3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
3.0929 0.6538 3.9012 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8748 -2.9870 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 -2.3229 -2.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4871 -1.6547 -1.1475 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9496 -0.4338 -1.4264 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4170 -2.0209 -0.1281 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0925 -2.7115 -2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 0.4897 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 -0.7529 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2378 0.5822 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 -1.8962 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 -3.4435 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 1.8766 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3696 1.5702 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5182 -0.9189 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 -2.5369 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2090 1.4041 2.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7854 0.1629 2.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 2.2435 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 2.7160 -1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 -1.1445 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 3.4665 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 3.9388 -2.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4797 4.3141 -1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2672 -0.7336 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 -0.7151 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2224 0.1312 2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 0.1498 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2830 0.5729 1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 -3.4274 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9237 -2.2695 -3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0477 -3.9622 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 -4.2212 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 2.5512 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 -1.8803 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4131 2.2449 3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4377 0.0364 3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 1.5975 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2959 2.4323 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6738 -2.2879 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 3.7593 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 4.5990 -2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9174 5.2666 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4377 -1.0785 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -0.9957 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2144 0.4952 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0343 1.2474 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 11 2 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 10 2 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 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 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 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 25 2 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-chlorophenyl)-3-(1-oxo-4-phenylphthalazin-2-yl)propanamide
4.2 InChl
InChI=1S/C23H18ClN3O2/c24-17-9-6-10-18(15-17)25-21(28)13-14-27-23(29)20-12-5-4-11-19(20)22(26-27)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,25,28)
4.3 InChlKey
BOYHFRMRSLOWLL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CCC(=O)NC4=CC(=CC=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
