3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
-0.7701 4.3468 -1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 -3.4236 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5955 2.4739 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3761 0.3024 -0.1708 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 -1.3033 -1.6218 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3976 -0.2195 -0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8256 -1.3265 0.3477 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 -0.2054 3.0624 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4020 1.2931 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9910 2.7355 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9864 0.0531 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6107 1.5227 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5948 3.3376 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 -0.7801 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 3.0253 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 -1.2496 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5674 2.2255 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8881 1.9284 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 1.0698 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 3.5281 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1682 -0.1772 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4371 2.4312 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6653 3.2308 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -2.3254 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -1.2782 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1351 -2.3478 -1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 -2.4076 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9184 -2.8908 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 -1.2241 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 -0.6732 2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 -2.4420 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8137 -3.4903 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0286 -2.3046 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 -3.4349 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9156 1.4891 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3485 1.1212 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0816 3.6180 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 2.9517 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 -0.7933 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 -0.2025 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1711 1.3947 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6857 1.6992 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 1.8536 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 0.7979 -2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5950 1.6409 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 4.1520 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4665 2.2177 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0931 3.6235 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4393 -2.7348 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1642 -2.7525 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5764 -3.7299 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 -0.3903 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1571 -4.3796 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7974 -1.2898 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0024 -2.2715 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 -4.2739 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 31 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 14 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 21 2 0 0 0 0
7 31 1 0 0 0 0
7 54 1 0 0 0 0
8 30 3 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 24 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 32 2 0 0 0 0
28 51 1 0 0 0 0
29 33 1 0 0 0 0
29 52 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
33 34 2 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
4.2 InChl
InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)
4.3 InChlKey
ZDDPBFWHZOJFHF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=C(C=CC=N2)C#N)C(=O)C3=CC=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54
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
