3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
4.9964 2.3980 0.2536 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 -0.4131 0.5609 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0872 2.5842 -1.3353 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -1.8191 -0.9982 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 -1.1966 0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6089 -0.2868 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7329 0.7488 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 -2.2450 1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 -0.8524 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9961 1.5927 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -0.0721 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 -0.5966 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1169 -2.1225 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 1.2080 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 -2.5502 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5667 0.1891 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3748 1.9721 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5532 1.4616 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5060 -1.6910 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5572 0.2355 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 -0.9039 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8537 1.4045 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7557 0.2338 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1909 0.4321 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4815 -2.9307 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 -2.8513 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 -1.7715 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8871 0.9563 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9869 2.1074 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 -2.7955 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 1.6541 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0836 2.1153 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2573 3.1762 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4266 -3.5253 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 -0.2015 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 2.9606 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 24 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 12 2 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 7 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 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-(7-chloroquinolin-4-yl)pentane-1,4-diamine
4.2 InChl
InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)
4.3 InChlKey
GYEDIFVVTRKXHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCCN)NC1=C2C=CC(=CC2=NC=C1)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
