3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-0.4022 -1.9382 -0.4895 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5758 2.6378 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 2.5720 0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8011 1.6253 0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4329 -0.1410 -0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 -0.0277 -0.3962 N 0 0 3 0 0 0 0 0 0 0 0 0
-5.4181 -1.7313 0.6053 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 -1.3278 -0.2387 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6018 0.0419 -1.0043 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3190 -1.2491 -0.2266 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1964 0.4646 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0085 -0.9413 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 1.1157 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 -2.7681 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4455 0.5281 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 -3.8186 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 -3.6457 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 -0.6886 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9873 0.3253 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3559 -0.3450 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 -0.6679 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 1.6589 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 1.0132 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 -0.9399 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 2.0075 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 0.3158 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1262 1.4029 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5769 0.5460 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 3.9751 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2466 -0.1550 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 -2.0389 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 1.5444 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 -0.0379 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 -0.4363 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4512 -1.8643 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 1.9476 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5491 1.5379 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6292 -2.9711 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8677 1.2873 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2377 0.2428 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0941 -2.4976 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 -3.5925 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1915 -4.6962 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -4.4050 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7436 -3.2109 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3128 -0.3872 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8879 -1.1090 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 -1.7419 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0463 3.0297 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 4.6193 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 4.3091 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 4.1028 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7585 1.8123 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
2 29 1 0 0 0 0
3 27 2 0 0 0 0
4 28 1 0 0 0 0
4 53 1 0 0 0 0
5 28 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-fluoro-6-methoxy-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C21H24FN3O4/c1-29-16-7-13-18(25(12-4-5-12)9-14(20(13)26)21(27)28)17(22)19(16)24-8-11-3-2-6-23-15(11)10-24/h7,9,11-12,15,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,15+/m0/s1
4.3 InChlKey
UGXNFVOVJRJWHB-XHDPSFHLSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)C(=O)C(=CN2C3CC3)C(=O)O)F)N4CC5CCCNC5C4
4.5 lsomeric SMILES
COC1=C(C(=C2C(=C1)C(=O)C(=CN2C3CC3)C(=O)O)F)N4C[C@@H]5CCCN[C@@H]5C4
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
