3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 0 0 0 0 0 0999 V2000
0.4877 -1.3088 0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0510 1.4134 0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4795 -1.5488 -0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9660 -0.7506 -0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3265 1.1106 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5500 2.3950 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5775 -0.7051 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0607 -1.0827 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6389 -1.8998 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9991 0.1212 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -1.4705 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4634 -0.3051 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 -2.6600 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4017 0.8996 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 -2.2507 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8551 0.4834 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 -0.3908 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8029 0.0976 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 1.4776 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 0.9746 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 -0.8350 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2210 1.9061 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1921 -0.3585 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2160 0.6945 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 1.9752 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 2.6389 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6191 0.4028 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 2.6118 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3199 -1.1725 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5470 -2.4635 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3702 0.0362 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3659 -0.2187 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2798 -1.7893 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2598 -1.6095 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8299 -2.3682 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 -2.6525 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7571 0.8442 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8409 0.6249 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9764 -1.0162 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 -0.7031 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6107 -0.8284 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7122 -1.0134 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4212 -3.4266 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4428 -3.1050 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1455 1.6177 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2771 1.4131 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5379 -1.8347 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1349 -3.1345 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5085 1.3598 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0194 -0.0032 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1535 -0.2125 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 -1.8992 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0326 2.9761 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3551 3.3871 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5012 2.8043 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1937 3.4720 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9705 2.7848 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 3.5501 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 1.7870 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 2.4481 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0002 -0.3990 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5032 -1.3327 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8603 -3.2413 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3501 -2.3232 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5745 -2.8159 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 23 2 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 27 2 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate
4.2 InChl
InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
4.3 InChlKey
JHAYEQICABJSTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCOC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OCC)OCC
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
