3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-4.8249 3.4256 0.4615 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 -1.0628 0.5816 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8791 1.0918 -0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 -1.1476 -1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 -2.1527 0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6188 -1.6651 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0720 -0.5013 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4558 -0.0003 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 -3.2721 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 -1.0648 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9014 0.0115 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2013 1.5717 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3694 -2.1736 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 -0.0729 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 1.1486 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 -2.1652 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 0.9966 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6580 2.7017 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 2.2036 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 2.1273 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2570 -2.5293 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 -2.4974 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 -1.3426 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0894 -0.8309 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 0.3300 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4248 0.3359 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1709 -0.8292 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 -0.3489 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 -4.1082 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 -3.6699 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 -2.9234 2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2062 1.8561 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1968 1.9270 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9310 0.7563 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7451 -3.0430 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 1.2598 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9448 -3.0032 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 0.9469 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7065 2.3805 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9786 3.5585 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6562 3.0414 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 3.0759 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 14 2 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine
4.2 InChl
InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)
4.3 InChlKey
MCYUUUTUAAGOOT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNCCCC(C)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
