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
-5.4189 4.9365 -0.2230 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3237 1.1968 0.9789 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 -3.2832 0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 -0.3737 -0.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 -1.0115 0.9079 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 0.0794 0.7859 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 -0.0952 0.8526 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7440 -1.3590 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 -2.4681 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 -0.0576 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 -2.2980 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 -0.7286 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9780 1.1761 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0596 -1.5183 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3767 -3.7369 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 -2.7839 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 -3.8908 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 -0.3816 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7790 1.5926 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 1.9093 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5357 2.7579 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6799 3.0745 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 0.2703 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4861 3.4988 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 0.5203 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 0.3714 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8587 0.8817 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6332 0.7329 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8204 0.9879 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 0.1041 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -1.6129 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 -0.6776 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 -4.6155 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5433 -2.9055 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0470 -4.8743 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 1.0220 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2982 1.5865 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4837 -0.1501 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1594 3.0764 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6314 3.6417 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7359 0.4368 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 0.1910 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6047 0.8160 -3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7078 1.2686 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 27 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
28 29 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-chlorophenyl)-2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]acetamide
4.2 InChl
InChI=1S/C22H15Cl2N3O2/c23-15-10-8-14(9-11-15)21-18-6-1-2-7-19(18)22(29)27(26-21)13-20(28)25-17-5-3-4-16(24)12-17/h1-12H,13H2,(H,25,28)
4.3 InChlKey
ASIIOGZHCMSESG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=NN(C2=O)CC(=O)NC3=CC(=CC=C3)Cl)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
