3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
3.1335 -2.8397 -0.2454 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5577 4.4257 0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 0.9739 -1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1237 -0.1387 0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0521 0.2124 -1.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5588 0.4574 -0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 2.6604 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 3.2994 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5905 3.6197 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 1.2015 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 0.6934 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -0.6670 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4045 -0.8625 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 -1.4746 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 1.5790 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 -1.2349 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5163 -1.6653 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 -2.8553 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 2.2154 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8623 3.1053 -0.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3932 -3.0380 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1382 -3.6341 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1354 -1.7123 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 -1.2994 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1175 2.6223 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1495 -2.2544 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 -1.8415 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8995 -2.3191 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8038 1.4539 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0353 0.9099 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0958 0.2935 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2275 -0.7322 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2729 -1.1544 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 3.0410 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4177 4.0664 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 2.7299 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3714 3.2346 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 4.5993 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7607 1.6936 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5105 -1.2222 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 -3.3626 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 2.0987 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 3.1718 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2795 -3.6380 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0389 -4.7007 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 -1.6687 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 -0.9314 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8889 2.3288 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8436 3.4432 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 -2.6254 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 -1.8918 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 4.3994 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6969 0.1648 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5107 1.7417 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 -0.0026 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8791 -1.6071 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1329 -1.6133 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8521 -1.8706 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6178 -0.2926 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 20 1 0 0 0 0
2 52 1 0 0 0 0
3 29 2 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 31 2 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 39 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
24 27 2 0 0 0 0
24 47 1 0 0 0 0
25 29 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
4.2 InChl
InChI=1S/C27H26FNO4/c1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18/h3-6,9-14,18,20,30H,2,7-8,15-16H2,1H3/b14-13+/t20-/m1/s1
4.3 InChlKey
DPBQVLWVWXLRGW-FBRRREGBSA-N
4.4 Canonical SMILES
CCOC(=O)CC(=O)CC(C=CC1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=C(C=C4)F)O
4.5 lsomeric SMILES
CCOC(=O)CC(=O)C[C@@H](/C=C/C1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=C(C=C4)F)O
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
