3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-5.7452 3.6156 -1.3626 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7766 3.5844 1.3747 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -1.4502 -0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4374 -1.4715 0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 -0.7792 1.1479 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3577 -0.7616 -1.2106 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 -2.6127 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 -2.6346 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7604 -1.1997 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 -1.2136 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 -0.0505 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 -0.0647 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7772 0.1221 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7707 0.1216 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3837 -2.1301 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 -2.1200 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 0.9106 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 0.8776 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4603 1.2639 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 1.2577 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6854 -1.8747 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6516 -1.8522 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 2.0430 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5883 2.0048 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8612 2.2195 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8836 2.1947 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5977 -2.6332 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 -3.5243 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1926 -3.5506 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5756 -2.6584 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9499 -0.7760 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -0.8227 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 -3.0371 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 -3.0241 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 0.8207 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 0.7773 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4872 1.4120 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4781 1.4163 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2240 -2.5657 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1740 -2.5290 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0706 2.7760 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 2.7233 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 13 2 0 0 0 0
5 21 1 0 0 0 0
6 14 2 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 33 1 0 0 0 0
16 22 2 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 24 2 0 0 0 0
18 36 1 0 0 0 0
19 25 2 0 0 0 0
19 37 1 0 0 0 0
20 26 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N'-bis(7-chloroquinolin-4-yl)ethane-1,2-diamine
4.2 InChl
InChI=1S/C20H16Cl2N4/c21-13-1-3-15-17(5-7-23-19(15)11-13)25-9-10-26-18-6-8-24-20-12-14(22)2-4-16(18)20/h1-8,11-12H,9-10H2,(H,23,25)(H,24,26)
4.3 InChlKey
SSXYXSMMVMVYEV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=CN=C2C=C1Cl)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
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
