3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-0.9616 -3.4908 -0.1696 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 1.2281 -0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9670 -2.4797 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1207 -1.1778 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3152 0.8323 -0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2307 -1.0587 -0.1262 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.6484 0.1827 1.3158 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 1.1586 0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 -0.8782 -0.9381 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4907 -1.0786 0.5819 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9974 -0.3860 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 -1.6722 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5218 0.0481 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 2.5377 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7098 1.2896 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 3.7051 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 3.2535 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8254 0.9230 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 -1.1209 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 -0.0087 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0885 0.0475 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 -1.2817 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2329 -2.3665 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5038 1.0303 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -2.4516 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 -0.1243 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4069 -1.3908 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1274 1.7475 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6437 -0.0744 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 3.0569 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5405 -1.8569 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2836 -1.7744 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9250 0.7013 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 -0.6774 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7658 -1.4645 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 -2.7590 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4698 -0.5049 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3063 0.3395 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 2.7866 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8701 1.9791 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6123 1.8241 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8260 0.7658 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 3.5981 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 4.6379 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3320 3.8847 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 2.7550 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9162 1.8374 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7331 0.3354 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 1.9583 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6220 -3.4331 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 1.0414 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 1.8495 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2142 3.8133 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 2.9313 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 3.4370 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1008 -1.1811 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 27 2 0 0 0 0
4 29 1 0 0 0 0
4 56 1 0 0 0 0
5 29 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 42 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 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 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. International Nomenclature & Identifiers
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-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChI
InChI=1S/C22H26FN3O4/c1-2-30-21-18-14(20(27)15(22(28)29)10-26(18)13-5-6-13)8-16(23)19(21)25-9-12-4-3-7-24-17(12)11-25/h8,10,12-13,17,24H,2-7,9,11H2,1H3,(H,28,29)/t12-,17+/m0/s1
4.3 InChIKey
BFYROJNBHUWYDU-YVEFUNNKSA-N
4.4 Canonical SMILES
CCOC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
4.5 Isomeric SMILES
CCOC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
