3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
5.1067 0.5377 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 1.9666 -0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 -3.4353 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0211 -3.2193 -0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 -1.5039 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5964 -2.9729 0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 1.9532 -1.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5914 1.2803 0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2145 1.0315 0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 0.0496 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7146 0.6872 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 -1.3295 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 0.2036 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -1.1427 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2388 0.8371 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 2.1715 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 -1.9977 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8824 -0.0618 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5685 -2.0819 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 2.9003 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 -1.7738 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4786 0.4252 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8094 -1.4447 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 -0.9023 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 2.4698 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 4.4081 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 1.2543 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 -0.3102 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9010 2.4242 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 2.5795 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2581 2.5619 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 2.6668 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6770 -2.0850 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0246 3.0348 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 2.8531 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 2.6828 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 4.7868 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 4.9033 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6998 4.6888 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6522 -3.7573 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7695 -2.4641 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1284 0.3328 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2429 -0.8100 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3403 -1.0145 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 2.5226 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 28 1 0 0 0 0
2 15 2 0 0 0 0
3 19 1 0 0 0 0
3 40 1 0 0 0 0
4 17 2 0 0 0 0
5 24 1 0 0 0 0
5 41 1 0 0 0 0
6 21 2 0 0 0 0
7 27 1 0 0 0 0
7 45 1 0 0 0 0
8 27 2 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
18 23 1 0 0 0 0
19 23 2 0 0 0 0
20 26 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 24 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6-dihydroxy-8-methoxy-1-methyl-4,5,10-trioxo-9-propylbenzo[g]quinoline-2-carboxylic acid
4.2 InChl
InChI=1S/C19H17NO8/c1-4-5-7-9(28-3)6-8(21)11-10(7)16(23)13-12(15(11)22)17(24)18(25)14(19(26)27)20(13)2/h6,21,25H,4-5H2,1-3H3,(H,26,27)
4.3 InChlKey
JUKGMPDSPSBNIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=O)C(=C(N3C)C(=O)O)O)O)OC
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
