3.2654 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 -4.2434 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5765 -2.6278 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5731 1.4508 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 23 2 0 0 0 0
4 26 1 0 0 0 0
4 45 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 14 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
24 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
4.2 InChl
InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)
4.3 InChlKey
BPFYOAJNDMUVBL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F
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
