3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
5.4692 1.9198 0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 0.1389 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -2.1523 0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3201 0.4972 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4756 0.6169 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 -0.4567 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8895 0.0218 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1019 -0.5938 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3828 0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9870 1.0870 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5299 -0.8087 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 -1.9935 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 1.4115 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 -0.1907 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 -2.7128 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7716 2.0029 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 1.2004 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 1.2565 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3553 1.2675 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 -1.0791 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5151 -1.0918 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0162 -0.5958 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 -0.6474 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 1.1487 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8790 1.6881 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8831 1.7641 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9035 -2.5402 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 2.0830 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 -0.8108 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 -3.7979 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8527 3.0866 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4434 -0.0440 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0181 1.2393 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 11 2 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(7-chloroquinolin-4-yl)butane-1,4-diamine
4.2 InChl
InChI=1S/C13H16ClN3/c14-10-3-4-11-12(16-7-2-1-6-15)5-8-17-13(11)9-10/h3-5,8-9H,1-2,6-7,15H2,(H,16,17)
4.3 InChlKey
FIVQKRXTOFYZCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCN
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
