3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-5.3770 4.9577 -0.2352 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.0273 1.3570 -1.3668 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1568 -3.3111 0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8252 -0.3608 -0.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 -1.0492 0.9630 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0111 0.0486 0.8357 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3310 -0.1462 1.1243 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7307 -1.3522 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 -2.4677 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1827 -0.0674 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 -2.3208 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 -0.7900 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9725 1.1733 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 -1.4909 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3560 -3.7216 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 -2.7417 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 -3.8545 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1006 -0.4098 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 1.5568 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8531 1.9470 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 2.7297 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 3.1200 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5342 0.2382 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4573 3.5113 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6669 0.4582 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5531 0.3872 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8524 0.8384 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7387 0.7673 -1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8884 0.9928 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 0.0187 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4208 -1.6931 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6958 -0.6450 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7278 -4.6048 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4686 -2.8471 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9878 -4.8265 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9220 0.9547 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1858 1.6502 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 -0.2359 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2373 3.0221 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4988 3.7189 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6498 0.3409 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 0.2320 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7478 1.0141 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7684 0.8880 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 29 1 0 0 0 0
3 11 2 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 10 2 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 29 2 0 0 0 0
27 43 1 0 0 0 0
28 29 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(4-fluorophenyl)acetamide
4.2 InChl
InChI=1S/C22H15ClFN3O2/c23-15-7-5-14(6-8-15)21-18-3-1-2-4-19(18)22(29)27(26-21)13-20(28)25-17-11-9-16(24)10-12-17/h1-12H,13H2,(H,25,28)
4.3 InChlKey
CNKWORVOISAAPU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)F)C4=CC=C(C=C4)Cl
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
