3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-2.7490 0.1376 3.2765 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2448 -0.5041 -2.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6876 -0.2827 0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 -2.2730 -0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 3.7687 1.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 -1.2450 -1.6056 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 0.0279 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3770 -1.7066 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6525 0.5532 -0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0916 -0.8489 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4628 -2.5843 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7482 0.1428 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8165 -3.1081 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 2.0375 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6313 -0.3677 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 0.2953 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1657 -2.8791 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5708 2.9403 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 2.4657 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9169 -0.7493 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 -0.0783 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 -0.5993 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 4.2900 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5801 -0.9833 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 4.6492 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4594 -1.4945 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0078 -1.6040 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 1.0661 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 -0.1285 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 -1.9908 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2825 -1.9620 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 0.4265 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 -0.5960 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0297 -0.5845 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2144 -3.6344 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 -2.4462 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8924 -2.9398 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5535 -4.1636 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3902 0.6788 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8630 -3.6631 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6146 -1.9248 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1020 -2.9202 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1289 2.6274 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7283 1.7989 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5653 5.0373 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3828 -0.9518 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9368 -0.8978 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 5.6891 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4635 -1.7965 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6508 -1.9967 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 46 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 19 1 0 0 0 0
5 25 2 0 0 0 0
6 20 1 0 0 0 0
6 27 2 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 23 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol
4.2 InChl
InChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3
4.3 InChlKey
XAFSFXYJOJWLJD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)C(C2=CN=CC=C2)C3=CC(=C4C=CC=NC4=C3O)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
