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
7.0608 2.3197 0.5649 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 -1.1102 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 0.5803 -1.6450 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7398 0.2578 -1.2886 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1434 2.3765 1.3611 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 -1.3002 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 -1.6330 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5555 -0.1832 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9086 0.2608 -1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9533 -0.8196 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4522 -2.0898 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 1.0040 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1601 -2.7525 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 -3.1997 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 -3.5304 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4282 -0.2967 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 0.5539 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 2.1395 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 -0.8011 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2807 1.0167 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6314 1.2691 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9163 2.7837 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8226 0.0077 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4040 1.8256 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6750 1.3211 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 0.9395 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4770 -0.5893 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4830 -1.8870 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 -3.0427 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5216 -2.0971 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0440 -3.8087 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 -4.3942 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4065 -0.3242 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 2.5285 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8284 -1.8224 -0.6125 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3027 1.4288 0.6918 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6176 0.9602 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5445 3.6750 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8069 -0.3985 -0.3111 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2743 2.8462 0.9797 H 1 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
M ISO 4 35 2 36 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chloro-2,3,5,6-tetradeuteriophenyl)-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)/i5D,6D,7D,8D
4.3 InChlKey
YCOYDOIWSSHVCK-KDWZCNHSSA-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
[2H]C1=C(C(=C(C(=C1NC2=NN=C(C3=CC=CC=C32)CC4=CC=NC=C4)[2H])[2H])Cl)[2H]
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
