3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
6.4826 -3.0002 -0.5588 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 0.9390 0.5350 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 -0.3861 0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1971 -0.3006 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5517 -3.5610 0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2768 2.0001 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1106 2.0884 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 0.7378 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3218 0.5294 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 0.9068 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 3.1647 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7557 -0.9162 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 3.3409 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3808 4.4039 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 4.4918 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 0.0049 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1182 -1.4055 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7807 -1.7141 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3640 -0.0252 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 -0.9004 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5083 -2.7335 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1858 -3.0284 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3730 -0.9532 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0941 -1.8285 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 -1.8549 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 0.8976 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 1.1235 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0944 3.1390 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 3.4553 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 1.6899 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9591 5.3012 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4919 5.4574 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1025 -0.7918 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4974 -1.3454 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 0.6709 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2099 -0.8920 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8052 -3.1809 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2272 -3.7094 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2586 -0.9624 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 -2.5235 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
2 30 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 10 2 0 0 0 0
5 21 2 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
4.2 InChl
InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
4.3 InChlKey
YCOYDOIWSSHVCK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4
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
