3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-1.4269 -2.6314 0.3699 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 1.8946 -0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 -2.7982 0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 -2.0827 -0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6517 -0.1011 0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 0.0186 0.1483 N 0 0 3 0 0 0 0 0 0 0 0 0
-5.6265 0.0431 -0.9912 N 0 0 2 0 0 0 0 0 0 0 0 0
2.6467 1.1522 -0.1778 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 0.7932 0.9374 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3012 0.4999 -0.5678 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6778 0.9248 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1009 -0.4327 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7881 -0.3297 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1822 -0.6926 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1617 -1.0544 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 2.6132 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6336 3.3788 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 3.5828 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 -0.3616 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6715 -0.2849 -2.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5868 0.2112 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2352 0.5919 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4599 -1.7121 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 -1.1632 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 0.7083 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8721 -2.1174 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 -1.6133 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3481 -0.5672 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4077 2.3883 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7823 -0.8586 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7015 1.7323 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0975 1.4474 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 0.6578 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3758 1.9586 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3497 -1.4833 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 -0.3302 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8323 -0.0122 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1524 -1.2237 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5693 -1.5381 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8648 0.1499 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 -1.9763 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1921 -1.2698 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 2.9203 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2930 2.9061 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 4.2125 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4753 4.5139 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 3.2028 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3158 0.5576 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7028 -0.4801 -2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -1.1661 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6801 1.5068 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 -3.1760 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 3.4811 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 2.0822 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3312 2.0250 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9349 -2.3151 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 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 30 1 0 0 0 0
4 56 1 0 0 0 0
5 30 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 15 1 0 0 0 0
7 20 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
8 25 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 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 18 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 22 1 0 0 0 0
19 23 2 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C22H26FN3O4/c1-24-7-3-4-12-9-25(11-17(12)24)19-16(23)8-14-18(21(19)30-2)26(13-5-6-13)10-15(20(14)27)22(28)29/h8,10,12-13,17H,3-7,9,11H2,1-2H3,(H,28,29)/t12-,17+/m0/s1
4.3 InChlKey
RBOQKHOVSOJSBL-YVEFUNNKSA-N
4.4 Canonical SMILES
CN1CCCC2C1CN(C2)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)C5CC5)F
4.5 lsomeric SMILES
CN1CCC[C@@H]2[C@H]1CN(C2)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)C5CC5)F
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
