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
5.6865 1.6202 1.4891 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 1.1166 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 -1.8990 0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3431 0.6111 -2.1920 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3561 -1.5882 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -1.0080 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1696 -2.5616 -0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7816 0.0041 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4510 -3.7668 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2352 1.7991 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5529 2.0603 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8066 -1.0680 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9736 -0.4264 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 2.9196 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8132 1.3723 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 -0.8402 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 0.4068 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 -0.6173 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2278 -0.0082 -2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8547 1.0249 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5346 0.0133 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 0.8352 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1680 -0.7804 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 -2.1112 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 -0.6068 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 -1.8198 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 -2.9675 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 -0.5438 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0056 0.3494 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 -1.9839 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6502 -4.5083 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 -4.2531 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 -3.5055 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 2.1950 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3726 1.1280 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7567 2.5538 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3335 2.8414 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 2.5869 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 3.7965 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 3.2570 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 0.7465 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2926 0.7651 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5486 2.1285 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4262 -1.2833 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 -1.2511 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 0.1916 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 1.6716 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8419 -0.1462 2.7874 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
(4S)-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-/m0/s1
4.3 InChlKey
WHTVZRBIWZFKQO-AWEZNQCLSA-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
