3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-1.0591 2.8951 0.2699 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 -1.7272 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9927 2.5658 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0018 0.3180 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6194 -1.2499 -0.2025 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8386 0.0077 0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8541 0.9388 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6545 0.0258 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6266 0.5768 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 -2.6109 -0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1642 0.1616 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 -0.7226 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6760 -0.2061 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 -0.4602 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 -2.6101 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 1.1283 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 1.8904 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1850 2.1722 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9769 -3.1444 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 -0.9542 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 -0.6888 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5642 1.4232 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4922 0.2705 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 0.9526 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0723 1.9779 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 0.9646 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -0.5923 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7508 -3.2702 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 0.7098 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9582 -0.8196 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 -1.7319 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 -0.8359 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8267 -2.3230 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 -3.6148 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5098 3.2034 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 -4.1612 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 -3.1757 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 -2.5196 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6066 -1.8263 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6338 -0.7714 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9867 -1.6968 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7757 -0.1252 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5600 0.4471 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 22 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 15 1 0 0 0 0
10 19 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
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
4.2 InChl
InChI=1S/C17H20FN3O2/c1-11-10-23-17-15-12(14(22)3-4-21(11)15)9-13(18)16(17)20-7-5-19(2)6-8-20/h3-4,9,11H,5-8,10H2,1-2H3/t11-/m0/s1
4.3 InChlKey
XTLCAWXSWVQNHK-NSHDSACASA-N
4.4 Canonical SMILES
CC1COC2=C3N1C=CC(=O)C3=CC(=C2N4CCN(CC4)C)F
4.5 lsomeric SMILES
C[C@H]1COC2=C3N1C=CC(=O)C3=CC(=C2N4CCN(CC4)C)F
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
