3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
2.9244 -2.4388 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4317 -2.0887 -0.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3578 -0.2701 0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2546 1.2873 -0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0530 -1.5301 0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6870 2.7804 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2480 -3.3551 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 1.6230 -0.1625 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 0.6572 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 -0.7282 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8571 1.6680 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 2.1151 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 -1.9933 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2753 -2.4031 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 1.8502 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 2.2828 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0964 -2.3892 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 -2.7858 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 1.4443 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 0.8660 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 -1.3334 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 -0.5444 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 -1.2196 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5335 3.0793 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8446 0.9701 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 -0.3530 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 3.6754 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3996 -0.8664 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 2.5979 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6708 0.8971 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2921 1.6487 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 3.0983 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 -2.8479 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 -1.2039 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 -1.8924 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 -3.3072 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 0.8812 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 2.2367 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4029 2.9892 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 1.3270 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7042 -1.4986 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4760 -2.8307 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 -3.5206 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3496 -1.9074 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 2.5219 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 -2.4170 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6997 2.8718 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2345 -3.5901 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4182 3.4700 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6949 3.4349 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6856 1.6555 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6436 3.3447 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 3.3899 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4895 4.7682 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3367 -2.4670 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 28 1 0 0 0 0
2 55 1 0 0 0 0
3 28 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 47 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 48 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-4-oxo-6,7-di(piperazin-1-yl)quinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C20H27N5O3/c1-2-23-13-15(20(27)28)19(26)14-11-17(24-7-3-21-4-8-24)18(12-16(14)23)25-9-5-22-6-10-25/h11-13,21-22H,2-10H2,1H3,(H,27,28)
4.3 InChlKey
NEULWVYSUPNEKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)N4CCNCC4)C(=O)O
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
