3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-1.4003 -2.5864 0.2871 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 1.9137 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4028 -1.2062 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6263 -2.8316 0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0407 -2.1628 -0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7173 -0.1807 0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 0.0706 0.0167 N 0 0 3 0 0 0 0 0 0 0 0 0
-5.4570 -0.0798 -1.1540 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7447 1.1287 -0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 0.9144 0.7295 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2093 0.5380 -0.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6149 0.9963 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 -0.3982 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 2.5914 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 -0.1449 1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2287 3.5661 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 3.3823 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2553 -0.3005 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 -0.3297 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 0.2054 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4152 -0.5987 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3211 0.6066 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 -1.1719 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 -1.6833 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 0.6645 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 -2.1090 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4163 -0.6155 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 -1.6438 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 -0.9295 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2545 2.3945 -1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6025 1.8835 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0765 1.4348 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 2.0200 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 0.7265 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6358 -0.3241 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2814 -1.4428 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5348 2.8880 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 0.1467 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 -1.1102 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6101 4.4869 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 3.1877 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 2.9242 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 4.2189 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5935 -0.2235 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8161 0.6169 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7171 -1.1157 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7861 1.4506 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1178 -3.1697 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 3.4869 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 2.0125 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 2.0977 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9899 -2.4100 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 21 2 0 0 0 0
4 28 2 0 0 0 0
5 29 1 0 0 0 0
5 52 1 0 0 0 0
6 29 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 44 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 24 2 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
23 26 2 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4aS,7aS)-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C21H22FN3O5/c1-30-20-17-12(19(27)13(21(28)29)8-25(17)11-3-4-11)6-14(22)18(20)24-7-10-2-5-16(26)23-15(10)9-24/h6,8,10-11,15H,2-5,7,9H2,1H3,(H,23,26)(H,28,29)/t10-,15+/m0/s1
4.3 InChlKey
XDBHDQAHSLACTF-ZUZCIYMTSA-N
4.4 Canonical SMILES
COC1=C2C(=CC(=C1N3CC4CCC(=O)NC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
4.5 lsomeric SMILES
COC1=C2C(=CC(=C1N3C[C@@H]4CCC(=O)N[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)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
