3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-5.1725 3.5054 0.4213 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4785 0.8662 -0.2838 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 -1.1440 0.6757 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 -1.1005 -1.3129 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 -1.8225 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6081 -0.6700 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6730 -2.2632 0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9936 -0.2154 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 -3.3720 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5720 0.4251 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7794 1.3464 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 -1.1036 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 0.0010 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0132 1.5610 -2.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7051 1.8099 1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8599 -2.1963 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5788 -0.0406 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 1.1237 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 -2.1455 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 1.0561 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 2.2065 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0889 2.1724 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 -1.5055 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7744 -2.6771 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 0.1825 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 -1.0583 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 -2.6377 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8752 0.1133 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6884 -1.0656 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 -0.4393 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 -4.2302 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -3.7368 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1252 -3.0270 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 -0.4314 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5959 0.1360 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5597 0.5816 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0969 2.2222 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4362 2.4744 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0792 1.7872 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8536 1.2784 -3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 2.4660 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6692 0.9754 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6060 2.3838 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 -3.0846 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0697 1.2022 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4225 -2.9698 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3825 1.0395 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 3.0672 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 17 2 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
4.2 InChl
InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1
4.3 InChlKey
WHTVZRBIWZFKQO-CQSZACIVSA-N
4.4 Canonical SMILES
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
4.5 lsomeric SMILES
CCN(CC)CCC[C@@H](C)NC1=C2C=CC(=CC2=NC=C1)Cl
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
