3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-2.1405 -3.3526 -1.7886 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 3.4964 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4813 -2.5300 1.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 1.3476 -1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3522 -0.5839 -0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1028 -1.3107 0.5434 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -0.5839 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0366 2.2194 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7703 1.2452 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 1.7317 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7307 -0.1771 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 0.3022 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 -1.7638 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 -2.1344 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 4.5299 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 -1.6939 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8820 -2.0425 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1648 -2.9238 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -1.5705 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 -2.8321 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9796 -0.7459 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 -3.2727 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 0.6552 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6177 1.3846 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 1.2561 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 0.7308 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 2.7169 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2011 2.5865 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 3.3152 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6038 2.2837 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8079 1.5707 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3096 1.2712 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 1.7845 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 2.3808 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2037 -0.8625 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2883 -0.2423 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1293 0.2552 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 -0.0317 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6855 -1.0916 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8204 5.4872 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5038 4.5221 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 4.4575 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 -1.0099 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 -2.4479 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2051 -3.1213 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 -3.8888 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 0.7479 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1217 3.3010 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 -1.0897 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2619 3.0590 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9788 4.3504 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 26 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 21 2 0 0 0 0
7 26 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
4.2 InChl
InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)
4.3 InChlKey
HYNBNUYQTQIHJK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)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
