3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
4.9726 -0.9700 -1.3948 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6239 -0.0889 0.2539 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 -0.4482 2.5911 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2015 1.7518 0.9069 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8509 1.6112 -1.3573 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 -0.6849 1.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8418 -1.2089 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 -0.8749 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5854 -2.1667 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 -0.4204 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 -2.4804 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 -2.9600 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6157 0.5746 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 -0.5684 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -2.6247 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 -1.8172 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9147 0.3332 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4258 0.5056 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0371 -0.0439 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 1.5810 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1206 0.8270 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9591 2.4520 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 2.8576 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0816 2.0748 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4368 2.7885 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 -1.4563 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7343 0.5720 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 -3.1111 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 -3.9569 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 -3.6134 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8937 -2.1719 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 -1.3206 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 -0.1963 2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 -1.0098 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 1.8915 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9941 0.5341 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9293 3.4234 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 3.8038 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9251 2.7530 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7780 3.6774 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 13 2 0 0 0 0
4 23 1 0 0 0 0
5 18 2 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-chloropyrazin-2-yl)-(2-phenylquinolin-7-yl)methanamine
4.2 InChl
InChI=1S/C20H15ClN4/c21-20-19(23-10-11-24-20)18(22)15-7-6-14-8-9-16(25-17(14)12-15)13-4-2-1-3-5-13/h1-12,18H,22H2
4.3 InChlKey
VVBJXQJIAVQARJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)C(C4=NC=CN=C4Cl)N)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
