3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-6.4630 -0.3132 -0.0993 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 2.9130 0.3523 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 2.4468 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7763 0.4890 1.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8022 -1.7074 0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0642 0.4318 -1.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3428 1.2848 0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7115 -0.4779 -0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -1.3308 -0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9899 0.3589 -0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 -0.1973 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1615 -2.7286 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6590 -3.8213 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 -3.3823 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -0.2693 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9549 -1.0572 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1354 1.0488 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7831 1.0384 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5149 -0.9311 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 0.5929 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -0.4749 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2405 1.1536 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 -0.7938 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 0.1517 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 1.3149 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 1.8853 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 2.1179 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9638 0.2574 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -2.9655 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2982 -3.5739 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8686 -4.7831 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -4.0509 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9294 -2.8692 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 -1.9401 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 0.4608 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4094 2.0438 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 -1.2974 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4307 -1.6737 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 -1.4613 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 1.8214 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8159 1.5796 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 -1.7864 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 -0.1562 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 3.1337 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5219 1.4414 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3180 1.3880 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 11 1 0 0 0 0
2 26 1 0 0 0 0
3 25 2 0 0 0 0
4 45 1 0 0 0 0
7 28 1 0 0 0 0
7 46 1 0 0 0 0
8 28 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 24 2 0 0 0 0
16 34 1 0 0 0 0
17 25 1 0 0 0 0
17 27 2 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 26 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
26 27 1 0 0 0 0
27 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)quinoline-3-carboxylic acid
4.2 InChI
InChI=1S/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27)
4.3 InChIKey
SDLYZOYQWKDWJG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)S(=O)(=O)O)F)C(=O)O
4.5 Isomeric SMILES
-
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)
