3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
5.1471 -1.7215 -0.5210 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0313 0.5621 1.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 1.0954 -2.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 0.4083 -0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 -2.2084 1.4309 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 -0.2378 -0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 -2.9067 1.6573 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1047 -1.0137 -0.6539 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6670 -1.3526 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2397 1.0265 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5728 1.2926 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4841 2.4453 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 2.6062 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6251 -1.8350 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 -0.6511 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 -2.3597 -1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 -0.9333 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 -1.9570 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9284 -2.6627 -2.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5302 3.5107 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 3.8408 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9548 -2.1778 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3220 -2.2415 -1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 4.7718 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 4.9353 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 -0.5434 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3402 -1.5266 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 0.2461 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1775 -2.9372 2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5070 -3.2801 2.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9179 -0.3769 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9983 1.6314 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8825 0.3855 1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9628 2.3940 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9049 1.7710 1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 -1.2751 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1866 0.1300 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 -2.9175 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 -3.4534 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3734 3.3853 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1011 3.9666 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5790 -3.0214 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 5.6402 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1938 5.9274 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3765 -1.7452 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4447 -3.2373 3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 -3.8656 3.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9147 -1.4550 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 2.1349 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6153 -0.0992 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9808 3.4727 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6557 2.3648 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 14 2 0 0 0 0
5 29 1 0 0 0 0
6 17 1 0 0 0 0
6 26 2 0 0 0 0
7 22 2 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 13 1 0 0 0 0
12 20 2 0 0 0 0
13 21 2 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 45 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 30 2 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
31 33 1 0 0 0 0
31 48 1 0 0 0 0
32 34 2 0 0 0 0
32 49 1 0 0 0 0
33 35 2 0 0 0 0
33 50 1 0 0 0 0
34 35 1 0 0 0 0
34 51 1 0 0 0 0
35 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3-chloropyrazin-2-yl)-(2-phenylquinolin-7-yl)methyl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C28H17ClN4O2/c29-26-24(30-14-15-31-26)25(33-27(34)20-8-4-5-9-21(20)28(33)35)19-11-10-18-12-13-22(32-23(18)16-19)17-6-2-1-3-7-17/h1-16,25H
4.3 InChlKey
NJURFYFVLMVDIE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)C(C4=NC=CN=C4Cl)N5C(=O)C6=CC=CC=C6C5=O)C=C2
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
