3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
5.5783 0.0005 -2.1144 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 2.3346 1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1642 -2.3323 1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2463 0.0000 1.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2470 -0.0002 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6461 1.2259 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 -1.2264 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 0.0000 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5685 -0.0005 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3368 1.2507 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 -1.2508 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2714 2.4355 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 -2.4358 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 -0.0006 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 1.2200 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1146 -1.2200 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5023 2.4290 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 -2.4291 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 -1.2084 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 1.2076 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1253 -1.2079 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 1.2079 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6232 0.0002 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 -0.8762 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 0.8755 2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 3.3922 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8165 -3.3925 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0766 1.2398 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0771 -1.2396 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 3.3671 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 -3.3673 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 -2.1574 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 2.1563 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 -2.1481 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 2.1484 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-fluorophenyl)methyl]benzo[de]isoquinoline-1,3-dione
4.2 InChl
InChI=1S/C19H12FNO2/c20-14-9-7-12(8-10-14)11-21-18(22)15-5-1-3-13-4-2-6-16(17(13)15)19(21)23/h1-10H,11H2
4.3 InChlKey
JVHUQBLLHSIOMR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC4=CC=C(C=C4)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
